Dataset[<|740 -> <|"Name" -> "methotrexate", "NCINumber" -> 740, "CASNumber" -> "59-05-2", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "N", "N", "N", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 23}, "Single"], Bond[{1, 50}, "Single"], Bond[{2, 20}, "Double"], Bond[{3, 23}, "Double"], Bond[{4, 28}, "Single"], Bond[{4, 51}, "Single"], Bond[{5, 28}, "Double"], Bond[{6, 16}, "Single"], Bond[{6, 18}, "Single"], Bond[{6, 27}, "Single"], Bond[{7, 20}, "Single"], Bond[{7, 39}, "Single"], Bond[{8, 26}, "Aromatic"], Bond[{8, 30}, "Aromatic"], Bond[{9, 29}, "Aromatic"], Bond[{9, 31}, "Aromatic"], Bond[{10, 31}, "Aromatic"], Bond[{10, 33}, "Aromatic"], Bond[{11, 32}, "Aromatic"], Bond[{11, 33}, "Aromatic"], Bond[{12, 32}, "Single"], Bond[{12, 52}, "Single"], Bond[{12, 53}, "Single"], Bond[{13, 33}, "Single"], Bond[{13, 54}, "Single"], Bond[{13, 55}, "Single"], Bond[{14, 7}, "Single"], Bond[{14, 15}, "Single"], Bond[{14, 23}, "Single"], Bond[{14, 34}, "Single"], Bond[{15, 17}, "Single"], Bond[{15, 35}, "Single"], Bond[{15, 36}, "Single"], Bond[{16, 21}, "Aromatic"], Bond[{16, 22}, "Aromatic"], Bond[{17, 28}, "Single"], Bond[{17, 37}, "Single"], Bond[{17, 38}, "Single"], Bond[{18, 26}, "Single"], Bond[{18, 40}, "Single"], Bond[{18, 41}, "Single"], Bond[{19, 20}, "Single"], Bond[{19, 24}, "Aromatic"], Bond[{19, 25}, "Aromatic"], Bond[{21, 24}, "Aromatic"], Bond[{21, 42}, "Single"], Bond[{22, 25}, "Aromatic"], Bond[{22, 43}, "Single"], Bond[{24, 44}, "Single"], Bond[{25, 45}, "Single"], Bond[{26, 29}, "Aromatic"], Bond[{27, 46}, "Single"], Bond[{27, 47}, "Single"], Bond[{27, 48}, "Single"], Bond[{29, 49}, "Single"], Bond[{30, 31}, "Aromatic"], Bond[{30, 32}, "Aromatic"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{55, 3}, {{{6.5179, 0.3531, -1.5939}, {4.8206, 1.5916, -0.0128}, {7.0317, -1.8427, -1.6108}, {5.673, -3.6236, 4.4936}, {6.5097, -4.5911, 2.6371}, {-1.6122, 1.3299, -0.1187}, {4.5192, -0.6333, 0.3486}, {-4.2477, 0.3393, -1.4258}, {-5.8958, 2.5995, -1.4652}, {-7.7715, 1.3109, -1.4217}, {-7.6525, -1.0404, -1.3655}, {-5.6287, -2.1745, -1.4356}, {-9.701, 0.0386, -1.3666}, {5.9552, -0.9193, 0.3909}, {6.2174, -2.2703, 1.0672}, {-0.2122, 1.1786, -0.0958}, {5.8227, -2.2632, 2.5467}, {-2.2077, 1.7524, -1.4041}, {2.5834, 0.8091, 0.0782}, {4.0548, 0.6485, 0.1598}, {0.3469, 0.2402, 0.7893}, {0.6661, 1.9265, -0.8934}, {6.5521, -0.8802, -1.0297}, {1.7289, 0.0494, 0.8789}, {2.053, 1.7547, -0.8005}, {-3.7147, 1.5829, -1.4417}, {-2.0984, 2.0254, 1.0794}, {6.05, -3.6087, 3.1944}, {-4.545, 2.6892, -1.4681}, {-5.6147, 0.2525, -1.4321}, {-6.4447, 1.3798, -1.445}, {-6.3142, -0.9494, -1.3883}, {-8.3257, 0.1052, -1.4005}, {6.4588, -0.1321, 0.9669}, {7.2821, -2.5254, 0.9823}, {5.6696, -3.0644, 0.5424}, {6.4183, -1.5178, 3.0849}, {4.7602, -2.0183, 2.652}, {3.8959, -1.3958, 0.1015}, {-1.8001, 1.1437, -2.2221}, {-1.9557, 2.7992, -1.6162}, {-0.3121, -0.3622, 1.412}, {0.2975, 2.6777, -1.5852}, {2.1165, -0.674, 1.5898}, {2.712, 2.3591, -1.4207}, {-1.8524, 3.0926, 1.0381}, {-3.1849, 1.9269, 1.1711}, {-1.6783, 1.6069, 2.0012}, {-4.1545, 3.702, -1.4799}, {6.0697, 1.0257, -1.0223}, {5.3262, -2.7727, 4.821}, {-6.2761, -2.936, -1.2656}, {-4.806, -2.1658, -0.8398}, {-10.092, 0.8988, -1.008}, {-10.0106, -0.8284, -0.9517}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 14, "Direction" -> "Clockwise"|>}}], "SMILES" -> "CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O", "InChI" -> "InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1", "InChIKey" -> "FBOZXECLQNJBKD-ZDUSSCGKSA-N"|>, 750 -> <|"Name" -> "busulfan", "NCINumber" -> 750, "CASNumber" -> "55-98-1", "Molecule" -> Molecule[{"S", "S", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 3}, "Single"], Bond[{1, 5}, "Double"], Bond[{1, 6}, "Double"], Bond[{1, 13}, "Single"], Bond[{2, 4}, "Single"], Bond[{2, 7}, "Double"], Bond[{2, 8}, "Double"], Bond[{2, 14}, "Single"], Bond[{3, 11}, "Single"], Bond[{4, 12}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 11}, "Single"], Bond[{9, 15}, "Single"], Bond[{9, 16}, "Single"], Bond[{10, 12}, "Single"], Bond[{10, 17}, "Single"], Bond[{10, 18}, "Single"], Bond[{11, 19}, "Single"], Bond[{11, 20}, "Single"], Bond[{12, 21}, "Single"], Bond[{12, 22}, "Single"], Bond[{13, 23}, "Single"], Bond[{13, 24}, "Single"], Bond[{13, 25}, "Single"], Bond[{14, 26}, "Single"], Bond[{14, 27}, "Single"], Bond[{14, 28}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{28, 3}, {{{2.9812, -3.378, -0.0521}, {-3.1661, 3.2236, 0.0412}, {2.2916, -1.9426, 0.2952}, {-2.3999, 1.8718, -0.4544}, {4.3584, -3.1414, -0.4271}, {2.0859, -4.1607, -0.8788}, {-2.5798, 3.687, 1.2818}, {-4.5906, 3.0138, -0.0976}, {0.648, -0.2245, 0.1414}, {-0.7327, 0.1655, -0.3728}, {1.0268, -1.6405, -0.2733}, {-1.131, 1.5589, 0.099}, {2.9459, -4.04, 1.5956}, {-2.6246, 4.2939, -1.2701}, {0.6832, -0.1448, 1.2351}, {1.4035, 0.4771, -0.2344}, {-0.7573, 0.1253, -1.4688}, {-1.4837, -0.557, -0.0288}, {1.0822, -1.7132, -1.3651}, {0.2853, -2.3557, 0.0998}, {-1.1813, 1.5747, 1.1932}, {-0.4003, 2.3022, -0.2375}, {3.5185, -3.3837, 2.2534}, {3.3965, -5.0342, 1.5724}, {1.907, -4.1086, 1.9242}, {-3.09, 5.2707, -1.122}, {-2.9382, 3.8707, -2.2258}, {-1.5384, 4.3896, -1.2237}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "CS(=O)(=O)OCCCCOS(=O)(=O)C", "InChI" -> "InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3", "InChIKey" -> "COVZYZSDYWQREU-UHFFFAOYSA-N"|>, 752 -> <|"Name" -> "thioguanine", "NCINumber" -> 752, "CASNumber" -> "154-42-7", "Molecule" -> Molecule[{"S", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H"}, {Bond[{1, 9}, "Double"], Bond[{2, 8}, "Aromatic"], Bond[{2, 10}, "Aromatic"], Bond[{2, 12}, "Single"], Bond[{3, 7}, "Aromatic"], Bond[{3, 11}, "Aromatic"], Bond[{3, 13}, "Single"], Bond[{4, 8}, "Aromatic"], Bond[{4, 11}, "Aromatic"], Bond[{5, 9}, "Aromatic"], Bond[{5, 10}, "Aromatic"], Bond[{6, 10}, "Single"], Bond[{6, 15}, "Single"], Bond[{6, 16}, "Single"], Bond[{7, 8}, "Aromatic"], Bond[{7, 9}, "Aromatic"], Bond[{11, 14}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{16, 3}, {{{0.5423, -3.2128, -0.1536}, {-0.8116, 1.0565, 0.04}, {2.2523, -0.4887, 0.0744}, {1.5176, 1.6162, 0.1604}, {-1.3605, -1.2628, -0.2223}, {-2.9608, 0.3831, -0.2439}, {0.8868, -0.5575, 0.0085}, {0.4839, 0.7455, 0.0763}, {-0.0345, -1.6439, -0.1231}, {-1.66, 0.0013, -0.1458}, {2.584, 0.8406, 0.1608}, {-1.1218, 2.0026, -0.1194}, {2.892, -1.2723, 0.0482}, {3.6116, 1.1757, 0.2183}, {-3.2501, 1.0467, 0.4643}, {-3.5711, -0.43, -0.2431}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "c1[nH]c2c(n1)nc(nc2S)N", "InChI" -> "InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)", "InChIKey" -> "WYWHKKSPHMUBEB-UHFFFAOYSA-N"|>, 755 -> <|"Name" -> "mercaptopurine", "NCINumber" -> 755, "CASNumber" -> "50-44-2", "Molecule" -> Molecule[{"S", "C", "N", "H", Atom["C", "UnpairedElectronCount" -> 1], "N", "C", "N", "H", Atom["C", "UnpairedElectronCount" -> 1], "N", "C"}, {Bond[{1, 2}, "Double"], Bond[{2, 3}, "Aromatic"], Bond[{3, 5}, "Aromatic"], Bond[{3, 4}, "Single"], Bond[{5, 6}, "Aromatic"], Bond[{6, 7}, "Aromatic"], Bond[{7, 8}, "Aromatic"], Bond[{8, 10}, "Aromatic"], Bond[{8, 9}, "Single"], Bond[{10, 11}, "Aromatic"], Bond[{11, 12}, "Aromatic"], Bond[{12, 7}, "Aromatic"], Bond[{12, 2}, "Aromatic"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{12, 3}, {{{1.9169, 1.8414, 1.5564}, {1.1632, 0.9, 0.4318}, {1.6228, 0.6368, -0.8569}, {2.4871, 1.0204, -1.2086}, {0.859, -0.1643, -1.6359}, {-0.1456, -0.7784, -1.624}, {-0.6506, -0.5542, -0.3614}, {-1.8123, -1.0562, 0.1434}, {-2.4622, -1.6601, -0.3362}, {-1.9362, -0.5878, 1.428}, {-0.9275, 0.1841, 1.7823}, {-0.1145, 0.2182, 0.6811}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "c1[nH]c2c(n1)ncnc2S", "InChI" -> "InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)", "InChIKey" -> "GLVAUDGFNGKCSF-UHFFFAOYSA-N"|>, 762 -> <|"Name" -> "mechlorethamine", "NCINumber" -> 762, "CASNumber" -> "51-75-2", "Molecule" -> Molecule[{"Cl", "Cl", "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 7}, "Single"], Bond[{2, 8}, "Single"], Bond[{3, 4}, "Single"], Bond[{3, 5}, "Single"], Bond[{3, 6}, "Single"], Bond[{4, 7}, "Single"], Bond[{4, 9}, "Single"], Bond[{4, 10}, "Single"], Bond[{5, 8}, "Single"], Bond[{5, 11}, "Single"], Bond[{5, 12}, "Single"], Bond[{6, 13}, "Single"], Bond[{6, 14}, "Single"], Bond[{6, 15}, "Single"], Bond[{7, 16}, "Single"], Bond[{7, 17}, "Single"], Bond[{8, 18}, "Single"], Bond[{8, 19}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{19, 3}, {{{3.7376, -1.4447, -0.6249}, {-2.607, 3.043, -0.6252}, {-0.1248, -0.1764, -0.1421}, {1.3574, -0.1768, -0.2105}, {-0.6188, 1.221, -0.2106}, {-0.5944, -0.8403, 1.08}, {1.9673, -1.5656, -0.4374}, {-2.1315, 1.3335, -0.4377}, {1.6684, 0.451, -1.0563}, {1.7811, 0.2791, 0.6944}, {-0.1303, 1.7233, -1.0563}, {-0.3301, 1.7724, 0.6943}, {-0.2379, -0.3362, 1.9853}, {-1.6874, -0.8801, 1.1148}, {-0.2679, -1.8841, 1.1149}, {1.5697, -2.0265, -1.3468}, {1.786, -2.2367, 0.4057}, {-2.4335, 0.8051, -1.3471}, {-2.7039, 0.9391, 0.4053}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "CN(CCCl)CCCl", "InChI" -> "InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3", "InChIKey" -> "HAWPXGHAZFHHAD-UHFFFAOYSA-N"|>, 1895 -> <|"Name" -> "guanazole", "NCINumber" -> 1895, "CASNumber" -> "1455-77-2", "Molecule" -> Molecule[{"N", "N", "N", "N", "N", "C", "C", "H", "H", "H", "H", "H"}, {Bond[{1, 3}, "Aromatic"], Bond[{1, 6}, "Aromatic"], Bond[{1, 8}, "Single"], Bond[{2, 6}, "Aromatic"], Bond[{2, 7}, "Aromatic"], Bond[{3, 7}, "Aromatic"], Bond[{4, 6}, "Single"], Bond[{4, 9}, "Single"], Bond[{4, 10}, "Single"], Bond[{5, 7}, "Single"], Bond[{5, 11}, "Single"], Bond[{5, 12}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{12, 3}, {{{-0.5882, -1.1621, -0.1391}, {0.1647, 0.8782, -0.0557}, {0.745, -1.322, -0.1382}, {-2.1993, 0.5862, -0.0363}, {2.4175, 0.3508, -0.1088}, {-0.9279, 0.1598, -0.0729}, {1.1522, -0.0562, -0.1167}, {-1.1925, -1.9709, -0.1893}, {-2.3273, 1.5711, 0.1824}, {-2.9503, -0.0017, 0.3059}, {3.1162, -0.3278, 0.1598}, {2.59, 1.2946, 0.2087}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "c1([nH]nc(n1)N)N", "InChI" -> "InChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)", "InChIKey" -> "PKWIYNIDEDLDCJ-UHFFFAOYSA-N"|>, 3051 -> <|"Name" -> "N-methylformamide", "NCINumber" -> 3051, "CASNumber" -> "123-39-7", "Molecule" -> Molecule[{"O", "N", "C", "C", "H", "H", "H", "H", "H"}, {Bond[{1, 4}, "Double"], Bond[{2, 3}, "Single"], Bond[{2, 4}, "Single"], Bond[{2, 8}, "Single"], Bond[{3, 5}, "Single"], Bond[{3, 6}, "Single"], Bond[{3, 7}, "Single"], Bond[{4, 9}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{9, 3}, {{{-2.3559, 0.7512, 0.}, {-0.3794, -0.3691, 0.}, {1.0588, -0.388, 0.}, {-1.1332, 0.7659, 0.}, {1.395, -0.9232, 0.8913}, {1.395, -0.9232, -0.8913}, {1.4663, 0.6261, 0.}, {-0.9011, -1.2378, 0.}, {-0.5457, 1.6981, 0.}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "CNC=O", "InChI" -> "InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)", "InChIKey" -> "ATHHXGZTWNVVOU-UHFFFAOYSA-N"|>, 3053 -> <|"Name" -> "dactinomycin", "NCINumber" -> 3053, "CASNumber" -> "50-76-0", "Molecule" -> Molecule[{"C", "C", "C", "N", "O", "C", "C", "C", "C", "C", "C", "C", "N", "O", "N", "C", "C", "O", "C", "C", "C", "C", "N", "O", "C", "C", "C", "N", "O", "C", "O", "C", "O", "C", "C", "C", "N", "O", "C", "C", "C", "C", "C", "C", "H", "C", "O", "N", "C", "C", "C", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "N", "O", "C", "O", "C", "O", "C", "C", "C", "N", "O", "C", "C", "C", "C", "C", "C", "H", "C", "O", "N", "C", "C", "C", "O", "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{1, 3}, "Aromatic"], Bond[{1, 4}, "Aromatic"], Bond[{2, 5}, "Aromatic"], Bond[{2, 6}, "Aromatic"], Bond[{3, 7}, "Single"], Bond[{3, 8}, "Aromatic"], Bond[{4, 9}, "Aromatic"], Bond[{5, 10}, "Aromatic"], Bond[{6, 11}, "Aromatic"], Bond[{6, 12}, "Single"], Bond[{7, 13}, "Single"], Bond[{7, 14}, "Double"], Bond[{8, 15}, "Single"], Bond[{8, 11}, "Aromatic"], Bond[{9, 16}, "Aromatic"], Bond[{9, 10}, "Aromatic"], Bond[{10, 17}, "Aromatic"], Bond[{11, 18}, "Double"], Bond[{12, 93}, "Single"], Bond[{12, 94}, "Single"], Bond[{12, 95}, "Single"], Bond[{13, 96}, "Single"], Bond[{15, 97}, "Single"], Bond[{15, 98}, "Single"], Bond[{16, 19}, "Single"], Bond[{16, 20}, "Aromatic"], Bond[{17, 21}, "Aromatic"], Bond[{17, 22}, "Single"], Bond[{19, 23}, "Single"], Bond[{19, 24}, "Double"], Bond[{20, 21}, "Aromatic"], Bond[{20, 99}, "Single"], Bond[{21, 100}, "Single"], Bond[{22, 101}, "Single"], Bond[{22, 102}, "Single"], Bond[{22, 103}, "Single"], Bond[{23, 104}, "Single"], Bond[{25, 13}, "Single"], Bond[{25, 26}, "Single"], Bond[{25, 27}, "Single"], Bond[{25, 105}, "Single"], Bond[{26, 28}, "Single"], Bond[{26, 29}, "Double"], Bond[{27, 30}, "Single"], Bond[{27, 31}, "Single"], Bond[{27, 106}, "Single"], Bond[{28, 34}, "Single"], Bond[{28, 107}, "Single"], Bond[{30, 108}, "Single"], Bond[{30, 109}, "Single"], Bond[{30, 110}, "Single"], Bond[{31, 32}, "Single"], Bond[{32, 33}, "Double"], Bond[{32, 55}, "Single"], Bond[{34, 35}, "Single"], Bond[{34, 36}, "Single"], Bond[{34, 111}, "Single"], Bond[{35, 43}, "Single"], Bond[{35, 44}, "Single"], Bond[{35, 112}, "Single"], Bond[{36, 37}, "Single"], Bond[{36, 38}, "Double"], Bond[{37, 39}, "Single"], Bond[{37, 40}, "Single"], Bond[{39, 41}, "Single"], Bond[{39, 113}, "Single"], Bond[{39, 114}, "Single"], Bond[{40, 42}, "Single"], Bond[{40, 45}, "Single"], Bond[{40, 46}, "Single"], Bond[{41, 42}, "Single"], Bond[{41, 115}, "Single"], Bond[{41, 116}, "Single"], Bond[{42, 117}, "Single"], Bond[{42, 118}, "Single"], Bond[{43, 119}, "Single"], Bond[{43, 120}, "Single"], Bond[{43, 121}, "Single"], Bond[{44, 122}, "Single"], Bond[{44, 123}, "Single"], Bond[{44, 124}, "Single"], Bond[{46, 47}, "Double"], Bond[{46, 48}, "Single"], Bond[{48, 49}, "Single"], Bond[{48, 50}, "Single"], Bond[{49, 51}, "Single"], Bond[{49, 125}, "Single"], Bond[{49, 126}, "Single"], Bond[{50, 127}, "Single"], Bond[{50, 128}, "Single"], Bond[{50, 129}, "Single"], Bond[{51, 52}, "Double"], Bond[{51, 53}, "Single"], Bond[{53, 54}, "Single"], Bond[{53, 55}, "Single"], Bond[{54, 130}, "Single"], Bond[{54, 131}, "Single"], Bond[{54, 132}, "Single"], Bond[{55, 56}, "Single"], Bond[{55, 133}, "Single"], Bond[{56, 57}, "Single"], Bond[{56, 58}, "Single"], Bond[{56, 134}, "Single"], Bond[{57, 135}, "Single"], Bond[{57, 136}, "Single"], Bond[{57, 137}, "Single"], Bond[{58, 138}, "Single"], Bond[{58, 139}, "Single"], Bond[{58, 140}, "Single"], Bond[{59, 23}, "Single"], Bond[{59, 60}, "Single"], Bond[{59, 61}, "Single"], Bond[{59, 141}, "Single"], Bond[{60, 62}, "Single"], Bond[{60, 63}, "Double"], Bond[{61, 64}, "Single"], Bond[{61, 65}, "Single"], Bond[{61, 142}, "Single"], Bond[{62, 68}, "Single"], Bond[{62, 143}, "Single"], Bond[{64, 144}, "Single"], Bond[{64, 145}, "Single"], Bond[{64, 146}, "Single"], Bond[{65, 66}, "Single"], Bond[{66, 67}, "Double"], Bond[{66, 89}, "Single"], Bond[{68, 69}, "Single"], Bond[{68, 70}, "Single"], Bond[{68, 147}, "Single"], Bond[{69, 77}, "Single"], Bond[{69, 78}, "Single"], Bond[{69, 148}, "Single"], Bond[{70, 71}, "Single"], Bond[{70, 72}, "Double"], Bond[{71, 73}, "Single"], Bond[{71, 74}, "Single"], Bond[{73, 75}, "Single"], Bond[{73, 149}, "Single"], Bond[{73, 150}, "Single"], Bond[{74, 76}, "Single"], Bond[{74, 79}, "Single"], Bond[{74, 80}, "Single"], Bond[{75, 76}, "Single"], Bond[{75, 151}, "Single"], Bond[{75, 152}, "Single"], Bond[{76, 153}, "Single"], Bond[{76, 154}, "Single"], Bond[{77, 155}, "Single"], Bond[{77, 156}, "Single"], Bond[{77, 157}, "Single"], Bond[{78, 158}, "Single"], Bond[{78, 159}, "Single"], Bond[{78, 160}, "Single"], Bond[{80, 81}, "Double"], Bond[{80, 82}, "Single"], Bond[{82, 83}, "Single"], Bond[{82, 84}, "Single"], Bond[{83, 85}, "Single"], Bond[{83, 161}, "Single"], Bond[{83, 162}, "Single"], Bond[{84, 163}, "Single"], Bond[{84, 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{5.0627, 6.1931, 0.1374}, {4.2838, 6.8314, 3.415}, {2.7035, 6.7182, 2.592}, {4.0953, 7.5213, 1.797}, {5.1501, 4.5453, -1.8067}, {4.6278, 5.7361, -2.9797}, {4.2134, 3.9927, -3.1793}, {1.7014, 6.4051, -2.6124}, {2.2389, 3.7156, -4.0113}, {-0.2055, 5.464, -4.559}, {-0.2039, 3.7714, -4.0109}, {0.3834, 4.1675, -5.6126}, {2.1402, 6.6092, -5.0434}, {2.4269, 5.1817, -6.0497}, {3.6043, 5.6378, -4.841}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 25, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 27, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 34, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 40, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 55, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 59, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 61, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 68, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 74, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 89, "Direction" -> "Clockwise"|>}}], "SMILES" -> "Cc1ccc(c2c1oc-3c(c(=O)c(c(c3n2)C(=O)N[C@H]4[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]5CCCN5C(=O)[C@H](NC4=O)C(C)C)C)C)C(C)C)C)N)C)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C", "InChI" -> "InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1", "InChIKey" -> "RJURFGZVJUQBHK-IIXSONLDSA-N"|>, 3088 -> <|"Name" -> "chlorambucil", "NCINumber" -> 3088, "CASNumber" -> "305-03-3", "Molecule" -> Molecule[{"Cl", "Cl", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 17}, "Single"], Bond[{2, 18}, "Single"], Bond[{3, 19}, "Single"], Bond[{3, 38}, "Single"], Bond[{4, 19}, "Double"], Bond[{5, 6}, "Single"], Bond[{5, 10}, "Single"], Bond[{5, 11}, "Single"], Bond[{6, 12}, "Aromatic"], Bond[{6, 13}, "Aromatic"], Bond[{7, 8}, "Single"], Bond[{7, 9}, "Single"], Bond[{7, 20}, "Single"], Bond[{7, 21}, "Single"], Bond[{8, 14}, "Aromatic"], Bond[{8, 15}, "Aromatic"], Bond[{9, 16}, "Single"], Bond[{9, 22}, "Single"], Bond[{9, 23}, "Single"], Bond[{10, 17}, "Single"], Bond[{10, 24}, "Single"], Bond[{10, 25}, "Single"], Bond[{11, 18}, "Single"], Bond[{11, 26}, "Single"], Bond[{11, 27}, "Single"], Bond[{12, 14}, "Aromatic"], Bond[{12, 28}, "Single"], Bond[{13, 15}, "Aromatic"], Bond[{13, 29}, "Single"], Bond[{14, 30}, "Single"], Bond[{15, 31}, "Single"], Bond[{16, 19}, "Single"], Bond[{16, 32}, "Single"], Bond[{16, 33}, "Single"], Bond[{17, 34}, "Single"], Bond[{17, 35}, "Single"], Bond[{18, 36}, "Single"], Bond[{18, 37}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{38, 3}, {{{-0.9981, -4.255, 3.1618}, {-3.7597, -2.6727, -3.9826}, {3.5932, 5.5666, 2.387}, {2.5396, 3.8374, 3.3787}, {-1.5208, -2.6809, 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"InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)", "InChIKey" -> "JCKYGMPEJWAADB-UHFFFAOYSA-N"|>, 4728 -> <|"Name" -> "aminothiadiazole", "NCINumber" -> 4728, "CASNumber" -> "4005-51-0", "Molecule" -> Molecule[{"S", "N", "N", "N", "C", "C", "H", "H", "H"}, {Bond[{1, 5}, "Aromatic"], Bond[{1, 6}, "Aromatic"], Bond[{2, 4}, "Aromatic"], Bond[{2, 5}, "Aromatic"], Bond[{3, 5}, "Single"], Bond[{3, 8}, "Single"], Bond[{3, 9}, "Single"], Bond[{4, 6}, "Aromatic"], Bond[{6, 7}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{9, 3}, {{{-1.2935, -0.5801, 0.08}, {0.7196, 0.9602, -0.2063}, {1.2826, -1.3208, -0.0299}, {-0.3835, 1.7929, -0.2055}, {0.3982, -0.3072, -0.0698}, {-1.5003, 1.1135, -0.0695}, {-2.471, 1.5879, -0.0499}, {2.2478, -1.0591, 0.1398}, {1.0002, -2.1873, 0.411}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "c1nnc(s1)N", "InChI" -> "InChI=1S/C2H3N3S/c3-2-5-4-1-6-2/h1H,(H2,3,5)", "InChIKey" -> "QUKGLNCXGVWCJX-UHFFFAOYSA-N"|>, 6396 -> <|"Name" -> "thiotepa", "NCINumber" -> 6396, "CASNumber" -> "52-24-4", "Molecule" -> Molecule[{"S", "P", "N", "N", "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Double"], Bond[{2, 3}, "Single"], Bond[{2, 4}, "Single"], Bond[{2, 5}, "Single"], Bond[{3, 6}, "Single"], Bond[{3, 7}, "Single"], Bond[{4, 8}, "Single"], Bond[{4, 9}, "Single"], Bond[{5, 10}, "Single"], Bond[{5, 11}, "Single"], Bond[{6, 7}, "Single"], Bond[{6, 12}, "Single"], Bond[{6, 13}, "Single"], Bond[{7, 14}, "Single"], Bond[{7, 15}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 16}, "Single"], Bond[{8, 17}, "Single"], Bond[{9, 18}, "Single"], Bond[{9, 19}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 20}, "Single"], Bond[{10, 21}, "Single"], Bond[{11, 22}, "Single"], Bond[{11, 23}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{23, 3}, {{{-1.4651, -1.5222, -1.305}, {-0.3971, -0.1751, -0.3379}, {0.7619, 0.6593, -1.2047}, {-1.3372, 1.0767, 0.2366}, {0.5055, -0.7089, 0.9646}, {1.4441, 0.0726, -2.3473}, {0.453, 1.1965, -2.5235}, {-2.0275, 0.9873, 1.5137}, {-0.8864, 1.9541, 1.3067}, {1.3836, -1.8642, 0.8166}, {0.1718, -1.9129, 1.711}, {1.1612, -0.9199, -2.6721}, {2.4977, 0.3048, -2.4385}, {-0.5163, 0.974, -2.9515}, {0.8327, 2.1895, -2.7268}, {-3.0355, 1.3818, 1.5318}, {-1.8607, 0.1144, 2.1299}, {-1.1197, 3.0038, 1.1827}, {0.0673, 1.7449, 1.7734}, {2.3591, -1.7746, 1.277}, {1.3574, -2.4119, -0.1169}, {0.329, -1.8654, 2.7814}, {-0.6787, -2.5044, 1.3987}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "C1CN1P(=S)(N2CC2)N3CC3", "InChI" -> "InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2", "InChIKey" -> "FOCVUCIESVLUNU-UHFFFAOYSA-N"|>, 7365 -> <|"Name" -> "DON", "NCINumber" -> 7365, "CASNumber" -> "157-03-9", "Molecule" -> Molecule[{Atom["N", "FormalCharge" -> 1], Atom["N", "FormalCharge" -> -1], "C", "C", "O", "C", "C", "O", "C", "O", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Double"], Bond[{1, 4}, "Double"], Bond[{3, 6}, "Single"], Bond[{3, 5}, "Double"], Bond[{3, 10}, "Single"], Bond[{4, 7}, "Single"], Bond[{4, 13}, "Single"], Bond[{6, 9}, "Single"], Bond[{6, 12}, "Single"], Bond[{6, 14}, "Single"], Bond[{7, 8}, "Double"], Bond[{7, 11}, "Single"], Bond[{9, 11}, "Single"], Bond[{9, 15}, "Single"], Bond[{9, 16}, "Single"], Bond[{10, 17}, "Single"], Bond[{11, 18}, "Single"], Bond[{11, 19}, "Single"], Bond[{12, 20}, "Single"], Bond[{12, 21}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{21, 3}, {{{3.5932, -2.1822, -0.5216}, {4.3523, -2.3141, -1.3621}, {-2.2284, 1.9707, 0.3982}, {2.7107, -2.0602, 0.4402}, {-3.011, 2.2619, 1.2908}, {-1.6294, 0.5679, 0.2118}, {2.0077, -0.756, 0.4659}, {2.6779, 0.2508, 0.6305}, {-0.1007, 0.5931, 0.2975}, {-1.8621, 2.8577, -0.5576}, {0.5078, -0.8112, 0.3314}, {-2.0885, -0.0258, -1.0601}, {2.4569, -2.8223, 1.1837}, {-2.0159, -0.0516, 1.0306}, {0.199, 1.1435, 1.1993}, {0.3272, 1.151, -0.5456}, {-1.2075, 2.5094, -1.1905}, {0.1096, -1.373, 1.1834}, {0.2725, -1.3525, -0.5912}, {-1.971, 0.6172, -1.8406}, {-3.1002, -0.1742, -0.994}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 6, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "C(CC(=O)C=[N+]=[N-])[C@@H](C(=O)O)N", "InChI" -> "InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)/t5-/m0/s1", "InChIKey" -> "YCWQAMGASJSUIP-YFKPBYRVSA-N"|>, 8806 -> <|"Name" -> "melphalan", "NCINumber" -> 8806, "CASNumber" -> "148-82-3", "Molecule" -> Molecule[{Atom["N", "FormalCharge" -> 1], "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "C", "Cl", "C", "C", "Cl", "C", "O", Atom["O", "FormalCharge" -> -1], "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{1, 20}, "Single"], Bond[{1, 21}, "Single"], Bond[{1, 22}, "Single"], Bond[{2, 3}, "Single"], Bond[{2, 17}, "Single"], Bond[{2, 23}, "Single"], Bond[{3, 4}, "Single"], Bond[{3, 24}, "Single"], Bond[{3, 25}, "Single"], Bond[{4, 5}, "Aromatic"], Bond[{5, 6}, "Aromatic"], Bond[{5, 26}, "Single"], Bond[{6, 7}, "Aromatic"], Bond[{6, 27}, "Single"], Bond[{7, 8}, "Aromatic"], Bond[{7, 10}, "Single"], Bond[{8, 9}, "Aromatic"], Bond[{8, 28}, "Single"], Bond[{9, 4}, "Aromatic"], Bond[{9, 29}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 14}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 30}, "Single"], Bond[{11, 31}, "Single"], Bond[{12, 13}, "Single"], Bond[{12, 32}, "Single"], Bond[{12, 33}, "Single"], Bond[{14, 15}, "Single"], Bond[{14, 34}, "Single"], Bond[{14, 35}, "Single"], Bond[{15, 16}, "Single"], Bond[{15, 36}, "Single"], Bond[{15, 37}, "Single"], Bond[{17, 18}, "Double"], Bond[{17, 19}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{37, 3}, {{{3.6883, -0.6199, -1.3673}, {4.0117, -1.0583, 0.0577}, {2.8382, -1.8237, 0.6666}, {1.5107, -1.1018, 0.5836}, {1.351, 0.2001, 1.0553}, {0.0997, 0.8367, 0.9975}, {-1.0485, 0.2138, 0.4767}, {-0.8633, -1.1118, 0.046}, {0.3834, -1.7573, 0.0907}, {-2.2986, 0.8561, 0.4618}, {-2.3298, 2.3273, 0.2367}, {-3.6309, 2.9995, 0.689}, {-3.5142, 4.7713, 0.5215}, {-3.5035, 0.0843, 0.0726}, {-3.7164, 0.0361, -1.4421}, {-5.1706, -0.9105, -1.8408}, {5.2906, -1.9385, 0.0213}, {5.826, -1.8479, -1.1341}, {5.5868, -2.587, 1.0441}, {3.4558, 0.3669, -1.4572}, {3.0095, -1.2357, -1.8161}, {4.6052, -0.8207, -1.8408}, {4.2424, -0.1382, 0.6047}, {3.0369, -2.0397, 1.7239}, {2.7541, -2.8007, 0.1717}, {2.1802, 0.7344, 1.5148}, {0.0498, 1.8278, 1.4381}, {-1.6872, -1.7059, -0.3374}, {0.4443, -2.7927, -0.2416}, {-2.1582, 2.5253, -0.8288}, {-1.5265, 2.8275, 0.7829}, {-3.85, 2.7745, 1.7372}, {-4.4816, 2.686, 0.0782}, {-4.3839, 0.532, 0.5486}, {-3.4725, -0.9253, 0.5009}, {-2.8709, -0.4228, -1.961}, {-3.858, 1.0391, -1.8549}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 2, "Direction" -> "Clockwise"|>}}], "SMILES" -> "c1cc(ccc1C[C@@H](C(=O)O)N)N(CCCl)CCCl", "InChI" -> "InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1", "InChIKey" -> "SGDBTWWWUNNDEQ-LBPRGKRZSA-N"|>, 9706 -> <|"Name" -> "tretamine", "NCINumber" -> 9706, "CASNumber" -> "51-18-3", "Molecule" -> Molecule[{"N", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 7}, "Single"], Bond[{1, 8}, "Single"], Bond[{1, 13}, "Single"], Bond[{2, 9}, "Single"], Bond[{2, 10}, "Single"], Bond[{2, 14}, "Single"], Bond[{3, 11}, "Single"], Bond[{3, 12}, "Single"], Bond[{3, 15}, "Single"], Bond[{4, 13}, "Aromatic"], Bond[{4, 14}, "Aromatic"], Bond[{5, 13}, "Aromatic"], Bond[{5, 15}, "Aromatic"], Bond[{6, 14}, "Aromatic"], Bond[{6, 15}, "Aromatic"], Bond[{7, 8}, "Single"], Bond[{7, 16}, "Single"], Bond[{7, 17}, "Single"], Bond[{8, 18}, "Single"], Bond[{8, 19}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 20}, "Single"], Bond[{9, 21}, "Single"], Bond[{10, 22}, "Single"], Bond[{10, 23}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 24}, "Single"], Bond[{11, 25}, "Single"], Bond[{12, 26}, "Single"], Bond[{12, 27}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{27, 3}, {{{-0.8975, -2.2388, -0.078}, {3.0583, 0.2415, -0.7283}, {-0.9636, 2.5401, -0.2208}, {1.0506, -0.9972, -0.3906}, {-0.9668, 0.1509, -0.118}, {1.0084, 1.3351, -0.5223}, {-1.8259, -2.4245, 1.0447}, {-2.3405, -2.3242, -0.3527}, {3.8837, 0.0682, 0.4686}, {3.859, -0.9787, -0.6064}, {-2.0016, 2.6998, 0.807}, {-2.3717, 2.6031, -0.6355}, {-0.2623, -0.9749, -0.2013}, {1.6542, 0.1771, -0.5469}, {-0.2958, 1.2892, -0.293}, {-1.7354, -3.4023, 1.497}, {-1.926, -1.5815, 1.7135}, {-2.6152, -3.2303, -0.8737}, {-2.8296, -1.4136, -0.6699}, {4.7102, 0.7636, 0.5038}, {3.3398, -0.0996, 1.3878}, {4.6777, -1.0198, -1.3095}, {3.3283, -1.9018, -0.4177}, {-1.9734, 3.6734, 1.2752}, {-2.1586, 1.8496, 1.4557}, {-2.6073, 3.51, -1.1738}, {-2.7989, 1.6858, -1.0148}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "C1CN1c2nc(nc(n2)N3CC3)N4CC4", "InChI" -> "InChI=1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2", "InChIKey" -> "IUCJMVBFZDHPDX-UHFFFAOYSA-N"|>, 13875 -> <|"Name" -> "altretamine", "NCINumber" -> 13875, "CASNumber" -> "645-05-6", "Molecule" -> Molecule[{"N", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 7}, "Single"], Bond[{1, 10}, "Single"], Bond[{1, 11}, "Single"], Bond[{2, 8}, "Single"], Bond[{2, 12}, "Single"], Bond[{2, 13}, "Single"], Bond[{3, 9}, "Single"], Bond[{3, 14}, "Single"], Bond[{3, 15}, "Single"], Bond[{4, 7}, "Aromatic"], Bond[{4, 8}, "Aromatic"], Bond[{5, 7}, "Aromatic"], Bond[{5, 9}, "Aromatic"], Bond[{6, 8}, "Aromatic"], Bond[{6, 9}, "Aromatic"], Bond[{10, 16}, "Single"], Bond[{10, 17}, "Single"], Bond[{10, 18}, "Single"], Bond[{11, 19}, "Single"], Bond[{11, 20}, "Single"], Bond[{11, 21}, "Single"], Bond[{12, 22}, "Single"], Bond[{12, 23}, "Single"], Bond[{12, 24}, "Single"], Bond[{13, 25}, "Single"], Bond[{13, 26}, "Single"], Bond[{13, 27}, "Single"], Bond[{14, 28}, "Single"], Bond[{14, 29}, "Single"], Bond[{14, 30}, "Single"], Bond[{15, 31}, "Single"], Bond[{15, 32}, "Single"], Bond[{15, 33}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{33, 3}, {{{1.3004, -2.2178, -0.7861}, {-2.7893, -0.0601, 0.0064}, {1.1398, 2.4606, -0.3346}, {-0.7329, -1.1337, -0.3692}, {1.2108, 0.1275, -0.6016}, {-0.8022, 1.1749, -0.072}, {0.5733, -1.0354, -0.5778}, {-1.399, -0.0087, -0.1433}, {0.4988, 1.2155, -0.3329}, {0.8591, -3.3054, 0.077}, {2.7376, -2.0322, -0.9066}, {-3.3102, 0.8644, 0.9986}, {-3.3704, -1.3912, -0.0286}, {0.593, 3.4034, 0.6272}, {2.5874, 2.4095, -0.4564}, {-0.1867, -3.5758, -0.1045}, {1.4517, -4.2063, -0.1155}, {0.9839, -3.0464, 1.136}, {2.9855, -1.3619, -1.7383}, {3.2234, -2.9896, -1.1257}, {3.1757, -1.6395, 0.0183}, {-3.0634, 1.9055, 0.7623}, {-4.4042, 0.8066, 1.0344}, {-2.9318, 0.6249, 1.9993}, {-4.4643, -1.3266, 0.0007}, {-3.118, -1.9148, -0.9588}, {-3.0476, -1.9957, 0.8265}, {-0.4638, 3.6194, 0.4349}, {1.1206, 4.3618, 0.5633}, {0.7021, 3.0324, 1.6534}, {2.8951, 1.8958, -1.3749}, {2.9979, 3.4238, -0.5187}, {3.0476, 1.9151, 0.4069}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "CN(C)c1nc(nc(n1)N(C)C)N(C)C", "InChI" -> "InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3", "InChIKey" -> "UUVWYPNAQBNQJQ-UHFFFAOYSA-N"|>, 15200 -> <|"Name" -> "gallium nitrate", "NCINumber" -> 15200, "CASNumber" -> "13494-90-1", "Molecule" -> Molecule[{Atom["Ga", "FormalCharge" -> 3], Atom["N", "FormalCharge" -> 1], "O", Atom["O", "FormalCharge" -> -1], Atom["O", "FormalCharge" -> -1], Atom["N", "FormalCharge" -> 1], "O", Atom["O", "FormalCharge" -> -1], Atom["O", "FormalCharge" -> -1], Atom["N", "FormalCharge" -> 1], "O", Atom["O", "FormalCharge" -> -1], Atom["O", "FormalCharge" -> -1]}, {Bond[{2, 3}, "Double"], Bond[{2, 4}, "Single"], Bond[{2, 5}, "Single"], Bond[{6, 7}, "Double"], Bond[{6, 8}, "Single"], Bond[{6, 9}, "Single"], Bond[{10, 11}, "Double"], Bond[{10, 12}, "Single"], Bond[{10, 13}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{13, 3}, {{{-18.4957, -1.335, 3.165}, {3.8549, -7.469, 0.9733}, {3.9737, -7.6961, -0.2412}, {4.596, -6.6366, 1.5268}, {2.9704, -8.0353, 1.6338}, {-3.0123, 2.3261, -6.6303}, {-3.9917, 1.6274, -6.3242}, {-2.3529, 2.0748, -7.6499}, {-2.6477, 3.2396, -5.8664}, {3.7783, 5.4888, 4.8677}, {3.639, 4.5006, 5.6019}, {2.7798, 6.0734, 4.4517}, {4.9082, 5.8413, 4.4918}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ga+3]", "InChI" -> "InChI=1S/Ga.3NO3/c;3*2-1(3)4/q+3;3*-1", "InChIKey" -> "CHPZKNULDCNCBW-UHFFFAOYSA-N"|>, 19893 -> <|"Name" -> "fluorouracil", "NCINumber" -> 19893, "CASNumber" -> "51-21-8", "Molecule" -> Molecule[{"F", "O", "O", "N", "N", "C", "C", "C", "C", "H", "H", "H"}, {Bond[{1, 8}, "Single"], Bond[{2, 6}, "Double"], Bond[{3, 7}, "Double"], Bond[{4, 6}, "Aromatic"], Bond[{4, 7}, "Aromatic"], Bond[{4, 10}, "Single"], Bond[{5, 7}, "Aromatic"], Bond[{5, 9}, "Aromatic"], Bond[{5, 11}, "Single"], Bond[{6, 8}, "Aromatic"], Bond[{8, 9}, "Aromatic"], Bond[{9, 12}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{12, 3}, {{{2.4102, 1.2802, 0.}, {2.1751, -1.4843, 0.}, {-2.3681, -1.1848, 0.}, {-0.0982, -1.3407, 0.}, {-1.1446, 0.7297, 0.}, {1.1621, -0.7943, 0.}, {-1.2722, -0.6363, 0.}, {1.2036, 0.6858, 0.}, {0.063, 1.3764, 0.}, {-0.1656, -2.3466, 0.}, {-2.0129, 1.2546, 0.}, {0.0476, 2.4603, 0.}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "c1c(c(=O)[nH]c(=O)[nH]1)F", "InChI" -> "InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)", "InChIKey" -> "GHASVSINZRGABV-UHFFFAOYSA-N"|>, 21548 -> <|"Name" -> "thymidine", "NCINumber" -> 21548, "CASNumber" -> "50-89-5", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 9}, "Single"], Bond[{1, 11}, "Single"], Bond[{2, 26}, "Single"], Bond[{3, 12}, "Single"], Bond[{3, 28}, "Single"], Bond[{4, 14}, "Double"], Bond[{5, 16}, "Double"], Bond[{6, 13}, "Aromatic"], Bond[{6, 14}, "Aromatic"], Bond[{7, 14}, "Aromatic"], Bond[{7, 16}, "Aromatic"], Bond[{7, 27}, "Single"], Bond[{8, 2}, "Single"], Bond[{8, 10}, "Single"], Bond[{8, 11}, "Single"], Bond[{8, 18}, "Single"], Bond[{9, 6}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 19}, "Single"], Bond[{10, 20}, "Single"], Bond[{10, 21}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 22}, "Single"], Bond[{12, 23}, "Single"], Bond[{12, 24}, "Single"], Bond[{13, 15}, "Aromatic"], Bond[{13, 25}, "Single"], Bond[{15, 16}, "Aromatic"], Bond[{15, 17}, "Single"], Bond[{17, 29}, "Single"], Bond[{17, 30}, "Single"], Bond[{17, 31}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{31, 3}, {{{-0.3263, -0.9864, 0.9704}, {-0.098, -3.6677, -1.3628}, {0.4204, -3.0875, 2.9873}, {-2.9327, 1.0681, -1.3804}, {-0.6106, 4.9022, -0.8112}, {-0.877, 0.9335, -0.3257}, {-1.7743, 2.9681, -1.0325}, {0.3106, -2.4618, -0.7346}, {-0.9973, -0.5128, -0.2075}, {-0.3802, -1.2718, -1.3791}, {-0.1017, -2.3883, 0.7327}, {0.9711, -2.9186, 1.6829}, {0.2734, 1.587, 0.0728}, {-1.9239, 1.6105, -0.9346}, {0.4341, 2.9091, -0.063}, {-0.6784, 3.6878, -0.6552}, {1.6632, 3.6565, 0.3365}, {1.3958, -2.3633, -0.8537}, {-2.0552, -0.7872, -0.1056}, {-1.1379, -1.5471, -2.1205}, {0.3647, -0.6602, -1.9031}, {-1.046, -2.9201, 0.9097}, {1.3413, -3.8939, 1.353}, {1.8067, -2.2151, 1.7581}, {1.0568, 0.9716, 0.5069}, {0.3181, -4.4168, -0.9023}, {-2.5327, 3.4762, -1.4584}, {1.16, -3.2333, 3.6012}, {2.0846, 4.1892, -0.5226}, {1.4323, 4.3859, 1.1195}, {2.4388, 2.9862, 0.7217}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 8, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 9, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Clockwise"|>}}], "SMILES" -> "Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O", "InChI" -> "InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1", "InChIKey" -> "IQFYYKKMVGJFEH-XLPZGREQSA-N"|>, 23759 -> <|"Name" -> "testolactone", "NCINumber" -> 23759, "CASNumber" -> "968-93-4", "Molecule" -> Molecule[{"O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 7}, "Single"], Bond[{1, 19}, "Single"], Bond[{2, 19}, "Double"], Bond[{3, 22}, "Double"], Bond[{4, 5}, "Single"], Bond[{4, 11}, "Single"], Bond[{4, 23}, "Single"], Bond[{5, 8}, "Single"], Bond[{5, 9}, "Single"], Bond[{5, 24}, "Single"], Bond[{6, 4}, "Single"], Bond[{6, 12}, "Single"], Bond[{6, 25}, "Single"], Bond[{7, 6}, "Single"], Bond[{7, 10}, "Single"], Bond[{7, 15}, "Single"], Bond[{8, 13}, "Single"], Bond[{8, 16}, "Single"], Bond[{8, 17}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 26}, "Single"], Bond[{9, 27}, "Single"], Bond[{10, 28}, "Single"], Bond[{10, 29}, "Single"], Bond[{11, 14}, "Single"], Bond[{11, 30}, "Single"], Bond[{11, 31}, "Single"], Bond[{12, 18}, "Single"], Bond[{12, 32}, "Single"], Bond[{12, 33}, "Single"], Bond[{13, 14}, "Single"], Bond[{13, 20}, "Double"], Bond[{14, 34}, "Single"], Bond[{14, 35}, "Single"], Bond[{15, 36}, "Single"], Bond[{15, 37}, "Single"], Bond[{15, 38}, "Single"], Bond[{16, 39}, "Single"], Bond[{16, 40}, "Single"], Bond[{16, 41}, "Single"], Bond[{17, 21}, "Double"], Bond[{17, 42}, "Single"], Bond[{18, 19}, "Single"], Bond[{18, 43}, "Single"], Bond[{18, 44}, "Single"], Bond[{20, 22}, "Single"], Bond[{20, 45}, "Single"], Bond[{21, 22}, "Single"], Bond[{21, 46}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{46, 3}, {{{3.4723, 1.0351, 1.0572}, {4.7621, 2.8051, 1.5622}, {-4.9248, -2.9294, 1.545}, {-0.1309, 0.6568, -0.2044}, {-0.2659, -0.8662, 0.1359}, {1.0769, 1.2559, 0.5691}, {2.4003, 0.5466, 0.215}, {-1.5327, -1.5419, -0.5113}, {1.0612, -1.5953, -0.1799}, {2.2559, -0.9523, 0.5232}, {-1.4382, 1.4112, 0.1043}, {1.2713, 2.7621, 0.4082}, {-2.7499, -0.6758, -0.1729}, {-2.653, 0.7742, -0.5599}, {2.8681, 0.7368, -1.2418}, {-1.4113, -1.6739, -2.0454}, {-1.7066, -2.9594, 0.027}, {2.4293, 3.2321, 1.2726}, {3.6594, 2.3602, 1.2588}, {-3.8328, -1.1288, 0.4836}, {-2.784, -3.4089, 0.6845}, {-3.9334, -2.5254, 0.9514}, {0.0536, 0.7649, -1.28}, {-0.4006, -0.9307, 1.2284}, {0.8873, 1.0915, 1.6417}, {1.2415, -1.6095, -1.26}, {1.014, -2.6403, 0.1427}, {2.1553, -1.0926, 1.6082}, {3.176, -1.486, 0.252}, {-1.3712, 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"Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 31, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 32, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 33, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 34, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 35, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 36, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 38, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 39, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 40, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 42, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 43, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 54, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 57, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 59, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 60, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 61, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 62, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 64, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 65, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 67, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 71, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "Cc1c(cc2cc3c(c(c2c1O)O)C(=O)[C@H](C(C3)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)O)O[C@H]6C[C@]([C@@H]([C@H](O6)C)O)(C)O)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O", "InChI" -> "InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27?,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43+,44-,45-,49+,50+,51-,52+/m1/s1", "InChIKey" -> "CFCUWKMKBJTWLW-GWRQQDNDSA-N"|>, 25154 -> <|"Name" -> "pipobroman", "NCINumber" -> 25154, "CASNumber" -> "54-91-1", "Molecule" -> Molecule[{"Br", "Br", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 15}, "Single"], Bond[{2, 16}, "Single"], Bond[{3, 11}, "Double"], Bond[{4, 12}, "Double"], Bond[{5, 7}, "Single"], Bond[{5, 8}, "Single"], Bond[{5, 11}, "Single"], Bond[{6, 9}, "Single"], Bond[{6, 10}, "Single"], Bond[{6, 12}, "Single"], Bond[{7, 9}, "Single"], Bond[{7, 17}, "Single"], Bond[{7, 18}, "Single"], Bond[{8, 10}, "Single"], Bond[{8, 19}, "Single"], Bond[{8, 20}, "Single"], Bond[{9, 21}, "Single"], Bond[{9, 22}, "Single"], Bond[{10, 23}, "Single"], Bond[{10, 24}, "Single"], Bond[{11, 13}, "Single"], Bond[{12, 14}, "Single"], Bond[{13, 15}, "Single"], Bond[{13, 25}, "Single"], Bond[{13, 26}, "Single"], Bond[{14, 16}, "Single"], Bond[{14, 27}, "Single"], Bond[{14, 28}, "Single"], Bond[{15, 29}, "Single"], Bond[{15, 30}, "Single"], Bond[{16, 31}, "Single"], Bond[{16, 32}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{32, 3}, {{{-5.274, -0.0628, -1.7678}, {3.0273, 3.8878, -2.2018}, {-2.2704, -2.993, 0.8413}, {3.8217, 0.092, 0.9443}, {-1.0162, -1.0951, 0.5327}, {1.5483, 0.2298, 0.6615}, {0.2172, -1.878, 0.6906}, {-0.8312, 0.2253, -0.0815}, {1.3644, -1.0735, 1.3103}, {0.3198, 1.0232, 0.5499}, {-2.217, -1.794, 0.5605}, {2.8354, 0.7465, 0.6025}, {-3.4941, -1.0656, 0.2066}, {3.0298, 2.1336, 0.0327}, {-3.7092, -1.1163, -1.2898}, {2.9472, 2.0831, -1.4775}, {0.5009, -2.2165, -0.3137}, {0.035, -2.7709, 1.298}, {-1.7438, 0.8213, -0.0314}, {-0.6146, 0.0469, -1.1418}, {2.2842, -1.666, 1.268}, {1.1523, -0.872, 2.3677}, {0.0501, 1.3303, 1.5678}, {0.4789, 1.9317, -0.0335}, {-4.3207, -1.5673, 0.7263}, {-3.4843, -0.0469, 0.6045}, {4.0188, 2.4927, 0.3454}, {2.3148, 2.8317, 0.4788}, {-2.8732, -0.6978, -1.8556}, {-3.8932, -2.136, -1.6411}, {2.0124, 1.6476, -1.8407}, {3.7832, 1.5282, -1.9131}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "C1CN(CCN1C(=O)CCBr)C(=O)CCBr", "InChI" -> "InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2", "InChIKey" -> "NJBFOOCLYDNZJN-UHFFFAOYSA-N"|>, 26271 -> <|"Name" -> "cyclophosphamide", "NCINumber" -> 26271, "CASNumber" -> "50-18-0", "Molecule" -> Molecule[{"Cl", "Cl", "P", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 13}, "Single"], Bond[{2, 14}, "Single"], Bond[{3, 4}, "Single"], Bond[{3, 5}, "Double"], Bond[{3, 6}, "Single"], Bond[{3, 7}, "Single"], Bond[{4, 10}, "Single"], Bond[{6, 11}, "Single"], Bond[{6, 12}, "Single"], Bond[{7, 8}, "Single"], Bond[{7, 19}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 15}, "Single"], Bond[{8, 16}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 17}, "Single"], Bond[{9, 18}, "Single"], Bond[{10, 20}, "Single"], Bond[{10, 21}, "Single"], Bond[{11, 13}, "Single"], Bond[{11, 22}, "Single"], Bond[{11, 23}, "Single"], Bond[{12, 14}, "Single"], Bond[{12, 24}, "Single"], Bond[{12, 25}, "Single"], Bond[{13, 26}, "Single"], Bond[{13, 27}, "Single"], Bond[{14, 28}, "Single"], Bond[{14, 29}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{29, 3}, {{{0.9235, -0.7094, 4.7562}, {-4.3056, -1.5433, 0.0621}, {-0.0297, 0.6536, -0.2971}, {1.5286, 1.0206, -0.0863}, {-0.8748, 1.8815, -0.4199}, {-0.4588, -0.3959, 0.9068}, {0.0509, -0.2876, -1.641}, {0.7093, 0.3494, -2.7766}, {2.1323, 0.7746, -2.4109}, {2.149, 1.6788, -1.1816}, {0.0997, -0.0559, 2.2386}, {-1.9159, -0.6532, 1.0285}, {0.0357, -1.1777, 3.2814}, {-2.6139, -1.0792, -0.271}, {0.7357, -0.3496, -3.6191}, {0.1261, 1.219, -3.0997}, {2.7276, -0.1237, -2.2041}, {2.5964, 1.2901, -3.2585}, {0.5506, -1.141, -1.4151}, {3.1807, 1.9087, -0.8989}, {1.6354, 2.6264, -1.3766}, {1.1601, 0.1911, 2.1141}, {-0.3848, 0.8507, 2.6236}, {-2.4144, 0.2421, 1.4219}, {-2.076, -1.4616, 1.7495}, {0.4926, -2.096, 2.9005}, {-0.989, -1.3942, 3.5921}, {-2.1238, -1.95, -0.716}, {-2.6475, -0.2683, -1.0026}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 3, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "C1CNP(=O)(OC1)N(CCCl)CCCl", "InChI" -> "InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)", "InChIKey" -> "CMSMOCZEIVJLDB-UHFFFAOYSA-N"|>, 26980 -> <|"Name" -> "mitomycin C", "NCINumber" -> 26980, "CASNumber" -> "50-07-7", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 20}, "Single"], Bond[{2, 17}, "Single"], Bond[{2, 24}, "Single"], Bond[{3, 18}, "Double"], Bond[{4, 19}, "Double"], Bond[{5, 24}, "Double"], Bond[{6, 27}, "Single"], Bond[{7, 11}, "Single"], Bond[{7, 13}, "Single"], Bond[{7, 15}, "Single"], Bond[{8, 22}, "Single"], Bond[{8, 39}, "Single"], Bond[{8, 40}, "Single"], Bond[{9, 24}, "Single"], Bond[{9, 41}, "Single"], Bond[{9, 42}, "Single"], Bond[{10, 6}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 25}, "Single"], Bond[{11, 1}, "Single"], Bond[{11, 14}, "Single"], Bond[{12, 6}, "Single"], Bond[{12, 10}, "Single"], Bond[{12, 13}, "Single"], Bond[{12, 26}, "Single"], Bond[{13, 28}, "Single"], Bond[{13, 29}, "Single"], Bond[{14, 16}, "Single"], Bond[{14, 17}, "Single"], Bond[{14, 30}, "Single"], Bond[{15, 16}, "Double"], Bond[{15, 18}, "Single"], Bond[{16, 19}, "Single"], Bond[{17, 31}, "Single"], Bond[{17, 32}, "Single"], Bond[{18, 21}, "Single"], Bond[{19, 22}, "Single"], Bond[{20, 33}, "Single"], Bond[{20, 34}, "Single"], Bond[{20, 35}, "Single"], Bond[{21, 22}, "Double"], Bond[{21, 23}, "Single"], Bond[{23, 36}, "Single"], Bond[{23, 37}, "Single"], Bond[{23, 38}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{42, 3}, {{{1.4788, 1.8178, -1.7728}, {-0.4396, 2.9096, 1.0495}, {1.1793, -3.3213, -1.5021}, {-3.0825, -0.4154, -0.0954}, {0.1765, 4.619, 2.3832}, {2.1327, 0.3352, 1.6817}, {1.4085, -0.4054, -1.0704}, {-3.4796, -3.11, -0.333}, {-1.231, 3.07, 3.214}, {2.0241, 1.2436, 0.5218}, {1.0972, 1.005, -0.6618}, {3.0362, 0.1548, 0.541}, {2.7241, -0.8192, -0.5609}, {-0.4513, 0.97, -0.3925}, {0.2747, -1.1983, -0.9282}, {-0.7875, -0.487, -0.5602}, {-0.8854, 1.5433, 0.9562}, {0.2044, -2.6639, -1.1521}, {-2.0978, -1.0939, -0.3762}, {1.145, 3.194, -1.6823}, {-1.1294, -3.3106, -0.9286}, {-2.2089, -2.5917, -0.5605}, {-1.1246, -4.8003, -1.1237}, {-0.4532, 3.5823, 2.2269}, {2.3271, 2.2661, 0.6836}, {4.0844, 0.3728, 0.6752}, {2.624, 0.7982, 2.4498}, {3.4637, -0.7315, -1.3634}, {2.7405, -1.8433, -0.1762}, {-0.9716, 1.5182, -1.1876}, {-0.4945, 0.9547, 1.7931}, {-1.9786, 1.5499, 1.0197}, {1.5576, 3.6954, -2.5627}, {0.0633, 3.3467, -1.694}, {1.5829, 3.6614, -0.7976}, {-0.3678, -5.2678, -0.4843}, {-0.8984, -5.0458, -2.1667}, {-2.0815, -5.2682, -0.8758}, {-4.1807, -2.3627, -0.3253}, {-3.7346, -3.8658, -0.9616}, {-1.3235, 3.6383, 4.0449}, {-1.923, 2.3559, 3.0554}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 14, "Direction" -> "Clockwise"|>}}], "SMILES" -> "CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N", "InChI" -> "InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1", "InChIKey" -> "NWIBSHFKIJFRCO-WUDYKRTCSA-N"|>, 27640 -> <|"Name" -> "floxuridine", "NCINumber" -> 27640, "CASNumber" -> "50-91-9", "Molecule" -> Molecule[{"F", "O", "O", "O", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 16}, "Single"], Bond[{2, 10}, "Single"], Bond[{2, 12}, "Single"], Bond[{3, 25}, "Single"], Bond[{4, 13}, "Single"], Bond[{4, 28}, "Single"], Bond[{5, 14}, "Double"], Bond[{6, 17}, "Double"], Bond[{7, 14}, "Aromatic"], Bond[{7, 15}, "Aromatic"], Bond[{8, 14}, "Aromatic"], Bond[{8, 17}, "Aromatic"], Bond[{8, 27}, "Single"], Bond[{9, 3}, "Single"], Bond[{9, 11}, "Single"], Bond[{9, 12}, "Single"], Bond[{9, 18}, "Single"], Bond[{10, 7}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 19}, "Single"], Bond[{11, 20}, "Single"], Bond[{11, 21}, "Single"], Bond[{12, 13}, "Single"], Bond[{12, 22}, "Single"], Bond[{13, 23}, "Single"], Bond[{13, 24}, "Single"], Bond[{15, 16}, "Aromatic"], Bond[{15, 26}, "Single"], Bond[{16, 17}, "Aromatic"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{28, 3}, {{{2.4805, 4.3685, -0.5187}, {-1.0803, 0.2817, 0.6783}, {-2.1029, -2.4701, -1.4055}, {-2.5409, -1.2643, 2.7877}, {1.6638, -0.9239, 0.0596}, {4.5116, 2.5882, 0.0968}, {0.7831, 1.169, -0.4477}, {3.0477, 0.8463, 0.0614}, {-1.1855, -1.6331, -0.7132}, {-0.5887, 0.684, -0.6033}, {-0.7873, -0.4642, -1.5858}, {-1.8043, -0.9517, 0.5019}, {-1.6968, -1.8003, 1.7687}, {1.8019, 0.2866, -0.0978}, {1.0239, 2.5293, -0.5712}, {2.2377, 3.0507, -0.3993}, {3.3702, 2.1718, -0.0617}, {-0.31, -2.2322, -0.4464}, {-1.2188, 1.5198, -0.9327}, {0.0902, -0.6774, -2.2049}, {-1.5967, -0.2172, -2.2852}, {-2.8551, -0.6941, 0.3176}, {-2.0197, -2.8291, 1.5832}, {-0.6695, -1.8024, 2.148}, {-2.2657, -3.2564, -0.856}, {0.1854, 3.1762, -0.8089}, {3.7956, 0.2166, 0.3072}, {-2.2697, -1.6725, 3.6276}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 9, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Clockwise"|>}}], "SMILES" -> "c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)F", "InChI" -> "InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1", "InChIKey" -> "ODKNJVUHOIMIIZ-RRKCRQDMSA-N"|>, 32065 -> <|"Name" -> "hydroxyurea", "NCINumber" -> 32065, "CASNumber" -> "127-07-1", "Molecule" -> Molecule[{"O", "O", "N", "N", "C", "H", "H", "H", "H"}, {Bond[{1, 3}, "Single"], Bond[{1, 9}, "Single"], Bond[{2, 5}, "Double"], Bond[{3, 5}, "Single"], Bond[{3, 6}, "Single"], Bond[{4, 5}, "Single"], Bond[{4, 7}, "Single"], Bond[{4, 8}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{9, 3}, {{{-1.2828, 1.0075, -0.232}, {1.9812, -0.2714, -0.0526}, {0.1106, 1.0243, 0.0014}, {-0.0399, -1.2554, 0.1689}, {0.7639, -0.1719, 0.0218}, {0.6341, 1.8101, -0.3714}, {-0.9624, -1.148, -0.2313}, {0.4189, -2.1442, 0.0226}, {-1.6236, 1.149, 0.6725}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "C(=O)(N)NO", "InChI" -> "InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)", "InChIKey" -> "VSNHCAURESNICA-UHFFFAOYSA-N"|>, 32946 -> <|"Name" -> "mitoguazone", "NCINumber" -> 32946, "CASNumber" -> "459-86-9", "Molecule" -> Molecule[{"N", "N", "N", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 3}, "Single"], Bond[{1, 9}, "Double"], Bond[{2, 4}, "Single"], Bond[{2, 11}, "Double"], Bond[{3, 12}, "Double"], Bond[{4, 13}, "Double"], Bond[{5, 12}, "Single"], Bond[{5, 18}, "Single"], Bond[{5, 19}, "Single"], Bond[{6, 12}, "Single"], Bond[{6, 20}, "Single"], Bond[{6, 21}, "Single"], Bond[{7, 13}, "Single"], Bond[{7, 22}, "Single"], Bond[{7, 23}, "Single"], Bond[{8, 13}, "Single"], Bond[{8, 24}, "Single"], Bond[{8, 25}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 11}, "Single"], Bond[{10, 14}, "Single"], Bond[{10, 15}, "Single"], Bond[{10, 16}, "Single"], Bond[{11, 17}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{25, 3}, {{{-1.7044, 0.3709, 0.044}, {1.6646, -0.7902, -0.0171}, {-2.3638, 1.6061, 0.0424}, {2.1552, -2.1016, -0.0146}, {-4.4942, 2.5367, -0.0137}, {-4.3342, 0.3134, -0.092}, {4.1527, -3.2957, 0.0149}, {4.2757, -1.0696, 0.0718}, {-0.4091, 0.4896, 0.0205}, {0.3435, 1.7937, -0.0097}, {0.3727, -0.7944, 0.0126}, {-3.6506, 1.4807, -0.0172}, {3.4487, -2.142, 0.0216}, {0.0591, 2.3992, 0.8558}, {0.0917, 2.3346, -0.9266}, {1.4253, 1.6519, 0.018}, {-0.2355, -1.715, 0.0345}, {-3.9894, 3.4033, -0.1664}, {-5.2434, 2.4242, -0.6859}, {-5.076, 0.2695, 0.5952}, {-3.666, -0.4408, 0.056}, {3.5476, -4.0913, 0.1886}, {4.9257, -3.2711, 0.6688}, {5.0008, -1.1232, -0.6322}, {3.7033, -0.2388, -0.0693}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "DoubleBond", "StereoBond" -> {1, 9}, "Value" -> "Opposite", "Ligands" -> {3, 11}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {2, 11}, "Value" -> "Opposite", "Ligands" -> {4, 9}|>}}], "SMILES" -> "C/C(=N\\N=C(N)N)/C=N/N=C(N)N", "InChI" -> "InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/b10-2+,11-3+", "InChIKey" -> "MXWHMTNPTTVWDM-NXOFHUPFSA-N"|>, 34462 -> <|"Name" -> "uracil mustard", "NCINumber" -> 34462, "CASNumber" -> "66-75-1", "Molecule" -> Molecule[{"Cl", "Cl", "O", "O", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 11}, "Single"], Bond[{2, 12}, "Single"], Bond[{3, 13}, "Double"], Bond[{4, 15}, "Double"], Bond[{5, 8}, "Single"], Bond[{5, 9}, "Single"], Bond[{5, 10}, "Single"], Bond[{6, 13}, "Aromatic"], Bond[{6, 15}, "Aromatic"], Bond[{6, 25}, "Single"], Bond[{7, 14}, "Aromatic"], Bond[{7, 15}, "Aromatic"], Bond[{7, 26}, "Single"], Bond[{8, 11}, "Single"], Bond[{8, 16}, "Single"], Bond[{8, 17}, "Single"], Bond[{9, 12}, "Single"], Bond[{9, 18}, "Single"], Bond[{9, 19}, "Single"], Bond[{10, 13}, "Aromatic"], Bond[{10, 14}, "Aromatic"], Bond[{11, 20}, "Single"], Bond[{11, 21}, "Single"], Bond[{12, 22}, "Single"], Bond[{12, 23}, "Single"], Bond[{14, 24}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{26, 3}, {{{2.3971, -0.4382, -3.5394}, {2.3374, 3.2964, 2.2532}, {0.6428, -2.2299, 0.4749}, {-3.8427, -2.6711, 0.9611}, {0.4548, 0.5617, -0.0874}, {-1.6004, -2.4508, 0.6841}, {-2.996, -0.6234, 0.4835}, {0.9876, 0.6344, -1.4734}, {0.6728, 1.7899, 0.7118}, {-0.6721, -0.2365, 0.1689}, {1.6487, -0.6638, -1.9348}, {2.0796, 1.8071, 1.3111}, {-0.4723, -1.7127, 0.4518}, {-1.94, 0.2027, 0.219}, {-2.8715, -1.9616, 0.7238}, {0.1732, 0.9105, -2.1556}, {1.7283, 1.4416, -1.5371}, {-0.0534, 1.8409, 1.5338}, {0.5008, 2.6749, 0.0861}, {2.4343, -0.9786, -1.2418}, {0.9195, -1.4715, -2.0366}, {2.2308, 0.9541, 1.9799}, {2.8491, 1.7708, 0.5345}, {-2.1887, 1.2434, 0.0404}, {-1.478, -3.4319, 0.8768}, {-3.9415, -0.2584, 0.5115}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "c1c(c(=O)[nH]c(=O)[nH]1)N(CCCl)CCCl", "InChI" -> "InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)", "InChIKey" -> "IDPUKCWIGUEADI-UHFFFAOYSA-N"|>, 37364 -> <|"Name" -> "O6-methylguanine", "NCINumber" -> 37364, "CASNumber" -> "20535-83-5", "Molecule" -> Molecule[{"O", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 9}, "Single"], Bond[{1, 12}, "Single"], Bond[{2, 7}, "Aromatic"], Bond[{2, 10}, "Aromatic"], Bond[{2, 13}, "Single"], Bond[{3, 8}, "Aromatic"], Bond[{3, 10}, "Aromatic"], Bond[{4, 8}, "Aromatic"], Bond[{4, 11}, "Aromatic"], Bond[{5, 9}, "Aromatic"], Bond[{5, 11}, "Aromatic"], Bond[{6, 11}, "Single"], Bond[{6, 18}, "Single"], Bond[{6, 19}, "Single"], Bond[{7, 8}, "Aromatic"], Bond[{7, 9}, "Aromatic"], Bond[{10, 14}, "Single"], Bond[{12, 15}, "Single"], Bond[{12, 16}, "Single"], Bond[{12, 17}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{19, 3}, {{{0.777, -1.8554, 0.3698}, {2.2824, 0.6325, -0.5276}, {1.287, 2.5876, -0.8814}, {-0.9523, 1.8775, -0.3122}, {-1.1259, -0.4285, 0.314}, {-2.9899, 0.9459, 0.2651}, {0.9599, 0.439, -0.2551}, {0.3625, 1.6612, -0.4756}, {0.1969, -0.6245, 0.1519}, {2.4327, 1.9407, -0.9005}, {-1.625, 0.8003, 0.0948}, {-0.1449, -2.8115, 0.8855}, {3.0113, -0.0652, -0.465}, {3.3923, 2.3608, -1.1727}, {0.4017, -3.7447, 1.0525}, {-0.9455, -3.0184, 0.1668}, {-0.5545, -2.4879, 1.8488}, {-3.4511, 0.0589, 0.1236}, {-3.3148, 1.7317, -0.2826}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "COc1c2c(nc[nH]2)nc(n1)N", "InChI" -> "InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)", "InChIKey" -> "BXJHWYVXLGLDMZ-UHFFFAOYSA-N"|>, 38721 -> <|"Name" -> "mitotane", "NCINumber" -> 38721, "CASNumber" -> "53-19-0", "Molecule" -> Molecule[{"Cl", "Cl", "Cl", "Cl", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 8}, "Single"], Bond[{2, 8}, "Single"], Bond[{3, 11}, "Single"], Bond[{4, 17}, "Single"], Bond[{5, 6}, "Single"], Bond[{5, 7}, "Single"], Bond[{5, 8}, "Single"], Bond[{5, 19}, "Single"], Bond[{6, 9}, "Aromatic"], Bond[{6, 10}, "Aromatic"], Bond[{7, 11}, "Aromatic"], Bond[{7, 12}, "Aromatic"], Bond[{8, 20}, "Single"], Bond[{9, 13}, "Aromatic"], Bond[{9, 21}, "Single"], Bond[{10, 14}, "Aromatic"], Bond[{10, 22}, "Single"], Bond[{11, 15}, "Aromatic"], Bond[{12, 16}, "Aromatic"], Bond[{12, 23}, "Single"], Bond[{13, 17}, "Aromatic"], Bond[{13, 24}, "Single"], Bond[{14, 17}, "Aromatic"], Bond[{14, 25}, "Single"], Bond[{15, 18}, "Aromatic"], Bond[{15, 26}, "Single"], Bond[{16, 18}, "Aromatic"], Bond[{16, 27}, "Single"], Bond[{18, 28}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{28, 3}, {{{1.0006, -1.5534, -3.3117}, {2.0856, -2.3553, -0.7189}, {-2.8558, -2.3019, -0.6188}, {1.8695, 5.045, -1.1597}, {-0.1739, -0.6724, -0.9456}, {0.4031, 0.7524, -1.0187}, {-0.6607, -1.0448, 0.4662}, {0.6045, -1.8577, -1.5923}, {1.7664, 1.0449, -1.1713}, {-0.4948, 1.8356, -0.9067}, {-1.8446, -1.7768, 0.682}, {0.105, -0.6911, 1.5964}, {2.2162, 2.3698, -1.2154}, {-0.0463, 3.158, -0.9519}, {-2.2496, -2.1218, 1.9767}, {-0.3031, -1.0375, 2.8862}, {1.3099, 3.4196, -1.1063}, {-1.4809, -1.7509, 3.0772}, {-1.0736, -0.5771, -1.5717}, {-0.0289, -2.7494, -1.597}, {2.516, 0.2653, -1.2624}, {-1.5615, 1.6532, -0.7799}, {1.0383, -0.1405, 1.4876}, {3.2776, 2.5717, -1.3366}, {-0.7592, 3.9734, -0.865}, {-3.1662, -2.6855, 2.1346}, {0.3044, -0.7505, 3.7417}, {-1.7979, -2.0222, 4.0812}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 5, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "c1ccc(c(c1)C(c2ccc(cc2)Cl)C(Cl)Cl)Cl", "InChI" -> "InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H", "InChIKey" -> "JWBOIMRXGHLCPP-UHFFFAOYSA-N"|>, 45388 -> <|"Name" -> "dacarbazine", "NCINumber" -> 45388, "CASNumber" -> "4342-03-4", "Molecule" -> Molecule[{"C", "C", "N", "N", "N", "N", "C", "C", "O", "N", "N", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Aromatic"], Bond[{1, 4}, "Aromatic"], Bond[{1, 7}, "Single"], Bond[{2, 3}, "Single"], Bond[{2, 5}, "Aromatic"], Bond[{3, 6}, "Double"], Bond[{4, 8}, "Aromatic"], Bond[{5, 8}, "Aromatic"], Bond[{5, 14}, "Single"], Bond[{6, 10}, "Single"], Bond[{7, 9}, "Double"], Bond[{7, 11}, "Single"], Bond[{8, 15}, "Single"], Bond[{10, 12}, "Single"], Bond[{10, 13}, "Single"], Bond[{11, 16}, "Single"], Bond[{11, 17}, "Single"], Bond[{12, 18}, "Single"], Bond[{12, 19}, "Single"], Bond[{12, 20}, "Single"], Bond[{13, 21}, "Single"], Bond[{13, 22}, "Single"], Bond[{13, 23}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{23, 3}, {{{-2.2809, 1.0427, -0.0717}, {-0.8911, 0.9734, -0.0783}, {-0.0191, -0.0665, -0.0425}, {-2.6883, 2.3719, -0.1014}, {-0.4854, 2.2883, -0.1171}, {1.1762, 0.2119, -0.256}, {-3.2313, -0.0722, -0.0411}, {-1.5888, 3.0839, -0.1302}, {-4.4505, 0.0615, 0.021}, {2.01, -0.8773, -0.2062}, {-2.6963, -1.332, -0.0976}, {3.4179, -0.5451, -0.3418}, {1.6858, -2.0074, 0.6557}, {0.4775, 2.5896, -0.1338}, {-1.5332, 4.1642, -0.1605}, {-1.7069, -1.4909, -0.2286}, {-3.3404, -2.1081, -0.1352}, {3.5404, 0.2298, -1.1046}, {3.9698, -1.4362, -0.6534}, {3.7985, -0.1854, 0.6184}, {0.6617, -2.3478, 0.4809}, {1.8147, -1.7108, 1.7005}, {2.3596, -2.8375, 0.4234}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "DoubleBond", "StereoBond" -> {3, 6}, "Value" -> "Opposite", "Ligands" -> {2, 10}|>}}], "SMILES" -> "CN(C)/N=N/c1c(nc[nH]1)C(=O)N", "InChI" -> "InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10+", "InChIKey" -> "FDKXTQMXEQVLRF-ZHACJKMWSA-N"|>, 49842 -> <|"Name" -> "vinblastine", "NCINumber" -> 49842, "CASNumber" -> "865-21-4", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "O", "O", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", 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{2.0455, 1.9539, -5.307}, {2.1702, 0.8876, -3.954}, {1.7729, 0.1096, -0.4966}, {-0.7878, 0.5847, -6.9215}, {0.6822, 1.5498, -7.0776}, {1.6206, -2.7011, -4.9861}, {0.0112, -2.281, -4.5904}, {2.185, -0.5738, -5.9363}, {0.6548, -1.1293, -6.5827}, {-1.5263, -3.7375, -2.0823}, {-0.4541, -3.0583, -0.8444}, {-2.0361, -3.7768, -0.3863}, {0.022, 3.8407, -7.337}, {-1.3722, 2.9676, -7.9722}, {-2.3445, 1.7089, -4.7812}, {3.6169, -3.3913, -4.0771}, {4.2508, -0.9111, 0.2024}, {-2.6657, -0.7407, -5.4926}, {-2.8405, -2.3704, -4.8131}, {-3.6995, -1.0252, -4.0445}, {-1.5356, 5.3081, -6.0144}, {-1.8879, 5.3364, -7.7458}, {-2.919, 4.4005, -6.6581}, {5.653, -3.7378, -2.7202}, {5.9801, -2.5061, -0.6042}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 14, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 15, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 17, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 20, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 35, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 39, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 46, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "CC[C@@]1(C[C@H]2C[C@@](c3c(c4ccccc4[nH]3)CCN(C2)C1)(c5cc6c(cc5OC)N([C@@H]7[C@]68CCN9[C@H]8[C@@](C=CC9)([C@H]([C@@]7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC)O", "InChI" -> 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QuantityArray[StructuredArray`StructuredData[{15, 3}, {{{1.2285, 1.5601, 0.0413}, {2.2915, 0.6178, -0.0963}, {1.8728, -0.6621, -0.0975}, {0.5633, -0.5082, 0.0837}, {0.1232, 0.7709, 0.147}, {-1.2194, 0.8174, 0.2394}, {-1.728, -0.5521, -0.009}, {-0.4989, -1.4889, 0.0703}, {1.287, 2.6374, 0.0475}, {3.3486, 0.8202, -0.2108}, {-1.7469, 1.5995, -0.1416}, {-2.1806, -0.5992, -1.0062}, {-2.4886, -0.824, 0.7295}, {-0.4565, -2.0522, 1.0058}, {-0.396, -2.1365, -0.8031}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "c1cnn2c1NCC2", "InChI" -> "InChI=1S/C5H7N3/c1-2-7-8-4-3-6-5(1)8/h1-2,6H,3-4H2", "InChIKey" -> "KPMVHELZNRNSMN-UHFFFAOYSA-N"|>, 56410 -> <|"Name" -> "porfiromycin", "NCINumber" -> 56410, "CASNumber" -> "801-52-5", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 21}, "Single"], 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-2.9096, -0.8723}, {4.1484, 1.5432, -6.0155}, {3.9814, 1.0493, -4.3307}, {1.1682, 2.453, -6.7811}, {1.4278, -3.7958, -4.8096}, {3.2204, -1.6903, -0.6573}, {5.4102, 3.0544, -4.61}, {4.0662, 3.9507, -5.3296}, {3.9953, 3.4411, -3.6291}, {-5.4668, 2.1397, -2.2927}, {-4.8539, 2.1595, -3.9604}, {-5.2986, 0.6101, -3.1639}, {3.5375, -4.6086, -3.8012}, {4.4366, -3.5627, -1.7514}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 15, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 17, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 19, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 21, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 36, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 40, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 47, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "CC[C@@]1(C[C@@H]2C[C@@](c3c(c4ccccc4[nH]3)CC[N@@](C2)C1)(c5cc6c(cc5OC)N([C@@H]7[C@]68CCN9[C@H]8[C@@](C=CC9)([C@H]([C@@]7(C(=O)OC)O)OC(=O)C)CC)C=O)C(=O)OC)O", "InChI" -> "InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1", "InChIKey" -> "OGWKCGZFUXNPDA-XQKSVPLYSA-N"|>, 68075 -> <|"Name" -> "thalicarpine", "NCINumber" -> 68075, "CASNumber" -> "5373-42-2", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", 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"Single"], Bond[{11, 52}, "Single"], Bond[{12, 14}, "Aromatic"], Bond[{12, 16}, "Aromatic"], Bond[{13, 18}, "Single"], Bond[{13, 53}, "Single"], Bond[{13, 54}, "Single"], Bond[{14, 17}, "Single"], Bond[{14, 21}, "Aromatic"], Bond[{15, 17}, "Single"], Bond[{15, 55}, "Single"], Bond[{15, 56}, "Single"], Bond[{16, 19}, "Single"], Bond[{16, 20}, "Aromatic"], Bond[{17, 57}, "Single"], Bond[{17, 58}, "Single"], Bond[{18, 19}, "Aromatic"], Bond[{18, 24}, "Aromatic"], Bond[{19, 26}, "Aromatic"], Bond[{20, 23}, "Aromatic"], Bond[{21, 23}, "Aromatic"], Bond[{21, 59}, "Single"], Bond[{22, 60}, "Single"], Bond[{22, 61}, "Single"], Bond[{22, 62}, "Single"], Bond[{24, 28}, "Aromatic"], Bond[{24, 64}, "Single"], Bond[{25, 27}, "Single"], Bond[{25, 29}, "Single"], Bond[{25, 63}, "Single"], Bond[{26, 31}, "Aromatic"], Bond[{26, 65}, "Single"], Bond[{27, 33}, "Aromatic"], Bond[{27, 36}, "Aromatic"], Bond[{28, 31}, "Aromatic"], Bond[{29, 34}, "Single"], Bond[{29, 66}, "Single"], Bond[{29, 67}, "Single"], Bond[{30, 32}, "Single"], Bond[{30, 68}, "Single"], Bond[{30, 69}, "Single"], Bond[{32, 33}, "Single"], Bond[{32, 70}, "Single"], Bond[{32, 71}, "Single"], Bond[{33, 38}, "Aromatic"], Bond[{34, 37}, "Aromatic"], Bond[{34, 41}, "Aromatic"], Bond[{35, 72}, "Single"], Bond[{35, 73}, "Single"], Bond[{35, 74}, "Single"], Bond[{36, 39}, "Aromatic"], Bond[{36, 75}, "Single"], Bond[{37, 43}, "Aromatic"], Bond[{38, 40}, "Aromatic"], Bond[{38, 76}, "Single"], Bond[{39, 40}, "Aromatic"], Bond[{41, 45}, "Aromatic"], Bond[{41, 77}, "Single"], Bond[{42, 78}, "Single"], Bond[{42, 79}, "Single"], Bond[{42, 80}, "Single"], Bond[{43, 46}, "Aromatic"], Bond[{43, 81}, "Single"], Bond[{44, 82}, "Single"], Bond[{44, 83}, "Single"], Bond[{44, 84}, "Single"], Bond[{45, 46}, "Aromatic"], Bond[{47, 85}, "Single"], Bond[{47, 86}, "Single"], Bond[{47, 87}, "Single"], Bond[{48, 88}, "Single"], Bond[{48, 89}, "Single"], Bond[{48, 90}, "Single"], Bond[{49, 91}, "Single"], Bond[{49, 92}, "Single"], Bond[{49, 93}, "Single"], Bond[{50, 94}, "Single"], Bond[{50, 95}, "Single"], Bond[{50, 96}, "Single"], Bond[{51, 97}, "Single"], Bond[{51, 98}, "Single"], Bond[{51, 99}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{99, 3}, {{{-5.8512, -0.9843, 0.5042}, {0.643, -1.1305, -0.2229}, {-8.2404, 0.3747, 0.1082}, {-1.6165, -2.7979, -0.6096}, {3.8234, -3.9471, 4.112}, {6.5123, -3.2974, 4.7231}, {2.8575, -0.7133, -5.308}, {0.1431, -0.0587, -4.9163}, {-3.5145, 4.7291, 0.1755}, {4.4699, 0.5536, -0.1094}, {-3.3333, 3.2756, -0.1021}, {-4.6434, 2.4743, -0.0073}, {-2.3, 2.6319, 0.8498}, {-5.8837, 3.1403, -0.1327}, {-4.6065, 5.2508, -0.6639}, {-4.5863, 1.0553, 0.1465}, {-5.9435, 4.6396, -0.2498}, {-2.1069, 1.1764, 0.4904}, {-3.2466, 0.3973, 0.1796}, {-5.8167, 0.3676, 0.2497}, {-7.0752, 2.4143, -0.0893}, {-2.2959, 5.4981, -0.0929}, {-7.0381, 1.0363, 0.0703}, {-0.811, 0.6391, 0.4201}, {3.7276, -0.5884, 0.5148}, {-3.0283, -0.9476, -0.1704}, {4.4712, -1.2825, 1.6745}, {-0.6333, -0.6779, 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-1.5927, -0.466}, {4.3553, -2.0741, -0.9531}, {2.934, -2.56, -0.0851}, {5.995, 1.9636, 0.2595}, {4.9643, 1.6296, 1.6563}, {7.0298, -0.2836, 0.4008}, {7.221, 0.6481, 1.8976}, {4.1232, 2.4233, -1.0383}, {2.9737, 2.0346, 0.2555}, {2.8638, 1.261, -1.333}, {2.7896, -2.5467, 2.217}, {7.5016, -1.3898, 3.2719}, {4.1077, -1.4235, -3.1568}, {-6.0129, -2.2874, 2.0737}, {-7.1022, -0.8975, 2.1814}, {-5.3458, -0.7077, 2.5174}, {-0.6888, -0.338, -2.5105}, {-9.4719, -0.7237, -1.1042}, {-8.4431, 0.4258, -1.9732}, {-7.7539, -1.0949, -1.3067}, {-1.2618, -4.6589, 0.1662}, {-0.2757, -3.3813, 0.8921}, {-2.0193, -3.5328, 1.3044}, {2.8382, -4.3066, 5.8679}, {2.6663, -2.6502, 5.2648}, {4.2005, -3.1896, 6.0323}, {7.658, -4.9671, 5.0208}, {7.8854, -4.2063, 3.4383}, {6.4045, -5.1673, 3.7849}, {3.711, 0.6424, -6.581}, {4.0461, 0.9439, -4.8678}, {2.4321, 1.3244, -5.564}, {-1.078, -0.7909, -6.3858}, {-1.0756, -1.7578, -4.9023}, {0.3224, -1.8182, -6.0342}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 25, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "CN1CCc2cc(c(c-3c2[C@@H]1Cc4c3cc(c(c4)Oc5cc(c(cc5C[C@H]6c7cc(c(cc7CCN6C)OC)OC)OC)OC)OC)OC)OC", "InChI" -> "InChI=1S/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/t29-,30-/m0/s1", "InChIKey" -> "ZCTJIMXXSXQXRI-KYJUHHDHSA-N"|>, 71261 -> <|"Name" -> "B-TGDR", "NCINumber" -> 71261, "CASNumber" -> "789-61-7", "Molecule" -> Molecule[{"S", "O", "O", "O", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 18}, "Double"], Bond[{2, 10}, "Single"], Bond[{2, 13}, "Single"], Bond[{3, 28}, "Single"], Bond[{4, 14}, "Single"], Bond[{4, 30}, "Single"], Bond[{5, 15}, "Aromatic"], Bond[{5, 16}, "Aromatic"], Bond[{6, 15}, "Aromatic"], Bond[{6, 19}, "Aromatic"], Bond[{6, 29}, "Single"], Bond[{7, 16}, "Aromatic"], Bond[{7, 17}, "Aromatic"], Bond[{8, 18}, "Aromatic"], Bond[{8, 19}, "Aromatic"], Bond[{9, 19}, "Single"], Bond[{9, 31}, "Single"], Bond[{9, 32}, "Single"], Bond[{10, 5}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 20}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 21}, "Single"], Bond[{11, 22}, "Single"], Bond[{12, 3}, "Single"], Bond[{12, 13}, "Single"], Bond[{12, 23}, "Single"], Bond[{13, 14}, "Single"], Bond[{13, 24}, "Single"], Bond[{14, 25}, "Single"], Bond[{14, 26}, "Single"], Bond[{15, 17}, "Aromatic"], Bond[{16, 27}, "Single"], Bond[{17, 18}, "Aromatic"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{32, 3}, {{{0.3847, -5.6673, -0.6209}, {0.5508, 1.0033, 0.9279}, {2.0371, 3.2769, -0.7926}, {-1.764, 2.4683, 1.9408}, {1.4385, -0.9338, -0.1138}, {-0.9001, -1.494, 0.3224}, {2.1631, -3.0043, -0.5551}, {-1.4848, -3.7858, 0.0262}, {-3.049, -2.2007, 0.6203}, {1.4843, 0.5109, -0.0519}, {1.0718, 1.1878, -1.3467}, {0.7872, 2.5878, -0.8569}, {0.2154, 2.3646, 0.5501}, {-1.3064, 2.5354, 0.5923}, {0.3746, -1.7652, 0.0063}, {2.5094, -1.7365, -0.433}, {0.8104, -3.0323, -0.29}, {-0.1621, -4.1246, -0.278}, {-1.7743, -2.549, 0.3147}, {2.4927, 0.8038, 0.266}, {0.1545, 0.7409, -1.7478}, {1.8562, 1.1293, -2.108}, {0.1294, 3.1492, -1.5269}, {0.6868, 3.0232, 1.2889}, {-1.5943, 3.5113, 0.1889}, {-1.8097, 1.7432, 0.0304}, {3.5087, -1.3455, -0.5783}, {1.8643, 4.1939, -0.5121}, {-1.2043, -0.5806, 0.6387}, {-2.7134, 2.6805, 1.9427}, {-3.1292, -1.656, 1.4699}, {-3.6284, -3.0344, 0.6852}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, "Direction" -> "Clockwise"|>}}], "SMILES" -> "c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)[nH]c(nc2=S)N", "InChI" -> "InChI=1S/C10H13N5O3S/c11-10-13-8-7(9(19)14-10)12-3-15(8)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2H2,(H3,11,13,14,19)/t4-,5+,6+/m0/s1", "InChIKey" -> "SCVJRXQHFJXZFZ-KVQBGUIXSA-N"|>, 71851 -> <|"Name" -> "A-TGDR", "NCINumber" -> 71851, "CASNumber" -> "2133-81-5", "Molecule" -> Molecule[{"S", "O", "O", "O", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 18}, "Double"], Bond[{2, 10}, "Single"], Bond[{2, 13}, "Single"], Bond[{3, 12}, "Single"], Bond[{3, 28}, "Single"], Bond[{4, 14}, "Single"], Bond[{4, 30}, "Single"], Bond[{5, 10}, "Single"], Bond[{5, 15}, "Aromatic"], Bond[{5, 16}, "Aromatic"], Bond[{6, 15}, "Aromatic"], Bond[{6, 19}, "Aromatic"], Bond[{6, 29}, "Single"], Bond[{7, 16}, "Aromatic"], Bond[{7, 17}, "Aromatic"], Bond[{8, 18}, "Aromatic"], Bond[{8, 19}, "Aromatic"], Bond[{9, 19}, "Single"], Bond[{9, 31}, "Single"], Bond[{9, 32}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 20}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 21}, "Single"], Bond[{11, 22}, "Single"], Bond[{12, 13}, "Single"], Bond[{12, 23}, "Single"], Bond[{13, 14}, "Single"], Bond[{13, 24}, "Single"], Bond[{14, 25}, "Single"], Bond[{14, 26}, "Single"], Bond[{15, 17}, "Aromatic"], Bond[{16, 27}, "Single"], Bond[{17, 18}, "Aromatic"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{32, 3}, {{{0.2931, -5.7171, -0.5245}, {0.6127, 0.9917, 0.9117}, {2.0143, 3.2067, -1.0152}, {-1.4123, 2.7086, 2.1846}, {1.3984, -0.9833, -0.138}, {-0.9572, -1.5019, 0.2593}, {2.1039, -3.0765, -0.5009}, {-1.567, -3.7923, 0.0125}, {-3.1246, -2.1702, 0.5166}, {1.4659, 0.461, -0.1184}, {0.9648, 1.1176, -1.3913}, {0.7561, 2.5375, -0.9159}, {0.3436, 2.3735, 0.5547}, {-1.1397, 2.6732, 0.7859}, {0.3207, -1.7975, -0.0167}, {2.4646, -1.8103, -0.4095}, {0.746, -3.0783, -0.2651}, {-0.2412, -4.1576, -0.2448}, {-1.8469, -2.5448, 0.2559}, {2.4984, 0.7493, 0.1152}, {0.0045, 0.6883, -1.7022}, {1.6791, 1.0196, -2.2143}, {0.0351, 3.0882, -1.5274}, {0.9571, 2.9961, 1.2171}, {-1.4051, 3.6503, 0.3705}, {-1.773, 1.8999, 0.3412}, {3.4724, -1.4377, -0.545}, {1.886, 4.136, -0.752}, {-1.2672, -0.5742, 0.5182}, {-2.3463, 2.9532, 2.3001}, {-3.2198, -1.6134, 1.3565}, {-3.7161, -2.9956, 0.5811}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, "Direction" -> "Clockwise"|>}}], "SMILES" -> "c1nc2c(n1C3CC(C(O3)CO)O)[nH]c(nc2=S)N", "InChI" -> "InChI=1S/C10H13N5O3S/c11-10-13-8-7(9(19)14-10)12-3-15(8)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2H2,(H3,11,13,14,19)", "InChIKey" -> "SCVJRXQHFJXZFZ-UHFFFAOYSA-N"|>, 73754 -> <|"Name" -> "fluorodopan", "NCINumber" -> 73754, "CASNumber" -> "834-91-3", "Molecule" -> Molecule[{"Cl", "F", "O", "O", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 13}, "Single"], Bond[{2, 14}, "Single"], Bond[{3, 12}, "Double"], Bond[{4, 16}, "Double"], Bond[{5, 8}, "Single"], Bond[{5, 9}, "Single"], Bond[{5, 10}, "Single"], Bond[{6, 11}, "Aromatic"], Bond[{6, 16}, "Aromatic"], Bond[{6, 25}, "Single"], Bond[{7, 12}, "Aromatic"], Bond[{7, 16}, "Aromatic"], Bond[{7, 29}, "Single"], Bond[{8, 11}, "Aromatic"], Bond[{8, 12}, "Aromatic"], Bond[{9, 13}, "Single"], Bond[{9, 17}, "Single"], Bond[{9, 18}, "Single"], Bond[{10, 14}, "Single"], Bond[{10, 19}, "Single"], Bond[{10, 20}, "Single"], Bond[{11, 15}, "Single"], Bond[{13, 21}, "Single"], Bond[{13, 22}, "Single"], Bond[{14, 23}, "Single"], Bond[{14, 24}, "Single"], Bond[{15, 26}, "Single"], Bond[{15, 27}, "Single"], Bond[{15, 28}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{29, 3}, {{{3.2754, 1.1518, 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"ODACNRQBNVVGAI-UHFFFAOYSA-N"|>, 77037 -> <|"Name" -> "tetrandrine", "NCINumber" -> 77037, "CASNumber" -> "518-34-3", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 21}, "Single"], Bond[{1, 25}, "Single"], Bond[{2, 28}, "Single"], Bond[{2, 43}, "Single"], Bond[{3, 31}, "Single"], Bond[{3, 45}, "Single"], Bond[{4, 32}, "Single"], Bond[{4, 44}, "Single"], Bond[{5, 37}, "Single"], Bond[{5, 39}, "Single"], Bond[{6, 42}, "Single"], Bond[{6, 46}, "Single"], Bond[{7, 9}, "Single"], Bond[{7, 12}, "Single"], Bond[{7, 23}, "Single"], Bond[{8, 10}, "Single"], Bond[{8, 17}, "Single"], Bond[{8, 29}, "Single"], Bond[{9, 11}, "Single"], Bond[{9, 16}, "Single"], Bond[{9, 47}, "Single"], Bond[{10, 15}, "Single"], Bond[{10, 20}, "Single"], Bond[{10, 48}, "Single"], Bond[{11, 13}, "Aromatic"], Bond[{11, 21}, "Aromatic"], Bond[{12, 14}, "Single"], Bond[{12, 49}, "Single"], Bond[{12, 50}, "Single"], Bond[{13, 14}, "Single"], Bond[{13, 24}, "Aromatic"], Bond[{14, 51}, "Single"], Bond[{14, 52}, "Single"], Bond[{15, 18}, "Aromatic"], Bond[{15, 22}, "Aromatic"], Bond[{16, 26}, "Single"], Bond[{16, 53}, "Single"], Bond[{16, 54}, "Single"], Bond[{17, 19}, "Single"], Bond[{17, 55}, "Single"], Bond[{17, 56}, "Single"], Bond[{18, 19}, "Single"], Bond[{18, 27}, "Aromatic"], Bond[{19, 57}, "Single"], Bond[{19, 58}, "Single"], Bond[{20, 30}, "Single"], Bond[{20, 59}, "Single"], Bond[{20, 60}, "Single"], Bond[{21, 28}, "Aromatic"], Bond[{22, 25}, "Aromatic"], Bond[{22, 61}, "Single"], Bond[{23, 62}, "Single"], Bond[{23, 63}, "Single"], Bond[{23, 64}, "Single"], Bond[{24, 31}, "Aromatic"], Bond[{24, 65}, "Single"], Bond[{25, 32}, "Aromatic"], Bond[{26, 33}, "Aromatic"], Bond[{26, 34}, "Aromatic"], Bond[{27, 32}, "Aromatic"], Bond[{27, 66}, "Single"], Bond[{28, 31}, "Aromatic"], Bond[{29, 67}, "Single"], Bond[{29, 68}, "Single"], Bond[{29, 69}, "Single"], Bond[{30, 35}, "Aromatic"], Bond[{30, 36}, "Aromatic"], Bond[{33, 37}, "Aromatic"], Bond[{33, 70}, "Single"], Bond[{34, 38}, "Aromatic"], Bond[{34, 71}, "Single"], Bond[{35, 40}, "Aromatic"], Bond[{35, 72}, "Single"], Bond[{36, 41}, "Aromatic"], Bond[{36, 73}, "Single"], Bond[{37, 42}, "Aromatic"], Bond[{38, 42}, "Aromatic"], Bond[{38, 74}, "Single"], Bond[{39, 40}, "Aromatic"], Bond[{39, 41}, "Aromatic"], Bond[{40, 75}, "Single"], Bond[{41, 76}, "Single"], Bond[{43, 77}, "Single"], Bond[{43, 78}, "Single"], Bond[{43, 79}, "Single"], Bond[{44, 80}, "Single"], Bond[{44, 81}, "Single"], Bond[{44, 82}, "Single"], Bond[{45, 83}, "Single"], Bond[{45, 84}, "Single"], Bond[{45, 85}, "Single"], Bond[{46, 86}, "Single"], Bond[{46, 87}, "Single"], Bond[{46, 88}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{88, 3}, {{{-0.0555, 0.5968, -2.3636}, {-2.809, 1.1374, -2.5962}, {-3.9882, 2.9652, -1.0794}, {0.7008, -1.2417, -4.1805}, {2.5635, -1.3408, 3.4666}, {5.0993, -0.3952, 3.9768}, {2.4298, 3.6161, -0.3949}, {-2.7891, -4.4211, 0.2559}, {1.7284, 2.4767, -1.0515}, {-2.7466, -2.9317, 0.0903}, {0.1985, 2.4529, -0.8606}, {1.8355, 3.9318, 0.9091}, {-0.4368, 3.414, -0.0419}, {0.3699, 4.3503, 0.8226}, {-1.7444, -2.4808, -1.0008}, {2.5324, 1.1556, -0.8512}, {-2.9644, -5.0576, -1.0599}, {-1.3288, -3.3875, -1.9975}, {-1.7321, -4.8356, -1.9315}, {-2.6179, -2.1651, 1.4497}, {-0.6326, 1.6136, -1.6351}, {-1.3047, -1.1421, -1.1046}, {2.5255, 4.7877, -1.2622}, {-1.8382, 3.5811, -0.069}, {-0.4975, -0.7055, -2.1715}, {3.1658, 0.8353, 0.4844}, {-0.4872, -2.9662, -3.0393}, {-2.0168, 1.8696, -1.7383}, {-3.8643, -4.8621, 1.1484}, {-1.2779, -2.113, 2.1521}, {-2.6336, 2.8291, -0.93}, {-0.0701, -1.6391, -3.1168}, {2.5221, -0.0362, 1.3702}, {4.441, 1.312, 0.8162}, {-1.0376, -1.044, 3.0349}, {-0.2607, -3.0518, 1.9321}, {3.1346, -0.4475, 2.569}, {5.0638, 0.9097, 1.9996}, {1.2635, -1.6972, 3.2036}, {0.2308, -0.8368, 3.5678}, {1.0149, -2.8444, 2.4546}, {4.4099, 0.0388, 2.8729}, {-2.6632, 1.6174, -3.9326}, {2.0663, -1.5888, -3.9535}, {-4.6687, 3.8125, -0.1662}, {4.7408, 0.3793, 5.1189}, {1.8178, 2.649, -2.1367}, {-3.7287, -2.6352, -0.3117}, {1.9153, 3.0603, 1.57}, {2.4137, 4.7202, 1.4067}, {-0.0536, 4.3697, 1.8342}, {0.2905, 5.3643, 0.4117}, {1.9402, 0.2867, -1.1446}, {3.3585, 1.1694, -1.5788}, {-3.0968, -6.1412, -0.9478}, {-3.864, -4.6755, -1.5617}, {-0.8868, -5.4092, -1.5308}, {-1.9435, -5.2117, -2.9397}, {-3.3591, -2.5219, 2.1731}, {-2.9243, -1.127, 1.2544}, {-1.6195, -0.4244, -0.355}, {3.13, 4.5531, -2.1456}, {1.5515, 5.1522, -1.6041}, {3.0398, 5.6068, -0.7473}, {-2.2743, 4.3503, 0.5615}, {-0.1693, -3.6708, -3.8032}, {-3.9421, -5.9557, 1.1526}, {-4.8389, -4.4541, 0.858}, {-3.6574, -4.5892, 2.1872}, {1.5449, -0.4132, 1.0801}, {4.9648, 1.9828, 0.1378}, {-1.8244, -0.3259, 3.2551}, {-0.4228, -3.9161, 1.2929}, {6.0664, 1.2584, 2.2297}, {0.4361, 0.0376, 4.1772}, {1.8259, -3.5205, 2.2008}, {-3.3539, 1.0543, -4.5674}, {-1.6501, 1.4539, -4.3146}, {-2.9274, 2.6786, -4.0033}, {2.6562, -1.1818, -4.7801}, {2.4409, -1.1495, -3.0232}, {2.2036, -2.6752, -3.9432}, {-5.7398, 3.7403, -0.3798}, {-4.5127, 3.4873, 0.8675}, {-4.3725, 4.8573, -0.3031}, {5.3263, 0.0119, 5.9673}, {4.9879, 1.4362, 4.9707}, {3.6802, 0.2664, 5.366}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 9, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "CN1CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5cc(ccc5OC)C[C@H]6c7c(cc(c(c7O3)OC)OC)CCN6C)OC", "InChI" -> "InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1", "InChIKey" -> "WVTKBKWTSCPRNU-KYJUHHDHSA-N"|>, 77213 -> <|"Name" -> "procarbazine", "NCINumber" -> 77213, "CASNumber" -> "671-16-9", "Molecule" -> Molecule[{"O", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 8}, "Double"], Bond[{2, 5}, "Single"], Bond[{2, 8}, "Single"], Bond[{2, 18}, "Single"], Bond[{3, 4}, "Single"], Bond[{3, 9}, "Single"], Bond[{3, 31}, "Single"], Bond[{4, 16}, "Single"], Bond[{4, 32}, "Single"], Bond[{5, 10}, "Single"], Bond[{5, 11}, "Single"], Bond[{5, 17}, "Single"], Bond[{6, 9}, "Single"], Bond[{6, 12}, "Aromatic"], Bond[{6, 13}, "Aromatic"], Bond[{7, 8}, "Single"], Bond[{7, 14}, "Aromatic"], Bond[{7, 15}, "Aromatic"], Bond[{9, 19}, "Single"], Bond[{9, 20}, "Single"], Bond[{10, 21}, "Single"], Bond[{10, 22}, "Single"], Bond[{10, 23}, "Single"], Bond[{11, 24}, "Single"], Bond[{11, 25}, "Single"], Bond[{11, 26}, "Single"], Bond[{12, 14}, "Aromatic"], Bond[{12, 27}, "Single"], Bond[{13, 15}, "Aromatic"], Bond[{13, 28}, "Single"], Bond[{14, 29}, "Single"], Bond[{15, 30}, "Single"], Bond[{16, 33}, "Single"], Bond[{16, 34}, "Single"], Bond[{16, 35}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{35, 3}, {{{-0.092, 3.2847, 0.6658}, {1.7279, 2.5531, -0.5308}, {-2.151, -3.4463, 0.5297}, {-2.899, -4.686, 0.4007}, {2.5699, 3.6998, -0.2215}, {-1.5903, -1.3222, -0.5564}, {-0.2128, 1.1074, -0.2184}, {0.4703, 2.4085, 0.0187}, {-2.3233, -2.6387, -0.6889}, {3.3727, 3.4304, 1.0494}, {3.4961, 4.0069, -1.393}, {-0.1878, -1.2963, -0.5118}, {-2.2965, -0.1183, -0.4291}, {0.4986, -0.0917, -0.3392}, {-1.6119, 1.0879, -0.2577}, {-2.7242, -5.4594, 1.6313}, {1.9245, 4.5687, -0.0477}, {2.1277, 1.8002, -1.0726}, {-1.9269, -3.1706, -1.5632}, {-3.3886, -2.4547, -0.8772}, {2.7086, 3.2316, 1.8977}, {4.0006, 4.2897, 1.3058}, {4.0219, 2.5557, 0.9292}, {2.9166, 4.2182, -2.2984}, {4.1207, 4.8804, -1.1789}, {4.1558, 3.1603, -1.6134}, {0.3722, -2.2276, -0.5803}, {-3.3844, -0.111, -0.4462}, {1.5806, -0.1173, -0.2564}, {-2.1725, 2.0139, -0.1433}, {-2.5054, -2.8878, 1.3132}, {-2.5333, -5.2492, -0.3739}, {-3.2776, -6.4001, 1.5502}, {-1.6701, -5.7013, 1.807}, {-3.1171, -4.9192, 2.4996}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "CC(C)NC(=O)c1ccc(cc1)CNNC", "InChI" -> "InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)", "InChIKey" -> "CPTBDICYNRMXFX-UHFFFAOYSA-N"|>, 79037 -> <|"Name" -> "lomustine", "NCINumber" -> 79037, "CASNumber" -> "13010-47-4", "Molecule" -> Molecule[{"Cl", "O", "O", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 15}, "Single"], Bond[{2, 13}, "Double"], Bond[{3, 6}, "Double"], Bond[{4, 7}, "Single"], Bond[{4, 13}, "Single"], Bond[{4, 27}, "Single"], Bond[{5, 6}, "Single"], Bond[{5, 13}, "Single"], Bond[{5, 14}, "Single"], Bond[{7, 8}, "Single"], Bond[{7, 9}, "Single"], Bond[{7, 16}, "Single"], Bond[{8, 10}, "Single"], Bond[{8, 17}, "Single"], Bond[{8, 18}, "Single"], Bond[{9, 11}, "Single"], Bond[{9, 19}, "Single"], Bond[{9, 20}, "Single"], Bond[{10, 12}, "Single"], Bond[{10, 21}, "Single"], Bond[{10, 22}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 23}, "Single"], Bond[{11, 24}, "Single"], Bond[{12, 25}, "Single"], Bond[{12, 26}, "Single"], Bond[{14, 15}, "Single"], Bond[{14, 28}, "Single"], Bond[{14, 29}, "Single"], Bond[{15, 30}, "Single"], Bond[{15, 31}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{31, 3}, {{{-1.2562, -3.2476, -2.914}, {-2.6201, -0.261, 1.9259}, {-4.155, 0.9885, 0.1557}, {-0.676, -0.8706, 1.015}, {-2.4256, -0.2716, -0.4238}, {-3.7143, 0.2111, -0.6957}, {0.4428, 0.0852, 1.0641}, {1.718, -0.6375, 0.6081}, {0.2389, 1.3944, 0.2834}, {2.9454, 0.267, 0.6484}, {1.4739, 2.2905, 0.3601}, {2.7209, 1.5608, -0.1264}, {-1.9735, -0.4107, 0.8926}, {-1.7812, -0.9573, -1.547}, {-2.0997, -2.4486, -1.5644}, {0.5539, 0.3508, 2.1249}, {1.5808, -1.0136, -0.4144}, {1.8954, -1.5187, 1.2371}, {0.0215, 1.1887, -0.7701}, {-0.6213, 1.9445, 0.6832}, {3.8075, -0.2663, 0.2319}, {3.1888, 0.503, 1.6913}, {1.3137, 3.1905, -0.2442}, {1.6229, 2.6226, 1.395}, {2.6183, 1.3349, -1.1951}, {3.5959, 2.2115, -0.0193}, {-0.6643, -1.3763, 1.8954}, {-2.1002, -0.4811, -2.4833}, {-0.6978, -0.8183, -1.484}, {-3.1724, -2.6242, -1.6898}, {-1.7811, -2.9404, -0.6405}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "C1CCC(CC1)NC(=O)N(CCCl)N=O", "InChI" -> "InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)", "InChIKey" -> "GQYIWUVLTXOXAJ-UHFFFAOYSA-N"|>, 82151 -> <|"Name" -> "daunorubicin", "NCINumber" -> 82151, "CASNumber" -> "20830-81-3", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{2, 18}, "Single"], Bond[{2, 22}, "Single"], Bond[{3, 50}, "Single"], Bond[{4, 59}, "Single"], Bond[{5, 23}, "Single"], Bond[{5, 60}, "Single"], Bond[{6, 25}, "Single"], Bond[{6, 61}, "Single"], Bond[{7, 24}, "Double"], Bond[{8, 30}, "Double"], Bond[{9, 31}, "Double"], Bond[{10, 34}, "Single"], Bond[{10, 38}, "Single"], Bond[{11, 54}, "Single"], Bond[{11, 55}, "Single"], Bond[{12, 1}, "Single"], Bond[{12, 14}, "Single"], Bond[{12, 16}, "Single"], Bond[{12, 39}, "Single"], Bond[{13, 3}, "Single"], Bond[{13, 14}, "Single"], Bond[{13, 15}, "Single"], Bond[{13, 24}, "Single"], Bond[{14, 40}, "Single"], Bond[{14, 41}, "Single"], Bond[{15, 17}, "Single"], Bond[{15, 42}, "Single"], Bond[{15, 43}, "Single"], Bond[{16, 17}, "Aromatic"], Bond[{16, 23}, "Aromatic"], Bond[{17, 25}, "Aromatic"], Bond[{18, 1}, "Single"], Bond[{18, 19}, "Single"], Bond[{18, 44}, "Single"], Bond[{19, 20}, "Single"], Bond[{19, 45}, "Single"], Bond[{19, 46}, "Single"], Bond[{20, 11}, "Single"], Bond[{20, 21}, "Single"], Bond[{20, 47}, "Single"], Bond[{21, 4}, "Single"], Bond[{21, 22}, "Single"], Bond[{21, 48}, "Single"], Bond[{22, 28}, "Single"], Bond[{22, 49}, "Single"], Bond[{23, 26}, "Aromatic"], Bond[{24, 29}, "Single"], Bond[{25, 27}, "Aromatic"], Bond[{26, 27}, "Aromatic"], Bond[{26, 30}, "Single"], Bond[{27, 31}, "Single"], Bond[{28, 51}, "Single"], Bond[{28, 52}, "Single"], Bond[{28, 53}, "Single"], Bond[{29, 56}, "Single"], Bond[{29, 57}, "Single"], Bond[{29, 58}, "Single"], Bond[{30, 32}, "Single"], Bond[{31, 33}, "Single"], Bond[{32, 33}, "Aromatic"], Bond[{32, 34}, "Aromatic"], Bond[{33, 35}, "Aromatic"], Bond[{34, 36}, "Aromatic"], Bond[{35, 37}, "Aromatic"], Bond[{35, 62}, "Single"], Bond[{36, 37}, "Aromatic"], Bond[{36, 63}, "Single"], Bond[{37, 64}, "Single"], Bond[{38, 65}, "Single"], Bond[{38, 66}, "Single"], Bond[{38, 67}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{67, 3}, {{{1.7667, 0.0342, -0.7288}, {3.7181, -0.8692, -1.523}, {1.241, 4.6432, 0.5919}, {6.9124, -1.9258, 0.0735}, {-0.2741, -1.5669, -0.3638}, {-3.3455, 2.9995, -0.6857}, {0.9999, 2.2681, 2.8577}, {-2.4066, -2.8911, -1.2327}, {-5.3173, 1.4968, -1.212}, {-4.5905, -4.4454, -0.7956}, {5.5363, 0.0617, 1.5357}, {1.0294, 0.9039, 0.145}, {0.6147, 3.3574, 0.7048}, {1.5875, 2.3331, 0.1191}, {-0.6574, 3.3459, -0.1461}, {-0.4445, 0.8149, -0.2575}, {-1.249, 1.9688, -0.3273}, {3.1604, -0.126, -0.4322}, {3.3709, -0.9008, 0.8707}, {4.8496, -1.1751, 1.1253}, {5.4982, -1.8139, -0.1212}, {5.1316, -1.0823, -1.4276}, {-1.0552, -0.4458, -0.4638}, {0.3396, 3.0815, 2.2059}, {-2.6162, 1.837, -0.6148}, {-2.4312, -0.5782, -0.73}, {-3.2089, 0.5755, -0.7963}, {5.919, 0.196, -1.7161}, {-0.7759, 3.8456, 2.8744}, {-3.0756, -1.9021, -0.967}, {-4.6603, 0.4744, -1.031}, {-4.5574, -2.0062, -0.9228}, {-5.3183, -0.8393, -0.9918}, {-5.2317, -3.2364, -0.8463}, {-6.7215, -0.8912, -1.0171}, {-6.6306, -3.29, -0.8895}, {-7.3764, -2.1183, -0.9707}, {-4.219, -4.7662, 0.5454}, {1.0771, 0.5, 1.1608}, {1.8485, 2.6152, -0.9114}, {2.5396, 2.3771, 0.6639}, {-0.4368, 3.7522, -1.1432}, {-1.3897, 4.0341, 0.2914}, {3.6354, 0.8571, -0.4091}, {2.8381, -1.8588, 0.8033}, {2.935, -0.3739, 1.7261}, {4.9536, -1.8779, 1.9613}, {5.1047, -2.8369, -0.1903}, {5.3819, -1.7651, -2.2498}, {0.5747, 5.3374, 0.7335}, {5.5929, 0.6279, -2.6689}, {6.9927, -0.0056, -1.7815}, {5.7648, 0.9697, -0.9606}, {5.3016, 0.2752, 2.5055}, {6.542, -0.1406, 1.5295}, {-0.6785, 3.7536, 3.9601}, {-0.7186, 4.905, 2.6159}, {-1.7401, 3.4302, 2.5727}, {7.2779, -2.3695, -0.7116}, {0.6104, -1.3379, -0.7225}, {-4.2686, 2.7749, -0.9486}, {-7.3076, 0.0246, -1.0788}, {-7.1347, -4.2537, -0.8641}, {-8.4624, -2.1619, -1.0022}, {-3.6512, -5.7008, 0.5223}, {-5.1097, -4.9251, 1.1636}, {-3.5852, -3.9939, 0.9938}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 20, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 21, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 22, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)N)O", "InChI" -> "InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1", "InChIKey" -> "STQGQHZAVUOBTE-VGBVRHCVSA-N"|>, 83265 -> <|"Name" -> "tritylcysteine", "NCINumber" -> 83265, "CASNumber" -> "2799-07-7", "Molecule" -> Molecule[{"S", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 5}, "Single"], Bond[{1, 9}, "Single"], Bond[{2, 26}, "Single"], Bond[{2, 47}, "Single"], Bond[{3, 26}, "Double"], Bond[{4, 45}, "Single"], Bond[{4, 46}, "Single"], Bond[{5, 6}, "Single"], Bond[{5, 7}, "Single"], Bond[{5, 8}, "Single"], Bond[{6, 10}, "Aromatic"], Bond[{6, 13}, "Aromatic"], Bond[{7, 11}, "Aromatic"], Bond[{7, 14}, "Aromatic"], Bond[{8, 12}, "Aromatic"], Bond[{8, 15}, "Aromatic"], Bond[{9, 16}, "Single"], Bond[{9, 27}, "Single"], Bond[{9, 28}, "Single"], Bond[{10, 17}, "Aromatic"], Bond[{10, 29}, "Single"], Bond[{11, 18}, "Aromatic"], Bond[{11, 30}, "Single"], Bond[{12, 19}, "Aromatic"], Bond[{12, 31}, "Single"], Bond[{13, 20}, "Aromatic"], Bond[{13, 32}, "Single"], Bond[{14, 21}, "Aromatic"], Bond[{14, 33}, "Single"], Bond[{15, 22}, "Aromatic"], Bond[{15, 34}, "Single"], Bond[{16, 4}, "Single"], Bond[{16, 26}, "Single"], Bond[{16, 35}, "Single"], Bond[{17, 23}, "Aromatic"], Bond[{17, 36}, "Single"], Bond[{18, 24}, "Aromatic"], Bond[{18, 37}, "Single"], Bond[{19, 25}, "Aromatic"], Bond[{19, 38}, "Single"], Bond[{20, 23}, "Aromatic"], Bond[{20, 39}, "Single"], Bond[{21, 24}, "Aromatic"], Bond[{21, 40}, "Single"], Bond[{22, 25}, "Aromatic"], Bond[{22, 41}, "Single"], Bond[{23, 42}, "Single"], Bond[{24, 43}, "Single"], Bond[{25, 44}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{47, 3}, {{{-1.6401, -0.1145, -0.3316}, {-4.6081, 2.0604, -2.8907}, {-3.1841, 2.8931, -1.355}, {-2.0449, 1.3107, -4.1346}, {0.1136, -0.3138, 0.5341}, {0.7974, 1.0879, 0.4284}, {-0.2005, -0.7469, 2.0166}, {0.9447, -1.4745, -0.1162}, {-1.2169, 0.8586, -1.8324}, {1.9895, 1.3022, -0.291}, {-1.0675, -1.8315, 2.2767}, {0.5732, -2.174, -1.2784}, {0.1945, 2.2213, 1.0237}, {0.4404, -0.1609, 3.1276}, {2.1514, -1.8759, 0.5082}, {-2.4509, 0.9857, -2.7466}, {2.5655, 2.5739, -0.3816}, {-1.3259, -2.2649, 3.5802}, {1.3704, -3.2013, -1.7989}, {0.7674, 3.4914, 0.9262}, {0.1779, -0.5925, 4.4318}, {2.9448, -2.9031, -0.0091}, {1.9566, 3.666, 0.2281}, {-0.7095, -1.6392, 4.658}, {2.5547, -3.564, -1.1666}, {-3.4165, 2.076, -2.2323}, {-0.8511, 1.8517, -1.5597}, {-0.4163, 0.3324, -2.3606}, {2.4946, 0.4903, -0.8085}, {-1.5479, -2.3629, 1.4571}, {-0.3477, -1.957, -1.8087}, {-0.7486, 2.1228, 1.5621}, {1.1672, 0.6385, 3.0018}, {2.4888, -1.3805, 1.4178}, {-2.9947, 0.0332, -2.7718}, {3.4887, 2.7106, -0.9394}, {-2.0053, -3.0961, 3.7489}, {1.0572, -3.725, -2.6988}, {0.2737, 4.3435, 1.3869}, {0.6752, -0.1116, 5.2704}, {3.8636, -3.186, 0.4981}, {2.4009, 4.6543, 0.1483}, {-0.9109, -1.9745, 5.6715}, {3.1673, -4.3653, -1.5705}, {-1.4298, 0.583, -4.497}, {-2.8409, 1.373, -4.7631}, {-4.6608, 1.3552, -3.5595}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "c1ccc(cc1)C(c2ccccc2)(c3ccccc3)SC[C@@H](C(=O)O)N", "InChI" -> "InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1", "InChIKey" -> "DLMYFMLKORXJPO-FQEVSTJZSA-N"|>, 85998 -> <|"Name" -> "streptozocin", "NCINumber" -> 85998, "CASNumber" -> "18883-66-4", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 14}, "Single"], Bond[{1, 15}, "Single"], Bond[{2, 27}, "Single"], Bond[{3, 28}, "Single"], Bond[{4, 29}, "Single"], Bond[{5, 16}, "Single"], Bond[{5, 30}, "Single"], Bond[{6, 17}, "Double"], Bond[{7, 10}, "Double"], Bond[{8, 17}, "Single"], Bond[{8, 26}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 17}, "Single"], Bond[{9, 18}, "Single"], Bond[{11, 2}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 19}, "Single"], Bond[{12, 8}, "Single"], Bond[{12, 15}, "Single"], Bond[{12, 20}, "Single"], Bond[{13, 3}, "Single"], Bond[{13, 11}, "Single"], Bond[{13, 21}, "Single"], Bond[{14, 13}, "Single"], Bond[{14, 16}, "Single"], Bond[{14, 22}, "Single"], Bond[{15, 4}, "Single"], Bond[{15, 23}, "Single"], Bond[{16, 24}, "Single"], Bond[{16, 25}, "Single"], Bond[{18, 31}, "Single"], Bond[{18, 32}, "Single"], Bond[{18, 33}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{33, 3}, {{{0.1529, -1.4759, -1.4585}, {1.0096, 1.0808, 1.6892}, {3.1439, -0.3589, 0.4348}, {-0.0142, 0.6131, -2.4695}, {2.1948, 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"Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 14, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 15, "Direction" -> "Clockwise"|>}}], "SMILES" -> "CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O", "InChI" -> "InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1", "InChIKey" -> "ZSJLQEPLLKMAKR-GKHCUFPYSA-N"|>, 95441 -> <|"Name" -> "semustine", "NCINumber" -> 95441, "CASNumber" -> "13909-09-6", "Molecule" -> Molecule[{"Cl", "O", "O", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 16}, "Single"], Bond[{2, 14}, "Double"], Bond[{3, 6}, "Double"], Bond[{4, 8}, "Single"], Bond[{4, 14}, "Single"], Bond[{4, 30}, "Single"], Bond[{5, 6}, "Single"], Bond[{5, 14}, 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{-2.2938, 0.6525, -0.2105}, {-0.2183, -1.5028, -0.6513}, {-0.7912, 0.9541, -0.2646}, {-3.9295, -1.1639, 0.4227}, {2.0113, 1.395, -1.0461}, {2.348, 0.5644, 1.2941}, {3.6519, -0.2105, 1.1409}, {-2.7946, -1.0812, -1.3795}, {-0.4796, 0.0134, -2.1375}, {-1.7527, -2.7732, 0.1665}, {-1.2647, -1.4651, 1.2349}, {-2.7999, 1.182, -1.0277}, {-2.6951, 1.0796, 0.7172}, {0.6459, -1.8422, -0.0673}, {-0.2518, -2.1601, -1.5302}, {-0.4062, 0.9417, 0.7604}, {-0.6489, 1.9762, -0.6354}, {-3.831, -0.9729, 1.4968}, {-4.2016, -2.2166, 0.2914}, {-4.7552, -0.5538, 0.0422}, {1.6097, 0.0461, -2.3442}, {2.2691, 0.995, 2.3015}, {1.5051, -0.1213, 1.1902}, {4.5208, 0.4376, 1.2948}, {3.7371, -0.6645, 0.1493}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 7, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 8, "Direction" -> "Clockwise"|>}}], "SMILES" -> "CC1CCC(CC1)NC(=O)N(CCCl)N=O", "InChI" -> "InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)", "InChIKey" -> "FVLVBPDQNARYJU-UHFFFAOYSA-N"|>, 95466 -> <|"Name" -> "PCNU", "NCINumber" -> 95466, "CASNumber" -> "13909-02-9", "Molecule" -> Molecule[{"Cl", "O", "O", "O", "O", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 17}, "Single"], Bond[{2, 13}, "Double"], Bond[{3, 14}, "Double"], Bond[{4, 15}, "Double"], Bond[{5, 9}, "Double"], Bond[{6, 10}, "Single"], Bond[{6, 15}, "Single"], Bond[{6, 23}, "Single"], Bond[{7, 13}, "Single"], Bond[{7, 14}, "Single"], Bond[{7, 24}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 15}, "Single"], Bond[{8, 16}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 13}, "Single"], Bond[{10, 18}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 19}, "Single"], Bond[{11, 20}, "Single"], Bond[{12, 14}, "Single"], Bond[{12, 21}, "Single"], Bond[{12, 22}, "Single"], Bond[{16, 17}, "Single"], Bond[{16, 25}, "Single"], Bond[{16, 26}, "Single"], Bond[{17, 27}, "Single"], Bond[{17, 28}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{28, 3}, {{{2.0593, 1.2835, -2.8571}, {-1.5588, -1.9896, 0.3695}, {-3.789, 1.6861, -1.0284}, {2.4825, -1.4979, 1.8458}, {2.1633, -3.7499, 0.3254}, {0.5878, -0.4511, 1.6218}, {-2.6499, -0.1098, -0.2567}, {1.4485, -1.7227, -0.2129}, {2.2028, -2.8719, -0.5431}, {-0.6877, 0.1311, 1.21}, {-0.547, 1.5206, 0.596}, {-1.9255, 2.1407, 0.4159}, {-1.6388, -0.7661, 0.4073}, {-2.8547, 1.2429, -0.368}, {1.5475, -1.2415, 1.0796}, {1.2626, -0.8382, -1.3599}, {2.3981, 0.1707, -1.5096}, {-1.2125, 0.2633, 2.1683}, {-0.0388, 1.4906, -0.3699}, {0.06, 2.1628, 1.2455}, {-1.828, 3.0915, -0.1194}, {-2.3903, 2.3427, 1.3874}, {0.8495, -0.2603, 2.5835}, {-3.2922, -0.6962, -0.7741}, {1.178, -1.4493, -2.2692}, {0.3045, -0.3335, -1.2658}, {3.3508, -0.3274, -1.7137}, {2.5184, 0.7789, -0.608}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Clockwise"|>}}], "SMILES" -> "C1CC(=O)NC(=O)C1NC(=O)N(CCCl)N=O", "InChI" -> "InChI=1S/C8H11ClN4O4/c9-3-4-13(12-17)8(16)10-5-1-2-6(14)11-7(5)15/h5H,1-4H2,(H,10,16)(H,11,14,15)", "InChIKey" -> "KHWIRCOLWPNBJP-UHFFFAOYSA-N"|>, 95580 -> <|"Name" -> "hexamethylenebisacetamide", "NCINumber" -> 95580, "CASNumber" -> "3073-59-4", "Molecule" -> Molecule[{"O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 11}, "Double"], Bond[{2, 12}, "Double"], Bond[{3, 9}, "Single"], Bond[{3, 11}, "Single"], Bond[{3, 27}, "Single"], Bond[{4, 10}, "Single"], Bond[{4, 12}, "Single"], Bond[{4, 28}, "Single"], Bond[{5, 6}, "Single"], Bond[{5, 7}, "Single"], Bond[{5, 15}, "Single"], Bond[{5, 16}, "Single"], Bond[{6, 8}, "Single"], Bond[{6, 17}, "Single"], Bond[{6, 18}, "Single"], Bond[{7, 9}, "Single"], Bond[{7, 19}, 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-0.8799}, {-0.9814, 1.9526, 0.8799}, {3.2449, -0.8652, -0.8874}, {3.2449, -0.8652, 0.8874}, {-3.2449, 0.8652, -0.8874}, {-3.2449, 0.8652, 0.8874}, {2.7839, -3.5182, 0.}, {-2.7837, 3.5181, 0.}, {6.4123, -2.1489, -0.893}, {6.4123, -2.1489, 0.893}, {5.3932, -1.0118, 0.}, {-6.4124, 2.1491, -0.893}, {-6.4123, 2.1491, 0.8931}, {-5.3933, 1.0119, 0.}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "CC(=O)NCCCCCCNC(=O)C", "InChI" -> "InChI=1S/C10H20N2O2/c1-9(13)11-7-5-3-4-6-8-12-10(2)14/h3-8H2,1-2H3,(H,11,13)(H,12,14)", "InChIKey" -> "BNQSTAOJRULKNX-UHFFFAOYSA-N"|>, 95678 -> <|"Name" -> "3HP", "NCINumber" -> 95678, "CASNumber" -> "3814-79-7", "Molecule" -> Molecule[{"C", "C", "C", "C", "N", "C", "C", "N", "N", "C", "S", "N", "O", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Aromatic"], Bond[{1, 6}, "Aromatic"], Bond[{1, 14}, "Single"], Bond[{2, 3}, "Aromatic"], Bond[{2, 15}, "Single"], Bond[{3, 4}, "Aromatic"], Bond[{3, 13}, "Single"], Bond[{4, 5}, "Aromatic"], Bond[{4, 7}, "Single"], Bond[{5, 6}, "Aromatic"], Bond[{6, 16}, "Single"], Bond[{7, 8}, "Double"], Bond[{7, 17}, "Single"], Bond[{8, 9}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 18}, "Single"], Bond[{10, 11}, "Double"], Bond[{10, 12}, "Single"], Bond[{12, 19}, "Single"], Bond[{12, 20}, "Single"], Bond[{13, 21}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{21, 3}, {{{-1.0236, -3.3988, -0.0002}, {0.3664, -3.2998, -0.0003}, {0.9568, -2.0393, -0.0003}, {0.1247, -0.9202, -0.0001}, {-1.2322, -0.9961, 0.}, {-1.7722, -2.2318, -0.0001}, {0.7126, 0.4397, 0.}, {-0.0112, 1.5177, 0.0001}, {0.6956, 2.6888, 0.0002}, {0.0517, 3.8956, 0.0004}, {0.8674, 5.3396, 0.0004}, {-1.3001, 3.8294, 0.0005}, {2.317, -1.9185, -0.0004}, {-1.5154, -4.3661, -0.0003}, {0.963, -4.2067, -0.0005}, {-2.8587, -2.2617, 0.}, {1.8152, 0.4982, -0.0001}, {1.7102, 2.6825, 0.0001}, {-1.705, 2.8987, 0.0004}, {-1.8808, 4.6533, 0.0006}, {2.7187, -2.8046, -0.0005}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "DoubleBond", "StereoBond" -> {7, 8}, "Value" -> "Opposite", "Ligands" -> {4, 9}|>}}], "SMILES" -> "c1cc(c(nc1)/C=N/NC(=S)N)O", "InChI" -> "InChI=1S/C7H8N4OS/c8-7(13)11-10-4-5-6(12)2-1-3-9-5/h1-4,12H,(H3,8,11,13)/b10-4+", "InChIKey" -> "ISFBDLBZPVCEKD-ONNFQVAWSA-N"|>, 102627 -> <|"Name" -> "improsulfan", "NCINumber" -> 102627, "CASNumber" -> "13425-98-4", "Molecule" -> Molecule[{"S", "S", "O", "O", "O", "O", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 3}, "Single"], Bond[{1, 5}, "Double"], Bond[{1, 6}, "Double"], Bond[{1, 16}, "Single"], Bond[{2, 4}, "Single"], Bond[{2, 7}, "Double"], Bond[{2, 8}, "Double"], Bond[{2, 17}, "Single"], Bond[{3, 14}, "Single"], Bond[{4, 15}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 11}, "Single"], Bond[{9, 26}, "Single"], Bond[{10, 12}, "Single"], Bond[{10, 18}, "Single"], Bond[{10, 19}, "Single"], Bond[{11, 13}, 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4.2078, -1.3939}, {1.5282, 0.0976, 0.0457}, {1.0681, -0.6306, 1.5964}, {-0.4408, 1.4605, 0.0172}, {-0.9184, 0.7997, 1.5926}, {1.5175, -2.1467, -1.0369}, {0.9989, -2.897, 0.4609}, {-2.5795, 0.6075, -0.9832}, {-3.0556, -0.0517, 0.5704}, {-0.5517, -0.7957, -0.8685}, {3.0581, -2.2233, 1.605}, {3.5946, -1.2936, 0.1807}, {-3.0673, 2.1962, 1.5894}, {-2.4476, 2.9091, 0.0745}, {7.0259, -3.1497, -0.8738}, {5.5847, -3.333, -1.9181}, {5.7866, -1.8633, -0.9023}, {-5.6091, 3.4939, -2.0678}, {-5.6649, 5.1607, -1.4183}, {-4.0858, 4.3593, -1.6652}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "CS(=O)(=O)OCCCNCCCOS(=O)(=O)C", "InChI" -> "InChI=1S/C8H19NO6S2/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13/h9H,3-8H2,1-2H3", "InChIKey" -> "DBIGHPPNXATHOF-UHFFFAOYSA-N"|>, 102816 -> <|"Name" -> "azacitidine", "NCINumber" -> 102816, "CASNumber" -> "320-67-2", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 12}, "Single"], Bond[{1, 13}, "Single"], Bond[{2, 24}, "Single"], Bond[{3, 25}, "Single"], Bond[{4, 14}, "Single"], Bond[{4, 27}, "Single"], Bond[{5, 15}, "Double"], Bond[{6, 15}, "Aromatic"], Bond[{6, 16}, "Aromatic"], Bond[{7, 15}, "Aromatic"], Bond[{7, 17}, "Aromatic"], Bond[{8, 16}, "Aromatic"], Bond[{8, 17}, "Aromatic"], Bond[{9, 17}, "Single"], Bond[{9, 28}, "Single"], Bond[{9, 29}, "Single"], Bond[{10, 2}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 18}, "Single"], Bond[{11, 3}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 19}, "Single"], Bond[{12, 14}, "Single"], Bond[{12, 21}, "Single"], Bond[{13, 6}, "Single"], Bond[{13, 10}, "Single"], Bond[{13, 20}, "Single"], Bond[{14, 22}, "Single"], Bond[{14, 23}, "Single"], Bond[{16, 26}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{29, 3}, {{{-0.4319, -1.0962, -0.889}, {-0.8213, 0.0615, 2.5398}, {-2.1576, -2.049, 1.5499}, {-2.4549, -0.7082, -3.0234}, {2.3175, -0.9343, 2.0088}, {1.3351, 0.0386, 0.2062}, {3.4486, 0.7143, 0.9683}, {2.3883, 1.8783, -0.7495}, {4.4995, 2.4711, -0.0346}, {-0.9834, -0.01, 1.1321}, {-2.1782, -0.862, 0.7388}, {-1.8748, -1.1944, -0.7252}, {0.1362, -0.7497, 0.3898}, {-2.5509, -0.2132, -1.6909}, {2.363, -0.1008, 1.1062}, {1.3923, 1.0731, -0.6613}, {3.4261, 1.656, 0.0922}, {-1.105, 1.0085, 0.7452}, {-3.1386, -0.3674, 0.9093}, {0.3895, -1.6868, 0.9005}, {-2.1518, -2.2245, -0.9757}, {-3.6142, -0.1059, -1.4556}, {-2.0681, 0.7686, -1.6614}, {-0.9219, -0.8545, 2.8727}, {-2.8949, -2.6198, 1.2656}, {0.5194, 1.1963, -1.32}, {-2.8063, -0.0246, -3.6196}, {4.5909, 2.8701, -0.9591}, {5.3473, 2.0648, 0.34}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, "Direction" -> "Clockwise"|>}}], "SMILES" -> "c1nc(nc(=O)n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N", "InChI" -> "InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1", "InChIKey" -> "NMUSYJAQQFHJEW-KVTDHHQDSA-N"|>, 104801 -> <|"Name" -> "cytembena", "NCINumber" -> 104801, "CASNumber" -> "5711-40-0", "Molecule" -> Molecule[{"Br", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 13}, "Single"], Bond[{2, 9}, "Single"], Bond[{2, 15}, "Single"], Bond[{3, 12}, "Double"], Bond[{4, 16}, "Single"], Bond[{4, 25}, "Single"], Bond[{5, 16}, "Double"], Bond[{6, 7}, "Aromatic"], Bond[{6, 8}, "Aromatic"], Bond[{6, 12}, "Single"], Bond[{7, 10}, "Aromatic"], Bond[{7, 17}, "Single"], Bond[{8, 11}, "Aromatic"], Bond[{8, 18}, "Single"], Bond[{9, 10}, "Aromatic"], Bond[{9, 11}, "Aromatic"], Bond[{10, 19}, "Single"], Bond[{11, 20}, "Single"], Bond[{12, 13}, "Single"], Bond[{13, 14}, "Double"], Bond[{14, 16}, "Single"], Bond[{14, 21}, "Single"], Bond[{15, 22}, "Single"], Bond[{15, 23}, "Single"], Bond[{15, 24}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{25, 3}, {{{-0.6262, -3.1318, 2.4209}, {1.006, 3.5146, 1.09}, {-2.2143, -1.6605, -0.6442}, {-1.0024, -3.0517, -2.4028}, {1.0157, -4.0418, -2.3195}, {-0.6288, -0.2501, 0.4189}, {0.6699, -0.1161, 0.9306}, {-1.3838, 0.9001, 0.1425}, {0.4536, 2.2869, 0.8531}, {1.2027, 1.1547, 1.1611}, {-0.846, 2.1687, 0.3679}, {-1.2295, -1.5706, 0.089}, {-0.5919, -2.8171, 0.5783}, {-0.0837, -3.7074, -0.2851}, {1.3911, 4.1307, -0.1405}, {0.0345, -3.5923, -1.7466}, {1.2982, -0.9761, 1.143}, {-2.3936, 0.8158, -0.2557}, {2.2073, 1.2628, 1.5619}, {-1.4396, 3.0551, 0.163}, {0.4014, -4.6042, 0.0918}, {1.9331, 5.0498, 0.1002}, {0.5151, 4.4016, -0.7391}, {2.0621, 3.4828, -0.7166}, {-1.751, -2.7038, -1.8621}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "DoubleBond", "StereoBond" -> {13, 14}, "Value" -> "Opposite", "Ligands" -> {1, 16}|>}}], "SMILES" -> "COc1ccc(cc1)C(=O)/C(=C\\C(=O)O)/Br", "InChI" -> "InChI=1S/C11H9BrO4/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14/h2-6H,1H3,(H,13,14)/b9-6+", "InChIKey" -> "UPZFHUODAYGHDZ-RMKNXTFCSA-N"|>, 107392 -> <|"Name" -> "5HP", "NCINumber" -> 107392, "CASNumber" -> "19494-89-4", "Molecule" -> Molecule[{"C", "C", "C", "N", "C", "C", "O", "C", "N", "N", "C", "S", "N", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Aromatic"], Bond[{1, 6}, "Aromatic"], Bond[{1, 14}, "Single"], Bond[{2, 3}, "Aromatic"], Bond[{2, 15}, "Single"], Bond[{3, 4}, "Aromatic"], Bond[{3, 8}, "Single"], Bond[{4, 5}, "Aromatic"], Bond[{5, 6}, "Aromatic"], Bond[{5, 16}, "Single"], Bond[{6, 7}, "Single"], Bond[{7, 17}, "Single"], Bond[{8, 9}, "Double"], Bond[{8, 18}, "Single"], Bond[{9, 10}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 19}, "Single"], Bond[{11, 12}, "Double"], Bond[{11, 13}, "Single"], Bond[{13, 20}, "Single"], Bond[{13, 21}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{21, 3}, {{{-2.5108, -2.0075, 0.}, {-1.1195, -1.9067, 0.}, {-0.549, -0.6374, 0.}, {-1.2676, 0.5102, 0.0001}, {-2.6136, 0.3796, 0.0002}, {-3.2675, -0.8432, 0.0002}, {-4.6277, -0.8711, 0.0002}, {0.9268, -0.5142, -0.0001}, {1.5369, 0.6295, -0.0001}, {2.9026, 0.5616, -0.0001}, {3.66, 1.7009, -0.0002}, {5.3179, 1.6639, -0.0002}, {2.9621, 2.8602, -0.0001}, {-2.979, -2.9865, 0.}, {-0.5072, -2.8016, -0.0001}, {-3.1724, 1.3109, 0.0003}, {-4.9297, -1.7947, 0.0002}, {1.4923, -1.4631, -0.0001}, {3.3815, -0.3323, -0.0002}, {1.9503, 2.7798, -0.0001}, {3.4134, 3.7618, -0.0001}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "DoubleBond", "StereoBond" -> {8, 9}, "Value" -> "Opposite", "Ligands" -> {3, 10}|>}}], "SMILES" -> "c1cc(ncc1O)/C=N/NC(=S)N", "InChI" -> "InChI=1S/C7H8N4OS/c8-7(13)11-10-3-5-1-2-6(12)4-9-5/h1-4,12H,(H3,8,11,13)/b10-3+", "InChIKey" -> "LJHGXGDHNOZLFT-XCVCLJGOSA-N"|>, 109229 -> <|"Name" -> "asparaginase", "NCINumber" -> 109229, "CASNumber" -> "9015-68-3", "Molecule" -> Missing["NotAvailable"], "SMILES" -> Missing["NotAvailable"], "InChI" -> Missing["NotAvailable"], "InChIKey" -> Missing["NotAvailable"]|>, 109724 -> <|"Name" -> "ifosfamide", "NCINumber" -> 109724, "CASNumber" -> "3778-73-2", "Molecule" -> Molecule[{"Cl", "Cl", "P", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 13}, "Single"], Bond[{2, 14}, "Single"], Bond[{3, 4}, "Single"], Bond[{3, 5}, "Double"], Bond[{3, 6}, "Single"], Bond[{3, 7}, "Single"], Bond[{4, 10}, "Single"], Bond[{6, 8}, "Single"], Bond[{6, 11}, "Single"], Bond[{7, 12}, "Single"], Bond[{7, 23}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 15}, "Single"], Bond[{8, 16}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 17}, "Single"], Bond[{9, 18}, "Single"], Bond[{10, 19}, "Single"], Bond[{10, 20}, "Single"], Bond[{11, 13}, "Single"], Bond[{11, 21}, "Single"], Bond[{11, 22}, "Single"], Bond[{12, 14}, "Single"], Bond[{12, 24}, "Single"], Bond[{12, 25}, "Single"], Bond[{13, 26}, "Single"], Bond[{13, 27}, "Single"], Bond[{14, 28}, "Single"], Bond[{14, 29}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{29, 3}, {{{-4.1877, -1.2163, 0.9537}, {0.2124, -0.7312, -5.3436}, {0.1941, 0.6233, -0.1549}, {1.7988, 0.7454, -0.0501}, {-0.4506, 1.9457, -0.4206}, {-0.2573, -0.1083, 1.2532}, {0.0022, -0.524, -1.3073}, {0.3656, 0.4731, 2.4556}, {1.8877, 0.5538, 2.3318}, {2.2964, 1.3707, 1.1173}, {-1.7123, -0.219, 1.5101}, {0.2074, -0.1038, -2.6937}, {-2.5021, -0.9585, 0.4257}, {-0.0841, -1.2449, -3.6657}, {0.1339, -0.1404, 3.3348}, {-0.0327, 1.4794, 2.639}, {2.2927, -0.4621, 2.2446}, {2.3073, 1.0024, 3.2389}, {3.387, 1.4143, 1.0414}, {1.9203, 2.3978, 1.1744}, {-1.8578, -0.7606, 2.4542}, {-2.1407, 0.7831, 1.6424}, {0.6234, -1.2991, -1.1015}, {-0.4543, 0.7406, -2.9181}, {1.2403, 0.2416, -2.8186}, {-2.0725, -1.9439, 0.2229}, {-2.5493, -0.3847, -0.5031}, {-1.1279, -1.5667, -3.5951}, {0.5597, -2.1077, -3.4678}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 3, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "C1CN(P(=O)(OC1)NCCCl)CCCl", "InChI" -> "InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)", "InChIKey" -> "HOMGKSMUEGBAAB-UHFFFAOYSA-N"|>, 118742 -> <|"Name" -> "pentamethylmelamine", "NCINumber" -> 118742, "CASNumber" -> "16268-62-5", "Molecule" -> Molecule[{"N", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 7}, "Single"], Bond[{1, 10}, "Single"], Bond[{1, 11}, "Single"], Bond[{2, 8}, "Single"], Bond[{2, 12}, "Single"], Bond[{2, 13}, "Single"], Bond[{3, 7}, "Aromatic"], Bond[{3, 8}, "Aromatic"], Bond[{4, 8}, "Aromatic"], Bond[{4, 9}, "Aromatic"], Bond[{5, 7}, "Aromatic"], Bond[{5, 9}, "Aromatic"], Bond[{6, 9}, "Single"], Bond[{6, 14}, "Single"], Bond[{6, 27}, "Single"], Bond[{10, 15}, "Single"], Bond[{10, 16}, "Single"], Bond[{10, 17}, "Single"], Bond[{11, 18}, "Single"], Bond[{11, 19}, "Single"], Bond[{11, 20}, "Single"], Bond[{12, 21}, "Single"], Bond[{12, 22}, "Single"], Bond[{12, 23}, "Single"], Bond[{13, 24}, "Single"], Bond[{13, 25}, "Single"], Bond[{13, 26}, "Single"], Bond[{14, 28}, "Single"], Bond[{14, 29}, "Single"], Bond[{14, 30}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{30, 3}, {{{1.6297, -1.934, -0.8384}, {-2.4948, 0.2049, -0.1911}, {-0.4172, -0.856, -0.4883}, {-0.5082, 1.4389, -0.1008}, {1.5486, 0.3967, -0.5083}, {1.5072, 2.6595, -0.144}, {0.9031, -0.7589, -0.6034}, {-1.0987, 0.2598, -0.257}, {0.8057, 1.4621, -0.2572}, {1.1787, -3.0434, -0.0099}, {3.0685, -1.7526, -0.9446}, {-3.0742, 1.099, 0.7972}, {-3.0703, -1.1248, -0.2982}, {0.9568, 3.5959, 0.8078}, {0.1294, -3.2983, -0.1965}, {1.7614, -3.9446, -0.2317}, {1.3074, -2.8198, 1.0564}, {3.5489, -2.703, -1.2039}, {3.3233, -1.0483, -1.7455}, {3.5056, -1.404, -0.002}, {-2.8189, 2.1471, 0.6044}, {-4.1681, 1.0373, 0.7705}, {-2.7505, 0.832, 1.8102}, {-4.164, -1.0616, -0.3262}, {-2.7668, -1.6186, -1.2289}, {-2.7928, -1.7557, 0.5541}, {2.4793, 2.4091, -0.0055}, {1.6161, 4.4672, 0.8754}, {-0.0291, 3.9577, 0.4966}, {0.8836, 3.1565, 1.8088}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "CNc1nc(nc(n1)N(C)C)N(C)C", "InChI" -> "InChI=1S/C8H16N6/c1-9-6-10-7(13(2)3)12-8(11-6)14(4)5/h1-5H3,(H,9,10,11,12)", "InChIKey" -> "XIFVTSIIYVGRHJ-UHFFFAOYSA-N"|>, 118994 -> <|"Name" -> "inosine dialdehyde", "NCINumber" -> 118994, "CASNumber" -> "23590-99-0", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{2, 15}, "Single"], Bond[{2, 29}, "Single"], Bond[{3, 16}, "Double"], Bond[{4, 17}, "Double"], Bond[{5, 19}, "Double"], Bond[{6, 10}, "Single"], Bond[{6, 11}, "Aromatic"], Bond[{6, 14}, "Aromatic"], Bond[{7, 11}, "Aromatic"], Bond[{7, 18}, "Aromatic"], Bond[{7, 23}, "Single"], Bond[{8, 12}, "Aromatic"], Bond[{8, 14}, "Aromatic"], Bond[{9, 17}, "Aromatic"], Bond[{9, 18}, "Aromatic"], Bond[{10, 1}, "Single"], Bond[{10, 16}, "Single"], Bond[{10, 20}, "Single"], Bond[{11, 12}, "Aromatic"], Bond[{12, 17}, "Aromatic"], Bond[{13, 1}, "Single"], Bond[{13, 15}, "Single"], Bond[{13, 19}, "Single"], Bond[{13, 21}, "Single"], Bond[{14, 22}, "Single"], Bond[{15, 24}, "Single"], Bond[{15, 25}, "Single"], Bond[{16, 26}, "Single"], Bond[{18, 27}, "Single"], Bond[{19, 28}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{29, 3}, {{{0.0938, 1.5344, 0.1846}, {-1.3791, 0.8367, 2.5714}, {-0.8119, 2.4461, -2.2498}, {-0.6344, -4.7605, -1.3118}, {3.0863, 1.5205, 1.0248}, {0.6888, -0.4056, -1.0418}, {-1.6836, -0.8928, -0.7044}, {1.3843, -2.5039, -1.3555}, {-2.2738, -3.2125, -0.8368}, {0.75, 1.0439, -0.9882}, {-0.4039, -1.2049, -0.9492}, {0.0201, -2.4923, -1.152}, {0.7245, 1.2099, 1.4249}, {1.7573, -1.2413, -1.265}, {-0.2072, 1.6518, 2.5596}, {0.092, 1.6134, -2.2426}, {-0.9546, -3.5941, -1.1152}, {-2.5533, -1.959, -0.6475}, {2.0656, 1.9049, 1.5927}, {1.7958, 1.361, -1.0206}, {0.8758, 0.1274, 1.5012}, {2.7766, -0.8834, -1.356}, {-1.9994, 0.0309, -0.4099}, {0.2833, 1.5573, 3.5342}, {-0.5238, 2.6914, 2.42}, {0.5155, 1.2506, -3.1959}, {-3.5874, -1.6537, -0.4157}, {2.0653, 2.844, 2.1719}, {-1.9624, 1.1797, 3.2721}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "c1[nH]c2c(c(=O)n1)ncn2[C@@H](C=O)O[C@H](CO)C=O", "InChI" -> "InChI=1S/C10H10N4O5/c15-1-6(2-16)19-7(3-17)14-5-13-8-9(14)11-4-12-10(8)18/h1,3-7,16H,2H2,(H,11,12,18)/t6-,7+/m0/s1", "InChIKey" -> "RGWOFTGZWJGPHG-NKWVEPMBSA-N"|>, 119875 -> <|"Name" -> "cisplatin", "NCINumber" -> 119875, "CASNumber" -> "15663-27-1", "Molecule" -> Molecule[{"Cl", "Pt", "Cl", Atom["N", "UnpairedElectronCount" -> 3], Atom["N", "UnpairedElectronCount" -> 3]}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{5, 3}, {{{18.3483, -4.7358, -0.0276}, {19.6779, -4.7561, -0.053}, {19.6816, -3.6295, -0.7599}, {21.2799, -4.7678, -0.0916}, {19.6416, -6.0594, 0.7657}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "N.N.Cl[Pt]Cl", "InChI" -> "InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2", "InChIKey" -> "LXZZYRPGZAFOLE-UHFFFAOYSA-L"|>, 122819 -> <|"Name" -> "teniposide", "NCINumber" -> 122819, "CASNumber" -> "29767-20-2", "Molecule" -> Molecule[{"S", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 41}, "Aromatic"], Bond[{1, 44}, "Aromatic"], Bond[{3, 21}, "Single"], Bond[{3, 22}, "Single"], Bond[{4, 23}, "Single"], Bond[{4, 28}, "Single"], Bond[{5, 26}, "Single"], Bond[{5, 36}, "Single"], Bond[{6, 22}, "Double"], Bond[{7, 65}, "Single"], Bond[{8, 33}, "Single"], Bond[{8, 36}, "Single"], Bond[{9, 66}, "Single"], Bond[{10, 31}, "Single"], Bond[{10, 39}, "Single"], Bond[{11, 32}, "Single"], Bond[{11, 39}, "Single"], Bond[{12, 37}, "Single"], Bond[{12, 45}, "Single"], Bond[{13, 38}, "Single"], Bond[{13, 46}, "Single"], Bond[{14, 40}, "Single"], Bond[{14, 70}, "Single"], Bond[{15, 16}, "Single"], Bond[{15, 21}, "Single"], Bond[{15, 47}, "Single"], Bond[{16, 18}, "Single"], Bond[{16, 22}, "Single"], Bond[{16, 48}, "Single"], Bond[{17, 2}, "Single"], Bond[{17, 15}, "Single"], Bond[{17, 19}, "Single"], Bond[{17, 49}, "Single"], Bond[{18, 20}, "Single"], Bond[{18, 24}, "Single"], Bond[{18, 50}, "Single"], Bond[{19, 20}, "Aromatic"], Bond[{19, 29}, "Aromatic"], Bond[{20, 30}, "Aromatic"], Bond[{21, 51}, "Single"], Bond[{21, 52}, "Single"], Bond[{23, 2}, "Single"], Bond[{23, 25}, "Single"], Bond[{23, 53}, "Single"], Bond[{24, 34}, "Aromatic"], Bond[{24, 35}, "Aromatic"], Bond[{25, 7}, "Single"], Bond[{25, 27}, "Single"], Bond[{25, 54}, "Single"], Bond[{26, 27}, "Single"], Bond[{26, 55}, "Single"], Bond[{27, 9}, "Single"], Bond[{27, 56}, "Single"], Bond[{28, 26}, "Single"], Bond[{28, 33}, "Single"], Bond[{28, 57}, "Single"], Bond[{29, 31}, "Aromatic"], Bond[{29, 58}, "Single"], Bond[{30, 32}, "Aromatic"], Bond[{30, 59}, "Single"], Bond[{31, 32}, "Aromatic"], Bond[{33, 60}, "Single"], Bond[{33, 61}, "Single"], Bond[{34, 38}, "Aromatic"], Bond[{34, 62}, "Single"], Bond[{35, 37}, "Aromatic"], Bond[{35, 63}, "Single"], Bond[{36, 41}, "Single"], Bond[{36, 64}, "Single"], Bond[{37, 40}, "Aromatic"], Bond[{38, 40}, "Aromatic"], Bond[{39, 67}, "Single"], Bond[{39, 68}, "Single"], Bond[{41, 42}, "Aromatic"], Bond[{42, 43}, "Aromatic"], Bond[{42, 69}, "Single"], Bond[{43, 44}, "Aromatic"], Bond[{43, 71}, "Single"], Bond[{44, 72}, "Single"], Bond[{45, 73}, "Single"], Bond[{45, 74}, "Single"], Bond[{45, 75}, "Single"], Bond[{46, 76}, "Single"], Bond[{46, 77}, "Single"], Bond[{46, 78}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{78, 3}, {{{6.5562, 2.2754, -3.7607}, {0.0276, -0.8228, -1.174}, {-0.7299, 2.9371, 0.7723}, {1.6656, -0.7639, -2.7839}, {5.3117, -0.4028, -2.8125}, {-2.9313, 3.4447, 0.3947}, {2.3546, -1.0132, 0.8625}, {4.4285, 0.2722, -4.9533}, {4.8061, -1.7877, -0.3048}, {-2.7882, -5.1526, -0.3697}, {-4.9916, -4.2316, -0.0331}, {-2.9581, -0.0184, 5.5068}, {-6.1904, 2.9538, 3.5935}, {-4.9624, 1.7997, 5.8463}, {-0.8247, 0.6301, 0.6721}, {-2.1075, 1.1756, 0.0695}, {-0.5027, -0.7715, 0.1454}, {-3.3292, 0.3946, 0.5519}, {-1.7769, 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{4.092, 0.0804, -0.6157}, {2.9824, 0.827, -2.8993}, {-0.6546, -3.4621, -0.2841}, {-5.2193, -1.5626, 0.4198}, {2.3953, 0.1711, -5.2182}, {3.1835, -1.3867, -5.0056}, {-5.2729, 2.1411, 1.3342}, {-2.4185, -0.6467, 3.0117}, {5.7685, -1.2757, -4.6354}, {3.1276, -1.4611, 1.2664}, {5.6872, -1.5266, -0.6406}, {-4.5326, -5.8376, -1.2578}, {-4.3932, -6.1438, 0.4912}, {8.1559, -0.4611, -5.4961}, {-4.5154, 1.1637, 6.4349}, {9.6999, 1.6898, -5.427}, {8.5121, 3.6703, -4.1608}, {-1.2477, 0.157, 6.6227}, {-0.9792, 0.253, 4.8748}, {-1.7054, 1.638, 5.7647}, {-6.4862, 4.9565, 3.8934}, {-4.9944, 4.5686, 3.0213}, {-5.1145, 4.2931, 4.7942}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 15, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 17, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 23, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 25, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 26, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 27, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 28, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 36, "Direction" -> "Clockwise"|>}}], "SMILES" -> "COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)c8cccs8)O)O)OCO4", "InChI" -> "InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31?,32-/m0/s1", "InChIKey" -> "NRUKOCRGYNPUPR-PSZSYXFXSA-N"|>, 123127 -> <|"Name" -> "doxorubicin", "NCINumber" -> 123127, "CASNumber" -> "23214-92-8", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{2, 19}, "Single"], Bond[{2, 23}, "Single"], Bond[{3, 51}, "Single"], Bond[{4, 59}, "Single"], Bond[{5, 24}, "Single"], Bond[{5, 60}, "Single"], Bond[{6, 26}, "Single"], Bond[{6, 61}, "Single"], Bond[{7, 25}, "Double"], Bond[{8, 30}, "Single"], Bond[{8, 63}, "Single"], Bond[{9, 31}, "Double"], Bond[{10, 32}, "Double"], Bond[{11, 35}, "Single"], Bond[{11, 39}, "Single"], Bond[{12, 55}, "Single"], Bond[{12, 56}, "Single"], Bond[{13, 1}, "Single"], Bond[{13, 15}, "Single"], Bond[{13, 17}, "Single"], 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Bond[{31, 33}, "Single"], Bond[{32, 34}, "Single"], Bond[{33, 34}, "Aromatic"], Bond[{33, 35}, "Aromatic"], Bond[{34, 36}, "Aromatic"], Bond[{35, 37}, "Aromatic"], Bond[{36, 38}, "Aromatic"], Bond[{36, 62}, "Single"], Bond[{37, 38}, "Aromatic"], Bond[{37, 64}, "Single"], Bond[{38, 65}, "Single"], Bond[{39, 66}, "Single"], Bond[{39, 67}, "Single"], Bond[{39, 68}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{68, 3}, {{{1.7397, 0.062, -0.7382}, {3.6967, -0.8499, -1.5034}, {1.2037, 4.7655, 0.1878}, {6.8699, -1.8827, 0.1431}, {-0.2851, -1.5032, -0.3192}, {-3.3847, 3.0224, -0.87}, {1.5284, 3.5768, 2.667}, {-0.9699, 1.6573, 2.8003}, {-2.387, -2.876, -1.1613}, {-5.3497, 1.4816, -1.314}, {-4.5629, -4.4425, -0.7759}, {5.4619, 0.0897, 1.5839}, {1.0024, 0.9975, 0.0633}, {0.602, 3.4788, 0.4482}, {1.5563, 2.4155, -0.0919}, {-0.7054, 3.4196, -0.3341}, {-0.4678, 0.8806, -0.3373}, {-1.2797, 2.0261, -0.4635}, {3.1265, -0.1016, -0.4239}, {3.3102, -0.8758, 0.8822}, 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"Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 82, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "Cc1c(nc(nc1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H](C(c2cnc[nH]2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCC[S+](C)C)O", "InChI" -> "InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41?,42-,43-,53+,54-/m0/s1", "InChIKey" -> "OYVAGSVQBOHSSS-QRQYLRPSSA-O"|>, 125973 -> <|"Name" -> "paclitaxel", "NCINumber" -> 125973, "CASNumber" -> "33069-62-4", "Molecule" -> Molecule[{"O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "O", "C", "O", "C", "O", "O", "O", "C", "O", "C", "C", "C", "O", "O", "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "N", "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 4}, "Single"], Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{2, 65}, "Single"], Bond[{2, 66}, "Single"], Bond[{3, 8}, "Single"], Bond[{3, 18}, "Single"], Bond[{4, 3}, "Single"], Bond[{4, 5}, "Single"], Bond[{4, 63}, "Single"], Bond[{5, 6}, "Single"], Bond[{5, 67}, "Single"], Bond[{5, 68}, "Single"], Bond[{6, 7}, "Single"], Bond[{6, 21}, "Single"], Bond[{6, 69}, "Single"], Bond[{7, 16}, "Single"], Bond[{7, 8}, "Single"], Bond[{7, 22}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 64}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 23}, "Single"], Bond[{9, 70}, "Single"], Bond[{10, 15}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 26}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 71}, "Single"], Bond[{11, 72}, "Single"], Bond[{12, 13}, "Single"], Bond[{12, 27}, "Single"], Bond[{12, 73}, "Single"], Bond[{13, 14}, "Double"], Bond[{13, 30}, "Single"], Bond[{14, 15}, "Single"], Bond[{14, 17}, "Single"], Bond[{15, 31}, "Single"], Bond[{15, 32}, "Single"], Bond[{16, 17}, "Single"], Bond[{16, 33}, "Double"], Bond[{17, 34}, "Single"], Bond[{17, 74}, "Single"], Bond[{18, 19}, "Single"], Bond[{19, 20}, "Double"], Bond[{19, 37}, "Single"], Bond[{21, 75}, "Single"], Bond[{22, 76}, "Single"], Bond[{22, 77}, "Single"], Bond[{22, 78}, "Single"], Bond[{23, 24}, "Single"], Bond[{24, 25}, "Double"], Bond[{24, 38}, "Single"], Bond[{26, 79}, "Single"], Bond[{27, 28}, "Single"], Bond[{28, 44}, "Single"], Bond[{28, 29}, "Double"], Bond[{30, 80}, "Single"], Bond[{30, 81}, "Single"], Bond[{30, 82}, "Single"], Bond[{31, 83}, "Single"], Bond[{31, 84}, "Single"], Bond[{31, 85}, "Single"], Bond[{32, 86}, "Single"], Bond[{32, 87}, "Single"], Bond[{32, 88}, "Single"], Bond[{34, 35}, "Single"], Bond[{35, 36}, "Double"], Bond[{35, 46}, "Single"], Bond[{37, 89}, "Single"], Bond[{37, 90}, "Single"], Bond[{37, 91}, "Single"], Bond[{38, 43}, "Aromatic"], Bond[{38, 39}, "Aromatic"], Bond[{39, 40}, "Aromatic"], Bond[{39, 92}, "Single"], Bond[{40, 41}, "Aromatic"], Bond[{40, 93}, "Single"], Bond[{41, 42}, "Aromatic"], Bond[{41, 94}, "Single"], Bond[{42, 43}, "Aromatic"], Bond[{42, 95}, "Single"], Bond[{43, 96}, "Single"], Bond[{44, 47}, "Single"], Bond[{44, 45}, "Single"], Bond[{44, 97}, "Single"], Bond[{45, 98}, "Single"], Bond[{46, 99}, "Single"], Bond[{46, 100}, "Single"], Bond[{46, 101}, 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StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 3, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 4, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 6, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 7, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 8, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 9, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 17, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 44, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 47, "Direction" -> "Clockwise"|>}}], "SMILES" -> "CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C", "InChI" -> "InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1", "InChIKey" -> "RCINICONZNJXQF-MZXODVADSA-N"|>, 126771 -> <|"Name" -> "dichloroallyl lawsone", "NCINumber" -> 126771, "CASNumber" -> "36417-16-0", "Molecule" -> Molecule[{"C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "O", "Cl", "Cl", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Double"], Bond[{1, 3}, "Single"], Bond[{1, 7}, "Single"], Bond[{2, 4}, "Single"], Bond[{2, 12}, "Single"], Bond[{3, 5}, "Single"], Bond[{3, 10}, "Double"], Bond[{4, 11}, "Double"], Bond[{4, 6}, "Single"], Bond[{5, 6}, "Aromatic"], Bond[{5, 16}, "Aromatic"], Bond[{6, 15}, "Aromatic"], Bond[{7, 9}, "Single"], Bond[{7, 19}, "Single"], Bond[{7, 20}, "Single"], Bond[{8, 9}, "Double"], Bond[{8, 13}, "Single"], Bond[{8, 14}, "Single"], Bond[{9, 21}, "Single"], Bond[{12, 22}, "Single"], Bond[{15, 18}, "Aromatic"], Bond[{15, 23}, "Single"], Bond[{16, 17}, "Aromatic"], Bond[{16, 24}, "Single"], Bond[{17, 18}, "Aromatic"], Bond[{17, 25}, "Single"], Bond[{18, 26}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{26, 3}, {{{1.0078, -0.2399, 0.3167}, {1.0076, 1.1058, 0.3655}, {-0.2771, -0.9894, 0.202}, {-0.2698, 1.8888, 0.3255}, {-1.5432, -0.2407, 0.2278}, {-1.5405, 1.1468, 0.2884}, {2.2384, -1.1089, 0.4271}, {4.0243, -1.1677, -1.3922}, {2.8045, -1.4603, -0.9207}, {-0.2867, -2.2101, 0.0863}, {-0.2751, 3.1151, 0.3287}, {2.1679, 1.8591, 0.4539}, {5.1861, -0.2653, -0.4924}, {4.485, -1.6926, -2.9735}, {-2.7554, 1.8468, 0.3137}, {-2.7599, -0.9371, 0.1911}, {-3.9683, -0.2396, 0.219}, {-3.966, 1.1527, 0.2804}, {2.003, -2.0408, 0.957}, {2.978, -0.624, 1.0731}, {2.1361, -2.0443, -1.5542}, {2.9537, 1.3188, 0.2778}, {-2.7621, 2.9352, 0.3609}, {-2.7712, -2.0251, 0.1429}, {-4.9106, -0.7826, 0.1928}, {-4.9067, 1.6991, 0.3024}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "C1=CC=C2C(=C1)C(=O)C(=C(C2=O)O)CC=C(Cl)Cl", "InChI" -> "InChI=1S/C13H8Cl2O3/c14-10(15)6-5-9-11(16)7-3-1-2-4-8(7)12(17)13(9)18/h1-4,6,18H,5H2", "InChIKey" -> "LKEVYYRGUCTKBS-UHFFFAOYSA-N"|>, 126849 -> <|"Name" -> "3-deazauridine", "NCINumber" -> 126849, "CASNumber" -> "39935-49-4", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 10}, "Single"], Bond[{1, 11}, "Single"], Bond[{2, 8}, "Single"], Bond[{2, 24}, "Single"], Bond[{3, 9}, "Single"], Bond[{3, 25}, "Single"], Bond[{4, 12}, "Single"], Bond[{4, 30}, "Single"], Bond[{5, 13}, "Double"], Bond[{6, 17}, "Double"], Bond[{7, 10}, "Single"], Bond[{7, 13}, "Single"], Bond[{7, 14}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 18}, "Single"], Bond[{9, 11}, "Single"], Bond[{9, 19}, "Single"], Bond[{10, 8}, "Single"], Bond[{10, 20}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 21}, "Single"], Bond[{12, 22}, "Single"], Bond[{12, 23}, "Single"], Bond[{13, 15}, "Single"], Bond[{14, 16}, "Double"], Bond[{14, 26}, "Single"], Bond[{15, 17}, "Single"], Bond[{15, 27}, "Single"], Bond[{15, 28}, "Single"], Bond[{16, 17}, "Single"], Bond[{16, 29}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{30, 3}, {{{-0.5453, -0.9328, -0.9555}, {-0.7305, 0.0162, 2.559}, {-2.1811, -1.9944, 1.5452}, {-2.6986, -0.5402, -2.9568}, {2.3611, -1.1495, 1.7727}, {4.5677, 2.4806, -0.2998}, {1.3241, 0.0881, 0.1244}, {-0.9659, 0.0286, 1.1576}, {-2.1988, -0.7762, 0.7804}, {0.0952, -0.6871, 0.3114}, {-1.9722, -1.0618, -0.709}, {-2.7194, -0.0727, -1.6098}, {2.4013, -0.2406, 0.9401}, {1.3465, 1.1462, -0.7615}, {3.6788, 0.5301, 0.7511}, {2.3933, 1.9521, -0.9324}, {3.617, 1.7135, -0.1577}, {-1.0869, 1.0696, 0.835}, {-3.1364, -0.2626, 1.0114}, {0.3417, -1.664, 0.7453}, {-2.2454, -2.0906, -0.9698}, {-3.7683, 0.0121, -1.3093}, {-2.2499, 0.9153, -1.5895}, {-0.8334, -0.9175, 2.8365}, {-2.9462, -2.5316, 1.2697}, {0.4398, 1.3175, -1.3388}, {4.427, -0.162, 0.3494}, {3.9996, 0.8832, 1.7374}, {2.3908, 2.7862, -1.6219}, {-3.1059, 0.1442, -3.515}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 8, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 9, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Clockwise"|>}}], "SMILES" -> "C1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)O)O", "InChI" -> "InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-2,6,8-10,12,15-16H,3-4H2", "InChIKey" -> "WIRVQQCUKDPURA-UHFFFAOYSA-N"|>, 127716 -> <|"Name" -> "decitabine", "NCINumber" -> 127716, "CASNumber" -> "2353-33-5", "Molecule" -> Molecule[{"O", "C", "N", "C", "N", "C", "N", "C", "H", "O", "C", "H", "C", "H", "O", "C", "C", "O", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Double"], Bond[{2, 3}, "Aromatic"], Bond[{2, 7}, "Aromatic"], Bond[{3, 4}, "Aromatic"], Bond[{4, 5}, "Aromatic"], Bond[{4, 19}, "Single"], Bond[{5, 6}, "Aromatic"], Bond[{6, 7}, "Aromatic"], Bond[{6, 22}, "Single"], Bond[{7, 8}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 10}, "Single"], Bond[{8, 16}, "Single"], Bond[{10, 11}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 13}, "Single"], Bond[{11, 17}, "Single"], Bond[{13, 14}, "Single"], Bond[{13, 15}, "Single"], Bond[{13, 16}, "Single"], Bond[{15, 27}, "Single"], Bond[{16, 23}, "Single"], Bond[{16, 24}, "Single"], Bond[{17, 18}, "Single"], Bond[{17, 25}, "Single"], Bond[{17, 26}, "Single"], Bond[{18, 28}, "Single"], Bond[{19, 20}, "Single"], Bond[{19, 21}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{28, 3}, {{{0.6063, 0.3454, -1.6425}, {1.5306, 0.3537, -0.8331}, {2.8223, 0.4278, -1.2679}, {3.7854, 0.356, -0.4183}, {3.6009, 0.2417, 0.9177}, {2.387, 0.2103, 1.3313}, {1.3066, 0.3051, 0.5198}, {-0.0296, 0.232, 1.0745}, {0.0521, 0.2622, 2.1681}, {-0.6074, -1.0443, 0.756}, {-1.9809, -0.8094, 0.4181}, {-2.5761, -0.8655, 1.3396}, {-2.0527, 0.603, -0.1504}, {-1.8087, 0.6263, -1.217}, {-3.3335, 1.191, 0.0274}, {-1.0007, 1.332, 0.6514}, {-2.5022, -1.8549, -0.5623}, {-3.8621, -1.5793, -0.8935}, {5.066, 0.4243, -0.8519}, {5.7092, 0.7717, -0.1538}, {5.1539, 0.8501, -1.7651}, {2.1737, 0.1129, 2.4069}, {-1.4488, 1.7943, 1.5403}, {-0.5317, 2.1477, 0.0915}, {-1.9056, -1.8631, -1.4811}, {-2.4386, -2.8545, -0.1194}, {-3.9695, 0.5684, -0.3831}, {-4.1459, -2.285, -1.503}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 8, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, "Direction" -> "Clockwise"|>}}], "SMILES" -> "c1nc(nc(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)N", "InChI" -> "InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1", "InChIKey" -> "XAUDJQYHKZQPEU-KVQBGUIXSA-N"|>, 127755 -> <|"Name" -> "triazinate", "NCINumber" -> 127755, "CASNumber" -> "31368-48-6", "Molecule" -> Molecule[{"Cl", "Cl", "S", "F", "O", "O", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 24}, "Single"], Bond[{2, 28}, "Single"], Bond[{3, 4}, "Single"], Bond[{3, 5}, "Double"], Bond[{3, 6}, "Double"], Bond[{3, 30}, "Single"], Bond[{7, 12}, "Single"], Bond[{7, 15}, "Single"], Bond[{7, 21}, "Single"], Bond[{8, 12}, "Single"], Bond[{8, 27}, "Double"], Bond[{9, 21}, "Double"], Bond[{9, 27}, "Single"], Bond[{10, 21}, "Single"], Bond[{10, 51}, "Single"], Bond[{10, 52}, "Single"], Bond[{11, 27}, "Single"], Bond[{11, 55}, "Single"], Bond[{11, 56}, "Single"], Bond[{12, 18}, "Single"], Bond[{12, 19}, "Single"], Bond[{13, 14}, "Single"], Bond[{13, 16}, "Single"], Bond[{13, 33}, "Single"], Bond[{13, 34}, "Single"], Bond[{14, 17}, "Single"], Bond[{14, 35}, "Single"], Bond[{14, 36}, "Single"], Bond[{15, 22}, "Aromatic"], Bond[{15, 23}, "Aromatic"], Bond[{16, 20}, "Single"], Bond[{16, 37}, "Single"], Bond[{16, 38}, "Single"], Bond[{17, 24}, "Aromatic"], Bond[{17, 25}, "Aromatic"], Bond[{18, 39}, "Single"], Bond[{18, 40}, "Single"], Bond[{18, 41}, "Single"], Bond[{19, 42}, "Single"], Bond[{19, 43}, "Single"], Bond[{19, 44}, "Single"], Bond[{20, 26}, 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-2.7884}, {-0.633, -5.6373, -2.1304}, {1.5872, 3.5569, 1.5321}, {-2.8296, -4.5964, 0.5402}, {0.0394, -2.8837, -0.5983}, {-2.1445, -1.9086, -0.8179}, {0.6206, -1.6189, -0.7463}, {-1.5699, -0.6428, -0.9633}, {2.261, 4.9184, 1.5474}, {-3.427, -6.6, -0.3352}, {2.5379, 5.5576, 2.7759}, {2.6329, 5.5793, 0.3623}, {3.5144, 7.4317, 1.6275}, {3.1616, 6.8076, 2.8206}, {3.257, 6.8286, 0.3979}, {-0.2934, 1.6503, 0.8502}, {1.2972, 0.9022, 0.9123}, {-0.2971, 1.5412, -1.6362}, {1.3164, 0.8858, -1.6603}, {2.2536, 2.813, -0.3924}, {0.6592, 3.5789, -0.429}, {-3.7813, -4.1942, -2.4632}, {-2.936, -5.2162, -3.6279}, {-2.2515, -3.6547, -3.1784}, {-0.7083, -6.3979, -2.9174}, {-0.0438, -6.0729, -1.3149}, {-0.0676, -4.8009, -2.5525}, {2.219, 2.8639, 2.1027}, {0.6284, 3.6482, 2.0585}, {0.6774, -3.7469, -0.4234}, {-3.2292, -2.0027, -0.8328}, {-2.2236, 0.2181, -1.0909}, {2.4474, 5.136, -0.6135}, {-3.4243, -4.0885, 2.3467}, {-2.0357, -3.2967, 1.8307}, {3.365, 7.2796, 3.7786}, {3.5383, 7.3205, -0.5318}, {-4.9127, -7.6296, 0.456}, {-4.2756, -8.2556, -0.9936}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "CC1(N=C(N=C(N1c2ccc(c(c2)Cl)CCCCc3ccc(cc3Cl)S(=O)(=O)F)N)N)C", "InChI" -> "InChI=1S/C21H24Cl2FN5O2S/c1-21(2)28-19(25)27-20(26)29(21)15-9-7-13(17(22)11-15)5-3-4-6-14-8-10-16(12-18(14)23)32(24,30)31/h7-12H,3-6H2,1-2H3,(H4,25,26,27,28)", "InChIKey" -> "MQTIONOODXSMIB-UHFFFAOYSA-N"|>, 129943 -> <|"Name" -> "razoxane", "NCINumber" -> 129943, "CASNumber" -> "21416-87-5", "Molecule" -> Molecule[{"O", "O", "O", "O", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 16}, "Double"], Bond[{2, 17}, "Double"], Bond[{3, 18}, "Double"], Bond[{4, 19}, "Double"], Bond[{5, 9}, "Single"], Bond[{5, 11}, "Single"], Bond[{5, 12}, "Single"], Bond[{6, 10}, "Single"], Bond[{6, 14}, "Single"], Bond[{6, 15}, "Single"], Bond[{7, 16}, "Single"], Bond[{7, 17}, "Single"], Bond[{7, 34}, "Single"], Bond[{8, 18}, "Single"], Bond[{8, 19}, "Single"], Bond[{8, 35}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 13}, "Single"], Bond[{9, 20}, "Single"], Bond[{10, 21}, "Single"], Bond[{10, 22}, "Single"], Bond[{11, 16}, "Single"], Bond[{11, 23}, "Single"], Bond[{11, 24}, "Single"], Bond[{12, 17}, "Single"], Bond[{12, 25}, "Single"], Bond[{12, 26}, "Single"], Bond[{13, 27}, "Single"], Bond[{13, 28}, "Single"], Bond[{13, 29}, "Single"], Bond[{14, 18}, "Single"], Bond[{14, 30}, "Single"], Bond[{14, 31}, "Single"], Bond[{15, 19}, "Single"], Bond[{15, 32}, "Single"], Bond[{15, 33}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{35, 3}, {{{-3.625, -3.1867, 0.4379}, {-5.3387, 0.9548, 0.8295}, {4.8546, 1.4645, 2.1487}, {4.609, -0.1037, -2.0445}, {-1.9091, -0.0256, 0.2502}, {1.8984, 0.4948, 0.2746}, {-4.3579, -1.0829, 0.8398}, {4.5954, 0.9267, -0.031}, {-0.633, 0.5736, -0.2212}, {0.5574, -0.0571, 0.5784}, {-2.1743, -1.3819, -0.2688}, {-3.0717, 0.8458, -0.018}, {-0.4473, 0.5282, 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"dianhydrogalactitol", "NCINumber" -> 132313, "CASNumber" -> "23261-20-3", "Molecule" -> Molecule[{"C", "C", "O", "C", "O", "C", "O", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 3}, "Single"], Bond[{1, 2}, "Single"], Bond[{1, 11}, "Single"], Bond[{1, 12}, "Single"], Bond[{2, 3}, "Single"], Bond[{2, 4}, "Single"], Bond[{2, 13}, "Single"], Bond[{4, 5}, "Single"], Bond[{4, 6}, "Single"], Bond[{4, 14}, "Single"], Bond[{5, 15}, "Single"], Bond[{6, 7}, "Single"], Bond[{6, 8}, "Single"], Bond[{6, 16}, "Single"], Bond[{7, 17}, "Single"], Bond[{8, 10}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 18}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 19}, "Single"], Bond[{9, 20}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{20, 3}, {{{-2.8792, 0.3706, 1.4772}, {-1.4013, 0.1149, 1.3237}, {-1.9159, 1.4344, 1.5611}, {-0.769, -0.0888, -0.0304}, {-1.3325, 0.8381, -0.9699}, {0.7689, 0.0887, 0.0304}, {1.3325, -0.8382, 0.9699}, {1.4013, -0.115, -1.3237}, {2.8792, -0.3705, -1.4772}, {1.916, -1.4344, -1.5611}, {-3.512, 0.3292, 0.599}, {-3.3608, 0.0611, 2.3964}, {-0.893, -0.3993, 2.1293}, {-1.009, -1.1005, -0.3767}, {-1.508, 1.6561, -0.4647}, {1.009, 1.1004, 0.3767}, {1.5081, -1.6562, 0.4647}, {0.8929, 0.3991, -2.1293}, {3.5121, -0.3289, -0.599}, {3.3607, -0.0609, -2.3964}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 2, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 4, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 6, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 8, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "C1[C@@H](O1)[C@@H]([C@@H]([C@@H]2CO2)O)O", "InChI" -> "InChI=1S/C6H10O4/c7-5(3-1-9-3)6(8)4-2-10-4/h3-8H,1-2H2/t3-,4+,5+,6-", "InChIKey" -> "AAFJXZWCNVJTMK-GUCUJZIJSA-N"|>, 132319 -> <|"Name" -> "indicine N-oxide", "NCINumber" -> 132319, "CASNumber" -> "41708-76-3", "Molecule" -> Molecule[{Atom["O", "FormalCharge" -> -1], "O", "O", "O", "O", "O", Atom["N", "FormalCharge" -> 1], "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 7}, "Single"], Bond[{2, 34}, "Single"], Bond[{3, 15}, "Single"], Bond[{3, 18}, "Single"], Bond[{4, 46}, "Single"], Bond[{5, 47}, "Single"], Bond[{6, 18}, "Double"], Bond[{7, 8}, "Single"], Bond[{7, 10}, "Single"], Bond[{7, 12}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 13}, "Single"], Bond[{8, 23}, "Single"], Bond[{9, 2}, "Single"], Bond[{9, 11}, "Single"], Bond[{9, 24}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 25}, "Single"], Bond[{10, 26}, "Single"], Bond[{11, 27}, "Single"], Bond[{11, 28}, "Single"], Bond[{12, 14}, "Single"], Bond[{12, 29}, "Single"], Bond[{12, 30}, "Single"], Bond[{13, 14}, "Double"], Bond[{13, 15}, "Single"], Bond[{14, 31}, "Single"], Bond[{15, 32}, "Single"], Bond[{15, 33}, "Single"], Bond[{16, 4}, "Single"], Bond[{16, 17}, "Single"], Bond[{16, 18}, "Single"], Bond[{16, 19}, "Single"], Bond[{17, 20}, "Single"], Bond[{17, 21}, "Single"], Bond[{17, 35}, "Single"], Bond[{19, 5}, "Single"], Bond[{19, 22}, "Single"], Bond[{19, 36}, "Single"], Bond[{20, 37}, "Single"], Bond[{20, 38}, "Single"], Bond[{20, 39}, "Single"], Bond[{21, 40}, "Single"], Bond[{21, 41}, "Single"], Bond[{21, 42}, "Single"], Bond[{22, 43}, "Single"], Bond[{22, 44}, "Single"], Bond[{22, 45}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{47, 3}, {{{2.7958, 1.7872, 0.2936}, {0.3235, 1.7327, 0.9457}, {-0.0214, -1.3889, -0.3517}, {-3.4462, -0.3475, 0.2028}, {-4.0992, -1.5665, -2.0446}, {-1.3435, -1.1768, 1.496}, {3.0723, 0.9887, 1.416}, {1.9131, 0.0674, 1.7516}, {0.8394, 1.0815, 2.1023}, {3.1398, 1.8921, 2.5882}, {1.6491, 2.0887, 2.9633}, {4.1645, 0.0329, 1.0414}, {2.076, -1.0642, 0.7883}, {3.3846, -1.1344, 0.4574}, {0.9898, -2.0164, 0.4434}, {-2.2979, -0.6132, -0.685}, {-1.9933, 0.7438, -1.382}, {-1.1775, -1.0743, 0.2823}, {-2.7865, -1.8271, -1.5198}, {-0.9157, 0.7301, -2.4688}, {-3.2414, 1.4423, -1.949}, {-1.9267, -2.3212, -2.6709}, {2.1867, -0.392, 2.7206}, {0.0048, 0.6595, 2.6667}, {3.6888, 1.3653, 3.3752}, {3.6543, 2.814, 2.304}, {1.337, 3.1213, 2.777}, {1.5208, 1.8799, 4.0313}, {4.7001, -0.2498, 1.9524}, {4.8201, 0.5269, 0.3201}, {3.8351, -1.88, -0.181}, {1.3915, -2.8352, -0.1647}, {0.5853, -2.4843, 1.3483}, {1.1304, 1.956, 0.4068}, {-1.6283, 1.4154, -0.5951}, {-2.9209, -2.673, -0.8317}, {-0.0267, 0.1678, -2.1811}, {-1.2932, 0.3317, -3.4137}, {-0.5876, 1.7554, -2.6781}, {-4.0041, 1.5995, -1.1798}, {-3.6878, 0.8722, -2.7686}, {-2.9797, 2.432, -2.3416}, {-2.3189, -3.2808, -3.0298}, {-0.8851, -2.4809, -2.3875}, {-1.9767, -1.6548, -3.5345}, {-3.077, 0.0846, 0.9997}, {-4.5675, -1.1075, -1.3153}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 7, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 8, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 9, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 19, "Direction" -> "Clockwise"|>}}], "SMILES" -> "C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)O)[O-])O)O", "InChI" -> "InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+,16?/m0/s1", "InChIKey" -> "DNAWGBOKUFFVMB-ANYFDBNWSA-N"|>, 133100 -> <|"Name" -> "rifamycin SV", "NCINumber" -> 133100, "CASNumber" -> "15105-92-7", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 16}, "Single"], Bond[{1, 28}, "Single"], Bond[{2, 15}, "Single"], Bond[{2, 68}, "Single"], Bond[{3, 19}, "Single"], Bond[{3, 73}, "Single"], Bond[{4, 21}, "Single"], Bond[{4, 32}, "Single"], Bond[{5, 29}, "Single"], Bond[{5, 31}, "Single"], Bond[{6, 31}, "Single"], Bond[{6, 36}, "Single"], Bond[{7, 28}, "Double"], Bond[{8, 35}, "Double"], Bond[{9, 42}, "Single"], Bond[{9, 95}, "Single"], Bond[{10, 43}, "Single"], Bond[{10, 96}, "Single"], Bond[{11, 44}, "Single"], Bond[{11, 97}, "Single"], Bond[{12, 49}, "Double"], Bond[{13, 46}, "Single"], Bond[{13, 49}, "Single"], Bond[{13, 91}, "Single"], Bond[{14, 15}, "Single"], Bond[{14, 20}, "Single"], Bond[{14, 51}, "Single"], Bond[{15, 17}, "Single"], Bond[{15, 52}, "Single"], Bond[{16, 14}, "Single"], Bond[{16, 53}, "Single"], Bond[{17, 19}, "Single"], Bond[{17, 23}, "Single"], Bond[{17, 54}, "Single"], Bond[{18, 16}, "Single"], Bond[{18, 24}, "Single"], Bond[{18, 55}, "Single"], Bond[{19, 22}, "Single"], Bond[{19, 56}, "Single"], Bond[{20, 57}, "Single"], Bond[{20, 58}, "Single"], Bond[{20, 59}, "Single"], Bond[{21, 18}, "Single"], Bond[{21, 26}, "Single"], Bond[{21, 60}, "Single"], Bond[{22, 25}, "Single"], Bond[{22, 27}, "Single"], Bond[{22, 61}, "Single"], Bond[{23, 62}, "Single"], Bond[{23, 63}, "Single"], Bond[{23, 64}, "Single"], Bond[{24, 65}, "Single"], Bond[{24, 66}, "Single"], Bond[{24, 67}, "Single"], Bond[{25, 69}, "Single"], Bond[{25, 70}, "Single"], Bond[{25, 71}, "Single"], Bond[{26, 29}, "Double"], Bond[{26, 72}, "Single"], Bond[{27, 30}, "Double"], Bond[{27, 74}, "Single"], Bond[{28, 33}, "Single"], Bond[{29, 75}, "Single"], Bond[{30, 39}, "Single"], Bond[{30, 76}, "Single"], Bond[{31, 35}, "Single"], Bond[{31, 38}, "Single"], Bond[{32, 77}, "Single"], Bond[{32, 78}, "Single"], Bond[{32, 79}, "Single"], Bond[{33, 80}, "Single"], Bond[{33, 81}, "Single"], Bond[{33, 82}, "Single"], Bond[{34, 35}, "Single"], Bond[{34, 36}, "Aromatic"], Bond[{34, 37}, "Aromatic"], Bond[{36, 40}, "Aromatic"], Bond[{37, 41}, "Aromatic"], Bond[{37, 43}, "Aromatic"], Bond[{38, 83}, "Single"], Bond[{38, 84}, "Single"], Bond[{38, 85}, "Single"], Bond[{39, 45}, "Double"], Bond[{39, 86}, "Single"], Bond[{40, 42}, "Aromatic"], Bond[{40, 47}, "Single"], Bond[{41, 42}, "Aromatic"], Bond[{41, 44}, "Aromatic"], Bond[{43, 48}, "Aromatic"], Bond[{44, 46}, "Aromatic"], Bond[{45, 49}, "Single"], Bond[{45, 50}, "Single"], Bond[{46, 48}, "Aromatic"], Bond[{47, 87}, "Single"], Bond[{47, 88}, "Single"], Bond[{47, 89}, "Single"], Bond[{48, 90}, "Single"], Bond[{50, 92}, "Single"], Bond[{50, 93}, "Single"], Bond[{50, 94}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{97, 3}, {{{-1.0068, 1.4164, 1.8674}, {-2.7807, -0.3018, 2.43}, {-4.562, -2.6932, 3.5498}, {2.8506, 1.767, 2.5813}, {4.4858, 4.1438, -0.5055}, {2.7665, 4.6579, -2.1502}, {-2.1649, 3.2497, 2.4236}, {5.0507, 1.9895, -2.6322}, {-1.3322, 2.4808, -3.3847}, {4.1732, -0.2012, -3.4806}, {-1.3178, -0.0548, -3.5068}, {-2.0741, -2.462, -4.3916}, {0.159, -2.5271, -3.812}, {-0.4498, -0.9867, 1.8939}, {-1.7898, -1.2915, 2.6855}, {0.1007, 0.4761, 2.0708}, {-2.3998, -2.7077, 2.3959}, {1.1514, 1.0098, 1.0223}, {-3.9607, -2.7256, 2.2547}, {0.5988, -2.028, 2.317}, {1.8924, 2.2476, 1.633}, {-4.4813, -3.9401, 1.4218}, {-1.9646, -3.7147, 3.4821}, {2.1531, 0.0059, 0.4471}, {-5.9823, -4.1766, 1.6062}, {2.5482, 3.0951, 0.5608}, {-4.1838, -3.6642, -0.0407}, {-1.4935, 2.2867, 2.7821}, {3.8531, 3.3782, 0.4329}, {-3.1465, -4.2011, -0.7014}, {4.0867, 4.1358, -1.8804}, {3.0327, 2.6333, 3.6941}, {-1.1617, 2.0426, 4.2194}, {2.7453, 2.4345, -2.9011}, {4.1012, 2.7441, -2.4989}, {2.0456, 3.615, -2.6915}, {2.1467, 1.2151, -3.283}, {5.0816, 5.0202, -2.6305}, {-2.7028, -3.6536, -1.9661}, {0.6852, 3.7022, -2.9146}, {0.7272, 1.2353, -3.3885}, {0.0406, 2.496, -3.2322}, {2.8176, -0.0183, -3.5033}, {0.0519, -0.0153, -3.5865}, {-1.4432, -3.7145, -2.4457}, {0.735, -1.2299, -3.7542}, {-0.0393, 5.0026, -2.7299}, {2.124, -1.2007, -3.7511}, {-1.1752, -2.8229, -3.6393}, {-0.2969, -4.4353, -1.7968}, {-0.6758, -1.1072, 0.8256}, {-1.5741, -1.214, 3.7574}, {0.5086, 0.5705, 3.0818}, {-1.9707, -3.0423, 1.4471}, {0.5726, 1.3755, 0.16}, {-4.3122, -1.8286, 1.7312}, {0.661, -2.0953, 3.4087}, {0.3484, -3.0146, 1.9157}, {1.6059, -1.8221, 1.9707}, {1.1615, 2.8883, 2.1412}, {-3.9747, -4.8568, 1.7453}, {-2.4028, -4.7023, 3.311}, {-2.2713, -3.3813, 4.4797}, {-0.8832, -3.856, 3.5102}, {2.7731, 0.4738, -0.324}, {2.8413, -0.3752, 1.2064}, {1.6428, -0.8308, -0.0395}, {-2.6594, 0.0279, 1.5183}, {-6.563, -3.2766, 1.3758}, {-6.2081, -4.4705, 2.6369}, {-6.3349, -4.9828, 0.9528}, {1.8296, 3.5428, -0.1136}, {-4.3975, -1.7948, 3.8929}, {-4.7708, -2.8718, -0.5049}, {4.5876, 3.0409, 1.1588}, {-2.5409, -4.9533, -0.2067}, {3.8709, 2.2558, 4.2859}, {3.2592, 3.6544, 3.3755}, {2.1391, 2.6263, 4.3226}, {-1.3227, 0.9983, 4.4884}, {-0.1364, 2.3489, 4.4262}, {-1.8348, 2.6413, 4.8415}, {6.1109, 4.6736, -2.4858}, {5.0292, 6.0511, -2.2616}, {4.8692, 5.0469, -3.705}, {-3.4366, -3.0401, -2.4933}, {-0.701, 5.1967, -3.5807}, {-0.6269, 4.9804, -1.8072}, {0.6481, 5.8533, -2.6753}, {2.7003, -2.1117, -3.8965}, {0.8136, -3.2668, -3.6073}, {0.2147, -5.0714, -2.5267}, {0.4228, -3.7205, -1.3825}, {-0.598, -5.0924, -0.9782}, {-1.7081, 3.3528, -3.1744}, {4.6504, 0.606, -3.1979}, {-1.6522, 0.86, -3.5792}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 14, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 15, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 17, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 19, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 21, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 22, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 31, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {26, 29}, "Value" -> "Opposite", "Ligands" -> {21, 5}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {27, 30}, "Value" -> "Opposite", "Ligands" -> {22, 39}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {39, 45}, "Value" -> "Opposite", "Ligands" -> {30, 49}|>}}], "SMILES" -> "Cc1c(c2c3c(cc(c2O)NC(=O)C(=CC=CC(C(C(C(C(C(C(C(C=COC4(C(=O)c3c1O4)C)OC)C)OC(=O)C)C)O)C)O)C)C)O)O", "InChI" -> "InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)", "InChIKey" -> "HJYYPODYNSCCOU-UHFFFAOYSA-N"|>, 135758 -> <|"Name" -> "piperazinedione", "NCINumber" -> 135758, "CASNumber" -> "64474-15-3", "Molecule" -> Molecule[{"Cl", "Cl", "O", "O", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 19}, "Single"], Bond[{2, 20}, "Single"], Bond[{3, 17}, "Double"], Bond[{4, 18}, "Double"], Bond[{5, 9}, "Single"], Bond[{5, 21}, "Single"], Bond[{5, 35}, "Single"], Bond[{6, 10}, "Single"], Bond[{6, 22}, "Single"], Bond[{6, 36}, "Single"], Bond[{7, 11}, "Single"], Bond[{7, 18}, "Single"], Bond[{7, 37}, "Single"], Bond[{8, 12}, "Single"], Bond[{8, 17}, "Single"], Bond[{8, 38}, "Single"], Bond[{9, 11}, "Single"], Bond[{9, 13}, "Single"], Bond[{9, 23}, "Single"], Bond[{10, 12}, "Single"], Bond[{10, 14}, "Single"], Bond[{10, 24}, "Single"], Bond[{11, 17}, "Single"], Bond[{11, 25}, "Single"], Bond[{12, 18}, "Single"], Bond[{12, 26}, "Single"], Bond[{13, 15}, "Single"], Bond[{13, 27}, "Single"], Bond[{13, 28}, "Single"], Bond[{14, 16}, "Single"], Bond[{14, 29}, "Single"], Bond[{14, 30}, "Single"], Bond[{15, 19}, "Single"], Bond[{15, 31}, "Single"], Bond[{15, 32}, "Single"], Bond[{16, 20}, "Single"], Bond[{16, 33}, "Single"], Bond[{16, 34}, "Single"], Bond[{19, 21}, "Single"], Bond[{19, 39}, "Single"], Bond[{20, 22}, "Single"], Bond[{20, 40}, "Single"], Bond[{21, 41}, "Single"], Bond[{21, 42}, "Single"], Bond[{22, 43}, "Single"], Bond[{22, 44}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{44, 3}, {{{6.2124, -3.9219, 1.2313}, {-6.2229, 3.9222, -1.1942}, {1.9829, 1.4702, 1.0053}, {-1.9791, -1.4653, -1.0282}, {2.4173, -2.8025, 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-3.4236, 1.9751}, {-3.4185, 4.5978, -0.6493}, {-3.4868, 3.4298, -1.966}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 9, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 19, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 20, "Direction" -> "Clockwise"|>}}], "SMILES" -> "C1CC(NCC1Cl)C2C(=O)NC(C(=O)N2)C3CCC(CN3)Cl", "InChI" -> "InChI=1S/C14H22Cl2N4O2/c15-7-1-3-9(17-5-7)11-13(21)20-12(14(22)19-11)10-4-2-8(16)6-18-10/h7-12,17-18H,1-6H2,(H,19,22)(H,20,21)", "InChIKey" -> "GVATXFBCMPDLPO-UHFFFAOYSA-N"|>, 139105 -> <|"Name" -> "soluble Baker's Antifol", "NCINumber" -> 139105, "CASNumber" -> "41191-04-2", "Molecule" -> Molecule[{"Cl", "O", "O", "N", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 19}, "Single"], Bond[{2, 18}, "Single"], Bond[{2, 21}, "Single"], Bond[{3, 28}, "Double"], Bond[{4, 10}, "Single"], Bond[{4, 13}, "Single"], Bond[{4, 14}, "Single"], Bond[{5, 10}, "Single"], Bond[{5, 15}, "Double"], Bond[{6, 14}, "Double"], Bond[{6, 15}, "Single"], Bond[{7, 14}, "Single"], Bond[{7, 40}, "Single"], Bond[{7, 41}, "Single"], Bond[{8, 15}, "Single"], Bond[{8, 44}, "Single"], Bond[{8, 45}, "Single"], Bond[{9, 28}, "Single"], Bond[{9, 29}, "Single"], Bond[{9, 30}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 12}, "Single"], Bond[{11, 31}, "Single"], Bond[{11, 32}, "Single"], Bond[{11, 33}, "Single"], Bond[{12, 34}, "Single"], Bond[{12, 35}, "Single"], 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"H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 21}, "Double"], Bond[{2, 31}, "Double"], Bond[{3, 33}, "Single"], Bond[{3, 60}, "Single"], Bond[{4, 33}, "Double"], Bond[{5, 34}, "Single"], Bond[{5, 61}, "Single"], Bond[{6, 34}, "Double"], Bond[{7, 14}, "Single"], Bond[{7, 17}, "Single"], Bond[{7, 20}, "Single"], Bond[{8, 15}, "Single"], Bond[{8, 19}, "Single"], Bond[{8, 40}, "Single"], Bond[{9, 19}, "Aromatic"], Bond[{9, 22}, "Aromatic"], Bond[{9, 46}, "Single"], Bond[{10, 18}, "Single"], Bond[{10, 23}, "Single"], Bond[{10, 47}, "Single"], Bond[{11, 21}, "Aromatic"], Bond[{11, 22}, "Aromatic"], Bond[{12, 22}, "Single"], Bond[{12, 53}, "Single"], Bond[{12, 54}, "Single"], Bond[{13, 31}, "Single"], Bond[{13, 57}, "Single"], Bond[{14, 15}, "Single"], Bond[{14, 16}, "Single"], Bond[{14, 35}, "Single"], Bond[{15, 36}, "Single"], Bond[{15, 37}, "Single"], Bond[{16, 18}, "Single"], Bond[{16, 38}, "Single"], Bond[{16, 39}, "Single"], Bond[{17, 19}, "Aromatic"], Bond[{17, 21}, "Aromatic"], Bond[{18, 41}, "Single"], Bond[{18, 42}, "Single"], Bond[{20, 43}, "Single"], Bond[{20, 44}, "Single"], Bond[{20, 45}, "Single"], Bond[{23, 24}, "Aromatic"], Bond[{23, 25}, "Aromatic"], Bond[{24, 29}, "Aromatic"], Bond[{24, 48}, "Single"], Bond[{25, 30}, "Aromatic"], Bond[{25, 49}, "Single"], Bond[{26, 13}, "Single"], Bond[{26, 28}, "Single"], Bond[{26, 33}, "Single"], Bond[{26, 50}, "Single"], Bond[{27, 29}, "Aromatic"], Bond[{27, 30}, "Aromatic"], Bond[{27, 31}, "Single"], Bond[{28, 32}, "Single"], Bond[{28, 51}, "Single"], Bond[{28, 52}, "Single"], Bond[{29, 55}, "Single"], Bond[{30, 56}, "Single"], Bond[{32, 34}, "Single"], Bond[{32, 58}, "Single"], Bond[{32, 59}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{61, 3}, {{{-4.7568, 0.3746, 3.1707}, {4.5871, -2.8862, 0.7488}, {6.9463, -3.6851, -0.2204}, {7.3588, -5.0335, -1.972}, {1.5689, -5.4444, -4.905}, {3.6977, -5.3103, -5.636}, {-3.0153, 2.6307, 2.5306}, {-4.293, 4.6001, 0.9513}, {-6.285, 3.2937, 0.9811}, {0.4629, 1.9806, -0.1456}, {-6.5201, 1.198, 2.0019}, {-8.2368, 2.1579, 0.8089}, {4.534, -2.8705, -1.507}, {-2.1804, 3.7208, 1.9667}, {-3.0643, 4.9677, 1.6728}, {-1.454, 3.2636, 0.687}, {-4.3649, 2.4979, 2.1006}, {-0.5065, 2.094, 0.9435}, {-4.9769, 3.4491, 1.3425}, {-2.4326, 1.803, 3.5818}, {-5.2237, 1.2738, 2.4747}, {-6.9709, 2.1734, 1.2951}, {1.3652, 0.9109, -0.1471}, {2.1591, 0.7122, -1.2856}, {1.6176, 0.1017, 0.9656}, {5.0635, -4.2345, -1.6618}, {3.283, -1.1717, -0.2583}, {4.7417, -4.7583, -3.0695}, {3.1055, -0.3192, -1.3506}, {2.5531, -0.938, 0.9097}, {4.1839, -2.3563, -0.2827}, {3.2311, -4.9204, -3.2862}, {6.571, -4.3353, -1.3482}, {2.8947, -5.2516, -4.7201}, {-1.4263, 4.0329, 2.7008}, {-3.3522, 5.4362, 2.6223}, {-2.5103, 5.7138, 1.0934}, {-2.1705, 2.9781, -0.0937}, {-0.884, 4.1126, 0.287}, {-4.9252, 5.3825, 0.8161}, {0.0331, 2.2665, 1.8816}, {-1.0855, 1.1671, 1.0296}, 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51}, "Single"], Bond[{26, 52}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{52, 3}, {{{0.8028, 0.2148, 2.2576}, {0.1905, 1.4963, 2.0665}, {-1.3293, 1.3894, 1.8394}, {-1.4751, 1.1789, 0.3024}, {0.0029, 1.2256, -0.2988}, {0.7357, -0.2026, -0.2344}, {2.2524, -0.1018, -0.6726}, {3.2934, -0.6283, 0.3214}, {2.8241, -1.8288, 1.0903}, {1.5523, -1.8721, 1.5183}, {0.588, -0.7596, 1.2228}, {0.6408, 2.0819, 0.7767}, {1.9899, 2.5133, 0.6599}, {0.9929, 3.5499, 0.6496}, {-1.9457, 0.3395, 2.5767}, {-2.2366, 2.3026, -0.2166}, {-3.5784, 2.2843, -0.4061}, {-4.1748, 3.3168, -0.698}, {0.0169, 1.8347, -1.7072}, {0.1232, -1.2475, -1.235}, {-1.2572, -1.5221, -0.9619}, {-2.0003, -2.3575, -1.7281}, {-3.2011, -2.4924, -1.5171}, {3.8381, -2.8791, 1.4221}, {-4.2842, 0.9682, -0.2947}, {-1.2976, -3.0888, -2.8321}, {0.4219, 2.1116, 2.9412}, {-0.4147, -1.1764, 1.3625}, {-1.8116, 2.3284, 2.1369}, {-1.9885, 0.2535, 0.0752}, {2.5401, 0.9138, -0.9544}, {2.3986, -0.6644, -1.6062}, {3.5651, 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"Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Clockwise"|>}}], "SMILES" -> "CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C", "InChI" -> "InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1", "InChIKey" -> "AUGQEEXBDZWUJY-NMAPUUFXSA-N"|>, 141540 -> <|"Name" -> "etoposide", "NCINumber" -> 141540, "CASNumber" -> "33419-42-0", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{2, 20}, "Single"], Bond[{2, 21}, "Single"], Bond[{3, 22}, "Single"], Bond[{3, 27}, "Single"], Bond[{4, 25}, "Single"], Bond[{4, 35}, "Single"], Bond[{5, 21}, "Double"], Bond[{6, 61}, "Single"], Bond[{7, 30}, "Single"], Bond[{7, 35}, "Single"], Bond[{8, 62}, "Single"], Bond[{9, 31}, "Single"], Bond[{9, 38}, "Single"], Bond[{10, 32}, "Single"], Bond[{10, 38}, "Single"], Bond[{11, 36}, "Single"], Bond[{11, 41}, "Single"], Bond[{12, 37}, "Single"], Bond[{12, 42}, "Single"], Bond[{13, 39}, "Single"], Bond[{13, 68}, "Single"], Bond[{14, 15}, "Single"], Bond[{14, 20}, "Single"], Bond[{14, 43}, "Single"], Bond[{15, 17}, "Single"], Bond[{15, 21}, "Single"], Bond[{15, 44}, "Single"], Bond[{16, 1}, "Single"], Bond[{16, 14}, "Single"], Bond[{16, 18}, "Single"], Bond[{16, 45}, "Single"], Bond[{17, 19}, "Single"], Bond[{17, 23}, "Single"], Bond[{17, 46}, "Single"], Bond[{18, 19}, "Aromatic"], Bond[{18, 28}, "Aromatic"], Bond[{19, 29}, "Aromatic"], Bond[{20, 47}, "Single"], 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"Single"], Bond[{41, 71}, "Single"], Bond[{42, 72}, "Single"], Bond[{42, 73}, "Single"], Bond[{42, 74}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{74, 3}, {{{0.489, -0.5861, -1.4705}, {-0.6996, 3.3051, -0.3602}, {2.2074, -0.251, -2.9388}, {5.8619, -0.6229, -2.8843}, {-2.9814, 3.53, -0.2765}, {2.6243, -1.5242, 0.5395}, {5.2381, 0.5835, -4.8326}, {5.039, -2.2888, -0.6653}, {-2.0694, -4.9826, -0.5122}, {-4.3247, -4.23, -0.1052}, {-1.8256, 0.1282, 5.0761}, {-5.4235, 3.035, 3.8353}, {-3.9135, 1.9313, 5.7654}, {-0.5521, 1.0322, 0.0766}, {-1.9459, 1.3329, -0.4387}, {-0.1292, -0.4158, -0.1981}, {-3.0047, 0.5239, 0.301}, {-1.3212, -1.3865, -0.1484}, {-2.666, -0.9525, 0.0869}, {0.1991, 2.1956, -0.5203}, {-1.9871, 2.8269, -0.3207}, {1.9009, -0.362, -1.5374}, {-3.215, 0.8862, 1.7716}, {2.7703, -1.4719, -0.8876}, {4.5014, -1.0056, -2.6623}, {4.2557, -1.1966, -1.1712}, {3.5669, 0.0852, -3.1741}, {-1.0745, -2.7607, -0.346}, {-3.7199, -1.8859, 0.1259}, {3.8614, 0.2499, -4.6601}, {-2.1399, -3.6376, -0.3181}, {-3.4241, -3.2121, -0.0872}, {-4.217, 1.8128, 2.1152}, {-2.4411, 0.3326, 2.809}, {6.1009, -0.4113, -4.2808}, {-2.6349, 0.7145, 4.1391}, {-4.4264, 2.1739, 3.4487}, {-3.4606, -5.3476, -0.3918}, {-3.6532, 1.605, 4.4613}, {7.5286, 0.0854, -4.4338}, {-0.9443, 1.09, 5.6563}, {-5.2984, 4.3102, 3.2039}, {-0.5336, 1.1807, 1.1641}, {-2.0033, 1.1119, -1.516}, {0.5386, -0.719, 0.6095}, {-3.9581, 0.7061, -0.2173}, {1.1251, 2.4089, 0.0215}, {0.4158, 2.0899, -1.5883}, {2.1303, 0.5948, -1.0596}, {2.478, -2.4555, -1.2735}, {4.3218, -1.9644, -3.1686}, {4.5886, -0.3131, -0.6108}, {3.7998, 1.0396, -2.6815}, {-0.0717, -3.1303, -0.5332}, {-4.7446, -1.579, 0.3122}, {3.2512, 1.054, -5.0843}, {3.6207, -0.6585, -5.2271}, {-4.8476, 2.2383, 1.3376}, {-1.6707, -0.4064, 2.6034}, {5.9817, -1.3563, -4.8256}, {3.3135, -2.1513, 0.8433}, {5.9581, -2.1064, -0.9463}, {-3.7858, -5.8086, -1.332}, {-3.5626, -6.0839, 0.4134}, {7.7754, 0.2512, -5.4872}, {7.6591, 1.0424, -3.9148}, {8.242, -0.6217, -3.9999}, {-4.7364, 2.4557, 5.7372}, {-0.19, 0.5453, 6.2323}, {-0.4216, 1.6695, 4.8859}, {-1.4697, 1.7579, 6.3448}, {-6.0106, 4.9874, 3.6852}, {-5.5524, 4.2593, 2.1411}, {-4.2931, 4.7229, 3.345}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 14, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 15, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 17, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 22, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 24, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 25, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 26, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 27, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 35, "Direction" -> "Clockwise"|>}}], "SMILES" -> "C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@@H]3c4cc5c(cc4[C@H]([C@@H]6[C@@H]3COC6=O)c7cc(c(c(c7)OC)O)OC)OCO5)O)O", "InChI" -> "InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1", "InChIKey" -> "VJJPUSNTGOMMGY-MRVIYFEKSA-N"|>, 141633 -> <|"Name" -> "homoharringtonine", "NCINumber" -> 141633, "CASNumber" -> "26833-87-4", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", 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"Double"], Bond[{17, 48}, "Single"], Bond[{18, 22}, "Aromatic"], Bond[{18, 23}, "Aromatic"], Bond[{19, 21}, "Single"], Bond[{19, 49}, "Single"], Bond[{19, 50}, "Single"], Bond[{21, 22}, "Single"], Bond[{21, 51}, "Single"], Bond[{21, 52}, "Single"], Bond[{22, 24}, "Aromatic"], Bond[{23, 25}, "Aromatic"], Bond[{23, 53}, "Single"], Bond[{24, 26}, "Aromatic"], Bond[{24, 54}, "Single"], Bond[{25, 26}, "Aromatic"], Bond[{27, 28}, "Single"], Bond[{28, 6}, "Single"], Bond[{28, 30}, "Single"], Bond[{28, 32}, "Single"], Bond[{29, 55}, "Single"], Bond[{29, 56}, "Single"], Bond[{29, 57}, "Single"], Bond[{30, 33}, "Single"], Bond[{30, 58}, "Single"], Bond[{30, 59}, "Single"], Bond[{31, 60}, "Single"], Bond[{31, 61}, "Single"], Bond[{32, 36}, "Single"], Bond[{32, 62}, "Single"], Bond[{32, 63}, "Single"], Bond[{33, 34}, "Single"], Bond[{33, 64}, "Single"], Bond[{33, 65}, "Single"], Bond[{34, 35}, "Single"], Bond[{34, 67}, "Single"], Bond[{34, 68}, "Single"], Bond[{35, 37}, "Single"], Bond[{35, 38}, "Single"], Bond[{37, 69}, "Single"], Bond[{37, 70}, "Single"], Bond[{37, 71}, "Single"], Bond[{38, 72}, "Single"], Bond[{38, 73}, "Single"], Bond[{38, 74}, "Single"], Bond[{39, 76}, "Single"], Bond[{39, 77}, "Single"], Bond[{39, 78}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{78, 3}, {{{0.935, 0.0776, 0.3185}, {-0.4501, 1.6991, -1.8317}, {-2.1336, -1.24, 5.0374}, {-0.2887, -1.0995, 6.5849}, {0.9522, -1.5875, 1.8588}, {-0.2907, -3.3029, 0.2822}, {2.0269, -2.2196, -3.2847}, {-4.0705, -2.0951, -4.9025}, {2.9569, -0.8715, -1.6794}, {2.1736, 3.1705, 1.5388}, {0.7153, 3.114, 1.4084}, {-0.1401, 1.8633, 1.7787}, {0.2154, 4.381, 2.1158}, {-0.1697, 0.972, 0.5062}, {2.5811, 4.5258, 1.9408}, {1.3299, 5.3831, 1.8861}, {0.4236, 3.1822, -0.084}, {-0.0378, 1.1197, 3.096}, {2.7904, 2.1203, 2.3416}, {-0.0664, 2.0276, -0.5624}, {2.2896, 2.0177, 3.7851}, {1.0501, 1.1845, 3.999}, {-1.1509, 0.3018, 3.4268}, {0.9926, 0.4582, 5.2139}, {-1.1482, -0.4108, 4.6039}, {-0.1025, 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-3.7252, -1.536}, {-1.7129, -3.4992, -1.8151}, {-0.4946, -3.0669, -3.0168}, {0.1438, -3.3786, 1.1588}, {-1.9334, -1.1185, -3.734}, {-3.1339, -1.5696, -2.5564}, {-1.5819, -2.5175, -5.8162}, {-2.6381, -3.8766, -6.1516}, {-1.3396, -4.0529, -4.9559}, {-4.4655, -3.7375, -2.8409}, {-4.3844, -4.6062, -4.3628}, {-3.0748, -4.791, -3.1822}, {-3.6361, -1.3297, -5.3156}, {2.5411, -1.9001, -5.2429}, {2.0986, -0.436, -4.3385}, {3.6937, -1.2313, -4.0745}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 14, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 28, "Direction" -> "Clockwise"|>}}], "SMILES" -> "CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2c3cc4c(cc3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O", "InChI" -> "InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1", "InChIKey" -> "HYFHYPWGAURHIV-JFIAXGOJSA-N"|>, 142982 -> <|"Name" -> "hycanthone", "NCINumber" -> 142982, "CASNumber" -> "3105-97-3", "Molecule" -> Molecule[{"S", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 10}, "Aromatic"], Bond[{1, 18}, "Aromatic"], Bond[{2, 14}, "Double"], Bond[{3, 21}, "Single"], Bond[{3, 49}, "Single"], Bond[{4, 6}, "Single"], Bond[{4, 11}, "Single"], Bond[{4, 12}, "Single"], Bond[{5, 7}, "Single"], Bond[{5, 8}, "Single"], Bond[{5, 30}, "Single"], Bond[{6, 7}, "Single"], Bond[{6, 26}, "Single"], Bond[{6, 27}, "Single"], Bond[{7, 28}, "Single"], Bond[{7, 29}, "Single"], Bond[{8, 9}, "Aromatic"], Bond[{8, 15}, "Aromatic"], Bond[{9, 10}, "Aromatic"], Bond[{9, 14}, "Aromatic"], Bond[{10, 13}, "Aromatic"], Bond[{11, 19}, "Single"], Bond[{11, 31}, "Single"], Bond[{11, 32}, "Single"], Bond[{12, 20}, "Single"], Bond[{12, 33}, "Single"], Bond[{12, 34}, "Single"], Bond[{13, 17}, "Aromatic"], Bond[{13, 21}, "Single"], Bond[{14, 16}, "Aromatic"], Bond[{15, 17}, "Aromatic"], Bond[{15, 35}, "Single"], Bond[{16, 18}, "Aromatic"], Bond[{16, 22}, "Aromatic"], Bond[{17, 36}, "Single"], Bond[{18, 23}, "Aromatic"], Bond[{19, 37}, "Single"], Bond[{19, 38}, "Single"], Bond[{19, 39}, "Single"], Bond[{20, 40}, "Single"], Bond[{20, 41}, "Single"], Bond[{20, 42}, "Single"], Bond[{21, 43}, "Single"], Bond[{21, 44}, "Single"], Bond[{22, 24}, "Aromatic"], Bond[{22, 45}, "Single"], Bond[{23, 25}, "Aromatic"], Bond[{23, 46}, "Single"], Bond[{24, 25}, "Aromatic"], Bond[{24, 47}, "Single"], Bond[{25, 48}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{49, 3}, {{{2.9643, 0.5019, -3.4259}, {-1.1022, 0.6624, -2.163}, {5.2091, -1.8468, -1.8551}, {-2.326, -0.3254, 2.7758}, {-0.9524, -1.6042, -0.5304}, {-2.2743, -0.6468, 1.3253}, {-0.8553, -0.9133, 0.766}, {0.2886, -1.7099, -1.2003}, {0.8852, -0.6464, -1.9269}, {2.1816, -0.7997, -2.4742}, {-3.7272, -0.2725, 3.2451}, {-1.6304, 0.9483, 3.052}, {2.8777, -2.0236, -2.3018}, {0.1248, 0.625, -2.1448}, {1.009, -2.8988, -1.0217}, {0.8377, 1.9066, -2.3313}, {2.2797, -3.054, -1.5619}, {2.1198, 1.95, -2.8692}, {-4.4287, -1.6293, 3.2341}, {-1.4042, 1.2056, 4.5407}, {4.2696, -2.2784, -2.8275}, {0.1782, 3.0978, -1.9856}, {2.7439, 3.1938, -3.0453}, {0.807, 4.3299, -2.1621}, {2.0933, 4.3776, -2.6898}, {-2.7542, 0.1452, 0.7348}, {-2.8511, -1.5602, 1.1441}, {-0.2963, -1.5454, 1.4674}, {-0.318, 0.035, 0.657}, {-1.3797, -2.52, -0.4103}, {-4.3103, 0.4509, 2.6616}, {-3.7586, 0.0628, 4.2867}, {-2.1652, 1.7952, 2.6042}, {-0.6312, 0.9305, 2.6051}, {0.5868, -3.713, -0.4375}, {2.8144, -3.9861, -1.3872}, {-5.3841, -1.5563, 3.765}, {-3.8247, -2.3909, 3.7384}, {-4.6504, -1.9726, 2.2198}, {-0.7263, 2.056, 4.671}, {-0.9467, 0.3374, 5.0267}, {-2.3322, 1.4508, 5.0647}, {4.423, -3.3491, -3.0055}, {4.461, -1.7769, -3.7802}, {-0.8331, 3.0641, -1.5838}, {3.7424, 3.2524, -3.4747}, {0.2893, 5.2483, -1.8965}, {2.5871, 5.3349, -2.8381}, {6.0892, -1.9424, -2.255}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "CCN(CC)CCNc1ccc(c2c1c(=O)c3ccccc3s2)CO", "InChI" -> "InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3", "InChIKey" -> "MFZWMTSUNYWVBU-UHFFFAOYSA-N"|>, 143095 -> <|"Name" -> "pyrazofurin", "NCINumber" -> 143095, "CASNumber" -> "30868-30-5", "Molecule" -> Molecule[{"C", "C", "C", "C", "N", "N", "O", "C", "C", "C", "C", "O", "O", "O", "N", "O", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{2, 4}, "Aromatic"], Bond[{2, 6}, "Aromatic"], Bond[{3, 1}, "Single"], Bond[{3, 8}, "Single"], Bond[{3, 19}, "Single"], Bond[{4, 1}, "Aromatic"], Bond[{5, 1}, "Aromatic"], Bond[{6, 5}, "Aromatic"], Bond[{6, 20}, "Single"], Bond[{7, 3}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 14}, "Single"], Bond[{8, 21}, "Single"], Bond[{9, 16}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 22}, "Single"], Bond[{10, 7}, "Single"], Bond[{10, 17}, "Single"], Bond[{10, 23}, "Single"], Bond[{11, 2}, "Single"], Bond[{12, 11}, "Double"], Bond[{13, 4}, "Single"], Bond[{13, 24}, "Single"], Bond[{14, 25}, "Single"], Bond[{15, 11}, "Single"], Bond[{15, 26}, "Single"], Bond[{15, 27}, "Single"], Bond[{16, 28}, "Single"], Bond[{17, 29}, "Single"], Bond[{17, 30}, "Single"], Bond[{18, 17}, "Single"], Bond[{18, 31}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{31, 3}, {{{0.6318, 0.3876, -0.1635}, {2.1788, 1.9914, -0.3654}, {-0.0866, -0.9091, 0.0684}, {2.0054, 0.6823, 0.0163}, {-0.0317, 1.4718, -0.6024}, {0.9259, 2.4128, -0.7188}, {-0.926, -1.2683, -1.0603}, {-0.978, -0.8705, 1.3168}, {-2.1259, -1.7843, 0.9175}, {-2.265, -1.5098, -0.5736}, {3.3143, 2.8619, -0.437}, {3.2472, 4.0321, -0.798}, {3.0038, -0.1027, 0.46}, {-0.3087, -1.3628, 2.4814}, {4.505, 2.3078, -0.0811}, {-1.6974, -3.1388, 1.1638}, {-3.1307, -0.2846, -0.8813}, {-3.1732, -0.0788, -2.2918}, {0.6542, -1.7126, 0.1611}, {0.671, 3.3389, -1.0493}, {-1.3446, 0.1398, 1.5292}, {-3.0382, -1.6184, 1.4966}, {-2.643, -2.3795, -1.1217}, {2.6575, -0.9605, 0.7657}, {-0.4876, -2.3279, 2.4877}, {4.5558, 1.3389, 0.2123}, {5.3404, 2.8716, -0.1201}, {-2.3231, -3.7329, 0.7089}, {-2.7388, 0.6296, -0.4279}, {-4.1555, -0.4359, -0.5291}, {-2.2373, 0.0109, -2.5647}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 3, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 8, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 9, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "C([C@@H]1[C@H]([C@H]([C@@H](O1)c2c(c([nH]n2)C(=O)N)O)O)O)O", "InChI" -> "InChI=1S/C9H13N3O6/c10-9(17)4-6(15)3(11-12-4)8-7(16)5(14)2(1-13)18-8/h2,5,7-8,13-16H,1H2,(H2,10,17)(H,11,12)/t2-,5-,7-,8+/m1/s1", "InChIKey" -> "XESARGFCSKSFID-FLLFQEBCSA-N"|>, 145668 -> <|"Name" -> "ancitabine", "NCINumber" -> 145668, "CASNumber" -> "31698-14-3", "Molecule" -> Molecule[{"C", "N", "C", "C", "N", "O", "O", "C", "C", "C", "C", "C", "N", "O", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Aromatic"], Bond[{1, 5}, "Aromatic"], Bond[{1, 6}, "Single"], Bond[{2, 8}, "Aromatic"], Bond[{3, 2}, "Single"], Bond[{3, 7}, "Single"], Bond[{3, 4}, "Single"], Bond[{3, 17}, "Single"], Bond[{4, 6}, "Single"], Bond[{4, 9}, "Single"], Bond[{4, 18}, "Single"], Bond[{5, 10}, "Aromatic"], Bond[{7, 11}, "Single"], Bond[{8, 12}, "Aromatic"], Bond[{8, 19}, "Single"], Bond[{9, 11}, "Single"], Bond[{9, 14}, "Single"], Bond[{9, 20}, "Single"], Bond[{10, 12}, "Aromatic"], Bond[{10, 13}, "Double"], Bond[{11, 15}, "Single"], Bond[{11, 21}, "Single"], Bond[{12, 22}, "Single"], Bond[{13, 23}, "Single"], Bond[{14, 24}, "Single"], Bond[{15, 16}, "Single"], Bond[{15, 25}, "Single"], Bond[{15, 26}, "Single"], Bond[{16, 27}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{27, 3}, {{{-0.6499, 0.4002, -1.3401}, {0.6855, 0.4256, -1.0649}, {0.9378, 0.9875, 0.2287}, {-0.4212, 1.5967, 0.5582}, {-1.2208, -0.1267, -2.3663}, {-1.3686, 0.9896, -0.3429}, {1.2294, -0.0483, 1.1768}, {1.5515, -0.206, -1.9139}, {-0.6559, 1.1758, 1.9896}, {-0.3772, -0.7143, -3.2757}, {0.1352, -0.1238, 2.1199}, {1.087, -0.7845, -3.0275}, {-0.9237, -1.2039, -4.3308}, {-0.0846, 2.1794, 2.8395}, {-0.6891, -1.3771, 1.8098}, {0.1166, -2.5349, 2.0284}, {1.7501, 1.7215, 0.2376}, {-0.4461, 2.6805, 0.4012}, {2.5976, -0.2141, -1.6287}, {-1.7131, 1.0659, 2.2491}, {0.5894, -0.2256, 3.1122}, {1.7026, -1.303, -3.7481}, {-1.9267, -1.0124, -4.2154}, {-0.2447, 1.9155, 3.7644}, {-1.028, -1.4133, 0.772}, {-1.5603, -1.4453, 2.4678}, {0.927, -2.4051, 1.4992}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 3, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 4, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 9, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Clockwise"|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {10, 13}, "Value" -> "Together", "Ligands" -> {5, 23}|>}}], "SMILES" -> "c1cn2c(nc1=N)O[C@@H]3[C@H]2O[C@@H]([C@H]3O)CO", "InChI" -> "InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/t4-,6-,7+,8-/m1/s1", "InChIKey" -> "BBDAGFIXKZCXAH-CCXZUQQUSA-N"|>, 148958 -> <|"Name" -> "tegafur", "NCINumber" -> 148958, "CASNumber" -> "17902-23-7", "Molecule" -> Molecule[{"F", "O", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 13}, "Single"], Bond[{2, 7}, "Single"], Bond[{2, 10}, "Single"], Bond[{3, 11}, "Double"], Bond[{4, 14}, "Double"], Bond[{5, 7}, "Single"], Bond[{5, 11}, "Aromatic"], Bond[{5, 12}, "Aromatic"], Bond[{6, 11}, "Aromatic"], Bond[{6, 14}, "Aromatic"], Bond[{6, 23}, "Single"], Bond[{7, 8}, "Single"], Bond[{7, 15}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 16}, "Single"], Bond[{8, 17}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 18}, "Single"], Bond[{9, 19}, "Single"], Bond[{10, 20}, "Single"], Bond[{10, 21}, "Single"], Bond[{12, 13}, "Aromatic"], Bond[{12, 22}, "Single"], Bond[{13, 14}, "Aromatic"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{23, 3}, {{{2.062, 3.0244, 1.5135}, {-1.1761, -0.6875, 1.3312}, {1.7935, -1.5078, -1.3815}, {4.1735, 2.099, -0.0221}, {0.79, -0.0659, 0.1272}, {2.9755, 0.267, -0.6434}, {-0.4327, -0.8547, 0.1098}, {-1.3783, -0.4681, -1.0184}, {-2.704, -0.9311, -0.471}, {-2.5706, -0.6061, 1.0017}, {1.8406, -0.5058, -0.6719}, {0.8698, 1.1165, 0.842}, {1.9697, 1.8686, 0.8308}, {3.1384, 1.4454, 0.0378}, {-0.179, -1.9202, 0.0393}, {-1.1143, -0.9284, -1.9746}, {-1.3982, 0.6196, -1.1613}, {-3.5666, -0.4479, -0.9374}, {-2.8038, -2.0144, -0.6075}, {-2.9031, 0.4152, 1.2145}, {-3.1375, -1.2954, 1.634}, {0.0029, 1.4199, 1.4197}, {3.7482, -0.0425, -1.2123}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 7, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "c1c(c(=O)[nH]c(=O)n1C2CCCO2)F", "InChI" -> "InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)", "InChIKey" -> "WFWLQNSHRPWKFK-UHFFFAOYSA-N"|>, 150014 -> <|"Name" -> "hydrazine sulfate", "NCINumber" -> 150014, "CASNumber" -> "10034-93-2", "Molecule" -> Molecule[{"N", "N", "H", "H", "H", "H", "S", "O", "O", "O", "O", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{1, 3}, "Single"], Bond[{1, 4}, "Single"], Bond[{2, 5}, "Single"], Bond[{2, 6}, "Single"], Bond[{7, 8}, "Single"], Bond[{7, 9}, "Double"], Bond[{7, 10}, "Double"], Bond[{7, 11}, "Single"], Bond[{8, 12}, "Single"], Bond[{11, 13}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{13, 3}, {{{-5.1691, -0.9904, -0.0372}, {-3.9631, -0.2225, -0.1585}, {-5.9985, -0.4214, -0.2339}, {-5.3049, -1.3824, 0.899}, {-3.1346, -0.824, -0.2076}, {-3.8074, 0.4141, 0.6286}, {3.6345, 0.8478, -0.077}, {5.1075, 0.6137, 0.514}, {3.7012, 1.8985, -1.0602}, {2.7393, 0.8604, 1.052}, {3.4055, -0.5178, -0.8869}, {5.0082, 0.1132, 1.3501}, {3.7814, -0.3892, -1.7826}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "NN.OS(=O)(=O)O", "InChI" -> "InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4)", "InChIKey" -> "ZGCHATBSUIJLRL-UHFFFAOYSA-N"|>, 153353 -> <|"Name" -> "alanosine", "NCINumber" -> 153353, "CASNumber" -> "59163-41-6", "Molecule" -> Molecule[{"O", "O", "O", "O", "N", "N", "N", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 5}, "Single"], Bond[{1, 16}, "Single"], Bond[{2, 10}, "Single"], Bond[{2, 17}, "Single"], Bond[{3, 10}, "Double"], Bond[{4, 7}, "Double"], Bond[{5, 7}, "Single"], Bond[{5, 9}, "Single"], Bond[{6, 8}, "Single"], Bond[{6, 14}, "Single"], Bond[{6, 15}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 10}, "Single"], Bond[{8, 11}, "Single"], Bond[{9, 12}, "Single"], Bond[{9, 13}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{17, 3}, {{{1.9625, -0.4278, 1.1421}, {-2.6664, 1.6225, -0.2992}, {-2.7972, -0.2486, 0.9833}, {3.028, -2.1429, -0.4668}, {1.3689, -0.9182, -0.0991}, {-0.2024, 1.4972, -0.8426}, {1.7929, -2.1215, -0.406}, {-0.5988, 0.5801, 0.2816}, {-0.0901, -0.865, 0.1136}, {-2.1289, 0.5709, 0.3747}, {-0.2318, 1.0229, 1.2148}, {-0.6028, -1.3126, -0.7507}, {-0.3765, -1.4639, 0.99}, {-0.279, 0.9684, -1.7198}, {0.8093, 1.6452, -0.7517}, {2.9135, -0.5167, 0.9341}, {-1.9014, 2.1103, -0.6982}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 8, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "C(C(C(=O)O)N)N(N=O)O", "InChI" -> "InChI=1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)", "InChIKey" -> "MLFKVJCWGUZWNV-UHFFFAOYSA-N"|>, 153858 -> <|"Name" -> "maytansine", "NCINumber" -> 153858, "CASNumber" -> "35846-53-8", "Molecule" -> Molecule[{"O", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "O", "C", "C", "C", "C", "C", "O", "C", "O", "O", "C", "Cl", "O", "C", "C", "O", "C", "O", "O", "C", "C", "N", "C", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{1, 3}, "Single"], Bond[{2, 24}, "Single"], Bond[{2, 49}, "Single"], Bond[{3, 2}, "Single"], Bond[{3, 27}, "Single"], Bond[{4, 3}, "Single"], Bond[{4, 5}, "Single"], Bond[{4, 28}, "Single"], Bond[{4, 50}, "Single"], Bond[{5, 6}, "Single"], Bond[{5, 51}, "Single"], Bond[{5, 52}, "Single"], Bond[{6, 7}, "Single"], Bond[{6, 31}, "Double"], Bond[{7, 8}, "Single"], Bond[{7, 32}, "Single"], Bond[{8, 25}, "Aromatic"], Bond[{8, 9}, "Aromatic"], Bond[{9, 10}, "Aromatic"], Bond[{9, 33}, "Single"], Bond[{10, 11}, "Aromatic"], Bond[{10, 34}, "Single"], Bond[{11, 12}, "Aromatic"], Bond[{11, 53}, "Single"], Bond[{12, 25}, "Aromatic"], Bond[{12, 13}, "Single"], Bond[{13, 14}, "Single"], Bond[{13, 54}, "Single"], Bond[{13, 55}, "Single"], Bond[{14, 36}, "Single"], Bond[{14, 15}, "Double"], Bond[{15, 16}, "Single"], Bond[{15, 56}, "Single"], Bond[{16, 17}, "Double"], Bond[{16, 57}, "Single"], Bond[{17, 18}, "Single"], Bond[{17, 58}, "Single"], Bond[{18, 19}, "Single"], Bond[{18, 37}, "Single"], Bond[{18, 59}, "Single"], Bond[{19, 20}, "Single"], Bond[{19, 26}, "Single"], Bond[{19, 39}, "Single"], Bond[{20, 21}, "Single"], Bond[{20, 60}, "Single"], Bond[{21, 22}, "Single"], Bond[{21, 40}, "Double"], Bond[{23, 22}, "Single"], Bond[{23, 26}, "Single"], Bond[{23, 24}, "Single"], Bond[{23, 61}, "Single"], Bond[{24, 41}, "Single"], Bond[{24, 62}, "Single"], Bond[{25, 63}, "Single"], Bond[{26, 64}, "Single"], Bond[{26, 65}, "Single"], Bond[{27, 66}, "Single"], Bond[{27, 67}, "Single"], Bond[{27, 68}, "Single"], Bond[{28, 29}, "Single"], Bond[{29, 30}, "Double"], Bond[{29, 42}, "Single"], Bond[{32, 69}, "Single"], Bond[{32, 70}, "Single"], Bond[{32, 71}, "Single"], Bond[{34, 35}, "Single"], Bond[{35, 72}, "Single"], Bond[{35, 73}, "Single"], Bond[{35, 74}, "Single"], Bond[{36, 75}, "Single"], Bond[{36, 76}, "Single"], Bond[{36, 77}, "Single"], Bond[{37, 38}, "Single"], Bond[{38, 78}, "Single"], Bond[{38, 79}, "Single"], Bond[{38, 80}, "Single"], Bond[{39, 81}, "Single"], Bond[{41, 82}, "Single"], Bond[{41, 83}, "Single"], Bond[{41, 84}, "Single"], Bond[{42, 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{-6.2986, -1.1036, 0.3284}, {-6.5707, -0.4614, -1.3053}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 2, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 3, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 4, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 19, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 23, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 24, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 42, "Direction" -> "Clockwise"|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {14, 15}, "Value" -> "Opposite", "Ligands" -> {13, 16}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {16, 17}, "Value" -> "Opposite", "Ligands" -> {15, 18}|>}}], "SMILES" -> "C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\\C)OC)(NC(=O)O2)O", "InChI" -> "InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1", "InChIKey" -> "WKPWGQKGSOKKOO-RSFHAFMBSA-N"|>, 157365 -> <|"Name" -> "neocarzinostatin", "NCINumber" -> 157365, "CASNumber" -> "9014-02-2", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 17}, "Single"], Bond[{3, 20}, "Single"], Bond[{3, 26}, "Single"], Bond[{4, 36}, "Single"], Bond[{5, 21}, "Single"], Bond[{5, 34}, "Single"], Bond[{6, 68}, "Single"], Bond[{7, 69}, "Single"], Bond[{8, 29}, "Single"], Bond[{8, 34}, "Single"], Bond[{9, 34}, "Double"], Bond[{10, 36}, "Double"], Bond[{11, 39}, "Single"], Bond[{11, 77}, "Single"], Bond[{12, 45}, "Single"], Bond[{12, 48}, "Single"], Bond[{13, 35}, "Single"], Bond[{13, 64}, "Single"], Bond[{14, 1}, "Single"], Bond[{14, 17}, "Single"], Bond[{14, 21}, "Single"], Bond[{14, 28}, "Single"], Bond[{15, 2}, "Single"], Bond[{15, 16}, "Single"], Bond[{15, 49}, "Single"], Bond[{16, 22}, "Single"], Bond[{16, 25}, "Single"], Bond[{16, 50}, "Single"], Bond[{17, 30}, "Single"], Bond[{17, 51}, "Single"], Bond[{18, 4}, "Single"], Bond[{18, 15}, "Single"], Bond[{18, 27}, "Single"], Bond[{18, 52}, "Single"], Bond[{19, 13}, "Single"], Bond[{19, 20}, "Single"], 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Bond[{41, 45}, "Aromatic"], Bond[{41, 73}, "Single"], Bond[{42, 43}, "Aromatic"], Bond[{42, 74}, "Single"], Bond[{43, 75}, "Single"], Bond[{44, 46}, "Aromatic"], Bond[{44, 47}, "Single"], Bond[{45, 46}, "Aromatic"], Bond[{46, 76}, "Single"], Bond[{47, 78}, "Single"], Bond[{47, 79}, "Single"], Bond[{47, 80}, "Single"], Bond[{48, 81}, "Single"], Bond[{48, 82}, "Single"], Bond[{48, 83}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{83, 3}, {{{6.2335, -1.5045, 2.2539}, {-0.033, -1.6458, -0.4646}, {-0.2435, -3.2159, -2.1248}, {-0.8837, 1.1742, 1.0556}, {6.0826, 0.1851, 5.5267}, {2.7758, -2.1929, -3.6985}, {1.3485, -3.7497, -5.4309}, {6.6674, 2.0015, 4.3241}, {5.4251, 2.2599, 6.2255}, {-2.4026, 0.0337, -0.2389}, {-0.5695, 3.4603, -0.3131}, {-7.1003, 0.3972, 0.9536}, {-0.4458, -0.333, -3.0366}, {5.6368, -0.8614, 3.3939}, {0.6707, -0.6146, 0.2168}, {1.9725, -1.1149, 0.8875}, {5.5367, -2.3863, 3.1402}, {-0.1546, -0.0118, 1.3893}, {0.8019, -1.0818, -2.79}, 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-> 16, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 17, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 19, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 20, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 21, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 23, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 24, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 26, "Direction" -> "Clockwise"|>}}], "SMILES" -> "Cc1cc(cc2c1ccc(c2C(=O)O[C@@H]3C=C4C#C[C@]5([C@H](O5)C#CCC4[C@H]3O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)NC)[C@H]7COC(=O)O7)O)OC", "InChI" -> "InChI=1S/C35H35NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h8-9,12-14,17,21,24-26,28-31,33,36-39H,6,15H2,1-4H3/t17-,21?,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1", "InChIKey" -> "BLXZMHNVKCEIJX-PNKAXBHOSA-N"|>, 163501 -> <|"Name" -> "acivicin", "NCINumber" -> 163501, "CASNumber" -> "42228-92-2", "Molecule" -> Molecule[{"Cl", "O", "O", "O", "N", "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 10}, "Single"], Bond[{2, 6}, "Single"], Bond[{2, 7}, "Single"], Bond[{3, 11}, "Single"], Bond[{3, 18}, "Single"], Bond[{4, 11}, "Double"], Bond[{5, 16}, "Single"], Bond[{5, 17}, "Single"], Bond[{6, 10}, "Double"], Bond[{7, 8}, "Single"], Bond[{7, 9}, "Single"], Bond[{7, 12}, "Single"], Bond[{8, 5}, "Single"], Bond[{8, 11}, "Single"], Bond[{8, 13}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 14}, "Single"], Bond[{9, 15}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{18, 3}, {{{-3.6596, -0.472, -0.9419}, {0.0632, -1.3037, -1.0388}, {0.6399, -0.514, 2.6524}, {-1.2475, 0.3966, 1.7777}, {2.1465, -0.2399, 0.6538}, {-1.3072, -1.6392, -0.9382}, {0.1924, 0.1227, -0.8923}, {0.826, 0.4585, 0.4708}, {-1.1795, 0.6994, -1.1711}, {-1.97, -0.5333, -0.9883}, {-0.0674, 0.103, 1.6709}, {0.8832, 0.4613, -1.6748}, {1.0143, 1.5362, 0.5413}, {-1.2735, 1.0187, -2.2142}, {-1.4772, 1.5192, -0.5159}, {2.0293, -1.1977, 0.2895}, {2.8205, 0.1805, 0.0068}, {1.5666, -0.5964, 2.3124}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 7, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 8, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "C1[C@H](ON=C1Cl)[C@@H](C(=O)O)N", "InChI" -> "InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1", "InChIKey" -> "QAWIHIJWNYOLBE-OKKQSCSOSA-N"|>, 164011 -> <|"Name" -> "zorubicin", "NCINumber" -> 164011, "CASNumber" -> "36508-71-1", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{2, 20}, "Single"], Bond[{2, 24}, "Single"], Bond[{3, 59}, "Single"], Bond[{4, 68}, "Single"], Bond[{5, 26}, "Single"], Bond[{5, 69}, "Single"], Bond[{6, 27}, "Single"], Bond[{6, 70}, "Single"], Bond[{7, 32}, "Double"], Bond[{8, 33}, "Double"], Bond[{9, 36}, "Single"], Bond[{9, 42}, "Single"], Bond[{10, 40}, "Double"], Bond[{11, 66}, "Single"], Bond[{11, 67}, "Single"], Bond[{12, 13}, "Single"], Bond[{12, 25}, "Double"], Bond[{13, 40}, "Single"], Bond[{13, 72}, "Single"], Bond[{14, 3}, 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"Single"], Bond[{31, 63}, "Single"], Bond[{31, 64}, "Single"], Bond[{31, 65}, "Single"], Bond[{32, 34}, "Single"], Bond[{33, 35}, "Single"], Bond[{34, 35}, "Aromatic"], Bond[{34, 36}, "Aromatic"], Bond[{35, 37}, "Aromatic"], Bond[{36, 38}, "Aromatic"], Bond[{37, 39}, "Aromatic"], Bond[{37, 71}, "Single"], Bond[{38, 39}, "Aromatic"], Bond[{38, 73}, "Single"], Bond[{39, 74}, "Single"], Bond[{40, 41}, "Single"], Bond[{41, 43}, "Aromatic"], Bond[{41, 44}, "Aromatic"], Bond[{42, 75}, "Single"], Bond[{42, 76}, "Single"], Bond[{42, 77}, "Single"], Bond[{43, 45}, "Aromatic"], Bond[{43, 78}, "Single"], Bond[{44, 46}, "Aromatic"], Bond[{44, 79}, "Single"], Bond[{45, 47}, "Aromatic"], Bond[{45, 80}, "Single"], Bond[{46, 47}, "Aromatic"], Bond[{46, 81}, "Single"], Bond[{47, 82}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{82, 3}, {{{1.3249, -0.5103, -1.9516}, {3.2709, -1.4558, -2.7052}, {0.7345, 4.2099, -1.0099}, {6.4943, -2.3694, -1.0797}, {-0.691, -2.0742, 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5.0001}, {-4.6895, -5.3619, -0.4995}, {3.2054, 2.3484, 5.7504}, {0.8175, 2.7092, 5.6753}, {3.1533, 2.2701, 7.1438}, {0.7683, 2.6229, 7.0708}, {1.9335, 2.4017, 7.8025}, {0.6528, 0.1581, -0.1088}, {1.3527, 2.0543, -2.4065}, {2.1046, 1.9669, -0.8476}, {-0.8776, 3.1339, -2.7036}, {-1.8423, 3.5694, -1.3252}, {3.1902, 0.3547, -1.7345}, {2.4386, -2.2618, -0.2947}, {2.5269, -0.706, 0.5039}, {4.5727, -2.155, 0.8343}, {4.6839, -3.2962, -1.2381}, {4.9307, -2.395, -3.3835}, {1.5332, 4.239, -0.4439}, {5.1184, -0.0447, -3.9996}, {6.5342, -0.591, -3.0802}, {5.3073, 0.4398, -2.3289}, {-1.7426, 1.6818, 1.398}, {-1.4629, 3.1914, 2.3023}, {-2.1569, 3.27, 0.7067}, {4.8562, 0.091, 1.1445}, {6.1271, -0.4456, 0.2667}, {6.8508, -2.8509, -1.8463}, {0.1819, -1.8834, -1.8281}, {-4.7287, 2.1596, -2.4019}, {-7.7304, -0.6329, -2.4027}, {0.1185, 2.3538, 3.216}, {-7.5182, -4.8955, -2.0118}, {-8.8637, -2.8264, -2.2698}, {-4.0835, -6.2724, -0.481}, {-5.616, -5.5589, 0.0511}, {-4.1228, -4.5653, -0.0056}, {4.1678, 2.2522, 5.2497}, {-0.1088, 2.9225, 5.154}, {4.0667, 2.1126, 7.7123}, {-0.18, 2.7411, 7.5905}, {1.8931, 2.3434, 8.8877}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 14, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 15, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 20, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 22, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 23, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 24, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {12, 25}, "Value" -> "Opposite", "Ligands" -> {13, 14}|>}}], "SMILES" -> "C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N/NC(=O)C6=CC=CC=C6)/C)O)N)O", "InChI" -> "InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/b36-16+/t15-,20-,22-,23-,28+,34-/m0/s1", "InChIKey" -> "FBTUMDXHSRTGRV-ALTNURHMSA-N"|>, 165563 -> <|"Name" -> "bruceantin", "NCINumber" -> 165563, "CASNumber" -> "41451-75-6", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 16}, "Single"], Bond[{1, 20}, "Single"], Bond[{2, 17}, "Single"], Bond[{2, 28}, "Single"], Bond[{3, 56}, "Single"], Bond[{4, 57}, "Single"], Bond[{5, 32}, "Single"], Bond[{6, 27}, 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50}, "Single"], Bond[{24, 29}, "Single"], Bond[{24, 51}, "Single"], Bond[{24, 52}, "Single"], Bond[{25, 53}, "Single"], Bond[{25, 54}, "Single"], Bond[{25, 55}, "Single"], Bond[{26, 30}, "Double"], Bond[{26, 31}, "Single"], Bond[{29, 30}, "Single"], Bond[{31, 58}, "Single"], Bond[{31, 59}, "Single"], Bond[{31, 60}, "Single"], Bond[{32, 34}, "Single"], Bond[{33, 62}, "Single"], Bond[{33, 63}, "Single"], Bond[{33, 64}, "Single"], Bond[{34, 35}, "Double"], Bond[{34, 65}, "Single"], Bond[{35, 36}, "Single"], Bond[{35, 37}, "Single"], Bond[{36, 38}, "Single"], Bond[{36, 39}, "Single"], Bond[{36, 66}, "Single"], Bond[{37, 67}, "Single"], Bond[{37, 68}, "Single"], Bond[{37, 69}, "Single"], Bond[{38, 70}, "Single"], Bond[{38, 71}, "Single"], Bond[{38, 72}, "Single"], Bond[{39, 73}, "Single"], Bond[{39, 74}, "Single"], Bond[{39, 75}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{75, 3}, {{{-0.3902, 0.8342, 2.1831}, {-0.5152, -2.5827, -0.1165}, {-2.2207, 1.7895, 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{2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 14, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 15, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 17, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 19, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 21, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 23, "Direction" -> "Clockwise"|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {34, 35}, "Value" -> "Opposite", "Ligands" -> {32, 36}|>}}], "SMILES" -> "CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O", "InChI" -> "InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28+/m0/s1", "InChIKey" -> "IRQXZTBHNKVIRL-XCDCPSHVSA-N"|>, 167780 -> <|"Name" -> "asaley", "NCINumber" -> 167780, "CASNumber" -> "3577-89-7", "Molecule" -> Molecule[{"Cl", "Cl", "O", "O", "O", "O", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 29}, "Single"], Bond[{2, 30}, "Single"], Bond[{3, 19}, "Single"], Bond[{3, 28}, "Single"], Bond[{4, 15}, "Double"], Bond[{5, 19}, "Double"], Bond[{6, 27}, "Double"], Bond[{7, 11}, "Single"], Bond[{7, 15}, "Single"], Bond[{7, 40}, "Single"], Bond[{8, 13}, "Single"], Bond[{8, 27}, "Single"], Bond[{8, 47}, "Single"], Bond[{9, 20}, "Single"], Bond[{9, 25}, "Single"], Bond[{9, 26}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 12}, "Single"], Bond[{10, 33}, "Single"], Bond[{10, 34}, "Single"], Bond[{11, 19}, "Single"], Bond[{11, 35}, "Single"], Bond[{12, 16}, "Single"], Bond[{12, 17}, "Single"], Bond[{12, 36}, "Single"], Bond[{13, 14}, "Single"], Bond[{13, 15}, "Single"], Bond[{13, 37}, "Single"], Bond[{14, 18}, "Single"], Bond[{14, 38}, "Single"], Bond[{14, 39}, "Single"], Bond[{16, 41}, "Single"], Bond[{16, 42}, "Single"], Bond[{16, 43}, "Single"], Bond[{17, 44}, "Single"], Bond[{17, 45}, "Single"], Bond[{17, 46}, "Single"], Bond[{18, 21}, "Aromatic"], Bond[{18, 22}, "Aromatic"], Bond[{20, 23}, "Aromatic"], Bond[{20, 24}, "Aromatic"], Bond[{21, 23}, "Aromatic"], Bond[{21, 48}, "Single"], Bond[{22, 24}, "Aromatic"], Bond[{22, 49}, "Single"], Bond[{23, 50}, "Single"], Bond[{24, 51}, "Single"], Bond[{25, 29}, "Single"], Bond[{25, 52}, "Single"], Bond[{25, 53}, "Single"], Bond[{26, 30}, "Single"], Bond[{26, 54}, "Single"], Bond[{26, 55}, "Single"], Bond[{27, 31}, "Single"], Bond[{28, 32}, "Single"], Bond[{28, 56}, "Single"], Bond[{28, 57}, "Single"], Bond[{29, 58}, "Single"], Bond[{29, 59}, "Single"], Bond[{30, 60}, "Single"], Bond[{30, 61}, "Single"], Bond[{31, 62}, "Single"], Bond[{31, 63}, "Single"], Bond[{31, 64}, "Single"], Bond[{32, 65}, "Single"], Bond[{32, 66}, "Single"], Bond[{32, 67}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{67, 3}, {{{0.6877, 5.8445, 2.3355}, {3.2239, 4.9086, -4.9877}, {-0.4058, -4.5324, 0.6259}, {-1.0306, -0.2194, 1.7675}, {1.0188, -4.7479, 2.4196}, {-4.6484, -3.3735, 0.5461}, {-0.3618, -2.0021, 0.4959}, {-3.1594, -1.9163, -0.2626}, {1.0706, 4.5852, -1.5332}, {2.0452, 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{-2.8636, -2.7042, -0.8249}, {0.9055, -0.0279, -1.5536}, {-2.7919, 2.1778, -1.8382}, {2.1511, 2.0636, -1.4501}, {-1.523, 4.2815, -1.7978}, {2.0715, 5.7936, -0.1258}, {2.0048, 4.097, 0.3326}, {2.6635, 5.7201, -2.3}, {3.0148, 4.0021, -2.2179}, {-0.8139, -6.2787, -0.3582}, {0.1085, -6.5159, 1.1254}, {-0.4221, 6.006, 0.2607}, {-0.4284, 4.352, 0.9051}, {1.0545, 5.368, -4.1775}, {1.4239, 3.6336, -4.1778}, {-5.494, -1.6106, 2.1418}, {-5.0646, -0.336, 0.9867}, {-3.8811, -0.8788, 2.2222}, {-2.2819, -7.1961, 1.451}, {-1.9272, -5.7675, 2.4522}, {-2.8149, -5.576, 0.9459}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "CCOC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(cc1)N(CCCl)CCCl)NC(=O)C", "InChI" -> "InChI=1S/C23H35Cl2N3O4/c1-5-32-23(31)21(14-16(2)3)27-22(30)20(26-17(4)29)15-18-6-8-19(9-7-18)28(12-10-24)13-11-25/h6-9,16,20-21H,5,10-15H2,1-4H3,(H,26,29)(H,27,30)", "InChIKey" -> "GBPZYMBDOBODNK-UHFFFAOYSA-N"|>, 169780 -> <|"Name" -> "dexrazoxane", "NCINumber" -> 169780, "CASNumber" -> "24584-09-6", "Molecule" -> Molecule[{"O", "O", "O", "O", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 16}, "Double"], Bond[{2, 17}, "Double"], Bond[{3, 18}, "Double"], Bond[{4, 19}, "Double"], Bond[{5, 9}, "Single"], Bond[{5, 11}, "Single"], Bond[{5, 12}, "Single"], Bond[{6, 10}, "Single"], Bond[{6, 14}, "Single"], Bond[{6, 15}, "Single"], Bond[{7, 16}, "Single"], Bond[{7, 17}, "Single"], Bond[{7, 34}, "Single"], Bond[{8, 18}, "Single"], Bond[{8, 19}, "Single"], Bond[{8, 35}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 13}, "Single"], Bond[{9, 20}, "Single"], Bond[{10, 21}, "Single"], Bond[{10, 22}, "Single"], Bond[{11, 16}, "Single"], Bond[{11, 23}, "Single"], Bond[{11, 24}, "Single"], Bond[{12, 17}, "Single"], Bond[{12, 25}, "Single"], Bond[{12, 26}, "Single"], Bond[{13, 27}, "Single"], Bond[{13, 28}, "Single"], Bond[{13, 29}, "Single"], Bond[{14, 18}, "Single"], Bond[{14, 30}, "Single"], Bond[{14, 31}, "Single"], Bond[{15, 19}, "Single"], Bond[{15, 32}, "Single"], Bond[{15, 33}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{35, 3}, {{{-3.1989, -3.4615, 0.1368}, {-5.4802, 0.3941, 0.1462}, {5.2132, 0.5767, 1.8076}, {4.1565, -0.2386, -2.4708}, {-1.8832, -0.0903, 0.188}, {1.9183, 0.4755, 0.2907}, {-4.2444, -1.4758, 0.4216}, {4.591, 0.4457, -0.3607}, {-0.6151, 0.5924, -0.2058}, {0.5495, 0.1145, 0.7303}, {-1.9058, -1.4776, -0.3465}, {-3.1053, 0.6068, -0.2737}, {-0.676, 2.1311, -0.1539}, {2.8699, 0.1568, 1.3828}, {2.2979, -0.2757, -0.9267}, {-3.1459, -2.2333, 0.1193}, {-4.3731, -0.1418, 0.1411}, {4.3127, 0.4466, 0.9802}, {3.7411, 0.0043, -1.3388}, {-0.3967, 0.3259, -1.2466}, {0.5097, -0.9698, 0.883}, {0.3681, 0.5608, 1.7187}, {-1.8951, -1.4849, -1.4433}, {-1.046, -2.0494, 0.0145}, {-3.1172, 0.723, -1.3635}, {-3.1789, 1.5899, 0.2026}, {-1.38, 2.5304, -0.8916}, {0.2987, 2.5732, -0.3865}, {-0.975, 2.4861, 0.8386}, {2.6474, 0.786, 2.2523}, {2.8086, -0.898, 1.6775}, {1.675, 0.0409, -1.769}, {2.1905, -1.3578, -0.7864}, {-5.089, -1.9763, 0.6539}, {5.5575, 0.5702, -0.622}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 9, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2", "InChI" -> "InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1", "InChIKey" -> "BMKDZUISNHGIBY-ZETCQYMHSA-N"|>, 172112 -> <|"Name" -> "spiromustine", "NCINumber" -> 172112, "CASNumber" -> "56605-16-4", "Molecule" -> Molecule[{"Cl", "Cl", "O", "O", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 20}, "Single"], Bond[{2, 21}, "Single"], Bond[{3, 14}, "Double"], Bond[{4, 15}, "Double"], Bond[{5, 8}, "Single"], Bond[{5, 15}, "Single"], Bond[{5, 32}, "Single"], Bond[{6, 14}, "Single"], Bond[{6, 15}, "Single"], Bond[{6, 16}, "Single"], Bond[{7, 17}, "Single"], Bond[{7, 18}, "Single"], Bond[{7, 19}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 10}, "Single"], Bond[{8, 14}, "Single"], Bond[{9, 11}, "Single"], Bond[{9, 22}, "Single"], Bond[{9, 23}, "Single"], Bond[{10, 12}, "Single"], Bond[{10, 24}, "Single"], Bond[{10, 25}, "Single"], Bond[{11, 13}, "Single"], Bond[{11, 26}, "Single"], Bond[{11, 27}, "Single"], Bond[{12, 13}, "Single"], Bond[{12, 28}, "Single"], Bond[{12, 29}, "Single"], Bond[{13, 30}, "Single"], Bond[{13, 31}, "Single"], Bond[{16, 17}, "Single"], Bond[{16, 33}, "Single"], Bond[{16, 34}, "Single"], Bond[{17, 35}, "Single"], Bond[{17, 36}, "Single"], Bond[{18, 20}, "Single"], Bond[{18, 37}, "Single"], Bond[{18, 38}, "Single"], Bond[{19, 21}, "Single"], Bond[{19, 39}, "Single"], Bond[{19, 40}, "Single"], Bond[{20, 41}, "Single"], Bond[{20, 42}, "Single"], Bond[{21, 43}, "Single"], Bond[{21, 44}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{44, 3}, {{{1.999, 6.2117, -0.5759}, {-4.1441, 4.3548, 2.3893}, {-1.7425, -1.1112, -0.1959}, {2.6098, -0.1697, 0.7516}, {1.6174, -1.9589, -0.2818}, {0.3129, -0.3702, 0.554}, {-0.4918, 3.3201, 0.8817}, {0.2855, -2.4624, -0.5417}, {0.0587, -2.7594, -2.0239}, {-0.0395, -3.6653, 0.3531}, {0.7701, -4.0387, -2.4679}, {0.6741, -4.9348, -0.1072}, {0.4067, -5.2264, -1.5806}, {-0.5324, -1.2456, -0.0698}, {1.6054, -0.7611, 0.3934}, {-0.0994, 0.8619, 1.1959}, {-0.1191, 2.0491, 0.2142}, {0.0014, 4.4859, 0.1076}, {-1.9652, 3.3993, 1.0539}, {1.5059, 4.7311, 0.2885}, {-2.3733, 4.357, 2.1811}, {0.3985, -1.921, -2.6449}, {-1.0161, -2.8701, -2.2179}, {-1.1226, -3.8467, 0.3423}, {0.2256, -3.4593, 1.3981}, {0.5053, -4.2635, -3.5073}, {1.8558, -3.8847, -2.4443}, {0.341, -5.7828, 0.5019}, {1.7537, -4.8321, 0.0563}, {0.9801, -6.1072, -1.8906}, {-0.6538, -5.4719, -1.7166}, {2.4876, -2.4456, -0.4566}, {0.6017, 1.0739, 2.012}, {-1.0889, 0.6959, 1.6326}, {-0.7869, 1.8417, -0.6327}, {0.8876, 2.1226, -0.2129}, {-0.2453, 4.3715, -0.9564}, {-0.5098, 5.3947, 0.4464}, {-2.4472, 3.6841, 0.109}, {-2.3661, 2.4131, 1.3151}, {1.7558, 4.869, 1.3451}, {2.1113, 3.9132, -0.1092}, {-1.9302, 4.0493, 3.1336}, {-2.0766, 5.3886, 1.9771}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "C1CCC2(CC1)C(=O)N(C(=O)N2)CCN(CCCl)CCCl", "InChI" -> "InChI=1S/C14H23Cl2N3O2/c15-6-8-18(9-7-16)10-11-19-12(20)14(17-13(19)21)4-2-1-3-5-14/h1-11H2,(H,17,21)", "InChIKey" -> "QNKJFXARIMSDBR-UHFFFAOYSA-N"|>, 178248 -> <|"Name" -> "chlorozotocin", "NCINumber" -> 178248, "CASNumber" -> "54749-90-5", "Molecule" -> Molecule[{"Cl", "O", "O", "O", "O", "O", "O", "O", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 20}, "Single"], Bond[{2, 23}, "Single"], Bond[{3, 30}, "Single"], Bond[{4, 15}, "Double"], Bond[{5, 32}, "Single"], Bond[{6, 17}, "Double"], Bond[{7, 11}, "Double"], Bond[{8, 19}, "Single"], Bond[{8, 34}, "Single"], Bond[{9, 12}, "Single"], Bond[{9, 15}, "Single"], Bond[{9, 25}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 15}, "Single"], Bond[{10, 18}, "Single"], Bond[{12, 13}, "Single"], Bond[{12, 17}, "Single"], Bond[{12, 26}, "Single"], Bond[{13, 2}, "Single"], Bond[{13, 14}, "Single"], Bond[{13, 24}, "Single"], Bond[{14, 3}, "Single"], Bond[{14, 16}, "Single"], Bond[{14, 31}, "Single"], Bond[{16, 5}, "Single"], Bond[{16, 19}, "Single"], Bond[{16, 33}, "Single"], Bond[{17, 29}, "Single"], Bond[{18, 20}, "Single"], Bond[{18, 27}, "Single"], Bond[{18, 28}, "Single"], Bond[{19, 35}, "Single"], Bond[{19, 36}, "Single"], Bond[{20, 21}, "Single"], Bond[{20, 22}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{36, 3}, {{{-1.7124, 0.4247, 3.5614}, {-0.882, -0.5093, 0.418}, {1.116, 0.2304, -2.1227}, {1.8672, 1.3669, 0.9013}, {-2.555, 0.1479, -1.7152}, {1.6716, -3.9378, 0.7296}, {1.3543, -1.7247, 4.1072}, {-2.4987, 2.2852, -3.3834}, {2.0571, -0.7669, 0.2903}, {1.3613, -0.2022, 2.5053}, {1.805, -1.4351, 2.9943}, {1.0978, -1.7759, -0.2069}, {-0.2688, -1.2169, -0.6667}, {-0.1815, -0.3584, -1.9704}, {1.7496, 0.1816, 1.2313}, {-1.278, 0.7226, -2.0377}, {0.8924, -2.987, 0.6886}, {0.9935, 0.8576, 3.4496}, {-1.3843, 1.3895, -3.4127}, {-0.3555, 1.5011, 3.1337}, {-0.4605, 1.7684, 2.0788}, {-0.4796, 2.4109, 3.7288}, {-1.7963, -0.3, 0.1296}, {-0.9441, -2.057, -0.8779}, {2.4011, -0.2431, -0.5101}, {1.589, -2.1958, -1.0967}, {1.0004, 0.503, 4.4865}, {1.7694, 1.632, 3.3899}, {0.0263, -2.9427, 1.3718}, {1.1978, 0.5875, -3.0237}, {-0.2963, -1.0577, -2.8087}, {-3.2038, 0.8354, -1.9829}, {-1.0818, 1.5045, -1.2933}, {-2.5106, 2.7571, -4.2356}, {-1.5795, 0.6485, -4.1941}, {-0.4813, 1.9559, -3.6572}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 14, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "C(CCl)N(C(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)N=O", "InChI" -> "InChI=1S/C9H16ClN3O7/c10-1-2-13(12-20)9(19)11-5(3-14)7(17)8(18)6(16)4-15/h3,5-8,15-18H,1-2,4H2,(H,11,19)/t5-,6+,7+,8+/m0/s1", "InChIKey" -> "MKQWTWSXVILIKJ-LXGUWJNJSA-N"|>, 180973 -> <|"Name" -> "tamoxifen", "NCINumber" -> 180973, "CASNumber" -> "10540-29-1", "Molecule" -> Molecule[{"O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 12}, "Single"], Bond[{1, 20}, "Single"], Bond[{2, 19}, "Single"], Bond[{2, 27}, "Single"], Bond[{2, 28}, "Single"], Bond[{3, 4}, "Double"], Bond[{3, 5}, "Single"], Bond[{3, 7}, "Single"], Bond[{4, 6}, "Single"], Bond[{4, 8}, "Single"], Bond[{5, 9}, "Aromatic"], Bond[{5, 10}, "Aromatic"], Bond[{6, 11}, "Single"], Bond[{6, 29}, "Single"], Bond[{6, 30}, "Single"], Bond[{7, 15}, "Aromatic"], Bond[{7, 16}, "Aromatic"], Bond[{8, 17}, "Aromatic"], Bond[{8, 18}, "Aromatic"], Bond[{9, 13}, "Aromatic"], Bond[{9, 31}, "Single"], Bond[{10, 14}, "Aromatic"], Bond[{10, 32}, "Single"], Bond[{11, 33}, "Single"], Bond[{11, 34}, "Single"], Bond[{11, 35}, "Single"], Bond[{12, 13}, "Aromatic"], Bond[{12, 14}, "Aromatic"], Bond[{13, 36}, "Single"], Bond[{14, 37}, "Single"], Bond[{15, 21}, "Aromatic"], Bond[{15, 38}, "Single"], Bond[{16, 22}, "Aromatic"], Bond[{16, 39}, "Single"], Bond[{17, 23}, "Aromatic"], Bond[{17, 42}, "Single"], Bond[{18, 24}, "Aromatic"], Bond[{18, 43}, "Single"], Bond[{19, 20}, "Single"], Bond[{19, 40}, "Single"], Bond[{19, 41}, "Single"], Bond[{20, 44}, "Single"], Bond[{20, 45}, "Single"], Bond[{21, 25}, "Aromatic"], Bond[{21, 46}, "Single"], Bond[{22, 25}, "Aromatic"], Bond[{22, 47}, "Single"], Bond[{23, 26}, "Aromatic"], Bond[{23, 48}, "Single"], Bond[{24, 26}, "Aromatic"], Bond[{24, 49}, "Single"], Bond[{25, 50}, "Single"], Bond[{26, 51}, "Single"], Bond[{27, 52}, "Single"], Bond[{27, 53}, "Single"], Bond[{27, 54}, "Single"], Bond[{28, 55}, "Single"], Bond[{28, 56}, "Single"], Bond[{28, 57}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{57, 3}, {{{2.4473, 2.4882, 0.6107}, {2.2306, 5.7144, -1.2913}, {-0.3766, -2.3982, 0.5194}, {-1.5725, -2.4697, -0.1289}, {0.3806, -1.1176, 0.5593}, {-2.4609, -3.7015, -0.2104}, {0.1701, -3.5948, 1.2082}, {-2.1105, -1.3183, -0.8955}, {1.5196, -0.9482, -0.2398}, {-0.0292, -0.076, 1.4054}, {-3.4122, -3.8312, 0.9728}, {1.7696, 1.2997, 0.5897}, {2.2174, 0.2608, -0.2224}, {0.6683, 1.1315, 1.4245}, {0.7449, -4.6427, 0.476}, {0.1565, -3.6664, 2.6067}, {-3.0981, -0.4896, -0.3497}, {-1.6233, -1.0456, -2.181}, {2.5957, 4.7332, -0.2503}, {1.9285, 3.3582, -0.4112}, {1.2748, -5.7553, 1.1321}, {0.6912, -4.7776, 3.2616}, {-3.5893, 0.596, -1.0781}, {-2.1137, 0.0413, -2.9069}, {1.2468, -5.8223, 2.5242}, {-3.0967, 0.861, -2.3553}, {3.0838, 6.9006, -1.1757}, {0.8234, 6.1092, -1.1989}, {-3.0497, -3.6832, -1.1374}, {-1.8615, -4.6143, -0.2846}, {1.8622, -1.7538, -0.8836}, {-0.8995, -0.2004, 2.0441}, {-3.999, -4.7511, 0.881}, {-2.8708, -3.8734, 1.9228}, {-4.115, -2.9941, 1.0179}, {3.0989, 0.3919, -0.8422}, {0.3475, 1.9375, 2.0766}, {0.7788, -4.5965, -0.6097}, {-0.2682, -2.8553, 3.1927}, {3.6812, 4.5657, -0.2769}, {2.3838, 5.1256, 0.7538}, {-3.4814, -0.6766, 0.6496}, {-0.8524, -1.6751, -2.6183}, {2.1627, 2.9462, -1.401}, {0.841, 3.4492, -0.3041}, {1.7126, -6.5669, 0.5571}, {0.6781, -4.8248, 4.3473}, {-4.3531, 1.2371, -0.6466}, {-1.7247, 0.2494, -3.9}, {1.6635, -6.6863, 3.0353}, {-3.4765, 1.7084, -2.9199}, {4.1386, 6.6307, -1.2986}, {2.8528, 7.6201, -1.9694}, {2.9651, 7.4028, -0.2086}, {0.5857, 6.8655, -1.9559}, {0.5727, 6.5205, -0.2143}, {0.1603, 5.2627, -1.4023}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "DoubleBond", "StereoBond" -> {3, 4}, "Value" -> "Together", "Ligands" -> {5, 8}|>}}], "SMILES" -> "CC/C(=C(\\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3", "InChI" -> "InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-", "InChIKey" -> "NKANXQFJJICGDU-QPLCGJKRSA-N"|>, 182986 -> <|"Name" -> "diaziquone", "NCINumber" -> 182986, "CASNumber" -> "57998-68-2", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 19}, "Double"], Bond[{2, 20}, "Double"], Bond[{3, 21}, "Single"], Bond[{3, 23}, "Single"], Bond[{4, 22}, "Single"], Bond[{4, 24}, "Single"], Bond[{5, 21}, "Double"], Bond[{6, 22}, "Double"], Bond[{7, 11}, "Single"], Bond[{7, 12}, "Single"], Bond[{7, 15}, "Single"], Bond[{8, 13}, "Single"], Bond[{8, 14}, "Single"], Bond[{8, 16}, "Single"], Bond[{9, 17}, "Single"], Bond[{9, 21}, "Single"], Bond[{9, 35}, "Single"], Bond[{10, 18}, "Single"], Bond[{10, 22}, "Single"], Bond[{10, 36}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 27}, "Single"], Bond[{11, 28}, "Single"], Bond[{12, 29}, "Single"], Bond[{12, 30}, "Single"], Bond[{13, 14}, "Single"], Bond[{13, 31}, "Single"], Bond[{13, 32}, "Single"], Bond[{14, 33}, "Single"], Bond[{14, 34}, "Single"], Bond[{15, 18}, "Double"], Bond[{15, 19}, "Single"], Bond[{16, 17}, 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"WVYXNIXAMZOZFK-UHFFFAOYSA-N"|>, 192965 -> <|"Name" -> "spirogermanium", "NCINumber" -> 192965, "CASNumber" -> "41992-22-7", "Molecule" -> Molecule[{"Ge", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 7}, "Single"], Bond[{1, 8}, "Single"], Bond[{1, 12}, "Single"], Bond[{1, 13}, "Single"], Bond[{2, 10}, "Single"], Bond[{2, 11}, "Single"], Bond[{2, 14}, "Single"], Bond[{3, 18}, "Single"], Bond[{3, 19}, "Single"], Bond[{3, 20}, "Single"], Bond[{4, 5}, "Single"], Bond[{4, 6}, "Single"], Bond[{4, 9}, "Single"], Bond[{4, 10}, "Single"], Bond[{5, 7}, "Single"], Bond[{5, 21}, "Single"], Bond[{5, 22}, "Single"], Bond[{6, 8}, "Single"], Bond[{6, 23}, "Single"], Bond[{6, 24}, "Single"], Bond[{7, 25}, "Single"], Bond[{7, 26}, "Single"], Bond[{8, 27}, "Single"], 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1.2657, 0.4198}, {1.882, 5.7814, 1.9948}, {-0.0166, -0.9695, -0.3147}, {-0.2057, -1.5676, -1.7544}, {-0.6991, -1.7951, 0.8356}, {-0.1067, -3.0902, -1.8075}, {-2.0378, -2.4126, 0.4482}, {1.4804, -0.7998, 0.0576}, {-0.5195, 0.5016, -0.3231}, {1.7313, 0.6811, -0.097}, {-1.2215, -5.5473, -0.0822}, {-3.2254, -4.0964, -1.9993}, {0.3849, 2.7172, 0.1856}, {-0.0626, -5.4661, 0.9009}, {-3.6407, -2.8311, -2.7343}, {1.2511, 3.4869, 1.1927}, {1.1472, 5.0046, 0.9706}, {1.6165, 7.2175, 1.8101}, {3.3357, 5.5424, 1.9516}, {0.5356, -1.1034, -2.4413}, {-1.2109, -1.3008, -2.1451}, {-0.808, -1.1485, 1.7342}, {-0.0412, -2.636, 1.1358}, {0.8415, -3.4016, -1.3242}, {-0.1249, -3.473, -2.8493}, {-2.5468, -2.8807, 1.316}, {-2.6891, -1.6184, 0.029}, {2.1968, -1.4784, -0.4527}, {1.6073, -0.9605, 1.1539}, {-1.5504, 0.6273, 0.0723}, {-0.53, 0.8901, -1.3719}, {2.6373, 0.9996, 0.4608}, {1.8636, 0.9268, -1.1781}, {-0.9606, -6.244, -0.9061}, {-2.1179, -5.9357, 0.4453}, {-2.9849, -4.8874, -2.7403}, {-4.0627, -4.4472, -1.3601}, {-0.6712, 3.0365, 0.3349}, {0.6783, 2.974, -0.8579}, {0.1562, -6.4792, 1.2983}, {0.8486, -5.0792, 0.4002}, {-0.3293, -4.8116, 1.7557}, {-4.5357, -3.0433, -3.3561}, {-2.8231, -2.4899, -3.4022}, {-3.8946, -2.0271, -2.0134}, {0.9099, 3.2408, 2.2222}, {2.3039, 3.1677, 1.0742}, {0.0677, 5.2719, 1.03}, {1.5104, 5.2598, -0.0506}, {0.5276, 7.4235, 1.8893}, {2.1166, 7.8085, 2.6075}, {1.9805, 7.5679, 0.8184}, {3.859, 6.2025, 2.6771}, {3.7453, 5.7276, 0.9347}, {3.5735, 4.5073, 2.2692}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "CC[Ge]1(CCC2(CCN(C2)CCCN(C)C)CC1)CC", "InChI" -> "InChI=1S/C17H36GeN2/c1-5-18(6-2)11-8-17(9-12-18)10-15-20(16-17)14-7-13-19(3)4/h5-16H2,1-4H3", "InChIKey" -> "PWMYMKOUNYTVQN-UHFFFAOYSA-N"|>, 208734 -> <|"Name" -> "aclarubicin", "NCINumber" -> 208734, "CASNumber" -> "57576-44-0", "Molecule" -> Molecule[{"O", "C", "C", "C", "C", "C", "C", "O", "C", "C", "O", "C", "C", "C", "C", "C", "C", "O", "C", "H", "O", "C", "H", "O", "C", "H", "C", "H", "O", "C", "H", "O", 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{1.3864, 0.7445, 5.581}, {2.4647, 1.983, 6.2157}, {1.8323, 0.7335, 7.3038}, {-0.3779, 4.7117, 8.9955}, {0.535, 5.2843, 7.5717}, {-2.7959, 5.599, 3.6584}, {-4.5213, -0.4665, 0.4089}, {-5.5428, 0.931, 0.6929}, {-5.0897, 0.5026, -0.9712}, {-4.5721, 3.1735, 0.66}, {-3.0176, 3.4397, -0.1033}, {-4.3892, 2.893, -1.0778}, {-1.0769, -4.8692, -4.6229}, {-2.4601, -4.0016, -0.8543}, {-3.4258, -4.7058, -2.136}, {-1.3108, -6.2021, -0.5477}, {-3.0551, -6.3945, -0.5035}, {-2.1647, -6.8596, -1.9565}, {2.0673, -6.7506, 0.0891}, {0.8391, -6.7699, -1.1823}, {2.418, -5.9355, -1.441}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 19, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 22, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 25, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 27, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 30, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 33, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 35, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 38, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 41, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 48, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 53, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 61, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 65, "Direction" -> "Clockwise"|>}}], "SMILES" -> "CC[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(cccc4O)C3=O)[C@H]1C(=O)OC)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)N(C)C)O", "InChI" -> 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"Tetrahedral", "ChiralCenter" -> 17, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)N=CNC[C@H]2O", "InChI" -> "InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1", "InChIKey" -> "FPVKHBSQESCIEP-JQCXWYLXSA-N"|>, 224131 -> <|"Name" -> "sparfosic acid", "NCINumber" -> 224131, "CASNumber" -> "60342-56-5", "Molecule" -> Molecule[{"P", "O", "O", "O", "O", "O", "O", "O", "O", "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{1, 3}, "Single"], Bond[{1, 6}, "Double"], Bond[{1, 13}, "Single"], Bond[{2, 23}, "Single"], Bond[{3, 24}, "Single"], Bond[{4, 14}, "Double"], Bond[{5, 15}, "Single"], Bond[{5, 25}, "Single"], Bond[{7, 15}, "Double"], Bond[{8, 16}, "Single"], Bond[{8, 26}, "Single"], Bond[{9, 16}, "Double"], Bond[{10, 14}, "Single"], Bond[{10, 20}, "Single"], Bond[{11, 10}, "Single"], Bond[{11, 12}, "Single"], 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{4.0681, -2.212, -2.3966}, {3.7342, -0.9288, 2.6928}, {2.8667, -1.8317, 3.9219}, {1.1063, -3.7063, 1.556}, {2.5543, -4.5818, 4.1042}, {0.9022, -5.0104, 3.6119}, {1.2627, -3.3674, 4.0441}, {6.1156, -1.3696, -1.5636}, {5.368, -0.5167, -0.2323}, {5.4559, 0.3902, -3.1241}, {6.23, 1.1237, -1.7183}, {1.99, 1.1769, -2.1489}, {3.0283, 0.5357, -3.4246}, {4.1629, 2.3594, -2.2323}, {3.9672, 1.5252, -0.6857}, {3.5227, -5.5442, 1.9811}, {3.0712, -4.8615, 0.4405}, {3.3398, -7.3898, -0.0433}, {2.3077, -6.3843, -1.0315}, {1.1852, -6.9821, 3.0957}, {2.6427, -7.7582, 2.499}, {-0.2358, -8.335, 1.6223}, {0.7633, -9.3573, 2.6301}, {0.479, -8.0469, -0.9444}, {2.3498, -9.7509, 0.7884}, {2.5105, 0.9989, 1.6274}, {2.2279, 0.9761, 4.6941}, {2.8028, 2.4072, 3.82}, {3.7245, 0.9177, 3.7589}, {-3.6886, -1.6127, 0.5274}, {-2.0237, -1.6132, 1.1355}, {-0.4383, -3.5478, 0.2512}, {-3.2265, -3.5008, -0.9353}, {-2.749, -3.9122, 0.7086}, {-1.5009, 0.971, -0.1376}, {-3.2074, 0.6205, 0.1498}, {-0.2172, 1.331, 2.9471}, {2.7241, 3.1368, 1.4249}, {1.9159, 4.6736, 1.6249}, {1.6154, 3.6783, 0.1766}, {-3.4181, 0.7599, -2.5151}, {-5.0882, 1.64, -0.4269}, {-5.3205, 3.3617, -0.4526}, {-4.009, 2.6952, 0.5301}, {-1.5307, 3.2059, 2.1714}, {-0.0994, 5.7635, 1.2501}, {-2.8386, 3.7523, -3.2434}, {-4.2059, 5.1416, -0.9171}, {-0.3741, 4.7948, -2.1121}, {0.6828, 5.5347, -0.8969}, {-0.8967, 6.2703, -1.2876}, {-1.8163, 7.4194, 0.3067}, {-4.0836, 8.2487, 2.0832}, {-4.4872, 6.8906, 1.0608}, {-2.7892, 7.7338, -1.5305}, {-5.8161, 7.3953, -1.9344}, {-4.1899, 6.0932, -3.8456}, {-3.3902, 9.5463, -0.0105}, {-0.6339, 3.7134, 4.0793}, {-1.9861, 7.8464, 3.3185}, {-1.6338, 9.1106, 2.1206}, {-0.5172, 7.7592, 2.3429}, {-6.2622, 8.4771, 0.1473}, {-5.7578, 9.9085, -0.7735}, {-5.5962, 9.8788, 0.9876}, {-0.4442, 1.4337, -4.2085}, {-2.1898, 1.6061, -4.4818}, {-1.5295, 0.0872, -3.7998}, {-0.7228, -2.0536, -3.4896}, {0.8601, -10.7019, -0.6727}, {-1.7312, -5.1102, -2.0516}, {-1.3859, -5.718, -0.4298}, {-0.0584, -5.309, -1.5155}, {2.4802, -9.0702, -3.693}, {2.5587, -7.4645, -2.9548}, {0.9726, -8.2666, -3.2125}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 3, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 8, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 22, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 23, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 26, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 27, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 29, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 31, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 37, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 40, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 41, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 47, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 52, "Direction" -> "Clockwise"|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {34, 35}, "Value" -> "Opposite", "Ligands" -> {27, 40}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {39, 43}, "Value" -> "Opposite", "Ligands" -> {37, 44}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {44, 51}, "Value" -> "Opposite", "Ligands" -> {43, 50}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {49, 50}, "Value" -> "Opposite", "Ligands" -> {52, 51}|>}}], "SMILES" -> "C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC", "InChI" -> "InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1", "InChIKey" -> "QFJCIRLUMZQUOT-HPLJOQBZSA-N"|>, 237020 -> <|"Name" -> "largomycin", "NCINumber" -> 237020, "CASNumber" -> "79748-87-1", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 16}, "Single"], Bond[{1, 17}, "Single"], Bond[{2, 19}, "Single"], Bond[{2, 25}, "Single"], Bond[{3, 15}, "Single"], Bond[{3, 71}, "Single"], Bond[{4, 28}, "Single"], Bond[{4, 30}, "Single"], Bond[{5, 24}, "Single"], Bond[{5, 84}, "Single"], Bond[{6, 37}, "Aromatic"], Bond[{6, 42}, "Aromatic"], Bond[{7, 34}, "Single"], Bond[{7, 96}, "Single"], Bond[{8, 36}, "Double"], Bond[{9, 40}, "Double"], Bond[{10, 50}, "Double"], Bond[{11, 13}, "Single"], Bond[{11, 32}, "Single"], Bond[{11, 33}, "Single"], Bond[{12, 21}, "Single"], Bond[{12, 44}, "Single"], Bond[{12, 45}, "Single"], Bond[{13, 14}, "Single"], Bond[{13, 15}, "Single"], Bond[{13, 22}, "Single"], Bond[{14, 16}, "Single"], Bond[{14, 52}, "Single"], Bond[{14, 53}, "Single"], Bond[{15, 17}, "Single"], Bond[{15, 54}, "Single"], Bond[{16, 18}, "Single"], Bond[{16, 55}, "Single"], Bond[{17, 27}, "Single"], Bond[{17, 56}, "Single"], Bond[{18, 20}, "Aromatic"], Bond[{18, 29}, "Aromatic"], Bond[{19, 20}, "Single"], Bond[{19, 23}, "Single"], Bond[{19, 57}, "Single"], Bond[{20, 26}, "Aromatic"], Bond[{21, 23}, "Single"], Bond[{21, 24}, "Single"], Bond[{21, 58}, "Single"], Bond[{22, 61}, "Single"], Bond[{22, 62}, "Single"], Bond[{22, 63}, "Single"], Bond[{23, 59}, "Single"], Bond[{23, 60}, "Single"], Bond[{24, 25}, "Single"], Bond[{24, 64}, "Single"], Bond[{25, 35}, "Single"], Bond[{25, 65}, "Single"], Bond[{26, 31}, "Aromatic"], Bond[{26, 36}, "Single"], Bond[{27, 66}, "Single"], Bond[{27, 67}, "Single"], Bond[{27, 68}, "Single"], Bond[{28, 30}, "Single"], Bond[{28, 37}, "Single"], Bond[{28, 41}, "Single"], Bond[{29, 34}, "Aromatic"], Bond[{29, 69}, "Single"], Bond[{30, 43}, "Single"], Bond[{30, 70}, "Single"], Bond[{31, 34}, "Aromatic"], Bond[{31, 40}, "Single"], Bond[{32, 72}, "Single"], Bond[{32, 73}, "Single"], Bond[{32, 74}, "Single"], Bond[{33, 75}, "Single"], Bond[{33, 76}, "Single"], Bond[{33, 77}, "Single"], Bond[{35, 78}, "Single"], Bond[{35, 79}, "Single"], Bond[{35, 80}, "Single"], Bond[{36, 39}, "Single"], Bond[{37, 47}, "Aromatic"], Bond[{38, 39}, "Aromatic"], Bond[{38, 40}, "Single"], Bond[{38, 42}, "Aromatic"], Bond[{39, 48}, "Aromatic"], Bond[{41, 81}, "Single"], Bond[{41, 82}, "Single"], Bond[{41, 83}, "Single"], Bond[{42, 46}, "Aromatic"], Bond[{43, 85}, "Single"], Bond[{43, 86}, "Single"], Bond[{43, 87}, "Single"], Bond[{44, 88}, "Single"], Bond[{44, 89}, "Single"], Bond[{44, 90}, "Single"], Bond[{45, 91}, "Single"], Bond[{45, 92}, "Single"], Bond[{45, 93}, "Single"], Bond[{46, 49}, "Aromatic"], Bond[{46, 50}, "Aromatic"], Bond[{47, 50}, "Aromatic"], Bond[{47, 94}, "Single"], Bond[{48, 49}, "Aromatic"], Bond[{48, 95}, "Single"], Bond[{49, 51}, "Single"], Bond[{51, 97}, "Single"], Bond[{51, 98}, "Single"], Bond[{51, 99}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{99, 3}, {{{3.8405, 0.962, 0.597}, {1.7241, -1.3609, 1.572}, {7.1269, 0.2603, -0.9156}, {-6.4977, 4.7251, 2.4948}, {2.5949, -4.8917, 0.9937}, {-5.3283, 2.291, 1.1009}, {-0.8163, 4.2747, -0.0177}, {-0.8717, -1.4786, 1.649}, {-2.9078, 3.2515, 0.9818}, {-7.835, -0.8715, 1.1056}, {5.43, 0.1141, -3.3008}, {0.674, -4.2801, -1.3985}, {5.0545, 0.918, -2.0767}, {3.5228, 1.044, -1.8524}, {5.7035, 0.2813, -0.7934}, {3.1762, 1.6324, -0.4707}, {5.2641, 0.9886, 0.4991}, {1.6747, 1.6177, -0.1676}, {1.5908, -0.9131, 0.2343}, {0.9221, 0.465, 0.2318}, {1.5322, -3.3362, -0.6109}, {5.656, 2.3418, -2.2787}, {0.9142, -1.9254, -0.7021}, {1.7619, -3.7223, 0.8902}, {2.446, -2.5811, 1.6715}, {-0.4487, 0.645, 0.6184}, {5.8113, 0.2867, 1.7396}, {-7.1421, 3.8546, 1.5395}, {1.029, 2.8655, -0.2439}, {-7.7465, 4.1748, 2.9089}, {-1.0538, 1.9101, 0.5344}, {5.151, -1.3256, -3.2176}, {4.8652, 0.6238, -4.5577}, {-0.3075, 3.0079, 0.0981}, {2.5765, -2.9091, 3.1557}, {-1.3101, -0.4528, 1.1498}, {-6.6866, 2.4547, 1.3344}, {-3.3697, 0.9322, 1.0352}, {-2.776, -0.3192, 1.1051}, {-2.4835, 2.1049, 0.8826}, {-7.5847, 4.5928, 0.3064}, {-4.7727, 1.0338, 1.0991}, {-8.8341, 5.1676, 3.1117}, {0.7244, -4.0255, -2.8402}, {0.9512, -5.6956, -1.1487}, {-5.5646, -0.1261, 1.1587}, {-7.5353, 1.4181, 1.3559}, {-3.5629, -1.4763, 1.1826}, {-4.9623, -1.4001, 1.1906}, {-7.0353, 0.0503, 1.1906}, {-5.7453, -2.6837, 1.2489}, {3.0642, 1.6681, -2.6303}, {3.0653, 0.0576, -1.9616}, {5.3668, -0.7574, -0.6974}, {3.5167, 2.6755, -0.4406}, {5.6175, 2.0246, 0.5382}, {2.6077, -0.8319, -0.1458}, {2.5239, -3.3158, -1.0856}, {0.9954, -1.535, -1.7243}, {-0.1572, -2.0136, -0.5091}, {6.709, 2.2929, -2.5809}, {5.1153, 2.9103, -3.043}, {5.6157, 2.9512, -1.3725}, {0.7934, -3.9516, 1.3515}, {3.4622, -2.4259, 1.2843}, {6.9049, 0.2947, 1.7593}, {5.4643, -0.7512, 1.7895}, {5.445, 0.7812, 2.6463}, {1.5756, 3.7567, -0.5509}, {-7.7287, 3.4227, 3.6881}, {7.3016, 0.0401, -1.8526}, {5.7449, -1.8126, -2.4393}, {4.0922, -1.5439, -3.0478}, {5.4478, -1.8291, -4.1459}, {5.1685, 1.6541, -4.7599}, {3.7722, 0.5645, -4.5779}, {5.2459, 0.0438, -5.4074}, {3.0495, -2.0758, 3.6873}, {1.591, -3.0537, 3.6116}, {3.1771, -3.8081, 3.322}, {-8.5549, 4.2178, -0.0354}, {-6.8596, 4.4584, -0.5038}, {-7.678, 5.6701, 0.478}, {3.4245, -4.7114, 0.5217}, {-9.804, 4.7089, 2.8964}, {-8.843, 5.5025, 4.1539}, {-8.7247, 6.054, 2.4807}, {0.334, -3.0351, -3.0912}, {1.7419, -4.1142, -3.2364}, {0.0837, -4.7325, -3.3818}, {0.6985, -5.9762, -0.1215}, {1.9945, -5.954, -1.3585}, {0.3158, -6.3313, -1.7774}, {-8.6013, 1.5339, 1.5062}, {-3.0725, -2.4501, 1.2367}, {-1.7262, 4.2767, 0.3618}, {-6.3582, -2.7989, 0.3494}, {-6.3747, -2.7108, 2.1436}, {-5.083, -3.5554, 1.2972}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 15, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 17, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 19, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 21, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 24, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 25, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 28, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 30, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "CC1C(C(CC(O1)C2=C3C(=C(C=C2C4CC(C(C(O4)C)O)(C)N(C)C)O)C(=O)C5=C6C(=C(C=C5C3=O)C)C(=O)C=C(O6)C7(C(O7)C)C)N(C)C)O", "InChI" -> "InChI=1S/C39H48N2O10/c1-16-11-21-30(36-28(16)24(43)14-27(50-36)39(6)19(4)51-39)35(46)31-23(42)12-20(26-15-38(5,41(9)10)37(47)18(3)49-26)29(32(31)34(21)45)25-13-22(40(7)8)33(44)17(2)48-25/h11-12,14,17-19,22,25-26,33,37,42,44,47H,13,15H2,1-10H3", "InChIKey" -> "PVJYYBPEVWDBNV-UHFFFAOYSA-N"|>, 241240 -> <|"Name" -> "carboplatin", "NCINumber" -> 241240, "CASNumber" -> "41575-94-4", "Molecule" -> Molecule[{Atom["Pt", "FormalCharge" -> 2], Atom["O", "FormalCharge" -> -1], "C", "C", "C", Atom["O", "FormalCharge" -> -1], "O", "O", "C", "C", "C", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{2, 3}, "Single"], Bond[{3, 4}, "Single"], Bond[{3, 7}, "Double"], Bond[{4, 5}, "Single"], Bond[{4, 9}, "Single"], Bond[{4, 11}, "Single"], Bond[{5, 6}, "Single"], Bond[{5, 8}, "Double"], Bond[{9, 10}, "Single"], Bond[{10, 11}, "Single"], Bond[{9, 14}, "Single"], Bond[{9, 15}, "Single"], Bond[{11, 16}, "Single"], Bond[{11, 17}, "Single"], Bond[{10, 18}, "Single"], Bond[{10, 19}, "Single"], Bond[{12, 20}, "Single"], Bond[{12, 21}, "Single"], Bond[{12, 22}, "Single"], Bond[{13, 23}, "Single"], Bond[{13, 24}, "Single"], Bond[{13, 25}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{25, 3}, {{{4.58, -2.2531, 0.}, {1.4485, -1.3853, -2.2511}, {2.3548, -1.6897, -1.4125}, {1.8956, -2.2019, -0.0578}, {1.5246, -3.677, -0.1807}, {2.4846, -4.5051, -0.3067}, {3.6059, -1.6092, -1.6242}, {0.2915, -3.9798, -0.1477}, {0.84, -1.2811, 0.6417}, {1.5124, -1.653, 1.981}, {2.8064, -1.87, 1.169}, {6.5814, -0.319, -0.0783}, {6.9923, -4.3388, 0.1323}, {0.9349, -0.2168, 0.387}, {-0.2118, -1.5593, 0.5421}, {3.4558, -2.6641, 1.5449}, {3.4004, -0.9554, 1.0605}, {1.5396, -0.8675, 2.7404}, {1.1116, -2.5684, 2.4344}, {6.6272, -0.5676, 0.911}, {5.5917, -0.2178, -0.2956}, {6.9831, 0.6133, -0.1515}, {6.8967, -4.0376, 1.1009}, {6.1267, -4.0708, -0.3325}, {7.7222, -3.7548, -0.2729}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "C1CC2(C1)C(=O)O[Pt]OC2=O.N.N", "InChI" -> "InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2", "InChIKey" -> "OLESAACUTLOWQZ-UHFFFAOYSA-L"|>, 249992 -> <|"Name" -> "amsacrine", "NCINumber" -> 249992, "CASNumber" -> "51264-14-3", "Molecule" -> Molecule[{"S", "O", "O", "O", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 3}, "Double"], Bond[{1, 4}, "Double"], Bond[{1, 7}, "Single"], Bond[{1, 27}, "Single"], Bond[{2, 16}, "Single"], Bond[{2, 28}, "Single"], Bond[{5, 8}, "Single"], Bond[{5, 13}, "Single"], Bond[{5, 29}, "Single"], Bond[{6, 11}, "Aromatic"], Bond[{6, 12}, "Aromatic"], Bond[{7, 17}, "Single"], Bond[{7, 41}, "Single"], Bond[{8, 9}, "Aromatic"], Bond[{8, 10}, "Aromatic"], Bond[{9, 11}, "Aromatic"], Bond[{9, 14}, "Aromatic"], Bond[{10, 12}, "Aromatic"], Bond[{10, 15}, "Aromatic"], Bond[{11, 19}, "Aromatic"], Bond[{12, 20}, "Aromatic"], Bond[{13, 16}, "Aromatic"], Bond[{13, 18}, "Aromatic"], Bond[{14, 23}, "Aromatic"], Bond[{14, 30}, "Single"], Bond[{15, 24}, "Aromatic"], Bond[{15, 31}, "Single"], Bond[{16, 21}, "Aromatic"], Bond[{17, 21}, "Aromatic"], Bond[{17, 22}, "Aromatic"], Bond[{18, 22}, "Aromatic"], Bond[{18, 32}, "Single"], Bond[{19, 25}, "Aromatic"], Bond[{19, 33}, "Single"], Bond[{20, 26}, "Aromatic"], Bond[{20, 34}, "Single"], Bond[{21, 35}, "Single"], Bond[{22, 36}, "Single"], Bond[{23, 25}, "Aromatic"], Bond[{23, 37}, "Single"], Bond[{24, 26}, "Aromatic"], Bond[{24, 38}, "Single"], Bond[{25, 39}, "Single"], Bond[{26, 40}, "Single"], Bond[{27, 42}, "Single"], Bond[{27, 43}, "Single"], Bond[{27, 44}, "Single"], Bond[{28, 45}, "Single"], Bond[{28, 46}, "Single"], Bond[{28, 47}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{47, 3}, {{{0.3901, -3.4064, 4.248}, {2.12, -2.384, -0.9588}, {0.9203, -3.9691, 5.4719}, {0.1488, -4.2408, 3.0916}, {0.5718, -0.1241, -1.368}, {-1.4116, 3.4906, -2.2192}, {1.453, -2.1528, 3.8307}, {-0.0836, 1.0947, -1.7076}, {-1.5023, 1.1303, -1.7358}, {0.6612, 2.2818, -1.9251}, {-2.1115, 2.368, -2.}, {-0.0714, 3.4551, -2.1828}, {0.8571, -0.5609, -0.0472}, {-2.3224, -0.0053, -1.522}, {2.0761, 2.3567, -1.8788}, {1.6015, -1.7403, 0.1407}, {1.3128, -1.6051, 2.5219}, {0.3113, 0.0597, 1.0829}, {-3.4995, 2.4371, -2.0298}, {0.616, 4.6432, -2.3948}, {1.8574, -2.249, 1.4153}, {0.5412, -0.4561, 2.3604}, {-3.7118, 0.0874, -1.557}, {2.7432, 3.5617, -2.0936}, {-4.3033, 1.3152, -1.8106}, {2.0099, 4.7095, -2.3542}, {-1.0986, -2.5167, 4.6545}, {1.2954, -3.506, -1.2897}, {1.3723, -0.3249, -1.9661}, {-1.8697, -0.9757, -1.3279}, {2.6717, 1.4735, -1.6615}, {-0.2978, 0.9547, 0.9867}, {-3.9701, 3.3974, -2.2299}, {0.0461, 5.5489, -2.5904}, {2.4392, -3.1581, 1.5292}, {0.1149, 0.049, 3.2228}, {-4.3232, -0.7949, -1.3892}, {3.8286, 3.6016, -2.0523}, {-5.3856, 1.4086, -1.8407}, {2.5132, 5.6583, -2.5202}, {2.4036, -2.4375, 4.0766}, {-1.8147, -3.2328, 5.0635}, {-1.5095, -2.0707, 3.7472}, {-0.868, -1.7552, 5.4013}, {1.6842, -3.9455, -2.213}, {1.3347, -4.2719, -0.5076}, {0.259, -3.1991, -1.4711}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "COc1cc(ccc1Nc2c3ccccc3nc4c2cccc4)NS(=O)(=O)C", "InChI" -> "InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)", "InChIKey" -> "XCPGHVQEEXUHNC-UHFFFAOYSA-N"|>, 253272 -> <|"Name" -> "caracemide", "NCINumber" -> 253272, "CASNumber" -> "81424-67-1", "Molecule" -> Molecule[{"O", "O", "O", "O", "N", "N", "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 5}, "Single"], Bond[{1, 12}, "Single"], Bond[{2, 8}, "Double"], Bond[{3, 9}, "Double"], Bond[{4, 12}, "Double"], Bond[{5, 8}, "Single"], Bond[{5, 9}, "Single"], Bond[{6, 8}, "Single"], Bond[{6, 11}, "Single"], Bond[{6, 14}, "Single"], Bond[{7, 12}, "Single"], Bond[{7, 13}, "Single"], Bond[{7, 21}, "Single"], Bond[{9, 10}, "Single"], Bond[{10, 15}, "Single"], Bond[{10, 16}, "Single"], Bond[{10, 17}, "Single"], Bond[{11, 18}, "Single"], Bond[{11, 19}, "Single"], Bond[{11, 20}, "Single"], Bond[{13, 22}, "Single"], Bond[{13, 23}, "Single"], Bond[{13, 24}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{24, 3}, {{{1.4825, -0.5201, 1.1424}, {-0.5591, 0.941, 1.9232}, {0.7329, -2.9622, 1.1383}, {3.6192, -0.0512, 0.5437}, {0.2028, -0.7664, 0.5347}, {-1.6937, 0.4508, 0.0017}, {1.913, 0.7681, -0.7458}, {-0.698, 0.2238, 0.9375}, {-0.0665, -2.1327, 0.7009}, {-1.4605, -2.572, 0.3227}, {-2.6747, 1.4965, 0.1672}, {2.4193, 0.0397, 0.3113}, {2.7844, 1.5912, -1.5446}, {-1.7506, -0.1296, -0.8234}, {-1.6715, -2.3132, -0.7175}, {-2.1986, -2.1245, 0.9926}, {-1.5333, -3.6602, 0.4181}, {-2.8824, 1.927, -0.8157}, {-3.587, 1.0505, 0.5698}, {-2.3165, 2.2778, 0.8418}, {0.9501, 1.0523, -0.6715}, {2.9968, 2.5109, -0.9925}, {2.2709, 1.8338, -2.4778}, {3.7207, 1.069, -1.7571}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "CC(=O)N(C(=O)NC)OC(=O)NC", "InChI" -> "InChI=1S/C6H11N3O4/c1-4(10)9(5(11)7-2)13-6(12)8-3/h1-3H3,(H,7,11)(H,8,12)", "InChIKey" -> "JURAJLFHWXNPHG-UHFFFAOYSA-N"|>, 256927 -> <|"Name" -> "iproplatin", "NCINumber" -> 256927, "CASNumber" -> "62928-11-4", "Molecule" -> Molecule[{"C", "C", "C", "N", "Pt", "O", "O", "Cl", "Cl", "N", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{2, 4}, "Single"], Bond[{4, 5}, "Single"], Bond[{5, 6}, "Single"], Bond[{5, 7}, "Single"], Bond[{5, 8}, "Single"], Bond[{5, 9}, "Single"], Bond[{5, 10}, "Single"], Bond[{10, 11}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 13}, "Single"], Bond[{1, 14}, "Single"], Bond[{1, 15}, "Single"], Bond[{1, 16}, "Single"], Bond[{2, 17}, "Single"], Bond[{3, 18}, "Single"], Bond[{3, 19}, "Single"], Bond[{3, 20}, "Single"], Bond[{4, 21}, "Single"], Bond[{6, 22}, "Single"], Bond[{7, 23}, "Single"], Bond[{10, 24}, "Single"], Bond[{11, 25}, "Single"], Bond[{12, 26}, "Single"], Bond[{12, 27}, "Single"], Bond[{12, 28}, "Single"], Bond[{13, 29}, "Single"], Bond[{13, 30}, "Single"], Bond[{13, 31}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{31, 3}, {{{-0.5912, -1.0605, -0.4723}, {0.9084, -0.8894, -0.297}, {1.5348, -2.0108, 0.5183}, {1.5793, -0.8419, -1.7195}, {1.0411, 1.523, -0.2207}, {1.7615, 2.2568, -1.5258}, {-0.288, 1.6104, -2.5803}, {0.0874, 3.6327, -1.5958}, {-0.2322, 3.5702, -1.4504}, {1.2172, 1.3528, 2.6478}, {1.5543, 2.6362, 1.8063}, {0.6601, 3.7606, 2.2984}, {3.0362, 2.9457, 1.9427}, {-1.0794, -1.2066, 0.4972}, {-1.0376, -0.1669, -0.9172}, {-0.8305, -1.9173, -1.1107}, {1.1304, 0.0737, 0.1571}, {0.8652, -2.3388, 1.3214}, {1.7713, -2.8841, -0.0978}, {2.4579, -1.6673, 0.9974}, {1.6971, 0.2039, -1.8107}, {2.1725, 2.6754, -2.2705}, {0.2068, 1.5779, -1.7018}, {0.8301, 0.7398, 1.8881}, {1.3103, 2.3815, 0.7794}, {0.6617, 4.5868, 1.5793}, {-0.3764, 3.4205, 2.4067}, {0.9965, 4.1485, 3.2655}, {3.6242, 2.2893, 1.2904}, {3.2455, 3.9801, 1.6468}, {3.3901, 2.8154, 2.9715}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "CC(C)N[Pt](NC(C)C)(O)(O)(Cl)Cl", "InChI" -> "InChI=1S/2C3H8N.2ClH.2H2O.Pt/c2*1-3(2)4;;;;;/h2*3-4H,1-2H3;2*1H;2*1H2;/q2*-1;;;;;+6/p-4", "InChIKey" -> "FPJDVZIQUJRLFN-UHFFFAOYSA-J"|>, 261726 -> <|"Name" -> "dezaguanine", "NCINumber" -> 261726, "CASNumber" -> "41729-52-6", "Molecule" -> Molecule[{"O", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 10}, "Double"], Bond[{2, 6}, "Aromatic"], Bond[{2, 11}, "Aromatic"], Bond[{2, 13}, "Single"], Bond[{3, 9}, "Aromatic"], Bond[{3, 10}, "Aromatic"], Bond[{3, 14}, "Single"], Bond[{4, 7}, "Aromatic"], Bond[{4, 11}, "Aromatic"], Bond[{5, 9}, "Single"], Bond[{5, 16}, "Single"], Bond[{5, 17}, "Single"], Bond[{6, 7}, "Aromatic"], Bond[{6, 8}, "Aromatic"], Bond[{7, 10}, "Aromatic"], Bond[{8, 9}, "Aromatic"], Bond[{8, 12}, "Single"], Bond[{11, 15}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{17, 3}, {{{-1.2085, 2.7763, 0.1456}, {2.2657, -0.1976, 0.0037}, {-1.6727, 0.5318, 0.0849}, {1.7542, 1.9782, 0.0573}, {-2.3303, -1.7386, 0.0343}, {0.9097, -0.1124, 0.0249}, {0.6052, 1.2265, 0.0616}, {-0.0146, -1.1701, 0.0174}, {-1.3214, -0.8089, 0.0463}, {-0.7967, 1.6209, 0.1018}, {2.733, 1.0951, 0.0236}, {0.3022, -2.2056, -0.0045}, {2.8332, -1.0336, -0.0191}, {-2.6483, 0.7776, 0.1529}, {3.7903, 1.3254, 0.0133}, {-3.16, -1.4093, -0.45}, {-2.0409, -2.6557, -0.2941}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "c1c2c(c(nc1N)O)nc[nH]2", "InChI" -> "InChI=1S/C6H6N4O/c7-4-1-3-5(6(11)10-4)9-2-8-3/h1-2H,(H,8,9)(H3,7,10,11)", "InChIKey" -> "KXBCLNRMQPRVTP-UHFFFAOYSA-N"|>, 264880 -> <|"Name" -> "dihydro-5-azacytidine", "NCINumber" -> 264880, "CASNumber" -> "62488-57-7", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 11}, "Single"], Bond[{1, 13}, "Single"], Bond[{2, 26}, "Single"], Bond[{3, 27}, "Single"], Bond[{4, 14}, "Single"], Bond[{4, 29}, "Single"], Bond[{5, 16}, "Double"], Bond[{6, 15}, "Single"], Bond[{6, 16}, "Single"], Bond[{7, 16}, "Single"], Bond[{7, 17}, "Single"], Bond[{7, 28}, "Single"], Bond[{8, 15}, "Single"], Bond[{8, 17}, "Double"], Bond[{9, 17}, "Single"], Bond[{9, 30}, "Single"], Bond[{9, 31}, "Single"], Bond[{10, 2}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 18}, "Single"], Bond[{11, 6}, "Single"], Bond[{11, 19}, "Single"], Bond[{12, 3}, "Single"], Bond[{12, 10}, "Single"], Bond[{12, 20}, "Single"], Bond[{13, 12}, "Single"], Bond[{13, 14}, "Single"], Bond[{13, 21}, "Single"], Bond[{14, 22}, "Single"], Bond[{14, 23}, "Single"], Bond[{15, 24}, "Single"], Bond[{15, 25}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{31, 3}, {{{-0.6563, -1.0418, 0.838}, {0.6472, -1.1124, -2.5593}, {-0.4972, -3.2225, -1.411}, {0.6261, -2.4087, 3.158}, {-2.6678, 1.2346, -1.1345}, {-0.504, 0.9718, -0.3693}, {-1.534, 3.0372, -0.4423}, {0.6709, 2.9971, 0.2549}, {-0.3141, 4.9875, -0.304}, {0.6535, -1.1432, -1.1359}, {-0.5643, -0.4739, -0.4799}, {0.4998, -2.5616, -0.6096}, {0.0029, -2.3348, 0.8206}, {1.1515, -2.3105, 1.8361}, {0.4719, 1.5733, 0.4966}, {-1.6361, 1.6949, -0.6505}, {-0.3615, 3.6423, -0.1462}, {1.5981, -0.7188, -0.7839}, {-1.4692, -0.7617, -1.0285}, {1.4163, -3.1534, -0.6858}, {-0.7473, -3.0775, 1.1139}, {1.8224, -3.1622, 1.6891}, {1.7209, -1.3781, 1.7678}, {0.17, 1.4174, 1.5387}, {1.4354, 1.0792, 0.3495}, {-0.0444, -1.7527, -2.8276}, {-0.7037, -4.0758, -0.9874}, {-2.3348, 3.5777, -0.7202}, {1.3496, -2.2153, 3.7783}, {0.6413, 5.3301, -0.2851}, {-0.8429, 5.362, -1.0805}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, "Direction" -> "Clockwise"|>}}], "SMILES" -> "C1N=C(NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N", "InChI" -> "InChI=1S/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)/t3-,4-,5-,6-/m1/s1", "InChIKey" -> "LJIRBXZDQGQUOO-KVTDHHQDSA-N"|>, 267213 -> <|"Name" -> "glycoxalic acid", "NCINumber" -> 267213, "CASNumber" -> "75968-21-7", "Molecule" -> Molecule[{"S", "O", "O", "O", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 3}, "Double"], Bond[{1, 4}, "Double"], Bond[{1, 7}, "Single"], Bond[{1, 9}, "Single"], Bond[{2, 12}, "Single"], Bond[{2, 15}, "Single"], Bond[{5, 17}, "Single"], Bond[{5, 27}, "Single"], Bond[{6, 17}, "Double"], Bond[{7, 8}, "Single"], Bond[{7, 22}, "Single"], Bond[{8, 16}, "Double"], Bond[{9, 10}, "Aromatic"], Bond[{9, 11}, "Aromatic"], Bond[{10, 13}, "Aromatic"], Bond[{10, 18}, "Single"], Bond[{11, 14}, "Aromatic"], Bond[{11, 19}, "Single"], Bond[{12, 13}, "Aromatic"], Bond[{12, 14}, "Aromatic"], Bond[{13, 20}, "Single"], Bond[{14, 21}, "Single"], Bond[{15, 23}, "Single"], Bond[{15, 24}, "Single"], Bond[{15, 25}, "Single"], Bond[{16, 17}, "Single"], Bond[{16, 26}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{27, 3}, {{{-0.1957, -1.6708, 1.1421}, {2.217, 3.7098, 0.5485}, {-1.2142, -1.5685, 2.1655}, {0.8659, -2.6539, 1.2116}, {-4.8217, -3.1855, -0.4483}, {-4.5895, -3.8231, -2.6285}, {-0.9396, -1.8893, -0.3948}, {-2.333, -2.3063, -0.401}, {0.5456, -0.0722, 0.932}, {1.8882, 0.0248, 0.5507}, {-0.2, 1.0759, 1.2062}, {1.7254, 2.4368, 0.6438}, {2.4768, 1.284, 0.4054}, {0.3981, 2.3291, 1.067}, {3.1045, 3.9189, -0.5465}, {-2.7328, -2.8375, -1.5094}, {-4.1562, -3.3375, -1.6028}, {2.487, -0.8674, 0.3801}, {-1.236, 1.0039, 1.5323}, {3.5269, 1.3417, 0.1365}, {-0.1721, 3.2295, 1.2838}, {-0.2922, -2.4101, -0.9964}, {3.2519, 4.9979, -0.654}, {2.6753, 3.5443, -1.4825}, {4.0832, 3.4679, -0.3569}, {-2.1218, -2.9722, -2.4157}, {-4.2413, -2.7702, 0.2316}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "DoubleBond", "StereoBond" -> {8, 16}, "Value" -> "Opposite", "Ligands" -> {7, 17}|>}}], "SMILES" -> "COc1ccc(cc1)S(=O)(=O)N/N=C/C(=O)O", "InChI" -> "InChI=1S/C9H10N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)11-10-6-9(12)13/h2-6,11H,1H3,(H,12,13)/b10-6+", "InChIKey" -> "BHAJEYKQHZPCHD-UXBLZVDNSA-N"|>, 267469 -> <|"Name" -> "esorubicin", "NCINumber" -> 267469, "CASNumber" -> "63521-85-7", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{2, 18}, "Single"], Bond[{2, 22}, "Single"], Bond[{3, 51}, "Single"], Bond[{4, 23}, "Single"], Bond[{4, 59}, "Single"], Bond[{5, 25}, "Single"], Bond[{5, 60}, "Single"], Bond[{6, 24}, "Double"], Bond[{7, 29}, "Single"], Bond[{7, 62}, "Single"], Bond[{8, 30}, "Double"], Bond[{9, 31}, "Double"], Bond[{10, 34}, "Single"], Bond[{10, 38}, "Single"], Bond[{11, 57}, "Single"], Bond[{11, 58}, "Single"], Bond[{12, 3}, "Single"], Bond[{12, 14}, "Single"], Bond[{12, 15}, "Single"], Bond[{12, 24}, "Single"], Bond[{13, 1}, "Single"], Bond[{13, 14}, "Single"], Bond[{13, 16}, "Single"], Bond[{13, 39}, "Single"], Bond[{14, 40}, "Single"], Bond[{14, 41}, "Single"], Bond[{15, 17}, "Single"], Bond[{15, 42}, "Single"], Bond[{15, 43}, "Single"], Bond[{16, 17}, "Aromatic"], Bond[{16, 23}, "Aromatic"], Bond[{17, 25}, "Aromatic"], Bond[{18, 1}, "Single"], Bond[{18, 19}, "Single"], Bond[{18, 44}, "Single"], Bond[{19, 20}, "Single"], Bond[{19, 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{{{1.8483, 0.0312, -0.7673}, {3.7937, -0.8877, -1.5527}, {1.3211, 4.7325, 0.1435}, {-0.167, -1.5375, -0.3331}, {-3.2802, 2.9851, -0.8299}, {1.6931, 3.6144, 2.6302}, {-0.8715, 1.6489, 2.7433}, {-2.2797, -2.9152, -1.132}, {-5.2461, 1.4438, -1.2585}, {-4.4528, -4.4816, -0.7502}, {5.6077, 0.0296, 1.5077}, {0.726, 3.4471, 0.4324}, {1.1202, 0.9644, 0.044}, {1.6715, 2.3821, -0.1182}, {-0.599, 3.3845, -0.3188}, {-0.354, 0.8462, -0.34}, {-1.1696, 1.9904, -0.4504}, {3.2392, -0.1364, -0.4708}, {3.4381, -0.9079, 0.8331}, {4.916, -1.1944, 1.0941}, {5.5661, -1.8133, -0.146}, {5.2015, -1.1143, -1.4589}, {-0.9571, -0.4274, -0.4827}, {0.665, 3.3918, 1.9738}, {-2.5391, 1.833, -0.7167}, {-2.3327, -0.583, -0.7346}, {-3.1215, 0.5595, -0.8405}, {6.0029, 0.1532, -1.7472}, {-0.6311, 3.0405, 2.6913}, {-2.9618, -1.9217, -0.9226}, {-4.5737, 0.4353, -1.0597}, {-4.443, -2.0422, -0.8988}, {-5.2164, -0.8858, -0.9942}, {-5.1059, -3.279, -0.8137}, {-6.6194, -0.954, -1.0303}, {-6.5044, -3.3486, -0.869}, {-7.2626, 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"Tetrahedral", "ChiralCenter" -> 13, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 20, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 22, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "C[C@H]1C[C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N", "InChI" -> "InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/t11-,12+,16-,18-,27-/m0/s1", "InChIKey" -> "ITSGNOIFAJAQHJ-BMFNZSJVSA-N"|>, 268242 -> <|"Name" -> "N,N-dibenzyldaunomycin", "NCINumber" -> 268242, "CASNumber" -> "70878-51-2", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", 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-> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 19, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)N(Cc6ccccc6)Cc7ccccc7)O", "InChI" -> "InChI=1S/C41H41NO10/c1-22-36(44)28(42(20-24-11-6-4-7-12-24)21-25-13-8-5-9-14-25)17-31(51-22)52-30-19-41(49,23(2)43)18-27-33(30)40(48)35-34(38(27)46)37(45)26-15-10-16-29(50-3)32(26)39(35)47/h4-16,22,28,30-31,36,44,46,48-49H,17-21H2,1-3H3", "InChIKey" -> "VUEZAPSQNPGLMR-UHFFFAOYSA-N"|>, 269148 -> <|"Name" -> "menogaril", "NCINumber" -> 269148, "CASNumber" -> "71628-96-1", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 12}, 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StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 14, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 15, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 22, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 26, "Direction" -> "Clockwise"|>}}], "SMILES" -> "C[C@]1(Cc2cc3c(c(c2[C@@H](C1)OC)O)C(=O)c4c(cc5c(c4C3=O)O[C@H]6[C@H]([C@@H]([C@H]([C@@]5(O6)C)O)N(C)C)O)O)O", "InChI" -> "InChI=1S/C28H31NO10/c1-27(36)8-10-6-11-16(21(32)15(10)14(9-27)37-5)22(33)17-13(30)7-12-24(18(17)20(11)31)38-26-23(34)19(29(3)4)25(35)28(12,2)39-26/h6-7,14,19,23,25-26,30,32,34-36H,8-9H2,1-5H3/t14-,19+,23+,25-,26-,27-,28-/m1/s1", "InChIKey" -> "LWYJUZBXGAFFLP-OCNCTQISSA-N"|>, 271674 -> <|"Name" -> "JM 82", "NCINumber" -> 271674, "CASNumber" -> "65296-81-3", "Molecule" -> Missing["NotAvailable"], "SMILES" -> "[H+].c1cc(c(cc1C(=O)[O-])C(=O)[O-])C(=O)[O-].C1CC[C@H]([C@@H](C1)N)N.[Pt+2]", "InChI" -> "InChI=1S/C9H6O6.C6H14N2.Pt/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;7-5-3-1-2-4-6(5)8;/h1-3H,(H,10,11)(H,12,13)(H,14,15);5-6H,1-4,7-8H2;/q;;+2/p-2/t;5-,6-;/m.1./s1", "InChIKey" -> "WQEBMDXDYKHCSG-JGHXHLRYSA-L"|>, 278214 -> <|"Name" -> "pyrrolizine dicarbamate", "NCINumber" -> 278214, "CASNumber" -> "74296-42-7", "Molecule" -> Molecule[{"Cl", "Cl", "O", "O", "O", "O", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", 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Bond[{17, 40}, "Single"], Bond[{18, 20}, "Aromatic"], Bond[{18, 21}, "Aromatic"], Bond[{19, 41}, "Single"], Bond[{19, 42}, "Single"], Bond[{20, 22}, "Aromatic"], Bond[{20, 43}, "Single"], Bond[{21, 23}, "Aromatic"], Bond[{21, 44}, "Single"], Bond[{22, 24}, "Aromatic"], Bond[{23, 24}, "Aromatic"], Bond[{23, 45}, "Single"], Bond[{27, 29}, "Single"], Bond[{27, 30}, "Single"], Bond[{27, 48}, "Single"], Bond[{28, 31}, "Single"], Bond[{28, 32}, "Single"], Bond[{28, 49}, "Single"], Bond[{29, 50}, "Single"], Bond[{29, 51}, "Single"], Bond[{29, 52}, "Single"], Bond[{30, 53}, "Single"], Bond[{30, 54}, "Single"], Bond[{30, 55}, "Single"], Bond[{31, 56}, "Single"], Bond[{31, 57}, "Single"], Bond[{31, 58}, "Single"], Bond[{32, 59}, "Single"], Bond[{32, 60}, "Single"], Bond[{32, 61}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{61, 3}, {{{-5.8761, -1.0822, -0.4335}, {-7.3939, 0.1989, 2.1418}, {2.6312, 2.1616, -0.8106}, {-0.4457, -1.1493, -0.6268}, {3.7886, 2.2709, 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1.1974}, {-3.3013, 0.0176, -0.5487}, {-3.2641, 2.5721, 2.9244}, {-5.5957, 1.9506, 3.4094}, {4.1363, 0.27, -0.3455}, {-0.2475, -3.0918, 0.8756}, {4.9339, 0.059, -3.1988}, {-1.3027, -4.9196, -1.1787}, {4.207, -2.0574, -2.1169}, {5.9313, -2.1236, -2.5218}, {5.4159, -1.8512, -0.8456}, {6.5569, 1.5625, -2.0633}, {7.3233, 0.019, -2.4749}, {6.8284, 0.3534, -0.8042}, {-3.3598, -4.0763, -0.0637}, {-3.0899, -5.7846, 0.3222}, {-2.7109, -4.5274, 1.5163}, {0.67, -5.6022, 0.1682}, {-0.696, -6.6962, 0.4475}, {-0.2725, -5.4681, 1.657}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "CC(C)NC(=O)OCc1c2n(c(c1COC(=O)NC(C)C)c3ccc(c(c3)Cl)Cl)CCC2", "InChI" -> "InChI=1S/C23H29Cl2N3O4/c1-13(2)26-22(29)31-11-16-17(12-32-23(30)27-14(3)4)21(28-9-5-6-20(16)28)15-7-8-18(24)19(25)10-15/h7-8,10,13-14H,5-6,9,11-12H2,1-4H3,(H,26,29)(H,27,30)", "InChIKey" -> "CCBHSPUYWZHDFX-UHFFFAOYSA-N"|>, 280594 -> <|"Name" -> "triciribine phosphate", "NCINumber" -> 280594, "CASNumber" -> "61966-08-3", "Molecule" -> Molecule[{"P", "O", "O", "O", "O", "O", "O", "O", "N", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 5}, "Single"], Bond[{1, 6}, "Single"], Bond[{1, 7}, "Single"], Bond[{1, 8}, "Double"], Bond[{2, 15}, "Single"], Bond[{2, 18}, "Single"], Bond[{3, 35}, "Single"], Bond[{4, 36}, "Single"], Bond[{5, 19}, "Single"], Bond[{6, 43}, "Single"], Bond[{7, 44}, "Single"], Bond[{9, 20}, "Aromatic"], Bond[{9, 21}, "Aromatic"], Bond[{10, 20}, "Aromatic"], Bond[{10, 26}, "Aromatic"], Bond[{11, 12}, "Aromatic"], Bond[{11, 24}, "Aromatic"], Bond[{11, 27}, "Single"], Bond[{12, 25}, "Aromatic"], Bond[{13, 24}, "Aromatic"], Bond[{13, 26}, "Aromatic"], Bond[{14, 25}, "Single"], Bond[{14, 41}, "Single"], Bond[{14, 42}, "Single"], Bond[{15, 9}, "Single"], Bond[{15, 16}, "Single"], Bond[{15, 28}, "Single"], Bond[{16, 3}, "Single"], Bond[{16, 17}, "Single"], Bond[{16, 29}, "Single"], Bond[{17, 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17, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, "Direction" -> "Clockwise"|>}}], "SMILES" -> "CN1c2c3c(cn(c3ncn2)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)C(=N1)N", "InChI" -> "InChI=1S/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/t6-,8-,9-,13-/m1/s1", "InChIKey" -> "URLYINUFLXOMHP-HTVVRFAVSA-N"|>, 281272 -> <|"Name" -> "fazarabine", "NCINumber" -> 281272, "CASNumber" -> "65886-71-7", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 12}, "Single"], Bond[{1, 13}, "Single"], Bond[{2, 24}, "Single"], Bond[{3, 25}, "Single"], Bond[{4, 14}, "Single"], Bond[{4, 27}, "Single"], Bond[{5, 15}, "Double"], Bond[{6, 15}, "Aromatic"], Bond[{6, 16}, "Aromatic"], Bond[{7, 15}, "Aromatic"], Bond[{7, 17}, "Aromatic"], Bond[{8, 16}, "Aromatic"], Bond[{8, 17}, "Aromatic"], Bond[{9, 17}, "Single"], Bond[{9, 28}, "Single"], Bond[{9, 29}, "Single"], Bond[{10, 2}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 18}, "Single"], Bond[{11, 3}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 19}, "Single"], Bond[{12, 14}, "Single"], Bond[{12, 21}, "Single"], Bond[{13, 6}, "Single"], Bond[{13, 10}, "Single"], Bond[{13, 20}, "Single"], Bond[{14, 22}, "Single"], Bond[{14, 23}, "Single"], Bond[{16, 26}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{29, 3}, {{{-0.4097, -1.165, -0.8893}, {-1.1352, 1.1913, 0.8534}, {-2.1919, -2.1972, 1.5322}, {-2.5241, -0.8096, -2.9807}, {2.102, -0.7745, 2.2648}, {1.3704, -0.0716, 0.2393}, {3.4047, 0.6778, 1.1324}, {2.4539, 1.7587, -0.6995}, {4.5451, 2.3485, 0.0786}, {-0.9374, -0.1817, 1.2191}, {-2.1451, -0.9853, 0.7735}, {-1.8459, -1.2772, -0.7058}, {0.1674, -0.859, 0.3929}, {-2.5408, -0.2895, -1.6507}, {2.2898, -0.0967, 1.2557}, {1.4607, 0.9442, 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"NMUSYJAQQFHJEW-ARQDHWQXSA-N"|>, 283162 -> <|"Name" -> "trimelamol", "NCINumber" -> 283162, "CASNumber" -> "64124-21-6", "Molecule" -> Molecule[{"O", "O", "O", "N", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 13}, "Single"], Bond[{1, 34}, "Single"], Bond[{2, 14}, "Single"], Bond[{2, 35}, "Single"], Bond[{3, 15}, "Single"], Bond[{3, 36}, "Single"], Bond[{4, 10}, "Single"], Bond[{4, 13}, "Single"], Bond[{4, 16}, "Single"], Bond[{5, 11}, "Single"], Bond[{5, 14}, "Single"], Bond[{5, 17}, "Single"], Bond[{6, 12}, "Single"], Bond[{6, 15}, "Single"], Bond[{6, 18}, "Single"], Bond[{7, 10}, "Aromatic"], Bond[{7, 11}, "Aromatic"], Bond[{8, 10}, "Aromatic"], Bond[{8, 12}, "Aromatic"], Bond[{9, 11}, "Aromatic"], Bond[{9, 12}, "Aromatic"], Bond[{13, 19}, "Single"], Bond[{13, 20}, "Single"], Bond[{14, 21}, "Single"], Bond[{14, 22}, "Single"], Bond[{15, 23}, "Single"], 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<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 7, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 8, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 9, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "C1=C[C@H]2[C@@H]3[C@H]([C@@H]1[C@@H]4[C@H]2C(=O)NC4=O)[C@@H]5[C@H]3C(=O)NC5=O", "InChI" -> "InChI=1S/C14H12N2O4/c17-11-7-3-1-2-4(8(7)12(18)15-11)6-5(3)9-10(6)14(20)16-13(9)19/h1-10H,(H,15,17,18)(H,16,19,20)/t3-,4+,5+,6-,7-,8+,9-,10+", "InChIKey" -> "DRCJGCOYHLTVNR-ZUIZSQJWSA-N"|>, 284751 -> <|"Name" -> "tocladesine", "NCINumber" -> 284751, "CASNumber" -> "41941-56-4", "Molecule" -> Molecule[{"Cl", "P", "O", "O", "O", "O", "O", "O", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 20}, "Single"], Bond[{2, 4}, "Single"], Bond[{2, 5}, "Single"], Bond[{2, 7}, "Single"], Bond[{2, 8}, "Double"], Bond[{3, 15}, "Single"], Bond[{3, 17}, "Single"], Bond[{4, 14}, "Single"], Bond[{5, 18}, "Single"], Bond[{6, 30}, "Single"], Bond[{7, 31}, "Single"], Bond[{9, 19}, "Aromatic"], Bond[{9, 20}, "Aromatic"], Bond[{10, 20}, "Aromatic"], Bond[{10, 21}, "Aromatic"], Bond[{11, 19}, "Aromatic"], Bond[{11, 23}, "Aromatic"], Bond[{12, 22}, "Aromatic"], Bond[{12, 23}, "Aromatic"], Bond[{13, 22}, "Single"], Bond[{13, 33}, "Single"], Bond[{13, 34}, "Single"], Bond[{14, 15}, "Single"], Bond[{14, 24}, "Single"], Bond[{15, 18}, "Single"], Bond[{15, 25}, "Single"], Bond[{16, 6}, "Single"], Bond[{16, 14}, "Single"], Bond[{16, 26}, "Single"], Bond[{17, 9}, "Single"], Bond[{17, 16}, "Single"], Bond[{17, 27}, "Single"], Bond[{18, 28}, "Single"], Bond[{18, 29}, "Single"], Bond[{19, 21}, "Aromatic"], Bond[{21, 22}, "Aromatic"], Bond[{23, 32}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{34, 3}, {{{1.5142, 4.0352, -0.7023}, {2.2583, -3.5199, 0.6474}, {0.9172, -0.0987, -1.3545}, {1.7319, -2.2216, 1.4477}, {1.2085, -3.7066, -0.5566}, {2.66, 0.3191, 1.473}, {1.9301, -4.7332, 1.6304}, {3.69, -3.4626, 0.2368}, {-0.0055, 1.8368, -0.3439}, {-1.1317, 3.7709, -0.4741}, {-1.8709, 0.3099, 0.0454}, {-3.997, 1.4913, 0.0607}, {-4.2016, 3.8234, -0.1828}, {1.0296, -1.2737, 0.6615}, {1.4584, -1.2924, -0.7949}, {1.3034, 0.1726, 1.0302}, {1.1025, 0.9097, -0.3167}, {1.001, -2.5975, -1.4335}, {-1.3304, 1.5209, -0.1725}, {0.0456, 3.1947, -0.5056}, {-2.0055, 2.7303, -0.2615}, {-3.4022, 2.6901, -0.1241}, {-3.2161, 0.3931, 0.1393}, {-0.0438, -1.4776, 0.749}, {2.553, -1.2373, -0.8755}, {0.6612, 0.5336, 1.8393}, {2.0179, 1.4438, -0.5871}, {1.5363, -2.7781, -2.3711}, {-0.0658, -2.5553, -1.6779}, {2.8201, -0.3943, 2.1231}, {2.4925, -5.5027, 1.4278}, {-3.7411, -0.5455, 0.2962}, {-5.1586, 3.6093, -0.429}, {-3.7613, 4.6121, -0.6441}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 2, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 14, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 15, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 17, "Direction" -> "Clockwise"|>}}], "SMILES" -> "c1nc(c2c(n1)n(c(n2)Cl)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O)N", "InChI" -> "InChI=1S/C10H11ClN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5-,6-,9-/m1/s1", "InChIKey" -> "CLLFEJLEDNXZNR-UUOKFMHZSA-N"|>, 286193 -> <|"Name" -> "tiazofurin", "NCINumber" -> 286193, "CASNumber" -> "60084-10-8", "Molecule" -> Molecule[{"O", "C", "C", "C", "S", "C", "C", "O", "C", "C", "O", "C", "O", "C", "O", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Double"], Bond[{2, 3}, "Single"], Bond[{2, 17}, "Single"], Bond[{3, 4}, "Aromatic"], Bond[{3, 16}, "Aromatic"], Bond[{4, 5}, "Aromatic"], Bond[{4, 20}, "Single"], Bond[{5, 6}, "Aromatic"], Bond[{6, 16}, "Aromatic"], Bond[{7, 6}, "Single"], Bond[{7, 8}, "Single"], Bond[{7, 14}, "Single"], Bond[{7, 21}, "Single"], Bond[{8, 9}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 12}, "Single"], Bond[{9, 23}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 24}, "Single"], Bond[{10, 25}, "Single"], Bond[{11, 27}, "Single"], Bond[{12, 13}, "Single"], Bond[{12, 14}, "Single"], Bond[{12, 26}, "Single"], Bond[{13, 28}, "Single"], Bond[{14, 15}, "Single"], Bond[{14, 22}, "Single"], Bond[{15, 29}, "Single"], Bond[{17, 18}, "Single"], Bond[{17, 19}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{29, 3}, {{{-3.8461, -2.7681, -1.8245}, {-2.9496, -1.9455, -1.6755}, {-1.933, -2.0171, -0.6258}, {-1.8596, -3.0358, 0.3049}, {-0.5314, 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<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 14, "Direction" -> "Clockwise"|>}}], "SMILES" -> "c1c(nc(s1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N", "InChI" -> "InChI=1S/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5-,6-,7-/m1/s1", "InChIKey" -> "FVRDYQYEVDDKCR-DBRKOABJSA-N"|>, 291643 -> <|"Name" -> "pyrimidine-5-glycodialdehyde", "NCINumber" -> 291643, "CASNumber" -> "86762-35-8", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{2, 14}, "Single"], Bond[{2, 27}, "Single"], Bond[{3, 12}, "Double"], Bond[{4, 15}, "Double"], Bond[{5, 16}, "Double"], Bond[{6, 17}, "Double"], Bond[{7, 12}, "Aromatic"], Bond[{7, 16}, "Aromatic"], Bond[{7, 24}, "Single"], Bond[{8, 13}, "Aromatic"], Bond[{8, 16}, "Aromatic"], Bond[{8, 25}, "Single"], Bond[{9, 1}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 15}, "Single"], Bond[{9, 18}, "Single"], Bond[{10, 12}, "Aromatic"], Bond[{10, 13}, "Aromatic"], Bond[{11, 1}, "Single"], Bond[{11, 14}, "Single"], Bond[{11, 17}, "Single"], Bond[{11, 19}, "Single"], Bond[{13, 20}, "Single"], Bond[{14, 21}, "Single"], Bond[{14, 22}, "Single"], Bond[{15, 23}, "Single"], Bond[{17, 26}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{27, 3}, {{{1.511, 0.3277, -0.226}, {1.4689, -1.1486, -2.8546}, {0.5383, -2.2186, 1.2797}, {1.5312, 0.8758, 3.2553}, {-3.9977, -2.1828, 1.3595}, {-0.2415, 2.8645, -1.2338}, {-1.7285, -2.208, 1.2354}, {-2.8861, -0.2105, 1.1912}, {0.7733, 0.6318, 0.961}, {-0.5279, -0.1077, 1.0724}, {0.888, 0.7366, -1.4469}, {-0.5101, -1.5881, 1.1966}, {-1.7234, 0.5, 1.0918}, {1.7388, 0.2322, -2.6191}, {1.6422, 0.3053, 2.1709}, {-2.9375, -1.5747, 1.2659}, {0.771, 2.2471, -1.5572}, {0.6157, 1.7162, 1.0079}, {-0.1125, 0.2959, -1.523}, {-1.8305, 1.5799, 1.0205}, {1.5109, 0.7723, -3.5438}, {2.8068, 0.3375, -2.3985}, {2.3537, -0.5291, 2.0425}, {-1.7366, -3.2119, 1.3226}, {-3.7815, 0.266, 1.2095}, {1.6888, 2.7845, -1.8514}, {2.1754, -1.4931, -3.4284}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 9, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "c1c(c(=O)[nH]c(=O)[nH]1)[C@@H](C=O)O[C@H](CO)C=O", "InChI" -> "InChI=1S/C9H10N2O6/c12-2-5(3-13)17-7(4-14)6-1-10-9(16)11-8(6)15/h1-2,4-5,7,13H,3H2,(H2,10,11,15,16)/t5-,7+/m0/s1", "InChIKey" -> "PWWIIFIZPARHSJ-CAHLUQPWSA-N"|>, 293015 -> <|"Name" -> "mitoflaxone ester", "NCINumber" -> 293015, "CASNumber" -> "87626-56-0", "Molecule" -> Molecule[{"O", "O", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 9}, "Single"], Bond[{1, 17}, "Single"], Bond[{2, 11}, "Aromatic"], Bond[{2, 18}, "Aromatic"], Bond[{3, 17}, "Double"], Bond[{4, 20}, "Double"], Bond[{5, 6}, "Single"], Bond[{5, 7}, "Single"], Bond[{5, 8}, "Single"], Bond[{6, 9}, "Single"], Bond[{6, 29}, "Single"], Bond[{6, 30}, "Single"], Bond[{7, 14}, "Single"], Bond[{7, 31}, "Single"], Bond[{7, 32}, "Single"], Bond[{8, 15}, "Single"], Bond[{8, 33}, "Single"], Bond[{8, 34}, "Single"], Bond[{9, 35}, "Single"], Bond[{9, 36}, "Single"], Bond[{10, 11}, "Aromatic"], Bond[{10, 12}, "Single"], Bond[{10, 16}, "Aromatic"], Bond[{11, 13}, "Aromatic"], Bond[{12, 17}, "Single"], Bond[{12, 37}, "Single"], Bond[{12, 38}, "Single"], Bond[{13, 19}, "Aromatic"], Bond[{13, 20}, "Aromatic"], Bond[{14, 39}, "Single"], Bond[{14, 40}, "Single"], Bond[{14, 41}, "Single"], Bond[{15, 42}, "Single"], Bond[{15, 43}, "Single"], Bond[{15, 44}, "Single"], Bond[{16, 21}, "Aromatic"], Bond[{16, 45}, "Single"], Bond[{18, 22}, "Aromatic"], Bond[{18, 23}, "Single"], Bond[{19, 21}, "Aromatic"], Bond[{19, 46}, "Single"], Bond[{20, 22}, "Aromatic"], Bond[{21, 47}, "Single"], Bond[{22, 48}, "Single"], Bond[{23, 24}, "Aromatic"], Bond[{23, 25}, "Aromatic"], Bond[{24, 26}, "Aromatic"], Bond[{24, 49}, "Single"], Bond[{25, 27}, "Aromatic"], Bond[{25, 50}, "Single"], Bond[{26, 28}, "Aromatic"], Bond[{26, 51}, "Single"], Bond[{27, 28}, "Aromatic"], Bond[{27, 52}, "Single"], Bond[{28, 53}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{53, 3}, {{{0.1301, -1.9005, 0.0282}, {-2.2366, 0.8891, 1.585}, {-1.741, -1.0881, -1.018}, {-5.8545, 2.7077, 1.9091}, {3.1925, -1.7157, -2.1212}, {2.3322, -2.0049, -0.9533}, {4.4006, -2.5633, -2.1065}, {3.5559, -0.2839, -2.1438}, {0.8654, -1.603, -1.1719}, {-3.2278, -1.2665, 1.4433}, {-3.3784, 0.1246, 1.5729}, {-1.858, -1.889, 1.2875}, {-4.6499, 0.6855, 1.6808}, {4.1049, -3.9962, -2.5425}, {4.0447, 0.1755, -3.5145}, {-4.3764, -2.0744, 1.4368}, {-1.1914, -1.562, -0.0333}, {-2.3527, 2.2679, 1.6607}, {-5.7876, -0.1249, 1.6759}, {-4.7732, 2.1466, 1.7894}, {-5.6475, -1.5065, 1.5557}, {-3.5213, 2.9183, 1.7493}, {-1.0586, 2.9808, 1.6157}, {-0.0242, 2.5035, 0.7944}, {-0.8131, 4.1166, 2.4031}, {1.215, 3.148, 0.7539}, {0.4253, 4.7634, 2.3596}, {1.4382, 4.2788, 1.5354}, {2.7246, -1.5287, -0.0444}, {2.322, -3.0772, -0.7255}, {4.8769, -2.5574, -1.1181}, {5.1458, -2.1826, -2.8127}, {4.3085, -0.0557, -1.3784}, {2.6817, 0.3342, -1.9114}, {0.4441, -2.1756, -2.0071}, {0.7753, -0.5323, -1.382}, {-1.9247, -2.9803, 1.366}, {-1.2211, -1.537, 2.1081}, {5.0417, -4.5556, -2.6382}, {3.6047, -4.0152, -3.5167}, {3.4783, -4.5306, -1.8232}, {4.1688, 1.2638, -3.5176}, {3.3217, -0.0798, -4.2963}, {5.0108, -0.2623, -3.7801}, {-4.2919, -3.1544, 1.3301}, {-6.7779, 0.3178, 1.7583}, {-6.5304, -2.1416, 1.5448}, {-3.6177, 3.9954, 1.7869}, {-0.1798, 1.6272, 0.1679}, {-1.5775, 4.5075, 3.0709}, {2.0034, 2.7674, 0.11}, {0.5989, 5.6437, 2.9735}, {2.4012, 4.782, 1.5037}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "CCN(CC)CCOC(=O)Cc1cccc2c1oc(cc2=O)c3ccccc3", "InChI" -> "InChI=1S/C23H25NO4/c1-3-24(4-2)13-14-27-22(26)15-18-11-8-12-19-20(25)16-21(28-23(18)19)17-9-6-5-7-10-17/h5-12,16H,3-4,13-15H2,1-2H3", "InChIKey" -> "ZMLZQKCBYPEYMG-UHFFFAOYSA-N"|>, 296934 -> <|"Name" -> "teroxirone", "NCINumber" -> 296934, "CASNumber" -> "2451-62-9", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 10}, "Single"], Bond[{1, 16}, "Single"], Bond[{2, 11}, "Single"], Bond[{2, 17}, "Single"], Bond[{3, 12}, "Single"], Bond[{3, 18}, "Single"], Bond[{4, 19}, "Double"], Bond[{5, 20}, "Double"], Bond[{6, 21}, "Double"], Bond[{7, 13}, "Single"], Bond[{7, 19}, "Aromatic"], Bond[{7, 20}, "Aromatic"], Bond[{8, 14}, "Single"], Bond[{8, 19}, "Aromatic"], Bond[{8, 21}, "Aromatic"], Bond[{9, 15}, "Single"], Bond[{9, 20}, "Aromatic"], Bond[{9, 21}, "Aromatic"], Bond[{10, 13}, "Single"], Bond[{10, 16}, "Single"], Bond[{10, 22}, "Single"], Bond[{11, 14}, "Single"], Bond[{11, 17}, "Single"], Bond[{11, 23}, "Single"], Bond[{12, 15}, "Single"], Bond[{12, 18}, "Single"], Bond[{12, 24}, "Single"], Bond[{13, 25}, "Single"], Bond[{13, 26}, "Single"], Bond[{14, 27}, "Single"], Bond[{14, 28}, "Single"], Bond[{15, 29}, "Single"], Bond[{15, 30}, "Single"], Bond[{16, 31}, "Single"], Bond[{16, 32}, "Single"], Bond[{17, 33}, "Single"], Bond[{17, 34}, "Single"], Bond[{18, 35}, "Single"], Bond[{18, 36}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{36, 3}, {{{-3.8439, -2.7373, 0.6019}, {3.8905, -2.2981, 0.5355}, {-0.001, 4.9323, 0.6783}, {0.0025, -2.416, -0.8888}, {-2.4828, 1.3963, -0.6642}, {2.0617, 1.6505, -0.778}, {-1.2748, -0.5247, -0.9003}, {1.0633, -0.3953, -0.9271}, {-0.2173, 1.5649, -0.8724}, {-2.9201, -1.6429, 0.5052}, {2.8431, -1.3207, 0.4506}, {-0.2996, 3.5327, 0.5645}, {-2.4997, -1.3202, -0.8962}, {2.3674, -1.0527, -0.9447}, {-0.3007, 3.0227, -0.8441}, {-2.5415, -2.9432, 1.1674}, {2.629, -2.6553, 1.1179}, {0.9617, 4.0225, 1.2292}, {-0.0659, -1.1857, -0.9131}, {-1.3906, 0.8455, -0.8147}, {1.0304, 0.9814, -0.8641}, {-3.1264, -0.7715, 1.1121}, {2.9526, -0.4301, 1.0549}, {-1.1138, 3.1552, 1.1683}, {-3.3027, -0.7624, -1.3917}, {-2.3442, -2.2357, -1.4796}, {3.0973, -0.4143, -1.4556}, {2.302, -1.9826, -1.5222}, {-1.2214, 3.3481, -1.3421}, {0.5345, 3.4462, -1.4151}, {-2.4656, -2.9686, 2.2471}, {-1.8767, -3.6262, 0.6525}, {2.5704, -2.6881, 2.1985}, {2.0428, -3.4128, 0.6117}, {1.0321, 3.9644, 2.3079}, {1.9073, 3.9218, 0.7102}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Clockwise"|>}}], "SMILES" -> "C1C(O1)Cn2c(=O)n(c(=O)n(c2=O)CC3CO3)CC4CO4", "InChI" -> "InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2", "InChIKey" -> "OUPZKGBUJRBPGC-UHFFFAOYSA-N"|>, 301739 -> <|"Name" -> "mitoxantrone", "NCINumber" -> 301739, "CASNumber" -> "65271-80-9", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 17}, "Double"], Bond[{2, 18}, "Double"], Bond[{3, 23}, "Single"], Bond[{3, 53}, "Single"], Bond[{4, 24}, "Single"], Bond[{4, 54}, "Single"], Bond[{5, 31}, "Single"], Bond[{5, 59}, "Single"], Bond[{6, 32}, "Single"], Bond[{6, 60}, "Single"], Bond[{7, 13}, "Single"], Bond[{7, 21}, "Single"], Bond[{7, 35}, "Single"], Bond[{8, 14}, "Single"], Bond[{8, 22}, "Single"], Bond[{8, 36}, "Single"], Bond[{9, 25}, "Single"], Bond[{9, 29}, "Single"], Bond[{9, 47}, "Single"], Bond[{10, 26}, "Single"], Bond[{10, 30}, "Single"], Bond[{10, 48}, "Single"], Bond[{11, 12}, "Aromatic"], Bond[{11, 13}, "Aromatic"], Bond[{11, 17}, "Single"], Bond[{12, 14}, "Aromatic"], Bond[{12, 18}, "Single"], Bond[{13, 19}, "Aromatic"], Bond[{14, 20}, "Aromatic"], Bond[{15, 16}, "Aromatic"], Bond[{15, 17}, "Single"], Bond[{15, 23}, "Aromatic"], Bond[{16, 18}, "Single"], Bond[{16, 24}, "Aromatic"], Bond[{19, 20}, "Aromatic"], Bond[{19, 33}, "Single"], Bond[{20, 34}, "Single"], Bond[{21, 25}, "Single"], Bond[{21, 37}, "Single"], Bond[{21, 38}, "Single"], Bond[{22, 26}, "Single"], Bond[{22, 39}, "Single"], Bond[{22, 40}, "Single"], Bond[{23, 27}, "Aromatic"], Bond[{24, 28}, "Aromatic"], Bond[{25, 41}, "Single"], Bond[{25, 42}, "Single"], Bond[{26, 43}, "Single"], Bond[{26, 44}, "Single"], Bond[{27, 28}, "Aromatic"], Bond[{27, 45}, "Single"], Bond[{28, 46}, "Single"], Bond[{29, 31}, "Single"], Bond[{29, 49}, "Single"], Bond[{29, 50}, "Single"], Bond[{30, 32}, "Single"], Bond[{30, 51}, "Single"], Bond[{30, 52}, "Single"], Bond[{31, 55}, "Single"], Bond[{31, 56}, "Single"], Bond[{32, 57}, "Single"], Bond[{32, 58}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{60, 3}, {{{-2.5844, -0.7553, 2.5964}, {2.3979, -0.9768, 2.701}, {-2.933, -3.2688, 1.5676}, {2.5638, -3.5139, 1.6838}, {-8.6513, 1.0968, -3.0442}, {8.8299, 0.274, -2.6824}, {-2.773, 1.7398, 1.2132}, {2.8657, 1.4855, 1.3259}, {-5.2755, 0.9755, -1.4976}, {5.3964, 0.4797, -1.2783}, {-0.7211, 0.4113, 1.6989}, {0.685, 0.3485, 1.7277}, {-1.3767, 1.6224, 1.3828}, {1.4592, 1.4947, 1.4395}, {-0.8314, -2.1263, 1.8561}, {0.5622, -2.1883, 1.8858}, {-1.4803, -0.8137, 2.0707}, {1.316, -0.9386, 2.1292}, {-0.5959, 2.7506, 1.099}, {0.7949, 2.6881, 1.1267}, {-3.2501, 1.2011, -0.0678}, {3.3436, 0.9, 0.0657}, {-1.5726, -3.3046, 1.6813}, {1.2022, -3.4281, 1.7401}, {-4.784, 1.329, -0.1563}, {4.885, 0.8836, 0.0413}, {-0.9317, -4.5384, 1.5624}, {0.4597, -4.6003, 1.5918}, {-6.7269, 1.1769, -1.5824}, {6.8626, 0.5424, -1.3024}, {-7.2367, 0.9379, -3.0074}, {7.4064, 0.2505, -2.7046}, {-1.0695, 3.6916, 0.8278}, {1.3615, 3.5822, 0.8765}, {-3.0782, 2.703, 1.3361}, {3.2517, 2.4177, 1.4603}, {-2.7909, 1.7634, -0.8914}, {-2.9695, 0.1473, -0.183}, {2.9735, 1.4997, -0.776}, {2.9709, -0.1235, -0.0615}, {-5.2461, 0.6852, 0.6023}, {-5.0649, 2.3643, 0.0743}, {5.253, 0.2027, 0.8188}, {5.2519, 1.8891, 0.2829}, {-1.5018, -5.4519, 1.4153}, {0.9522, -5.5611, 1.4671}, {-5.0687, -0.0097, -1.6695}, {5.1047, -0.4822, -1.4585}, {-6.9939, 2.1996, -1.288}, {-7.25, 0.5041, -0.8916}, {7.2128, 1.5365, -0.9973}, {7.2904, -0.1739, -0.5901}, {-3.3071, -4.115, 1.8631}, {2.8482, -4.3853, 2.0044}, {-6.7891, 1.6567, -3.7025}, {-6.9968, -0.0759, -3.3434}, {7.0585, 1.0056, -3.4179}, {7.0853, -0.7376, -3.0505}, {-8.9216, 0.9919, -3.9726}, {9.1275, 0.1402, -3.5985}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "c1cc(c2c(c1NCCNCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO", "InChI" -> "InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2", "InChIKey" -> "KKZJGLLVHKMTCM-UHFFFAOYSA-N"|>, 303812 -> <|"Name" -> "aphidicolin glycinate", "NCINumber" -> 303812, "CASNumber" -> "92803-82-2", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 59}, "Single"], Bond[{2, 60}, "Single"], Bond[{3, 25}, "Single"], Bond[{3, 27}, "Single"], Bond[{4, 24}, "Single"], Bond[{4, 61}, "Single"], Bond[{5, 27}, "Double"], Bond[{6, 28}, "Single"], Bond[{6, 64}, "Single"], Bond[{6, 65}, "Single"], Bond[{7, 8}, "Single"], Bond[{7, 11}, "Single"], Bond[{7, 14}, "Single"], Bond[{8, 10}, "Single"], Bond[{8, 19}, 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Bond[{22, 2}, "Single"], Bond[{22, 23}, "Single"], Bond[{22, 49}, "Single"], Bond[{23, 50}, "Single"], Bond[{23, 51}, "Single"], Bond[{24, 52}, "Single"], Bond[{24, 53}, "Single"], Bond[{25, 54}, "Single"], Bond[{25, 55}, "Single"], Bond[{26, 56}, "Single"], Bond[{26, 57}, "Single"], Bond[{26, 58}, "Single"], Bond[{27, 28}, "Single"], Bond[{28, 62}, "Single"], Bond[{28, 63}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{65, 3}, {{{-2.4669, -2.7464, -0.4242}, {5.7146, -0.0275, 1.1098}, {-4.9783, -1.8895, -0.9216}, {2.9447, 1.4632, 3.8141}, {-5.1511, 0.0832, -2.0844}, {-6.1386, -1.2884, -4.3381}, {0.002, -0.1339, -0.1223}, {1.593, 0.0589, -0.1334}, {-0.6644, 1.2631, -0.2149}, {1.9731, 0.9657, 1.1041}, {-0.6491, -0.7758, -1.3575}, {-2.1439, -0.4532, -1.116}, {-2.122, 1.0195, -0.6273}, {-0.4937, -0.9917, 1.1124}, {-0.3604, 2.1155, 1.0023}, {3.5275, 1.0905, 1.4308}, {-2.7376, -1.3866, -0.0345}, {1.1651, 2.2958, 1.1441}, {2.3235, -1.294, 0.0475}, {-2.0138, 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3.2561, 1.8939}, {5.1176, 2.6081, 1.4733}, {-3.0011, -3.3322, 0.1397}, {6.2475, 0.7611, 0.9092}, {3.3649, 2.3344, 3.9117}, {-6.6441, -2.6155, -2.7895}, {-4.9541, -2.7321, -3.3728}, {-5.4409, -0.5549, -4.4825}, {-6.0897, -1.9022, -5.1489}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 7, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 8, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 9, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 17, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 22, "Direction" -> "Clockwise"|>}}], "SMILES" -> "C[C@@]12CC[C@@H]([C@]([C@H]1CC[C@H]3[C@]24CC[C@]([C@@H](C3)C4)(COC(=O)CN)O)(C)CO)O", "InChI" -> "InChI=1S/C22H37NO5/c1-19(12-24)16-4-3-14-9-15-10-21(14,20(16,2)6-5-17(19)25)7-8-22(15,27)13-28-18(26)11-23/h14-17,24-25,27H,3-13,23H2,1-2H3/t14-,15+,16-,17+,19-,20-,21-,22-/m1/s1", "InChIKey" -> "IOASYARYEYRREA-LQAJYKIKSA-N"|>, 303861 -> <|"Name" -> "ethyl cysteinate methylcarbamate", "NCINumber" -> 303861, "CASNumber" -> "91868-78-9", "Molecule" -> Molecule[{"S", "O", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 8}, "Single"], Bond[{1, 12}, "Single"], Bond[{2, 9}, "Single"], Bond[{2, 10}, "Single"], Bond[{3, 9}, "Double"], Bond[{4, 12}, "Double"], Bond[{5, 17}, "Single"], Bond[{5, 18}, "Single"], Bond[{6, 12}, "Single"], Bond[{6, 13}, "Single"], Bond[{6, 24}, "Single"], Bond[{7, 5}, "Single"], Bond[{7, 8}, "Single"], Bond[{7, 9}, "Single"], Bond[{7, 14}, "Single"], Bond[{8, 15}, "Single"], Bond[{8, 16}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 19}, "Single"], Bond[{10, 20}, "Single"], Bond[{11, 21}, "Single"], Bond[{11, 22}, "Single"], Bond[{11, 23}, "Single"], Bond[{13, 25}, "Single"], Bond[{13, 26}, "Single"], Bond[{13, 27}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{27, 3}, {{{1.1311, -1.2914, 1.5123}, {-0.6351, 2.6092, -0.3796}, {0.7589, 0.9497, -1.1316}, {2.3613, -2.492, -0.4589}, {-2.3231, 0.5891, 0.489}, {1.2995, -3.8148, 1.1036}, {-0.8497, 0.4855, 0.6788}, {-0.4182, -0.9855, 0.5929}, {-0.1348, 1.3327, -0.3903}, {-0.0406, 3.4666, -1.3614}, {-0.6815, 4.8351, -1.2485}, {1.7058, -2.6333, 0.5585}, {1.5379, -5.069, 0.4432}, {-0.6061, 0.9124, 1.6593}, {-1.1711, -1.6332, 1.0573}, {-0.3151, -1.3053, -0.4503}, {-2.7926, 0.2309, 1.3196}, {-2.5613, 1.5831, 0.4398}, {1.0372, 3.5474, -1.1796}, {-0.2169, 3.0585, -2.3633}, {-0.2615, 5.5241, -1.9867}, {-0.5266, 5.2517, -0.2477}, {-1.7637, 4.7682, -1.4024}, {0.6994, -3.7674, 1.9143}, {0.7548, -5.2213, -0.3044}, {1.4989, -5.868, 1.1867}, {2.5134, -5.063, -0.0507}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 7, "Direction" -> "Clockwise"|>}}], "SMILES" -> "CCOC(=O)[C@H](CSC(=O)NC)N", "InChI" -> "InChI=1S/C7H14N2O3S/c1-3-12-6(10)5(8)4-13-7(11)9-2/h5H,3-4,8H2,1-2H3,(H,9,11)/t5-/m0/s1", "InChIKey" -> "LPGKOEYCWNVAOK-YFKPBYRVSA-N"|>, 305884 -> <|"Name" -> "acodazole", "NCINumber" -> 305884, "CASNumber" -> "79152-85-5", "Molecule" -> Molecule[{"O", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 25}, "Double"], Bond[{2, 8}, "Single"], Bond[{2, 16}, "Single"], Bond[{2, 28}, "Single"], Bond[{3, 11}, "Aromatic"], Bond[{3, 18}, "Aromatic"], Bond[{3, 31}, "Single"], Bond[{4, 10}, "Aromatic"], Bond[{4, 15}, "Aromatic"], Bond[{5, 9}, "Aromatic"], Bond[{5, 18}, "Aromatic"], Bond[{6, 17}, "Single"], Bond[{6, 24}, "Single"], Bond[{6, 25}, "Single"], Bond[{7, 8}, "Aromatic"], Bond[{7, 9}, "Aromatic"], Bond[{7, 10}, "Aromatic"], Bond[{8, 12}, "Aromatic"], Bond[{9, 11}, "Aromatic"], Bond[{10, 13}, "Aromatic"], Bond[{11, 14}, "Aromatic"], Bond[{12, 15}, "Aromatic"], Bond[{12, 27}, "Single"], Bond[{13, 14}, "Aromatic"], Bond[{13, 29}, "Single"], Bond[{14, 30}, "Single"], Bond[{15, 23}, "Single"], Bond[{16, 19}, "Aromatic"], Bond[{16, 20}, "Aromatic"], Bond[{17, 21}, "Aromatic"], Bond[{17, 22}, "Aromatic"], Bond[{18, 34}, "Single"], Bond[{19, 21}, "Aromatic"], Bond[{19, 32}, "Single"], Bond[{20, 22}, "Aromatic"], Bond[{20, 33}, "Single"], Bond[{21, 35}, "Single"], Bond[{22, 36}, "Single"], Bond[{23, 37}, "Single"], Bond[{23, 38}, "Single"], Bond[{23, 39}, "Single"], Bond[{24, 40}, "Single"], Bond[{24, 41}, "Single"], Bond[{24, 42}, "Single"], Bond[{25, 26}, "Single"], Bond[{26, 43}, "Single"], Bond[{26, 44}, "Single"], Bond[{26, 45}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{45, 3}, {{{3.1602, -3.2161, -5.0136}, {0.5259, -0.0777, 1.6226}, {-4.1241, -1.3657, 2.3941}, {-1.6135, 3.4929, 2.3358}, {-1.9249, -1.4293, 2.1238}, {1.954, -1.8727, -3.5773}, {-1.5894, 1.0913, 2.1752}, {-0.195, 1.1106, 1.9359}, {-2.3425, -0.113, 2.2271}, {-2.2628, 2.3169, 2.356}, {-3.7176, -0.0556, 2.4156}, {0.4594, 2.3403, 1.8995}, {-3.6407, 2.312, 2.5471}, {-4.4109, 1.1397, 2.5741}, {-0.2738, 3.4976, 2.1243}, {0.9219, -0.4582, 0.3106}, {1.6658, -1.3812, -2.268}, {-3.0185, -2.1491, 2.2193}, {1.6044, -1.6684, 0.1482}, {0.6369, 0.2981, -0.828}, {1.9664, -2.128, -1.1243}, {0.9892, -0.1657, -2.1016}, {0.4072, 4.8335, 2.0978}, {0.9551, -1.6228, -4.614}, {3.082, -2.6067, -3.9422}, {4.2906, -2.5816, -3.0353}, {1.526, 2.3844, 1.7039}, {-0.0106, -0.8753, 1.9982}, {-4.1429, 3.2704, 2.6735}, {-5.4852, 1.1763, 2.7166}, {-5.0736, -1.6952, 2.4921}, {1.8337, -2.2797, 1.0181}, {0.1036, 1.2413, -0.7514}, {-3.0741, -3.2289, 2.1705}, {2.4226, -3.1101, -1.1948}, {0.7352, 0.4556, -2.9559}, {0.6897, 5.09, 1.0725}, {-0.2576, 5.6152, 2.4793}, {1.3038, 4.8194, 2.7257}, {-0.0548, -1.6865, -4.1951}, {1.0227, -2.3543, -5.4243}, {1.1265, -0.6282, -5.0375}, {5.1907, -2.6152, -3.6584}, {4.2903, -3.4593, -2.3855}, {4.3489, -1.6613, -2.4504}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "Cc1cc(c2c(n1)ccc3c2nc[nH]3)Nc4ccc(cc4)N(C)C(=O)C", "InChI" -> "InChI=1S/C20H19N5O/c1-12-10-18(19-16(23-12)8-9-17-20(19)22-11-21-17)24-14-4-6-15(7-5-14)25(3)13(2)26/h4-11H,1-3H3,(H,21,22)(H,23,24)", "InChIKey" -> "XJXLRNPVSQADMZ-UHFFFAOYSA-N"|>, 308847 -> <|"Name" -> "amonafide", "NCINumber" -> 308847, "CASNumber" -> "69408-81-7", "Molecule" -> Molecule[{"O", "O", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 10}, "Double"], Bond[{2, 12}, "Double"], Bond[{3, 7}, "Single"], Bond[{3, 10}, "Single"], Bond[{3, 12}, "Single"], Bond[{4, 13}, "Single"], Bond[{4, 20}, "Single"], Bond[{4, 21}, "Single"], Bond[{5, 17}, "Single"], Bond[{5, 37}, "Single"], Bond[{5, 38}, "Single"], Bond[{6, 8}, "Aromatic"], Bond[{6, 9}, "Aromatic"], Bond[{6, 11}, "Aromatic"], Bond[{7, 13}, "Single"], Bond[{7, 22}, "Single"], Bond[{7, 23}, "Single"], Bond[{8, 10}, "Single"], Bond[{8, 14}, "Aromatic"], Bond[{9, 12}, "Single"], Bond[{9, 15}, "Aromatic"], Bond[{11, 16}, "Aromatic"], Bond[{11, 18}, "Aromatic"], Bond[{13, 24}, "Single"], Bond[{13, 25}, "Single"], Bond[{14, 17}, "Aromatic"], Bond[{14, 26}, "Single"], Bond[{15, 19}, "Aromatic"], Bond[{15, 27}, "Single"], Bond[{16, 17}, "Aromatic"], Bond[{16, 28}, "Single"], Bond[{18, 19}, "Aromatic"], Bond[{18, 29}, "Single"], Bond[{19, 30}, "Single"], Bond[{20, 31}, "Single"], Bond[{20, 32}, "Single"], Bond[{20, 33}, "Single"], Bond[{21, 34}, "Single"], Bond[{21, 35}, "Single"], Bond[{21, 36}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{38, 3}, {{{2.0185, -0.3295, -0.4995}, {-2.0014, 1.952, -0.4659}, {0.0416, 0.8696, -0.6032}, {1.7595, 3.6577, 1.3545}, {0.7994, -5.1947, -1.0274}, {-1.3412, -1.5629, -0.8083}, {0.7684, 2.1273, -0.4162}, {0.0543, -1.5778, -0.7439}, {-2.0674, -0.368, -0.7528}, {0.7956, -0.304, -0.6169}, {-2.0332, -2.7878, -0.9381}, {-1.3516, 0.9191, -0.6026}, {1.0398, 2.3975, 1.0788}, {0.7638, -2.7862, -0.7927}, {-3.4661, -0.3766, -0.8294}, {-1.3039, -3.9892, -0.9829}, {0.0881, -4.0028, -0.8582}, {-3.4353, -2.7806, -1.0205}, {-4.1478, -1.5826, -0.9657}, {1.7529, 3.9223, 2.7968}, {3.1422, 3.6069, 0.8723}, {0.1895, 2.9545, -0.8438}, {1.7068, 2.0656, -0.9774}, {0.0636, 2.4329, 1.5811}, {1.5773, 1.548, 1.5211}, {1.8518, -2.7715, -0.7722}, {-4.0259, 0.5561, -0.7848}, {-1.8315, -4.9323, -1.1124}, {-3.986, -3.714, -1.1242}, {-5.2336, -1.59, -1.0273}, {0.7258, 4.015, 3.1674}, {2.2499, 4.8735, 3.0172}, {2.2547, 3.1301, 3.3648}, {3.6725, 4.5311, 1.1296}, {3.6988, 2.764, 1.2976}, {3.1783, 3.5341, -0.2189}, {1.7406, -5.1766, -0.6442}, {0.2913, -6.0297, -0.7518}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "CN(C)CCN1C(=O)c2cccc3c2c(cc(c3)N)C1=O", "InChI" -> "InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3", "InChIKey" -> "UPALIKSFLSVKIS-UHFFFAOYSA-N"|>, 312887 -> <|"Name" -> "fludarabine phosphate", "NCINumber" -> 312887, "CASNumber" -> "75607-67-9", "Molecule" -> Molecule[{"P", "F", "O", "O", "O", "O", "O", "O", "O", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 6}, "Single"], Bond[{1, 7}, "Single"], Bond[{1, 8}, "Single"], Bond[{1, 9}, "Double"], Bond[{2, 24}, "Single"], Bond[{3, 17}, "Single"], Bond[{3, 18}, "Single"], Bond[{4, 31}, "Single"], Bond[{5, 32}, "Single"], Bond[{6, 19}, "Single"], Bond[{7, 36}, "Single"], Bond[{8, 37}, "Single"], Bond[{10, 20}, "Aromatic"], Bond[{10, 21}, "Aromatic"], Bond[{11, 21}, "Aromatic"], Bond[{11, 22}, "Aromatic"], Bond[{12, 20}, "Aromatic"], Bond[{12, 24}, "Aromatic"], Bond[{13, 23}, "Aromatic"], Bond[{13, 24}, "Aromatic"], Bond[{14, 23}, "Single"], Bond[{14, 34}, "Single"], Bond[{14, 35}, "Single"], Bond[{15, 4}, "Single"], Bond[{15, 16}, "Single"], Bond[{15, 25}, "Single"], Bond[{16, 5}, "Single"], Bond[{16, 18}, "Single"], Bond[{16, 26}, "Single"], Bond[{17, 10}, "Single"], Bond[{17, 15}, "Single"], Bond[{17, 27}, "Single"], Bond[{18, 19}, "Single"], Bond[{18, 28}, "Single"], Bond[{19, 29}, "Single"], Bond[{19, 30}, "Single"], Bond[{20, 22}, "Aromatic"], Bond[{21, 33}, "Single"], Bond[{22, 23}, "Aromatic"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{37, 3}, {{{-0.2501, -3.6806, -2.3749}, {-3.5307, 0.0641, -0.7209}, {1.5285, 0.076, -0.5645}, {0.1702, -0.4388, 2.2175}, {3.6324, -1.0397, 1.4381}, {0.5042, -2.367, -1.8732}, {-0.2465, -3.5193, -3.9602}, {-1.7895, -3.4389, -2.0427}, {0.2684, -4.9759, -1.8541}, {0.5872, 1.9362, 0.5737}, {-0.22, 4.0072, 0.7862}, {-1.4435, 0.7782, -0.139}, {-3.332, 2.2937, -0.2667}, {-3.1888, 4.598, 0.1778}, {1.4933, -0.0603, 1.844}, {2.2259, -1.2718, 1.2962}, {1.571, 0.8781, 0.6305}, {1.8256, -1.289, -0.1864}, {0.6017, -2.1653, -0.4673}, {-0.7366, 1.8561, 0.2328}, {0.8493, 3.2479, 0.8871}, {-1.2155, 3.1499, 0.3684}, {-2.5761, 3.3535, 0.0857}, {-2.7346, 1.0857, -0.3661}, {1.9755, 0.3978, 2.7143}, {1.9834, -2.2041, 1.8156}, {2.5579, 1.36, 0.6171}, {2.662, -1.6118, -0.8172}, {0.7134, -3.135, 0.0287}, {-0.3261, -1.6966, -0.1311}, {0.2149, -0.8715, 3.0886}, {4.1011, -1.7905, 1.0284}, {1.8328, 3.5924, 1.1825}, {-4.1886, 4.5274, 0.3139}, {-2.6776, 5.2589, 0.7525}, {-0.5555, -2.6298, -4.2111}, {-2.2871, -4.2752, -2.1042}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 15, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 17, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, "Direction" -> "Clockwise"|>}}], "SMILES" -> "c1nc2c(nc(nc2n1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)F)N", "InChI" -> "InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1", "InChIKey" -> "GIUYCYHIANZCFB-FJFJXFQQSA-N"|>, 314055 -> <|"Name" -> "SR2555", "NCINumber" -> 314055, "CASNumber" -> "74141-74-5", "Molecule" -> Molecule[{"O", "O", "O", Atom["O", "FormalCharge" -> -1], "O", "N", "N", "N", Atom["N", "FormalCharge" -> 1], "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 13}, "Double"], Bond[{2, 14}, "Single"], Bond[{2, 31}, "Single"], Bond[{3, 15}, "Single"], Bond[{3, 32}, "Single"], Bond[{4, 9}, "Single"], Bond[{5, 9}, "Double"], Bond[{6, 10}, "Single"], Bond[{6, 11}, "Single"], Bond[{6, 13}, "Single"], Bond[{7, 12}, "Single"], Bond[{7, 16}, "Aromatic"], Bond[{7, 17}, "Aromatic"], Bond[{8, 16}, "Aromatic"], Bond[{8, 18}, "Aromatic"], Bond[{9, 16}, "Single"], Bond[{10, 14}, "Single"], Bond[{10, 19}, "Single"], Bond[{10, 20}, "Single"], Bond[{11, 15}, "Single"], Bond[{11, 21}, "Single"], Bond[{11, 22}, "Single"], Bond[{12, 13}, "Single"], Bond[{12, 23}, "Single"], Bond[{12, 24}, "Single"], Bond[{14, 25}, "Single"], Bond[{14, 26}, "Single"], Bond[{15, 27}, "Single"], Bond[{15, 28}, "Single"], Bond[{17, 18}, "Aromatic"], Bond[{17, 29}, "Single"], Bond[{18, 30}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{32, 3}, {{{-0.6781, -2.4907, -0.6483}, {1.441, -2.1611, 3.1673}, {-1.4927, 2.8278, 1.9968}, {2.7589, -1.2222, -1.2498}, {1.4984, -2.0023, -2.8922}, {-0.8411, -0.6151, 0.6583}, {-0.0274, 0.4176, -2.2202}, {2.0066, 1.2697, -2.5756}, {1.9122, -1.1075, -2.1451}, {-0.4172, -1.4241, 1.8127}, {-0.827, 0.8496, 0.7944}, {-1.1006, -0.4911, -1.8533}, {-0.8544, -1.2718, -0.5731}, {1.1001, -1.6112, 1.8992}, {-1.3439, 1.4169, 2.1198}, {1.3157, 0.1798, -2.3089}, {-0.2052, 1.7455, -2.5389}, {1.0614, 2.2497, -2.7336}, {-0.8875, -2.4139, 1.7485}, {-0.8109, -0.9938, 2.7381}, {0.2029, 1.1884, 0.6298}, {-1.4278, 1.2875, -0.0068}, {-2.0365, 0.0701, -1.7659}, {-1.2188, -1.1903, -2.6889}, {1.6206, -0.6543, 1.7934}, {1.4525, -2.2879, 1.1145}, {-2.3188, 0.9882, 2.3724}, {-0.6416, 1.2176, 2.9349}, {-1.1806, 2.213, -2.579}, {1.3396, 3.267, -2.9819}, {2.3807, -2.4122, 3.1159}, {-1.7808, 3.1611, 2.8653}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "c1cn(c(n1)[N+](=O)[O-])CC(=O)N(CCO)CCO", "InChI" -> "InChI=1S/C9H14N4O5/c14-5-3-11(4-6-15)8(16)7-12-2-1-10-9(12)13(17)18/h1-2,14-15H,3-7H2", "InChIKey" -> "KGFGBSRVWKBWIC-UHFFFAOYSA-N"|>, 320846 -> <|"Name" -> "batracylin", "NCINumber" -> 320846, "CASNumber" -> "67199-66-0", "Molecule" -> Molecule[{"O", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 10}, "Double"], Bond[{2, 5}, "Single"], Bond[{2, 6}, "Single"], Bond[{2, 10}, "Single"], Bond[{3, 6}, "Double"], Bond[{3, 11}, "Single"], Bond[{4, 16}, "Single"], Bond[{4, 29}, "Single"], Bond[{4, 30}, "Single"], Bond[{5, 8}, "Single"], Bond[{5, 20}, "Single"], Bond[{5, 21}, "Single"], Bond[{6, 7}, "Single"], Bond[{7, 9}, "Aromatic"], Bond[{7, 13}, "Aromatic"], Bond[{8, 11}, "Aromatic"], Bond[{8, 12}, "Aromatic"], Bond[{9, 10}, "Single"], Bond[{9, 14}, "Aromatic"], Bond[{11, 15}, "Aromatic"], Bond[{12, 16}, "Aromatic"], Bond[{12, 22}, "Single"], Bond[{13, 18}, "Aromatic"], Bond[{13, 23}, "Single"], Bond[{14, 19}, "Aromatic"], Bond[{14, 24}, "Single"], Bond[{15, 17}, "Aromatic"], Bond[{15, 25}, "Single"], Bond[{16, 17}, "Aromatic"], Bond[{17, 26}, "Single"], Bond[{18, 19}, "Aromatic"], Bond[{18, 27}, "Single"], Bond[{19, 28}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{30, 3}, {{{1.3642, 2.3335, 2.2927}, {0.5019, 0.7846, 0.7794}, {-0.9508, -0.3233, -0.7184}, {2.9457, -4.2435, -1.7489}, {1.6231, -0.0997, 0.6034}, {-0.6716, 0.6255, 0.1064}, {-1.5435, 1.7191, 0.4969}, {1.2985, -1.2431, -0.3136}, {-0.8378, 2.497, 1.4029}, {0.4869, 1.8918, 1.5761}, {0.0433, -1.2947, -0.9391}, {2.2508, -2.2437, -0.5683}, {-2.8325, 2.0283, 0.1138}, {-1.3856, 3.6278, 1.9755}, {-0.2296, -2.3378, -1.8227}, {1.951, -3.3213, -1.4051}, {0.7242, -3.3297, -2.0708}, {-3.4086, 3.1699, 0.6807}, {-2.6921, 3.9621, 1.6034}, {2.4533, 0.4901, 0.1976}, {1.9193, -0.469, 1.5918}, {3.2336, -2.1777, -0.1078}, {-3.3706, 1.41, -0.5969}, {-0.823, 4.2284, 2.6824}, {-1.189, -2.3697, -2.3317}, {0.4944, -4.1111, -2.7899}, {-4.4235, 3.4529, 0.407}, {-3.1643, 4.8456, 2.0295}, {2.5818, -5.1261, -2.0953}, {3.6508, -4.3766, -1.0309}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "c1ccc2c(c1)C3=Nc4ccc(cc4CN3C2=O)N", "InChI" -> "InChI=1S/C15H11N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7H,8,16H2", "InChIKey" -> "SRIOCKJKFXAKHK-UHFFFAOYSA-N"|>, 321803 -> <|"Name" -> "nitroestrone", "NCINumber" -> 321803, "CASNumber" -> "14846-62-9", "Molecule" -> Molecule[{"O", "O", Atom["O", "FormalCharge" -> -1], "O", Atom["N", "FormalCharge" -> 1], "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 14}, "Double"], Bond[{2, 23}, "Single"], Bond[{2, 24}, "Single"], Bond[{3, 5}, "Single"], Bond[{4, 5}, "Double"], Bond[{5, 21}, "Single"], Bond[{6, 7}, "Single"], Bond[{6, 11}, "Single"], Bond[{6, 25}, "Single"], Bond[{7, 10}, "Single"], Bond[{7, 14}, "Single"], Bond[{7, 17}, "Single"], Bond[{8, 6}, "Single"], Bond[{8, 13}, "Single"], Bond[{8, 26}, "Single"], Bond[{9, 8}, "Single"], Bond[{9, 12}, "Single"], Bond[{9, 16}, "Single"], Bond[{9, 27}, "Single"], Bond[{10, 12}, "Single"], Bond[{10, 28}, "Single"], Bond[{10, 29}, "Single"], Bond[{11, 15}, "Single"], Bond[{11, 30}, "Single"], Bond[{11, 31}, "Single"], Bond[{12, 32}, "Single"], Bond[{12, 33}, "Single"], Bond[{13, 18}, "Single"], Bond[{13, 34}, "Single"], Bond[{13, 35}, "Single"], Bond[{14, 15}, "Single"], Bond[{15, 36}, "Single"], Bond[{15, 37}, "Single"], Bond[{16, 19}, "Aromatic"], Bond[{16, 20}, "Aromatic"], Bond[{17, 38}, "Single"], Bond[{17, 39}, "Single"], Bond[{17, 40}, "Single"], Bond[{18, 19}, "Single"], Bond[{18, 41}, "Single"], Bond[{18, 42}, "Single"], Bond[{19, 21}, "Aromatic"], Bond[{20, 22}, "Aromatic"], Bond[{20, 43}, "Single"], Bond[{21, 23}, "Aromatic"], Bond[{22, 23}, "Aromatic"], Bond[{22, 44}, "Single"], Bond[{24, 45}, "Single"], Bond[{24, 46}, "Single"], Bond[{24, 47}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{47, 3}, {{{2.2574, -2.9657, 4.1069}, {-2.0122, 1.4049, -4.9055}, {-0.4346, 3.8164, -2.9966}, {-2.6149, 3.6247, -2.7179}, {-1.469, 3.1615, -2.8092}, {0.753, -0.3766, 2.3492}, {1.7057, -1.579, 2.1869}, {0.446, 0.2738, 1.0009}, {-0.2925, -0.7714, 0.1104}, {0.975, -2.6467, 1.38}, {1.3775, 0.4445, 3.4716}, {0.5107, -2.0987, 0.0159}, {-0.4321, 1.5163, 1.1314}, {1.9366, -1.8736, 3.6581}, {1.7516, -0.6269, 4.5073}, {-0.7125, -0.1644, -1.229}, {3.0866, -1.2723, 1.5792}, {-0.5885, 2.1859, -0.2305}, {-0.8929, 1.2329, -1.3667}, {-1.0137, -0.9939, -2.329}, {-1.3216, 1.7342, -2.619}, {-1.4532, -0.4701, -3.5492}, {-1.6285, 0.9001, -3.6936}, {-3.4165, 1.2268, -5.1084}, {-0.2086, -0.7397, 2.7522}, {1.3827, 0.5776, 0.5161}, {-1.2398, -1.0239, 0.6121}, {0.1012, -3.0087, 1.9376}, {1.6156, -3.5236, 1.2256}, {0.6816, 1.1739, 3.8977}, {2.2639, 0.9897, 3.1301}, {1.3789, -1.9566, -0.6394}, {-0.1009, -2.8794, -0.4507}, {0.0034, 2.239, 1.8302}, {-1.4179, 1.2421, 1.5286}, {2.6724, -0.3716, 5.0358}, {0.9313, -0.797, 5.2107}, {3.6988, -2.1822, 1.5538}, {3.6494, -0.5398, 2.1677}, {3.0257, -0.8943, 0.5555}, {0.3437, 2.7123, -0.4721}, {-1.3832, 2.9361, -0.1426}, {-0.9134, -2.0747, -2.2601}, {-1.6481, -1.1397, -4.3832}, {-3.6781, 1.6935, -6.0627}, {-3.6799, 0.1655, -5.1669}, {-3.9956, 1.7186, -4.3192}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 6, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 7, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 8, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 9, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "C[C@]12CC[C@@H]3c4ccc(c(c4CC[C@H]3[C@@H]1CCC2=O)[N+](=O)[O-])OC", "InChI" -> "InChI=1S/C19H23NO4/c1-19-10-9-12-11-5-7-16(24-2)18(20(22)23)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1", "InChIKey" -> "QDFCXLJPTBSDPF-BFDPJXHCSA-N"|>, 322921 -> <|"Name" -> "pibenzimol", "NCINumber" -> 322921, "CASNumber" -> "23491-45-4", "Molecule" -> Molecule[{"C", "N", "C", "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{1, 33}, "Single"], Bond[{1, 34}, "Single"], Bond[{1, 35}, "Single"], Bond[{2, 3}, "Single"], Bond[{2, 7}, "Single"], Bond[{3, 4}, "Single"], Bond[{3, 36}, "Single"], Bond[{3, 37}, "Single"], Bond[{4, 5}, "Single"], Bond[{4, 38}, "Single"], Bond[{4, 39}, "Single"], Bond[{5, 6}, "Single"], Bond[{5, 8}, "Single"], Bond[{6, 7}, "Single"], Bond[{6, 40}, "Single"], Bond[{6, 41}, "Single"], Bond[{7, 42}, "Single"], Bond[{7, 43}, "Single"], Bond[{8, 9}, "Aromatic"], Bond[{8, 13}, "Aromatic"], Bond[{9, 10}, "Aromatic"], Bond[{9, 44}, "Single"], Bond[{10, 11}, "Aromatic"], Bond[{10, 45}, "Single"], Bond[{11, 12}, "Aromatic"], Bond[{11, 16}, "Aromatic"], Bond[{12, 13}, "Aromatic"], Bond[{12, 14}, "Aromatic"], Bond[{13, 46}, "Single"], Bond[{14, 15}, "Aromatic"], Bond[{15, 16}, "Aromatic"], Bond[{15, 17}, "Single"], Bond[{16, 47}, "Single"], Bond[{17, 18}, "Aromatic"], Bond[{17, 22}, "Aromatic"], Bond[{18, 19}, "Aromatic"], Bond[{18, 48}, "Single"], Bond[{19, 20}, "Aromatic"], Bond[{19, 49}, "Single"], Bond[{20, 21}, "Aromatic"], Bond[{20, 25}, "Aromatic"], Bond[{21, 22}, "Aromatic"], Bond[{21, 23}, "Aromatic"], Bond[{22, 50}, "Single"], Bond[{23, 24}, "Aromatic"], Bond[{24, 25}, "Aromatic"], Bond[{24, 26}, "Single"], Bond[{25, 51}, "Single"], Bond[{26, 27}, "Aromatic"], Bond[{26, 31}, "Aromatic"], Bond[{27, 28}, "Aromatic"], Bond[{27, 52}, "Single"], Bond[{28, 29}, "Aromatic"], Bond[{28, 53}, "Single"], Bond[{29, 30}, "Aromatic"], Bond[{29, 32}, "Single"], Bond[{30, 31}, "Aromatic"], Bond[{30, 54}, "Single"], Bond[{31, 55}, "Single"], Bond[{32, 56}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{56, 3}, {{{2.5618, -8.7143, -0.4935}, {2.0325, -7.3534, -0.4788}, {0.8229, -7.2511, -1.3277}, {0.1833, -5.8415, -1.2963}, {-0.1187, -5.4482, 0.1009}, {1.0907, -5.5139, 0.9529}, {1.6931, -6.9379, 0.9022}, {-0.8121, -4.2201, 0.1433}, {-2.2163, -4.2629, 0.1945}, {-3.0065, -3.1048, 0.2249}, {-2.3235, -1.8908, 0.1889}, {-0.9422, -1.7985, 0.127}, {-0.1711, -2.9706, 0.1026}, {-0.5438, -0.4862, 0.0927}, {-1.6463, 0.2425, 0.1347}, {-2.7455, -0.5865, 0.1997}, {-1.6983, 1.7115, 0.1204}, {-2.9092, 2.4268, 0.0967}, {-2.9463, 3.8308, 0.083}, {-1.7172, 4.4884, 0.0936}, {-0.5005, 3.8255, 0.1149}, {-0.4835, 2.4243, 0.1276}, {0.5394, 4.7197, 0.1202}, {-0.001, 5.9262, 0.1029}, {-1.3745, 5.8161, 0.0852}, {0.7398, 7.1948, 0.1013}, {0.1059, 8.4479, 0.0999}, {0.8554, 9.6313, 0.099}, {2.244, 9.5656, 0.0995}, {2.8939, 8.3401, 0.1012}, {2.144, 7.1616, 0.1022}, {3.0103, 10.6924, 0.0991}, {2.8402, -9.0057, -1.5123}, {1.8418, -9.4461, -0.1102}, {3.4726, -8.7775, 0.112}, {0.0724, -7.9856, -1.0052}, {1.0863, -7.4844, -2.3662}, {-0.737, -5.8659, -1.8933}, {0.8685, -5.1191, -1.7603}, {0.8277, -5.2787, 1.9914}, {1.8548, -4.7998, 0.6216}, {2.5992, -6.9493, 1.5197}, {0.9798, -7.6444, 1.3479}, {-2.7078, -5.2341, 0.2235}, {-4.0875, -3.1632, 0.2733}, {0.9049, -2.8776, 0.0324}, {-3.7061, -0.2885, 0.2485}, {-3.8633, 1.9071, 0.0837}, {-3.8876, 4.3692, 0.0638}, {0.4703, 1.9046, 0.1433}, {-2.0248, 6.5849, 0.0677}, {-0.9758, 8.5347, 0.1006}, {0.3401, 10.5867, 0.0983}, {3.9792, 8.2953, 0.102}, {2.6641, 6.2042, 0.1037}, {2.4274, 11.4686, 0.0991}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "CN1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)O", "InChI" -> "InChI=1S/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)", "InChIKey" -> "INAAIJLSXJJHOZ-UHFFFAOYSA-N"|>, 325014 -> <|"Name" -> "bactobolin", "NCINumber" -> 325014, "CASNumber" -> "72615-20-4", "Molecule" -> Molecule[{"C", "C", "C", "O", "N", "N", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "O", "O", "C", "Cl", "Cl", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{1, 4}, "Double"], Bond[{1, 5}, "Single"], Bond[{2, 3}, "Single"], Bond[{2, 6}, "Single"], Bond[{2, 26}, "Single"], Bond[{3, 28}, "Single"], Bond[{3, 29}, "Single"], Bond[{3, 30}, "Single"], Bond[{5, 27}, "Single"], Bond[{6, 31}, "Single"], Bond[{6, 32}, "Single"], Bond[{7, 8}, "Single"], Bond[{7, 16}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 18}, "Single"], Bond[{8, 22}, "Single"], Bond[{9, 5}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 33}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 15}, "Single"], Bond[{10, 25}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 20}, "Single"], Bond[{11, 38}, "Single"], Bond[{12, 13}, "Single"], Bond[{12, 19}, "Single"], Bond[{12, 39}, "Single"], Bond[{13, 14}, "Single"], Bond[{13, 41}, "Single"], Bond[{13, 42}, "Single"], Bond[{14, 15}, "Double"], Bond[{14, 17}, "Single"], Bond[{15, 16}, "Single"], Bond[{16, 21}, "Double"], Bond[{17, 44}, "Single"], Bond[{18, 34}, "Single"], Bond[{18, 35}, "Single"], Bond[{18, 36}, "Single"], Bond[{19, 43}, "Single"], Bond[{20, 40}, "Single"], Bond[{22, 23}, "Single"], Bond[{22, 24}, "Single"], Bond[{22, 37}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{44, 3}, {{{-0.4301, 0.0117, -1.7329}, {-1.6942, -0.3117, -2.5664}, {-2.6315, 0.8904, -2.5798}, {0.1727, 1.0727, -1.8568}, {0.0276, -1.0052, -0.9184}, {-2.4205, -1.4953, -2.0677}, {2.5159, 1.148, -0.2651}, {2.4875, -0.3101, -0.4198}, {1.1237, -0.9277, 0.0669}, {0.7049, -0.2423, 1.3868}, {-0.4715, -0.9386, 2.1198}, {-1.8296, -0.2408, 1.9573}, {-1.7338, 1.2735, 2.1834}, {-0.5498, 1.9177, 1.5184}, {0.5435, 1.2248, 1.1425}, {1.6556, 1.9106, 0.4454}, {-0.7071, 3.2767, 1.3226}, {3.6341, -0.8217, 0.495}, {-2.3899, -0.5487, 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-> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Clockwise"|>}}], "SMILES" -> "C[C@@H](C(=O)N[C@@H]1[C@@H]2[C@H]([C@@H](CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O)O)O)N", "InChI" -> "InChI=1S/C14H20Cl2N2O6/c1-4(17)11(22)18-10-8-7(5(19)3-6(20)9(8)21)12(23)24-14(10,2)13(15)16/h4,6,8-10,13,19-21H,3,17H2,1-2H3,(H,18,22)/t4-,6+,8-,9-,10+,14-/m0/s1", "InChIKey" -> "RBCHRRIVFAIGFI-RGBMRXMBSA-N"|>, 325319 -> <|"Name" -> "didemnin B", "NCINumber" -> 325319, "CASNumber" -> "77327-05-0", "Molecule" -> Molecule[{"N", "N", "C", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "N", "C", "O", "C", "C", "O", "C", "C", "C", "C", "C", "C", "O", "O", "O", "C", "O", "O", "O", "C", "O", "O", "C", "C", "C", "C", "C", "N", "C", "O", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "C", 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"CCCCS(=N)(=O)CC[C@@H](C(=O)O)N", "InChI" -> "InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14?/m0/s1", "InChIKey" -> "KJQFBVYMGADDTQ-CVSPRKDYSA-N"|>, 328426 -> <|"Name" -> "phyllanthoside", "NCINumber" -> 328426, "CASNumber" -> "63166-73-4", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 22}, "Single"], Bond[{2, 20}, "Single"], Bond[{2, 21}, "Single"], Bond[{3, 30}, "Single"], Bond[{4, 33}, "Single"], Bond[{5, 31}, "Single"], Bond[{6, 31}, "Double"], Bond[{7, 34}, "Single"], Bond[{7, 38}, "Single"], Bond[{8, 33}, "Double"], Bond[{10, 48}, "Single"], Bond[{11, 90}, "Single"], Bond[{12, 40}, "Single"], Bond[{12, 45}, "Single"], Bond[{13, 97}, "Single"], Bond[{14, 53}, "Single"], Bond[{15, 100}, "Single"], Bond[{16, 48}, "Double"], Bond[{17, 53}, "Double"], Bond[{18, 1}, "Single"], Bond[{18, 19}, "Single"], Bond[{18, 22}, "Single"], Bond[{19, 21}, "Single"], Bond[{19, 23}, "Single"], Bond[{19, 58}, "Single"], Bond[{20, 3}, "Single"], Bond[{20, 18}, "Single"], Bond[{20, 24}, "Single"], Bond[{21, 25}, "Single"], Bond[{21, 59}, "Single"], Bond[{22, 60}, "Single"], Bond[{22, 61}, "Single"], Bond[{23, 26}, "Single"], Bond[{23, 62}, "Single"], Bond[{23, 63}, "Single"], Bond[{24, 28}, "Single"], Bond[{24, 64}, "Single"], Bond[{24, 65}, "Single"], Bond[{25, 27}, "Single"], Bond[{25, 66}, "Single"], Bond[{25, 67}, "Single"], Bond[{26, 27}, "Single"], Bond[{26, 68}, "Single"], Bond[{26, 69}, "Single"], Bond[{27, 31}, "Single"], Bond[{27, 70}, "Single"], Bond[{28, 4}, "Single"], Bond[{28, 29}, "Single"], Bond[{28, 71}, "Single"], Bond[{29, 30}, "Single"], Bond[{29, 32}, "Single"], Bond[{29, 72}, "Single"], Bond[{30, 73}, "Single"], Bond[{30, 74}, "Single"], Bond[{32, 75}, "Single"], Bond[{32, 76}, "Single"], Bond[{32, 77}, "Single"], Bond[{33, 37}, "Single"], Bond[{34, 5}, "Single"], Bond[{34, 35}, "Single"], Bond[{34, 78}, "Single"], Bond[{35, 9}, "Single"], Bond[{35, 36}, "Single"], Bond[{35, 79}, "Single"], Bond[{36, 10}, "Single"], Bond[{36, 39}, "Single"], Bond[{36, 80}, "Single"], Bond[{37, 41}, "Double"], Bond[{37, 81}, "Single"], Bond[{38, 39}, "Single"], Bond[{38, 42}, "Single"], Bond[{38, 82}, "Single"], Bond[{39, 11}, "Single"], Bond[{39, 83}, "Single"], Bond[{40, 9}, "Single"], Bond[{40, 43}, "Single"], Bond[{40, 84}, "Single"], Bond[{41, 47}, "Single"], Bond[{41, 85}, "Single"], Bond[{42, 86}, "Single"], Bond[{42, 87}, "Single"], Bond[{42, 88}, "Single"], Bond[{43, 13}, "Single"], Bond[{43, 44}, "Single"], Bond[{43, 89}, "Single"], Bond[{44, 14}, "Single"], Bond[{44, 46}, "Single"], Bond[{44, 91}, "Single"], Bond[{45, 46}, "Single"], Bond[{45, 49}, "Single"], Bond[{45, 93}, "Single"], Bond[{46, 15}, "Single"], Bond[{46, 92}, "Single"], Bond[{47, 50}, "Aromatic"], Bond[{47, 51}, "Aromatic"], Bond[{48, 52}, "Single"], Bond[{49, 94}, "Single"], Bond[{49, 95}, "Single"], Bond[{49, 96}, "Single"], Bond[{50, 54}, "Aromatic"], Bond[{50, 98}, "Single"], Bond[{51, 55}, "Aromatic"], Bond[{51, 99}, "Single"], Bond[{52, 101}, "Single"], Bond[{52, 102}, "Single"], Bond[{52, 103}, "Single"], Bond[{53, 57}, "Single"], Bond[{54, 56}, "Aromatic"], Bond[{54, 104}, "Single"], Bond[{55, 56}, "Aromatic"], Bond[{55, 105}, "Single"], Bond[{56, 106}, "Single"], Bond[{57, 107}, "Single"], Bond[{57, 108}, "Single"], Bond[{57, 109}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{109, 3}, {{{3.0418, -2.7851, 1.4815}, {-0.166, -3.0581, 2.3774}, {0.2654, -0.7972, 2.6082}, {2.8725, -1.6513, 5.7623}, {-3.0551, -0.0938, -1.227}, {-0.7908, 0.2841, -1.1874}, {-4.5101, 1.5785, -0.5724}, {4.7276, -2.6816, 4.8683}, {-2.0431, 1.6131, -3.2906}, {-4.0598, 3.7358, -4.0521}, {-5.0859, 5.0567, -1.6674}, {-2.9093, 0.8955, -5.3646}, {0.4373, 2.0706, -4.4024}, {0.8947, 0.7563, -7.0069}, {-1.3926, 0.8795, -8.7339}, {-4.1327, 5.1621, -5.7758}, {3.126, 0.7773, -7.2015}, {1.7231, -2.2234, 1.2868}, {0.9231, -3.0049, 0.2801}, {0.8976, -2.08, 2.5517}, {-0.4288, -3.191, 0.9696}, {3.004, -1.4732, 0.9322}, {0.8481, -2.3634, -1.1008}, {1.5731, -2.4533, 3.8716}, {-1.552, -2.2405, 0.5514}, {-0.5046, -2.5736, -1.771}, {-1.6559, -1.9807, -0.9539}, {2.4073, -1.3125, 4.4411}, {1.5894, -0.0163, 4.5141}, {1.0324, 0.2781, 3.126}, {-1.7514, -0.4754, -1.1629}, {0.4635, -0.0638, 5.5554}, {4.0373, -2.345, 5.815}, {-3.2752, 1.3248, -1.2476}, {-3.3369, 1.8438, -2.7053}, {-3.7, 3.345, -2.6942}, {4.342, -2.6195, 7.234}, {-4.76, 2.9717, -0.4182}, {-4.9138, 3.64, -1.792}, {-1.9553, 1.7179, -4.7099}, {5.463, -3.2869, 7.5487}, {-6.0184, 3.1267, 0.4288}, {-0.5321, 1.2678, -5.0913}, {-0.3555, 1.3839, -6.6074}, {-2.8567, 1.0597, -6.7887}, {-1.4821, 0.6272, -7.3293}, {5.9146, -3.6439, 8.9049}, {-3.7467, 4.9143, -4.6371}, {-3.9824, 0.2256, -7.3898}, {7.0598, -4.4458, 9.0306}, {5.2742, -3.2154, 10.0756}, {-2.8269, 5.843, -3.9051}, {2.0799, 1.4077, -7.0753}, {7.5474, -4.8136, 10.2876}, {5.7612, -3.5843, 11.3341}, {6.8967, -4.383, 11.4397}, {2.0599, 2.9069, -7.0919}, {1.3755, -4.0011, 0.1752}, {-0.7809, -4.2162, 0.7997}, {3.2845, -1.3637, -0.1089}, {3.3737, -0.6705, 1.5522}, {1.6361, -2.7879, -1.7358}, {1.0668, -1.2925, -1.0447}, {2.1733, -3.3659, 3.7712}, {0.8084, -2.7299, 4.6109}, {-2.5017, -2.6682, 0.9026}, {-1.4877, -1.296, 1.1008}, {-0.4852, -2.135, -2.7761}, {-0.6725, -3.6505, -1.9012}, {-2.5838, -2.4234, -1.3404}, {3.2714, -1.1188, 3.7949}, {2.257, 0.802, 4.8133}, {0.3762, 1.1552, 3.1635}, {1.8301, 0.5335, 2.4245}, {0.8586, -0.2591, 6.5574}, {-0.059, 0.8986, 5.5931}, {-0.2816, -0.8319, 5.3272}, {-2.4761, 1.8299, -0.6879}, {-4.0917, 1.269, -3.256}, {-2.8271, 3.9165, -2.3633}, {3.6276, -2.2632, 7.9626}, {-3.9309, 3.4298, 0.1375}, {-5.8133, 3.2587, -2.2915}, {-2.0788, 2.7677, -4.9893}, {6.1195, -3.6131, 6.7414}, {-6.2494, 4.1785, 0.6213}, {-6.8802, 2.6603, -0.061}, {-5.8921, 2.6187, 1.3913}, {-0.3587, 0.2304, -4.7773}, {-4.6441, 5.3726, -0.8603}, {-0.3613, 2.4307, -6.9287}, {-1.3464, -0.4522, -7.1821}, {-3.0516, 2.1111, -7.0385}, {-4.0303, 0.3363, -8.4771}, {-3.8546, -0.8356, -7.1492}, {-4.9467, 0.5287, -6.9673}, {0.2774, 1.8961, -3.4509}, {7.5887, -4.7972, 8.1467}, {4.3897, -2.5868, 10.0381}, {-0.5348, 0.5177, -9.0278}, {-1.8488, 5.3744, -3.7712}, {-3.2515, 6.1576, -2.9524}, {-2.6829, 6.7449, -4.5094}, {8.4353, -5.4359, 10.3633}, {5.2518, -3.2447, 12.2323}, {7.2741, -4.6683, 12.4181}, {3.0865, 3.2718, -7.2034}, {1.4877, 3.2652, -7.9512}, {1.6714, 3.3147, -6.159}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 19, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 20, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 21, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 27, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 28, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 29, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 34, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 35, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 36, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 38, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 39, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 40, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 43, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 44, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 45, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 46, "Direction" -> "Clockwise"|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {37, 41}, "Value" -> "Opposite", "Ligands" -> {33, 47}|>}}], "SMILES" -> "C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)/C=C/c3ccccc3)[C@]4(CO4)[C@@H]5CC[C@@H](C[C@@H]5O2)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)OC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)OC(=O)C)O", "InChI" -> "InChI=1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-35(34(53-23(5)42)31(45)21(3)51-38)55-37-32(46)33(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3/b14-11+/t19-,20-,21-,25+,26-,27+,28+,30-,31-,32-,33+,34+,35-,37+,38+,39+,40+/m1/s1", "InChIKey" -> "VOTNXJVGRXZYOA-XFJWYURVSA-N"|>, 329680 -> <|"Name" -> "hepsulfam", "NCINumber" -> 329680, "CASNumber" -> "96892-57-8", "Molecule" -> Molecule[{"S", "S", "O", "O", "O", "O", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 3}, "Single"], Bond[{1, 5}, "Double"], Bond[{1, 6}, "Double"], Bond[{1, 9}, "Single"], Bond[{2, 4}, "Single"], Bond[{2, 7}, "Double"], Bond[{2, 8}, "Double"], Bond[{2, 10}, "Single"], Bond[{3, 16}, "Single"], Bond[{4, 17}, "Single"], Bond[{9, 32}, "Single"], Bond[{9, 33}, "Single"], Bond[{10, 34}, "Single"], Bond[{10, 35}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 13}, "Single"], Bond[{11, 18}, "Single"], Bond[{11, 19}, "Single"], Bond[{12, 14}, "Single"], Bond[{12, 20}, "Single"], Bond[{12, 21}, "Single"], Bond[{13, 15}, "Single"], Bond[{13, 22}, "Single"], Bond[{13, 23}, "Single"], Bond[{14, 16}, "Single"], Bond[{14, 24}, "Single"], Bond[{14, 25}, "Single"], Bond[{15, 17}, "Single"], Bond[{15, 26}, "Single"], Bond[{15, 27}, "Single"], Bond[{16, 28}, "Single"], Bond[{16, 29}, "Single"], Bond[{17, 30}, "Single"], Bond[{17, 31}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{35, 3}, {{{5.2077, -3.6969, 0.1813}, {-5.23, 3.652, 0.1685}, {3.6303, -3.3902, -0.0246}, {-4.4388, 2.2388, 0.1356}, {5.6563, -3.1382, 1.434}, {5.466, -5.0685, -0.1848}, {-6.6489, 3.3904, 0.1657}, {-4.6141, 4.5419, 1.1232}, {5.9568, -2.787, -1.0118}, {-4.9127, 4.3164, -1.3378}, {-0.4473, -0.6395, 0.1374}, {1.0753, -0.6632, 0.2789}, {-0.9874, 0.7819, 0.3027}, {1.6418, 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Bond[{12, 43}, "Single"], Bond[{13, 16}, "Single"], Bond[{13, 17}, "Single"], Bond[{13, 44}, "Single"], Bond[{14, 15}, "Single"], Bond[{14, 45}, "Single"], Bond[{15, 18}, "Single"], Bond[{15, 19}, "Single"], Bond[{15, 46}, "Single"], Bond[{16, 20}, "Single"], Bond[{16, 47}, "Single"], Bond[{17, 48}, "Single"], Bond[{17, 49}, "Single"], Bond[{17, 50}, "Single"], Bond[{18, 21}, "Double"], Bond[{18, 51}, "Single"], Bond[{19, 52}, "Single"], Bond[{19, 53}, "Single"], Bond[{19, 54}, "Single"], Bond[{20, 24}, "Aromatic"], Bond[{20, 25}, "Aromatic"], Bond[{21, 22}, "Single"], Bond[{21, 28}, "Single"], Bond[{22, 23}, "Single"], Bond[{22, 55}, "Single"], Bond[{23, 32}, "Single"], Bond[{23, 33}, "Single"], Bond[{23, 56}, "Single"], Bond[{24, 29}, "Aromatic"], Bond[{25, 31}, "Aromatic"], Bond[{25, 57}, "Single"], Bond[{26, 58}, "Single"], Bond[{26, 59}, "Single"], Bond[{26, 60}, "Single"], Bond[{27, 61}, "Single"], Bond[{27, 62}, "Single"], Bond[{27, 63}, "Single"], Bond[{28, 64}, "Single"], Bond[{28, 65}, "Single"], Bond[{28, 66}, "Single"], Bond[{29, 34}, "Aromatic"], Bond[{30, 67}, "Single"], Bond[{30, 68}, "Single"], Bond[{30, 69}, "Single"], Bond[{31, 34}, "Aromatic"], Bond[{32, 70}, "Single"], Bond[{32, 71}, "Single"], Bond[{32, 72}, "Single"], Bond[{33, 35}, "Double"], Bond[{33, 73}, "Single"], Bond[{34, 74}, "Single"], Bond[{35, 38}, "Single"], Bond[{35, 77}, "Single"], Bond[{37, 39}, "Single"], Bond[{38, 39}, "Double"], Bond[{38, 79}, "Single"], Bond[{39, 40}, "Single"], Bond[{40, 80}, "Single"], Bond[{40, 81}, "Single"], Bond[{40, 82}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{84, 3}, {{{0.3763, 0.9071, 1.0588}, {0.7609, -0.9828, -0.9374}, {2.6403, 3.4228, -2.0944}, {-1.1637, -5.7287, 1.7757}, {-0.2945, 2.1793, -1.2758}, {-1.1816, 7.6005, -1.2817}, {-1.9794, -6.8415, 3.5666}, {-3.6619, 2.2645, 0.5261}, {-2.9871, 3.1974, -1.4131}, {-0.5899, -5.1068, 3.9112}, {1.7148, 0.4403, 0.7964}, {2.3619, 1.439, -0.1898}, {2.2933, 2.9156, 0.2803}, {1.6917, -0.9909, 0.1639}, {1.2553, -2.1214, 1.1464}, {2.0641, 3.9312, -0.884}, {3.5981, 3.2516, 1.0221}, {1.2804, -3.4735, 0.446}, {2.1758, -2.213, 2.3666}, {0.6068, 4.3817, -1.0365}, {0.3299, -4.4329, 0.425}, {-0.9784, -4.4041, 1.2131}, {-2.2121, -4.0144, 0.3338}, {-0.4988, 3.5199, -1.1777}, {0.3602, 5.7711, -1.0612}, {0.0355, 0.9324, 2.4381}, {1.3498, -1.2596, -2.1984}, {0.5464, -5.6602, -0.4344}, {-1.8103, 4.0147, -1.321}, {2.7301, 4.3741, -3.1442}, {-0.9288, 6.2612, -1.2381}, {-3.4777, -4.8096, 0.6789}, {-2.5333, -2.5413, 0.5005}, {-2.0069, 5.3991, -1.374}, {-2.4813, -1.6296, -0.4832}, {-1.3124, -5.9261, 3.1051}, {-3.1389, 2.1162, -0.5786}, {-2.7707, -0.233, -0.2373}, {-2.8374, 0.7596, -1.1472}, {-2.7083, 0.6188, -2.6334}, {2.3154, 0.4483, 1.7127}, {3.4035, 1.143, -0.3704}, {1.864, 1.342, -1.1556}, {1.4934, 3.0585, 1.0157}, {2.7052, -1.2187, -0.1971}, {0.2358, -1.9103, 1.4802}, {2.6427, 4.8277, -0.6205}, {3.7689, 2.5534, 1.8483}, {3.554, 4.2602, 1.4472}, {4.4618, 3.2053, 0.35}, {2.1832, -3.6454, -0.1422}, {1.9208, -3.0773, 2.99}, {3.2252, -2.3157, 2.0675}, {2.0929, -1.3285, 3.0036}, {-0.8994, -3.6778, 2.0278}, {-1.9895, -4.2139, -0.7223}, {1.189, 6.4668, -0.9601}, {-0.974, 1.3405, 2.5317}, {0.7238, 1.5789, 2.9913}, {0.0409, -0.0736, 2.8622}, {2.1401, -0.5411, -2.4314}, {1.7535, -2.2753, -2.2203}, {0.5717, -1.1799, -2.9625}, {0.6891, -6.5479, 0.19}, {-0.3111, -5.8286, -1.0924}, {1.4293, -5.5651, -1.0755}, {3.2993, 3.9238, -3.9623}, {3.2572, 5.2738, -2.8123}, {1.7383, 4.6316, -3.5255}, {-3.3385, -5.8769, 0.4756}, {-3.7525, -4.6936, 1.7335}, {-4.3291, -4.475, 0.0748}, {-2.8255, -2.2303, 1.5028}, {-2.9985, 5.8223, -1.5041}, {-3.795, 3.7953, -1.2763}, {-0.2677, 1.7934, -0.3722}, {-2.1802, -1.9306, -1.4822}, {-0.3479, 8.0853, -1.1686}, {-2.9215, 0.0181, 0.8135}, {-2.78, -0.4206, -2.9654}, {-3.5154, 1.1571, -3.1423}, {-1.7533, 1.0124, -2.9907}, {-0.5691, -5.3847, 4.883}, {0.2308, -4.6556, 3.538}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 14, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 15, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 22, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 23, "Direction" -> "Clockwise"|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {18, 21}, "Value" -> "Together", "Ligands" -> {15, 22}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {33, 35}, "Value" -> "Opposite", "Ligands" -> {23, 38}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {38, 39}, "Value" -> "Opposite", "Ligands" -> {35, 37}|>}}], "SMILES" -> "CC1CC(C(C(/C=C(\\C(C(/C=C\\C=C(/C(=O)Nc2cc(cc(c2O)C1OC)O)\\C)C)OC(=O)N)/C)C)OC)OC", "InChI" -> "InChI=1S/C30H44N2O8/c1-16-10-9-11-17(2)29(35)32-23-15-21(33)14-22(25(23)34)27(38-7)20(5)13-24(37-6)28(39-8)19(4)12-18(3)26(16)40-30(31)36/h9-12,14-16,19-20,24,26-28,33-34H,13H2,1-8H3,(H2,31,36)(H,32,35)/b10-9-,17-11+,18-12-", "InChIKey" -> "SVSFCSOFEPJFSF-FOKZELFKSA-N"|>, 332598 -> <|"Name" -> "rhizoxin", "NCINumber" -> 332598, "CASNumber" -> "90996-54-6", "Molecule" -> Molecule[{"O", "C", "C", "C", "C", "O", "C", "C", "O", "C", "C", "C", "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "O", "C", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 18}, "Single"], Bond[{1, 2}, "Single"], Bond[{2, 22}, "Single"], Bond[{2, 18}, "Single"], Bond[{3, 2}, "Single"], Bond[{3, 4}, "Single"], Bond[{3, 23}, "Single"], Bond[{3, 56}, "Single"], Bond[{4, 5}, "Single"], Bond[{4, 57}, "Single"], Bond[{4, 58}, "Single"], Bond[{5, 6}, "Single"], Bond[{5, 24}, "Single"], Bond[{5, 47}, "Single"], Bond[{6, 7}, "Single"], Bond[{7, 8}, "Single"], Bond[{7, 28}, "Double"], Bond[{8, 10}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 50}, "Single"], Bond[{9, 10}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 51}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 59}, "Single"], Bond[{11, 60}, "Single"], Bond[{12, 17}, "Single"], Bond[{12, 13}, "Single"], Bond[{12, 48}, "Single"], Bond[{13, 14}, "Single"], Bond[{13, 61}, "Single"], Bond[{13, 62}, "Single"], Bond[{14, 15}, "Single"], Bond[{14, 21}, "Single"], Bond[{14, 46}, "Single"], Bond[{15, 16}, "Single"], Bond[{16, 17}, "Single"], Bond[{16, 29}, "Double"], Bond[{17, 63}, "Single"], Bond[{17, 64}, "Single"], Bond[{18, 19}, "Single"], Bond[{18, 49}, "Single"], Bond[{19, 20}, "Double"], Bond[{19, 65}, "Single"], Bond[{20, 21}, "Single"], Bond[{20, 66}, "Single"], Bond[{21, 30}, "Single"], Bond[{21, 67}, "Single"], Bond[{22, 68}, "Single"], Bond[{22, 69}, "Single"], Bond[{22, 70}, "Single"], Bond[{23, 71}, "Single"], Bond[{24, 25}, "Single"], Bond[{24, 31}, "Single"], Bond[{24, 72}, "Single"], Bond[{25, 32}, "Single"], Bond[{25, 26}, "Single"], Bond[{25, 73}, "Single"], Bond[{26, 27}, "Single"], Bond[{27, 74}, "Single"], Bond[{27, 75}, "Single"], Bond[{27, 76}, "Single"], Bond[{30, 77}, "Single"], Bond[{30, 78}, "Single"], Bond[{30, 79}, "Single"], Bond[{31, 80}, "Single"], Bond[{31, 81}, "Single"], Bond[{31, 82}, "Single"], Bond[{32, 43}, "Single"], Bond[{32, 33}, "Double"], Bond[{33, 34}, "Single"], Bond[{33, 52}, "Single"], Bond[{34, 35}, "Double"], Bond[{34, 53}, "Single"], Bond[{35, 36}, "Single"], Bond[{35, 54}, "Single"], Bond[{36, 37}, "Double"], Bond[{36, 44}, "Single"], Bond[{37, 38}, "Single"], Bond[{37, 55}, "Single"], Bond[{38, 42}, "Aromatic"], Bond[{38, 39}, "Aromatic"], Bond[{39, 40}, "Aromatic"], Bond[{40, 41}, "Aromatic"], Bond[{40, 45}, "Single"], Bond[{41, 42}, "Aromatic"], Bond[{42, 83}, "Single"], Bond[{43, 84}, "Single"], Bond[{43, 85}, "Single"], Bond[{43, 86}, "Single"], Bond[{44, 87}, "Single"], Bond[{44, 88}, "Single"], Bond[{44, 89}, "Single"], Bond[{45, 90}, "Single"], Bond[{45, 91}, "Single"], Bond[{45, 92}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{92, 3}, {{{4.3292, 3.3102, 2.6771}, {3.2249, 2.9438, 1.8212}, {2.2239, 1.997, 2.4698}, {1.1139, 1.5632, 1.4946}, {0.8681, 0.0316, 1.4819}, {1.1803, -0.4045, 0.1316}, {2.4833, -0.732, -0.0846}, {2.813, -0.6384, -1.5263}, {4.2109, -0.4947, -1.8363}, {3.4102, 0.6841, -1.9633}, {3.3486, 1.2288, -3.3578}, {4.0619, 2.5967, -3.4975}, {5.5292, 2.5339, -3.0722}, {6.1568, 3.8939, -2.7281}, {5.3235, 5.0451, -2.9953}, {3.9781, 5.027, -2.9306}, {3.336, 3.6906, -2.7272}, {4.6373, 2.3941, 1.6229}, {5.481, 2.6794, 0.4534}, {5.8022, 3.8378, -0.1477}, {6.7813, 4.0078, -1.3037}, {2.6593, 4.1672, 1.1531}, {1.6234, 2.6561, 3.5852}, {-0.6081, -0.3384, 1.7932}, {-0.8868, -1.8307, 1.4406}, {-0.0066, -2.6668, 2.2009}, {0.236, -3.9277, 1.5891}, {3.3339, -0.8902, 0.779}, {3.3178, 6.0581, -2.9976}, {8.0187, 3.1042, -1.1744}, {-0.9195, 0.0008, 3.2598}, {-2.341, -2.2423, 1.65}, {-3.1915, -2.2591, 0.6012}, {-4.5966, -2.5939, 0.6783}, {-5.3869, -2.7602, -0.3946}, {-6.8084, -3.0987, -0.3228}, {-7.3889, -3.7331, -1.3643}, {-8.7158, -4.2423, -1.4371}, {-9.439, -4.5833, -0.3249}, {-10.5595, -5.0689, -0.8172}, {-10.6206, -5.0818, -2.1852}, {-9.422, -4.5562, -2.5714}, {-2.7573, -2.6656, 3.0384}, {-7.5552, -2.6781, 0.9223}, {-11.7288, -5.6057, -0.0953}, {6.9898, 4.0233, -3.4322}, {1.5078, -0.4905, 2.2033}, {4.0383, 2.8702, -4.5619}, {4.8075, 1.3716, 1.9597}, {2.1894, -1.1892, -2.2167}, {3.4747, 1.4397, -1.1937}, {-2.8246, -1.9811, -0.3858}, {-5.0153, -2.7204, 1.673}, {-4.9525, -2.6897, -1.3901}, {-6.7768, -3.939, -2.2406}, {2.7477, 1.1245, 2.8738}, {1.3792, 1.8679, 0.4752}, {0.1888, 2.1024, 1.7306}, {2.2974, 1.3378, -3.6503}, {3.7987, 0.5178, -4.062}, {6.1037, 2.0774, -3.8898}, {5.6715, 1.8389, -2.2424}, {3.3078, 3.4999, -1.6555}, {2.3011, 3.7572, -3.0838}, {5.9361, 1.7731, 0.053}, {5.4011, 4.769, 0.2462}, {7.1539, 5.0382, -1.2048}, {3.4054, 4.9477, 0.991}, {1.8757, 4.6143, 1.7746}, {2.2115, 3.9186, 0.1891}, {2.3607, 3.0384, 4.0978}, {-1.2593, 0.2722, 1.1523}, {-0.645, -1.9642, 0.3771}, {0.913, -4.4947, 2.2337}, {0.7175, -3.7942, 0.6154}, {-0.6916, -4.4962, 1.4766}, {7.7825, 2.0443, -1.3102}, {8.4885, 3.2221, -0.1915}, {8.7669, 3.372, -1.9287}, {-0.357, -0.641, 3.9461}, {-1.9851, -0.11, 3.4759}, {-0.6696, 1.0375, 3.5008}, {-9.246, -4.4896, -3.6342}, {-1.92, -2.6788, 3.7418}, {-3.1693, -3.6805, 3.0235}, {-3.5096, -1.9808, 3.4431}, {-7.1974, -1.7069, 1.2848}, {-7.4267, -3.4171, 1.7193}, {-8.6246, -2.5345, 0.7438}, {-11.5615, -5.5732, 0.9858}, {-11.9119, -6.6457, -0.3806}, {-12.6228, -5.0175, -0.3209}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 2, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 3, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 5, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 8, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 14, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 21, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 24, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 25, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {19, 20}, "Value" -> "Opposite", "Ligands" -> {18, 21}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {32, 33}, "Value" -> "Opposite", "Ligands" -> {25, 34}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {34, 35}, "Value" -> "Opposite", "Ligands" -> {33, 36}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {36, 37}, "Value" -> "Opposite", "Ligands" -> {35, 38}|>}}], "SMILES" -> "Cc1nc(co1)/C=C(\\C)/C=C/C=C(\\C)/[C@@H]([C@@H](C)[C@@H]2C[C@@H]([C@@]3([C@H](O3)/C=C/[C@H]([C@H]4C[C@@H](C[C@H]5[C@@H](O5)C(=O)O2)CC(=O)O4)C)C)O)OC", "InChI" -> "InChI=1S/C35H47NO9/c1-19(13-25-18-41-23(5)36-25)9-8-10-21(3)32(40-7)22(4)27-17-29(37)35(6)30(45-35)12-11-20(2)26-14-24(16-31(38)42-26)15-28-33(43-28)34(39)44-27/h8-13,18,20,22,24,26-30,32-33,37H,14-17H2,1-7H3/b9-8+,12-11+,19-13+,21-10+/t20-,22+,24+,26-,27+,28+,29+,30-,32+,33-,35-/m1/s1", "InChIKey" -> "OWPCHSCAPHNHAV-QIPOKPRISA-N"|>, 333856 -> <|"Name" -> "tetrocarcin A", "NCINumber" -> 333856, "CASNumber" -> "73666-84-9", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", Atom["O", "FormalCharge" -> -1], "O", "O", "O", "O", "O", "O", "O", Atom["N", "FormalCharge" -> 1], "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{2, 38}, "Double"], Bond[{3, 43}, "Single"], Bond[{3, 53}, "Single"], Bond[{4, 46}, "Single"], Bond[{4, 49}, "Single"], Bond[{6, 48}, "Double"], Bond[{7, 49}, "Single"], Bond[{7, 135}, "Single"], Bond[{8, 71}, "Single"], Bond[{10, 140}, "Single"], Bond[{11, 63}, "Single"], Bond[{11, 73}, "Single"], Bond[{12, 65}, "Single"], Bond[{12, 75}, "Single"], Bond[{13, 67}, "Double"], Bond[{15, 71}, "Double"], Bond[{16, 80}, "Single"], Bond[{16, 85}, "Single"], Bond[{17, 25}, "Single"], Bond[{18, 25}, "Double"], Bond[{20, 82}, "Single"], Bond[{20, 90}, "Single"], Bond[{21, 175}, "Single"], Bond[{22, 82}, "Double"], Bond[{23, 87}, "Single"], Bond[{23, 91}, "Single"], Bond[{24, 189}, "Single"], Bond[{26, 82}, "Single"], Bond[{26, 165}, "Single"], Bond[{27, 28}, "Single"], Bond[{27, 94}, "Single"], Bond[{28, 31}, "Single"], Bond[{28, 35}, "Single"], Bond[{28, 95}, "Single"], Bond[{29, 27}, "Single"], Bond[{29, 36}, 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"Single"], Bond[{44, 115}, "Single"], Bond[{44, 116}, "Single"], Bond[{45, 52}, "Single"], Bond[{45, 117}, "Single"], Bond[{46, 48}, "Single"], Bond[{46, 51}, "Single"], Bond[{46, 57}, "Single"], Bond[{47, 50}, "Single"], Bond[{47, 118}, "Single"], Bond[{47, 119}, "Single"], Bond[{50, 5}, "Single"], Bond[{50, 54}, "Single"], Bond[{50, 120}, "Single"], Bond[{51, 55}, "Single"], Bond[{51, 58}, "Single"], Bond[{51, 121}, "Single"], Bond[{52, 56}, "Single"], Bond[{52, 122}, "Single"], Bond[{52, 123}, "Single"], Bond[{53, 54}, "Single"], Bond[{53, 62}, "Single"], Bond[{53, 124}, "Single"], Bond[{54, 8}, "Single"], Bond[{54, 125}, "Single"], Bond[{55, 10}, "Single"], Bond[{55, 60}, "Single"], Bond[{55, 126}, "Single"], Bond[{56, 9}, "Single"], Bond[{56, 59}, "Single"], Bond[{56, 127}, "Single"], Bond[{57, 61}, "Double"], Bond[{57, 128}, "Single"], Bond[{58, 59}, "Double"], Bond[{58, 129}, "Single"], Bond[{59, 64}, "Single"], Bond[{60, 61}, "Single"], Bond[{60, 130}, "Single"], Bond[{60, 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Bond[{76, 153}, "Single"], Bond[{76, 154}, "Single"], Bond[{76, 155}, "Single"], Bond[{77, 156}, "Single"], Bond[{77, 157}, "Single"], Bond[{77, 158}, "Single"], Bond[{78, 159}, "Single"], Bond[{78, 160}, "Single"], Bond[{78, 161}, "Single"], Bond[{79, 162}, "Single"], Bond[{79, 163}, "Single"], Bond[{79, 164}, "Single"], Bond[{80, 14}, "Single"], Bond[{80, 81}, "Single"], Bond[{80, 166}, "Single"], Bond[{81, 83}, "Single"], Bond[{81, 167}, "Single"], Bond[{81, 168}, "Single"], Bond[{83, 21}, "Single"], Bond[{83, 84}, "Single"], Bond[{83, 169}, "Single"], Bond[{84, 19}, "Single"], Bond[{84, 85}, "Single"], Bond[{84, 170}, "Single"], Bond[{85, 86}, "Single"], Bond[{85, 171}, "Single"], Bond[{86, 172}, "Single"], Bond[{86, 173}, "Single"], Bond[{86, 174}, "Single"], Bond[{87, 19}, "Single"], Bond[{87, 88}, "Single"], Bond[{87, 176}, "Single"], Bond[{88, 89}, "Single"], Bond[{88, 177}, "Single"], Bond[{88, 178}, "Single"], Bond[{89, 92}, "Single"], Bond[{89, 179}, "Single"], Bond[{89, 180}, "Single"], Bond[{90, 181}, "Single"], Bond[{90, 182}, "Single"], Bond[{90, 183}, "Single"], Bond[{91, 92}, "Single"], Bond[{91, 93}, "Single"], Bond[{91, 184}, "Single"], Bond[{92, 24}, "Single"], Bond[{92, 185}, "Single"], Bond[{93, 186}, "Single"], Bond[{93, 187}, "Single"], Bond[{93, 188}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{189, 3}, {{{5.0903, 1.2606, -1.2357}, {1.9339, -0.5957, -7.3699}, {6.0436, 1.8627, 0.7615}, {-1.9692, -0.9261, -6.0249}, {2.3081, 1.8916, 2.6917}, {0.3366, -3.4543, -6.7487}, {-0.5791, 0.8945, -5.5064}, {4.9085, 0.7928, 3.3097}, {-0.4053, -6.8041, -3.7514}, {-4.8327, -2.4567, -5.7071}, {0.7948, 1.888, 4.444}, {-2.0591, -7.7129, -2.3282}, {-4.4583, -4.4322, -9.8972}, {-0.7955, 4.3114, 5.3463}, {5.6054, -0.7941, 4.7416}, {-0.5275, 6.3071, 6.6091}, {-3.4703, -8.191, -6.2739}, {-5.0996, -8.6184, -4.8764}, {-3.0316, 7.6783, 7.6156}, {-2.4669, -12.3547, -0.8518}, {-4.1654, 7.7164, 5.1864}, {-4.4058, -12.1666, -2.0585}, 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7.9597, 4.3739}, {-2.2978, 9.2143, 6.4528}, {-0.3636, 7.9881, 7.7084}, {-0.0344, 8.3076, 4.6926}, {1.2567, 8.1218, 5.8688}, {0.1967, 9.5472, 5.932}, {-4.5098, 7.4967, 6.0761}, {-1.7669, 7.7656, 9.2367}, {-2.4321, 9.9496, 10.0816}, {-2.0194, 10.1545, 8.3808}, {-4.1349, 11.3351, 8.9865}, {-4.4167, 10.1154, 7.7641}, {-2.2164, -13.9987, 0.3473}, {-3.8834, -13.3964, 0.2598}, {-3.1645, -14.2989, -1.1237}, {-5.3477, 7.7049, 8.6251}, {-4.9469, 9.8926, 10.7585}, {-5.7662, 6.2514, 10.5875}, {-6.9667, 7.5552, 10.4907}, {-5.632, 7.6327, 11.6648}, {-7.0652, 9.7594, 10.0592}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 27, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 28, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 29, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 30, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 31, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 32, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 34, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 43, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 46, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 50, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 51, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 53, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 54, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 55, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 56, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 63, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 65, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 69, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 72, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 73, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 74, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 75, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 80, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 83, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 84, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 85, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 87, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 91, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 92, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {41, 45}, "Value" -> "Together", "Ligands" -> {34, 52}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {58, 59}, "Value" -> "Opposite", "Ligands" -> {51, 56}|>}}], "SMILES" -> "C[C@H]1C[C@@H]([C@@H]([C@@H]2[C@@H]1[C@]3([C@@H](C=C2)/C(=C\\C[C@@H](/C(=C/[C@@H]4[C@H](CC(=CC45C(=O)C(=C(O5)O)C3=O)C=O)O)/C)O[C@H]6C[C@]([C@H]([C@H](O6)C)NC(=O)OC)(C)[N+](=O)[O-])/C)C)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)OC(=O)C)O[C@H]8CC[C@H]([C@@H](O8)C)O[C@H]9C[C@H]([C@H]([C@@H](O9)C)O[C@H]1CC[C@H]([C@@H](O1)C)O)O)C", "InChI" -> "InChI=1S/C67H96N2O24/c1-30-14-18-47(88-54-28-65(11,69(79)80)60(38(9)86-54)68-64(78)81-13)31(2)23-43-45(73)24-40(29-70)27-67(43)62(76)55(63(77)93-67)61(75)66(12)42(30)16-15-41-56(66)32(3)22-33(4)57(41)92-53-26-49(59(37(8)85-53)87-39(10)71)90-50-21-19-48(35(6)83-50)89-52-25-46(74)58(36(7)84-52)91-51-20-17-44(72)34(5)82-51/h14-16,23,27,29,32-38,41-54,56-60,72-74,77H,17-22,24-26,28H2,1-13H3,(H,68,78)/b30-14-,31-23+/t32-,33-,34-,35-,36-,37-,38+,41-,42-,43+,44+,45-,46+,47-,48+,49+,50-,51-,52-,53-,54-,56+,57-,58-,59-,60-,65-,66+,67?/m0/s1", "InChIKey" -> "KAJYHKRSEVHEGX-HCQSHQBASA-N"|>, 336628 -> <|"Name" -> "merbarone", "NCINumber" -> 336628, "CASNumber" -> "97534-21-9", "Molecule" -> Molecule[{"S", "O", "O", "O", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 13}, "Double"], Bond[{2, 9}, "Double"], Bond[{3, 10}, "Double"], Bond[{4, 11}, "Double"], Bond[{5, 9}, "Single"], Bond[{5, 12}, "Single"], Bond[{5, 20}, "Single"], Bond[{6, 10}, "Single"], Bond[{6, 13}, "Single"], Bond[{6, 21}, "Single"], Bond[{7, 11}, "Single"], Bond[{7, 13}, "Single"], Bond[{7, 22}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 10}, "Single"], Bond[{8, 11}, "Single"], Bond[{8, 19}, "Single"], Bond[{12, 14}, "Aromatic"], Bond[{12, 15}, "Aromatic"], Bond[{14, 16}, "Aromatic"], Bond[{14, 23}, "Single"], Bond[{15, 17}, "Aromatic"], Bond[{15, 24}, "Single"], Bond[{16, 18}, "Aromatic"], Bond[{16, 25}, "Single"], Bond[{17, 18}, "Aromatic"], Bond[{17, 26}, "Single"], Bond[{18, 27}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{27, 3}, {{{-4.8982, -2.9369, -1.5691}, {-0.544, -1.1675, 0.7842}, {-0.037, -2.984, -2.0185}, {-2.248, 1.1655, -1.7244}, {0.6449, 0.55, -0.2528}, {-2.2642, -2.8387, -1.6891}, {-3.3581, -0.796, -1.5761}, {-0.9052, -0.8018, -1.5407}, {-0.2434, -0.5132, -0.2115}, {-1.0157, -2.2828, -1.7651}, {-2.2061, -0.0606, -1.6243}, {1.4509, 1.0304, 0.8019}, {-3.4341, -2.1532, -1.6007}, {2.1808, 2.2034, 0.5665}, {1.5701, 0.4022, 2.0429}, {3.0043, 2.7432, 1.5583}, {2.3953, 0.9419, 3.0351}, {3.1104, 2.1121, 2.7942}, {-0.2824, -0.4269, -2.3643}, {0.6706, 1.103, -1.1025}, {-2.3087, -3.8464, -1.7821}, {-4.226, -0.2734, -1.5782}, {2.1159, 2.7192, -0.388}, {1.0404, -0.5166, 2.2733}, {3.5613, 3.6565, 1.3656}, {2.4771, 0.4416, 3.997}, {3.7492, 2.5288, 3.5685}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "c1ccc(cc1)NC(=O)C2C(=O)NC(=S)NC2=O", "InChI" -> "InChI=1S/C11H9N3O3S/c15-8(12-6-4-2-1-3-5-6)7-9(16)13-11(18)14-10(7)17/h1-5,7H,(H,12,15)(H2,13,14,16,17,18)", "InChIKey" -> "JARCFMKMOFFIGZ-UHFFFAOYSA-N"|>, 337766 -> <|"Name" -> "bisantrene", "NCINumber" -> 337766, "CASNumber" -> "78186-34-2", "Molecule" -> Molecule[{"N", "N", "N", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 25}, "Single"], Bond[{1, 29}, "Single"], Bond[{1, 49}, "Single"], Bond[{2, 26}, "Single"], Bond[{2, 30}, "Single"], Bond[{2, 50}, "Single"], Bond[{3, 5}, "Single"], Bond[{3, 19}, "Double"], Bond[{4, 6}, "Single"], Bond[{4, 20}, "Double"], Bond[{5, 29}, "Single"], Bond[{5, 51}, "Single"], Bond[{6, 30}, "Single"], Bond[{6, 52}, "Single"], Bond[{7, 27}, "Single"], Bond[{7, 29}, "Double"], Bond[{8, 28}, "Single"], Bond[{8, 30}, "Double"], Bond[{9, 10}, "Aromatic"], Bond[{9, 13}, "Aromatic"], Bond[{9, 15}, "Aromatic"], Bond[{10, 14}, "Aromatic"], Bond[{10, 16}, "Aromatic"], Bond[{11, 12}, "Aromatic"], Bond[{11, 13}, "Aromatic"], Bond[{11, 17}, "Aromatic"], Bond[{12, 14}, "Aromatic"], Bond[{12, 18}, "Aromatic"], Bond[{13, 19}, "Single"], Bond[{14, 20}, "Single"], Bond[{15, 21}, "Aromatic"], Bond[{15, 31}, "Single"], Bond[{16, 22}, "Aromatic"], Bond[{16, 32}, "Single"], Bond[{17, 23}, "Aromatic"], Bond[{17, 33}, "Single"], Bond[{18, 24}, "Aromatic"], Bond[{18, 34}, "Single"], Bond[{19, 35}, "Single"], Bond[{20, 36}, "Single"], Bond[{21, 22}, "Aromatic"], Bond[{21, 37}, "Single"], Bond[{22, 38}, "Single"], Bond[{23, 24}, "Aromatic"], Bond[{23, 39}, "Single"], Bond[{24, 40}, "Single"], Bond[{25, 27}, "Single"], Bond[{25, 41}, "Single"], Bond[{25, 42}, "Single"], Bond[{26, 28}, "Single"], Bond[{26, 43}, "Single"], Bond[{26, 44}, "Single"], Bond[{27, 45}, "Single"], Bond[{27, 46}, "Single"], Bond[{28, 47}, "Single"], Bond[{28, 48}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{52, 3}, {{{-3.5487, -1.4746, 2.387}, {4.06, -0.9254, 1.7988}, {-3.9069, 0.5309, -0.5636}, {3.6264, 0.829, -1.2992}, {-3.4386, -0.0826, 0.5573}, {3.4293, 0.1959, -0.1104}, {-5.3579, -1.4614, 0.9953}, {5.7369, -0.2228, 0.4185}, {-0.8873, -0.1779, -1.6292}, {0.5202, -0.1239, -1.7601}, {-0.9438, 2.2906, -1.2291}, {0.461, 2.3445, -1.3614}, {-1.5893, 1.0334, -1.378}, {1.1619, 1.1394, -1.6382}, {-1.5298, -1.4329, -1.7883}, {1.2158, -1.3281, -2.0411}, {-1.6424, 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{2}}}]], StereochemistryElements -> {<|"StereoType" -> "DoubleBond", "StereoBond" -> {3, 19}, "Value" -> "Together", "Ligands" -> {5, 13}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {4, 20}, "Value" -> "Together", "Ligands" -> {6, 14}|>}}], "SMILES" -> "c1cc2c(c3c(c(c2cc1)/C=N\\NC4=NCCN4)cccc3)/C=N\\NC5=NCCN5", "InChI" -> "InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)/b27-13-,28-14-", "InChIKey" -> "NJSMWLQOCQIOPE-JEGUCOMDSA-N"|>, 338720 -> <|"Name" -> "penclomedine", "NCINumber" -> 338720, "CASNumber" -> "108030-77-9", "Molecule" -> Molecule[{"Cl", "Cl", "Cl", "Cl", "Cl", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 11}, "Single"], Bond[{2, 12}, "Single"], Bond[{3, 14}, "Single"], Bond[{4, 14}, "Single"], Bond[{5, 14}, "Single"], Bond[{6, 10}, "Single"], Bond[{6, 15}, "Single"], Bond[{7, 13}, "Single"], Bond[{7, 16}, "Single"], Bond[{8, 9}, "Aromatic"], Bond[{8, 13}, "Aromatic"], Bond[{9, 11}, "Aromatic"], Bond[{9, 14}, "Single"], Bond[{10, 11}, "Aromatic"], Bond[{10, 12}, "Aromatic"], Bond[{12, 13}, "Aromatic"], Bond[{15, 17}, "Single"], Bond[{15, 18}, "Single"], Bond[{15, 19}, "Single"], Bond[{16, 20}, "Single"], Bond[{16, 21}, "Single"], Bond[{16, 22}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{22, 3}, {{{3.0025, -0.1926, -1.0366}, {-1.4372, 2.8333, -0.332}, {1.7043, -3.1394, -1.9237}, {-0.1387, -3.8884, 0.1542}, {2.4267, -2.8404, 0.9244}, {1.4517, 2.2888, -0.8947}, {-2.6886, 0.2388, 0.3061}, {-0.7733, -1.0904, 0.0168}, {0.554, -1.2308, -0.2981}, {0.7161, 1.1711, -0.565}, {1.3259, -0.0986, -0.6029}, {-0.6469, 1.2969, -0.2894}, {-1.3455, 0.1373, 0.0074}, {1.1225, -2.6571, -0.2965}, {2.0065, 2.8965, 0.2757}, {-3.3025, -1.0019, 0.6407}, {2.6221, 3.7411, -0.0473}, {2.6482, 2.199, 0.8246}, {1.2227, 3.2811, 0.9359}, {-4.3542, -0.8026, 0.8679}, {-3.2701, -1.701, -0.2021}, {-2.8461, -1.4408, 1.5347}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "COc1c(c(nc(c1Cl)OC)C(Cl)(Cl)Cl)Cl", "InChI" -> "InChI=1S/C8H6Cl5NO2/c1-15-5-3(9)6(8(11,12)13)14-7(16-2)4(5)10/h1-2H3", "InChIKey" -> "DZVPGIORVGSQMC-UHFFFAOYSA-N"|>, 338947 -> <|"Name" -> "clomesone", "NCINumber" -> 338947, "CASNumber" -> "88343-72-0", "Molecule" -> Molecule[{"Cl", "S", "S", "O", "O", "O", "O", "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 12}, "Single"], Bond[{2, 5}, "Double"], Bond[{2, 6}, "Double"], Bond[{2, 9}, "Single"], Bond[{2, 10}, "Single"], Bond[{3, 4}, "Single"], Bond[{3, 7}, "Double"], Bond[{3, 8}, "Double"], Bond[{3, 9}, "Single"], Bond[{4, 11}, "Single"], Bond[{9, 13}, "Single"], Bond[{9, 14}, "Single"], Bond[{10, 15}, "Single"], Bond[{10, 16}, "Single"], Bond[{10, 17}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 18}, "Single"], Bond[{11, 19}, "Single"], Bond[{12, 20}, "Single"], Bond[{12, 21}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{21, 3}, {{{4.8234, -1.3595, 0.8413}, {-2.5456, 0.3911, -1.1472}, {-0.1469, 0.5846, 0.5206}, {1.4301, 0.5763, 0.0977}, {-2.9439, 1.7827, -1.0761}, {-2.9388, -0.4047, -2.2985}, {-0.4688, 1.9158, 0.9783}, {-0.4138, -0.5859, 1.3311}, {-0.7925, 0.3099, -1.0809}, {-3.1899, -0.4403, 0.2888}, {2.2904, -0.3916, 0.6883}, {3.724, -0.0794, 0.2928}, {-0.3944, 1.0651, -1.7629}, {-0.4808, -0.6861, -1.4051}, {-4.2727, -0.5207, 0.1655}, {-2.7568, -1.4401, 0.3463}, {-2.9749, 0.148, 1.1814}, {2.1872, -0.3672, 1.7791}, {1.9982, -1.3824, 0.3221}, {3.8182, 0.0148, -0.7939}, {4.0483, 0.8697, 0.7314}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "CS(=O)(=O)CS(=O)(=O)OCCCl", "InChI" -> "InChI=1S/C4H9ClO5S2/c1-11(6,7)4-12(8,9)10-3-2-5/h2-4H2,1H3", "InChIKey" -> "SEHSPJCWCBQHPF-UHFFFAOYSA-N"|>, 339004 -> <|"Name" -> "chlorsulfaquinoxaline", "NCINumber" -> 339004, "CASNumber" -> "97919-22-7", "Molecule" -> Molecule[{"Cl", "S", "O", "O", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 20}, "Single"], Bond[{2, 3}, "Double"], Bond[{2, 4}, "Double"], Bond[{2, 5}, "Single"], Bond[{2, 9}, "Single"], Bond[{5, 10}, "Single"], Bond[{5, 23}, "Single"], Bond[{6, 10}, "Aromatic"], Bond[{6, 13}, "Aromatic"], Bond[{7, 14}, "Aromatic"], Bond[{7, 18}, "Aromatic"], Bond[{8, 17}, "Single"], Bond[{8, 32}, "Single"], Bond[{8, 33}, "Single"], Bond[{9, 11}, "Aromatic"], Bond[{9, 12}, "Aromatic"], Bond[{10, 18}, "Aromatic"], Bond[{11, 15}, "Aromatic"], Bond[{11, 24}, "Single"], Bond[{12, 16}, "Aromatic"], Bond[{12, 25}, "Single"], Bond[{13, 14}, "Aromatic"], Bond[{13, 19}, "Aromatic"], Bond[{14, 20}, "Aromatic"], Bond[{15, 17}, "Aromatic"], Bond[{15, 26}, "Single"], Bond[{16, 17}, "Aromatic"], Bond[{16, 27}, "Single"], Bond[{18, 28}, "Single"], Bond[{19, 21}, "Aromatic"], Bond[{19, 29}, "Single"], Bond[{20, 22}, "Aromatic"], Bond[{21, 22}, "Aromatic"], Bond[{21, 30}, "Single"], Bond[{22, 31}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{33, 3}, {{{-4.368, 3.8527, -0.4715}, {2.6455, 1.225, 0.646}, {4.0798, 1.2692, 0.4483}, {2.0354, 1.902, 1.7711}, {1.9681, 1.8442, -0.7621}, {-0.1533, 0.9135, -0.7404}, {-1.3524, 3.447, -0.5886}, {0.801, -4.445, 0.5607}, {2.1733, -0.4834, 0.6572}, {0.5739, 2.0393, -0.7279}, {1.4992, -1.0096, 1.7604}, {2.4233, -1.2748, -0.4656}, {-1.4891, 1.0484, -0.6707}, {-2.1145, 2.3192, -0.6013}, {1.0764, -2.3412, 1.7353}, {1.9886, -2.6028, -0.4792}, {1.3558, -3.1612, 0.6367}, {-0.0098, 3.2866, -0.6365}, {-2.2582, -0.1083, -0.6676}, {-3.5163, 2.3451, -0.5454}, {-3.6487, -0.0591, -0.6063}, {-4.2817, 1.174, -0.5482}, {2.5521, 2.5711, -1.1647}, {1.2754, -0.3903, 2.6257}, {2.918, -0.8582, -1.3388}, {0.5178, -2.7324, 2.5817}, {2.142, -3.1983, -1.3755}, {0.5742, 4.1977, -0.5962}, {-1.7564, -1.0743, -0.7117}, {-4.2284, -0.9791, -0.605}, {-5.3669, 1.224, -0.5028}, {1.2869, -5.0609, -0.0841}, {0.6569, -4.88, 1.467}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "c1cc2c(c(c1)Cl)ncc(n2)NS(=O)(=O)c3ccc(cc3)N", "InChI" -> "InChI=1S/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19)", "InChIKey" -> "CTSNHMQGVWXIEG-UHFFFAOYSA-N"|>, 339555 -> <|"Name" -> "bryostatin 1", "NCINumber" -> 339555, "CASNumber" -> "83314-01-6", "Molecule" -> Molecule[{"O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "C", "O", "C", "C", "C", "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "O", "C", "O", "O", "O", "C", "O", "O", "C", "C", "C", "C", "O", "O", "C", "O", "C", "C", "O", "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{1, 6}, "Single"], Bond[{2, 23}, "Single"], Bond[{2, 3}, "Single"], Bond[{2, 30}, "Single"], Bond[{3, 4}, "Single"], Bond[{3, 32}, "Single"], Bond[{3, 31}, "Single"], Bond[{4, 5}, "Single"], Bond[{4, 33}, "Single"], Bond[{4, 70}, "Single"], Bond[{5, 6}, "Single"], Bond[{5, 71}, "Single"], Bond[{5, 72}, "Single"], Bond[{6, 7}, "Single"], Bond[{6, 66}, "Single"], Bond[{7, 8}, "Single"], Bond[{7, 73}, "Single"], Bond[{7, 74}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 36}, "Single"], Bond[{8, 75}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 76}, "Single"], Bond[{9, 77}, "Single"], Bond[{10, 37}, "Double"], Bond[{10, 11}, "Single"], Bond[{11, 12}, "Single"], Bond[{12, 13}, "Single"], Bond[{12, 38}, "Single"], Bond[{12, 65}, "Single"], Bond[{13, 14}, "Single"], Bond[{13, 78}, "Single"], Bond[{13, 79}, "Single"], Bond[{14, 15}, "Single"], Bond[{14, 24}, "Single"], Bond[{14, 69}, "Single"], Bond[{15, 16}, 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"Single"], Bond[{56, 57}, "Double"], Bond[{56, 119}, "Single"], Bond[{57, 58}, "Single"], Bond[{57, 120}, "Single"], Bond[{58, 59}, "Double"], Bond[{58, 121}, "Single"], Bond[{59, 60}, "Single"], Bond[{59, 122}, "Single"], Bond[{60, 61}, "Single"], Bond[{60, 123}, "Single"], Bond[{60, 124}, "Single"], Bond[{61, 62}, "Single"], Bond[{61, 125}, "Single"], Bond[{61, 126}, "Single"], Bond[{62, 127}, "Single"], Bond[{62, 128}, "Single"], Bond[{62, 129}, "Single"], Bond[{63, 64}, "Single"], Bond[{64, 130}, "Single"], Bond[{64, 131}, "Single"], Bond[{64, 132}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{132, 3}, {{{2.0418, 0.2876, -1.1785}, {1.5469, 0.2626, -2.532}, {2.7223, -0.2182, -3.458}, {3.2258, -1.6016, -2.9383}, {3.5771, -1.5656, -1.4507}, {2.4369, -0.9834, -0.6271}, {2.8636, -0.7627, 0.8533}, {2.1808, -1.7407, 1.8346}, {2.3316, -1.3137, 3.298}, {1.4224, -2.0627, 4.2603}, {0.1169, -1.7384, 4.0735}, {-0.8711, -2.1482, 5.0594}, {-1.8108, -3.2499, 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{-3.7916, 5.778, -3.4962}, {-3.9648, 6.8174, -4.1166}, {3.4154, -3.8951, -4.723}, {-2.6428, -1.1561, 6.6651}, {0.4781, -5.5971, 0.7501}, {1.3748, -6.7073, 0.75}, {0.0292, 1.168, 1.0483}, {0.505, 2.22, 1.7285}, {1.3238, 3.1657, 1.0024}, {2.052, 4.172, 1.5011}, {2.8831, 5.0291, 0.58}, {4.2569, 4.4068, 0.3136}, {4.9659, 5.0831, -0.8505}, {-4.7146, 5.1445, -2.7441}, {-5.9582, 5.8373, -2.6308}, {-0.348, -2.5801, 5.9231}, {1.572, -1.6512, -0.6636}, {-3.0292, 1.5406, -2.5116}, {-0.9121, 1.6279, -3.7595}, {-3.0474, -4.0016, 2.9831}, {2.4453, -2.3548, -3.0834}, {4.4899, -0.9717, -1.3125}, {3.8288, -2.5753, -1.1035}, {2.641, 0.2661, 1.1496}, {3.9511, -0.8775, 0.9465}, {1.1235, -1.8026, 1.5917}, {2.1145, -0.246, 3.4223}, {3.365, -1.4743, 3.6353}, {-2.6977, -3.3173, 5.1554}, {-1.2906, -4.2076, 4.6641}, {-3.9687, -0.3676, -1.2261}, {-2.8111, 1.8362, 0.5488}, {1.4118, 1.9894, -3.8826}, {1.6031, 2.3958, -2.2084}, {-1.2072, -4.7771, 2.0959}, {-0.1526, -3.4825, 2.5527}, {-2.244, -1.9467, -0.5736}, {-2.0854, 3.8169, -0.648}, {-3.67, 3.7235, -1.3903}, {-0.1348, 3.9788, -3.868}, {0.0328, 4.0511, -2.1143}, {-0.2519, -0.2253, -2.0702}, {1.4434, -1.1215, -4.9986}, {3.0748, -0.737, -5.5619}, {1.897, 0.5459, -5.3571}, {4.237, 1.0275, -2.4366}, {3.5956, 1.7618, -3.9033}, {4.748, 0.4496, -4.0271}, {3.648, -3.0462, 1.9464}, {-2.0599, -0.319, 4.7902}, {-0.148, -0.4979, 6.8828}, {-3.4634, -3.7378, 0.622}, {-5.7356, -1.6554, -0.1943}, {-6.3155, -0.1519, 0.5107}, {-6.0958, -1.5703, 1.5415}, {-3.3992, 0.8308, 2.5099}, {-4.7269, -0.1767, 3.085}, {-5.0356, 1.18, 2.0048}, {-0.4596, -3.2085, -1.2975}, {-1.8642, 5.4729, -4.3244}, {2.5853, -3.3266, -5.1457}, {3.1307, -4.4004, -3.7979}, {3.6911, -4.6624, -5.4543}, {-2.2319, -1.7704, 7.4734}, {-3.523, -1.6565, 6.2527}, {-2.9769, -0.2179, 7.1228}, {1.323, -7.1836, 1.7332}, {2.4041, -6.3763, 0.5804}, {1.0715, -7.4389, -0.0053}, {0.2788, 1.068, 0.0071}, {0.3003, 2.3607, 2.7855}, {1.3754, 3.0095, -0.0741}, {2.0792, 4.3801, 2.5666}, {2.9951, 6.0292, 1.014}, {2.3495, 5.1685, -0.3705}, {4.159, 3.3387, 0.0819}, {4.8776, 4.4833, 1.2139}, {4.4024, 4.9486, -1.7803}, {5.9585, 4.6447, -0.9957}, {5.087, 6.1558, -0.6731}, {-6.6224, 5.238, -2.0017}, {-6.4241, 5.9568, -3.6135}, {-5.8109, 6.809, -2.1486}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 2, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 4, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 6, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 8, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 14, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 20, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 22, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 26, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 38, "Direction" -> "Clockwise"|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {18, 19}, "Value" -> "Opposite", "Ligands" -> {17, 20}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {25, 43}, "Value" -> "Opposite", "Ligands" -> {26, 44}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {28, 49}, "Value" -> "Together", "Ligands" -> {27, 50}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {56, 57}, "Value" -> "Opposite", "Ligands" -> {47, 58}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {58, 59}, "Value" -> "Opposite", "Ligands" -> {57, 60}|>}}], "SMILES" -> "CCC/C=C/C=C/C(=O)O[C@@H]\\1[C@]2(O[C@@H](C/C1=C\\C(=O)OC)C[C@@H](OC(=O)C[C@@H](C[C@H]3O[C@]([C@@]([C@H](C3)OC(=O)C)(C)C)(C[C@H]4O[C@@H](/C=C/[C@]2(C)C)C/C(=C\\C(=O)OC)/C4)O)O)[C@H](O)C)O", "InChI" -> "InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1", "InChIKey" -> "MJQUEDHRCUIRLF-TVIXENOKSA-N"|>, 339638 -> <|"Name" -> "fostriecin", "NCINumber" -> 339638, "CASNumber" -> "87810-56-8", "Molecule" -> Molecule[{"P", "O", "O", "O", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{1, 6}, "Single"], Bond[{1, 7}, "Single"], Bond[{1, 8}, "Double"], Bond[{3, 40}, "Single"], Bond[{4, 44}, "Single"], Bond[{5, 18}, "Single"], Bond[{5, 23}, "Single"], Bond[{6, 48}, "Single"], Bond[{7, 49}, "Single"], Bond[{9, 23}, "Double"], Bond[{10, 29}, "Single"], Bond[{10, 56}, "Single"], Bond[{11, 2}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 13}, "Single"], Bond[{11, 30}, "Single"], Bond[{12, 3}, "Single"], Bond[{12, 14}, "Single"], Bond[{12, 15}, "Single"], Bond[{13, 16}, "Single"], Bond[{13, 31}, "Single"], Bond[{13, 32}, "Single"], Bond[{14, 17}, "Double"], Bond[{14, 33}, "Single"], Bond[{15, 34}, "Single"], Bond[{15, 35}, "Single"], Bond[{15, 36}, "Single"], Bond[{16, 4}, "Single"], Bond[{16, 19}, "Single"], Bond[{16, 37}, "Single"], Bond[{17, 38}, "Single"], Bond[{18, 17}, "Single"], Bond[{18, 20}, "Single"], Bond[{18, 39}, "Single"], Bond[{19, 22}, "Double"], Bond[{19, 41}, "Single"], Bond[{20, 21}, "Single"], Bond[{20, 42}, "Single"], Bond[{20, 43}, "Single"], Bond[{21, 24}, "Double"], Bond[{21, 45}, "Single"], Bond[{22, 25}, "Single"], Bond[{22, 46}, "Single"], Bond[{23, 24}, "Single"], Bond[{24, 47}, "Single"], Bond[{25, 26}, "Double"], Bond[{25, 50}, "Single"], Bond[{26, 27}, "Single"], Bond[{26, 51}, "Single"], Bond[{27, 28}, "Double"], Bond[{27, 52}, "Single"], Bond[{28, 29}, "Single"], Bond[{28, 53}, "Single"], Bond[{29, 54}, "Single"], Bond[{29, 55}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{56, 3}, {{{-1.2114, -2.6219, -2.2405}, {0.3318, -2.7253, -1.8188}, {-0.4931, -4.0409, 0.399}, {1.0968, -0.3083, -2.7668}, {0.1971, -2.3179, 4.7402}, {-1.1396, -1.5908, -3.4533}, {-1.4296, -4.0286, -2.9601}, {-2.1726, -2.3032, -1.1468}, {-1.8492, -3.0838, 5.3307}, {-2.1158, 7.7901, -2.1188}, {0.6932, -2.1478, -0.5574}, {0.7381, -3.2977, 0.5009}, {2.0075, -1.3756, -0.7724}, {0.8264, -2.8911, 1.9588}, {1.8583, -4.3002, 0.185}, {1.817, -0.0584, -1.5613}, {0.8334, -1.6552, 2.4907}, {0.9358, -1.3488, 3.9732}, {1.0827, 0.9979, -0.7781}, {0.5303, 0.0862, 4.3402}, {-0.9556, 0.2178, 4.3863}, {0.5783, 2.167, -1.2061}, {-1.1422, -2.1778, 4.9099}, {-1.724, -0.8528, 4.6204}, {0.708, 2.716, -2.5363}, {0.0698, 3.7879, -3.032}, {-0.9568, 4.57, -2.3803}, {-1.4902, 5.6729, -2.9287}, {-2.5876, 6.4668, -2.305}, {-0.0871, -1.4384, -0.2604}, {2.6892, -2.0078, -1.3562}, {2.5013, -1.1563, 0.1801}, {0.8786, -3.7371, 2.6487}, {2.8522, -3.8553, 0.3001}, {1.802, -5.177, 0.842}, {1.7669, -4.6872, -0.8364}, {2.8071, 0.332, -1.8254}, {0.7735, -0.7879, 1.8457}, {1.9914, -1.4654, 4.2487}, {-1.228, -3.4163, 0.5651}, {0.9469, 0.7955, 0.2803}, {0.952, 0.8024, 3.6258}, {0.9231, 0.3441, 5.3312}, {1.599, -0.9897, -3.255}, {-1.4032, 1.1965, 4.244}, {0.0617, 2.783, -0.473}, {-2.804, -0.7853, 4.682}, {-0.659, -0.7724, -3.195}, {-1.4902, -4.7423, -2.3}, {1.4213, 2.2218, -3.1943}, {0.323, 4.0895, -4.0485}, {-1.3281, 4.2288, -1.4186}, {-1.1344, 6.0376, -3.889}, {-3.4551, 6.4915, -2.9716}, {-2.8962, 6.0609, -1.3364}, {-2.8408, 8.2885, -1.7066}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, "Direction" -> "Clockwise"|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {14, 17}, "Value" -> "Opposite", "Ligands" -> {12, 18}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {19, 22}, "Value" -> "Together", "Ligands" -> {16, 25}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {25, 26}, "Value" -> "Together", "Ligands" -> {22, 27}|>, <|"StereoType" -> "DoubleBond", "StereoBond" -> {27, 28}, "Value" -> "Opposite", "Ligands" -> {26, 29}|>}}], "SMILES" -> "C[C@@](/C=C/[C@H]1CC=CC(=O)O1)([C@@H](C[C@H](/C=C\\C=C/C=C/CO)O)OP(=O)(O)O)O", "InChI" -> "InChI=1S/C19H27O9P/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26)/b3-2-,6-4+,8-5-,12-11+/t15-,16+,17+,19+/m0/s1", "InChIKey" -> "ZMQRJWIYMXZORG-DSWNLJKISA-N"|>, 343513 -> <|"Name" -> "dihydrolenperone", "NCINumber" -> 343513, "CASNumber" -> "38077-12-2", "Molecule" -> Molecule[{"F", "F", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 21}, "Single"], Bond[{2, 27}, "Single"], Bond[{3, 11}, "Single"], Bond[{3, 42}, "Single"], Bond[{4, 18}, "Double"], Bond[{5, 9}, "Single"], Bond[{5, 10}, "Single"], Bond[{5, 12}, "Single"], Bond[{6, 7}, "Single"], Bond[{6, 8}, "Single"], Bond[{6, 11}, "Single"], Bond[{6, 28}, "Single"], Bond[{7, 9}, "Single"], Bond[{7, 29}, "Single"], Bond[{7, 30}, "Single"], Bond[{8, 10}, "Single"], Bond[{8, 31}, "Single"], Bond[{8, 32}, "Single"], Bond[{9, 33}, "Single"], Bond[{9, 34}, "Single"], Bond[{10, 35}, "Single"], Bond[{10, 36}, "Single"], Bond[{11, 13}, "Single"], Bond[{11, 37}, "Single"], Bond[{12, 14}, "Single"], Bond[{12, 38}, "Single"], Bond[{12, 39}, "Single"], Bond[{13, 16}, "Aromatic"], Bond[{13, 17}, "Aromatic"], Bond[{14, 15}, "Single"], Bond[{14, 40}, "Single"], Bond[{14, 41}, "Single"], Bond[{15, 18}, "Single"], Bond[{15, 43}, "Single"], Bond[{15, 44}, "Single"], Bond[{16, 19}, "Aromatic"], Bond[{16, 45}, "Single"], Bond[{17, 20}, "Aromatic"], Bond[{17, 46}, "Single"], Bond[{18, 22}, "Single"], Bond[{19, 21}, "Aromatic"], Bond[{19, 47}, "Single"], Bond[{20, 21}, "Aromatic"], Bond[{20, 48}, "Single"], Bond[{22, 23}, "Aromatic"], Bond[{22, 24}, "Aromatic"], Bond[{23, 25}, "Aromatic"], Bond[{23, 49}, "Single"], Bond[{24, 26}, "Aromatic"], Bond[{24, 50}, "Single"], Bond[{25, 27}, "Aromatic"], Bond[{25, 51}, "Single"], Bond[{26, 27}, "Aromatic"], Bond[{26, 52}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{52, 3}, {{{4.6992, 7.8121, -1.1944}, {-5.296, -7.8092, 4.0331}, {1.375, 2.9415, -3.4029}, {-2.4461, -4.3039, -0.3259}, {-0.1657, 0.2662, 0.0134}, {1.8948, 1.995, -1.2039}, {1.6751, 0.527, -1.6064}, {0.5929, 2.5448, -0.5964}, {1.1019, -0.304, -0.4601}, {0.046, 1.6335, 0.5083}, {2.4029, 2.7955, -2.4245}, {-0.8171, -0.5741, 1.0303}, {2.9992, 4.1469, -2.0768}, {-1.3562, -1.881, 0.4331}, {-2.1703, -2.6883, 1.4473}, {4.3817, 4.2584, -1.8473}, {2.203, 5.3013, -1.9846}, {-2.6375, -4.0092, 0.8525}, {4.9543, 5.4961, -1.5501}, {2.7772, 6.5378, -1.6856}, {4.1474, 6.6242, -1.4743}, {-3.349, -4.9883, 1.7304}, {-3.6815, -6.2428, 1.1902}, {-3.6887, -4.6999, 3.0587}, {-4.3395, -7.1969, 1.968}, {-4.3485, -5.6588, 3.8341}, {-4.6659, -6.8957, 3.2834}, {2.6696, 2.013, -0.4245}, {2.6272, 0.0849, -1.9247}, {0.9958, 0.4672, -2.4669}, {0.7654, 3.5404, -0.173}, {-0.1736, 2.6569, -1.3736}, {1.8314, -0.3687, 0.3579}, {0.9589, -1.3181, -0.8454}, {-0.9058, 2.0586, 0.8501}, {0.7296, 1.6369, 1.3675}, {3.1904, 2.2112, -2.9183}, {-1.672, -0.0295, 1.4518}, {-0.1329, -0.787, 1.8616}, {-1.9843, -1.6557, -0.4386}, {-0.5312, -2.5078, 0.0766}, {1.6972, 3.5795, -4.0621}, {-1.5461, -2.8981, 2.3229}, {-3.0494, -2.1114, 1.7545}, {5.023, 3.3811, -1.9075}, {1.1282, 5.24, -2.1488}, {6.0226, 5.5878, -1.3811}, {2.1655, 7.4318, -1.6189}, {-3.4268, -6.4821, 0.1585}, {-3.4568, -3.7418, 3.513}, {-4.5964, -8.1672, 1.5547}, {-4.6181, -5.4497, 4.865}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "c1cc(ccc1C(C2CCN(CC2)CCCC(=O)c3ccc(cc3)F)O)F", "InChI" -> "InChI=1S/C22H25F2NO2/c23-19-7-3-16(4-8-19)21(26)2-1-13-25-14-11-18(12-15-25)22(27)17-5-9-20(24)10-6-17/h3-10,18,22,27H,1-2,11-15H2", "InChIKey" -> "ICAYNKLSQSKOJZ-UHFFFAOYSA-N"|>, 344007 -> <|"Name" -> "piperazine alkylator", "NCINumber" -> 344007, "CASNumber" -> "112747-94-1", "Molecule" -> Molecule[{"Cl", "Cl", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 12}, "Single"], Bond[{2, 13}, "Single"], Bond[{3, 5}, "Single"], Bond[{3, 6}, "Single"], Bond[{3, 9}, "Single"], Bond[{4, 7}, "Single"], Bond[{4, 8}, "Single"], Bond[{4, 10}, "Single"], Bond[{5, 7}, "Single"], Bond[{5, 14}, "Single"], Bond[{5, 15}, "Single"], Bond[{6, 8}, "Single"], Bond[{6, 16}, "Single"], Bond[{6, 17}, "Single"], Bond[{7, 18}, "Single"], Bond[{7, 19}, "Single"], Bond[{8, 20}, "Single"], Bond[{8, 21}, "Single"], Bond[{9, 11}, "Single"], Bond[{9, 22}, "Single"], Bond[{9, 23}, "Single"], Bond[{10, 12}, "Single"], Bond[{10, 24}, "Single"], Bond[{10, 25}, "Single"], Bond[{11, 13}, "Single"], Bond[{11, 26}, "Single"], Bond[{11, 27}, "Single"], Bond[{12, 28}, "Single"], Bond[{12, 29}, "Single"], Bond[{13, 30}, "Single"], Bond[{13, 31}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{31, 3}, {{{5.442, 1.938, 1.0118}, {-4.5613, -3.8401, 0.2837}, {-0.8874, -0.1205, 0.1828}, {1.7447, 1.028, -0.5392}, {0.1156, -0.8671, -0.6092}, {-0.6734, 1.3323, -0.0154}, {1.5678, -0.4158, -0.3185}, {0.7782, 1.7733, 0.2822}, {-2.2667, -0.4743, -0.1933}, {3.1335, 1.4823, -0.3683}, {-2.6502, -1.9093, 0.1867}, {3.7687, 1.3174, 1.0177}, {-4.1159, -2.1702, -0.1374}, {0.0568, -1.9353, -0.3747}, {-0.0836, -0.7533, -1.6835}, {-1.3402, 1.8912, 0.6526}, {-0.9273, 1.6187, -1.0453}, {1.8198, -0.6901, 0.7137}, {2.2386, -0.9759, -0.981}, {0.9779, 1.6336, 1.3522}, {0.8605, 2.8457, 0.0688}, {-2.4282, -0.3179, -1.2681}, {-2.9561, 0.2001, 0.3318}, {3.752, 0.9573, -1.1084}, {3.1796, 2.5403, -0.6591}, {-2.4718, -2.0683, 1.2577}, {-2.0311, -2.6297, -0.3596}, {3.2237, 1.8771, 1.7821}, {3.8195, 0.2673, 1.3168}, {-4.3134, -2.0352, -1.2051}, {-4.7724, -1.4999, 0.4255}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "C1CN(CCN1CCCCl)CCCl", "InChI" -> "InChI=1S/C9H18Cl2N2/c10-2-1-4-12-6-8-13(5-3-11)9-7-12/h1-9H2", "InChIKey" -> "QPTRATAVQVHORS-UHFFFAOYSA-N"|>, 347512 -> <|"Name" -> "mitoflaxone", "NCINumber" -> 347512, "CASNumber" -> "87626-55-9", "Molecule" -> Molecule[{"O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 5}, "Aromatic"], Bond[{1, 8}, "Aromatic"], Bond[{2, 10}, "Double"], Bond[{3, 18}, "Single"], Bond[{3, 33}, "Single"], Bond[{4, 18}, "Double"], Bond[{5, 6}, "Aromatic"], Bond[{5, 7}, "Aromatic"], Bond[{6, 9}, "Single"], Bond[{6, 11}, "Aromatic"], Bond[{7, 10}, "Aromatic"], Bond[{7, 12}, "Aromatic"], Bond[{8, 13}, "Aromatic"], Bond[{8, 14}, "Single"], Bond[{9, 18}, "Single"], Bond[{9, 22}, "Single"], Bond[{9, 23}, "Single"], Bond[{10, 13}, "Aromatic"], Bond[{11, 15}, "Aromatic"], Bond[{11, 24}, "Single"], Bond[{12, 15}, "Aromatic"], Bond[{12, 25}, "Single"], Bond[{13, 26}, "Single"], Bond[{14, 16}, "Aromatic"], Bond[{14, 17}, "Aromatic"], Bond[{15, 27}, "Single"], Bond[{16, 19}, "Aromatic"], Bond[{16, 28}, "Single"], Bond[{17, 20}, "Aromatic"], Bond[{17, 29}, "Single"], Bond[{19, 21}, "Aromatic"], Bond[{19, 30}, "Single"], Bond[{20, 21}, "Aromatic"], Bond[{20, 31}, "Single"], Bond[{21, 32}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{33, 3}, {{{-0.1284, -0.1272, 0.1915}, {-3.7939, 1.6246, 0.1859}, {2.4288, -2.9329, -1.0863}, {0.6508, -2.2476, -2.2844}, {-1.2513, -0.9149, 0.1101}, {-1.0649, -2.3057, 0.0425}, {-2.5374, -0.3769, 0.0957}, {-0.2767, 1.2498, 0.2042}, {0.323, -2.904, 0.0451}, {-2.6962, 1.0838, 0.1566}, {-2.1941, -3.1366, -0.0397}, {-3.6558, -1.2103, 0.0204}, {-1.4595, 1.8802, 0.1841}, {1.0011, 1.9882, 0.2191}, {-3.4808, -2.5915, -0.0479}, {2.0726, 1.5457, -0.5722}, {1.1902, 3.117, 1.0315}, {1.1106, -2.641, -1.2239}, {3.2962, 2.2201, -0.5605}, {2.4141, 3.792, 1.0412}, {3.4656, 3.3436, 0.2451}, {0.2674, -3.9904, 0.1809}, {0.8733, -2.4939, 0.9006}, {-2.0827, -4.2173, -0.1061}, {-4.6575, -0.786, 0.0072}, {-1.575, 2.9559, 0.1751}, {-4.3482, -3.2443, -0.1158}, {1.9591, 0.6761, -1.2183}, {0.3915, 3.4797, 1.6745}, {4.1136, 1.8685, -1.185}, {2.5459, 4.6671, 1.6726}, {4.4168, 3.8697, 0.252}, {2.6818, -3.2415, -0.1958}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "c1ccc(cc1)c2cc(=O)c3cccc(c3o2)CC(=O)O", "InChI" -> "InChI=1S/C17H12O4/c18-14-10-15(11-5-2-1-3-6-11)21-17-12(9-16(19)20)7-4-8-13(14)17/h1-8,10H,9H2,(H,19,20)", "InChIKey" -> "TZZNWMJZDWYJAZ-UHFFFAOYSA-N"|>, 348948 -> <|"Name" -> "cyclodisone", "NCINumber" -> 348948, "CASNumber" -> "99591-73-8", "Molecule" -> Molecule[{"S", "S", "O", "O", "O", "O", "O", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 3}, "Single"], Bond[{1, 5}, "Double"], Bond[{1, 6}, "Double"], Bond[{1, 9}, "Single"], Bond[{2, 4}, "Single"], Bond[{2, 7}, "Double"], Bond[{2, 8}, "Double"], Bond[{2, 9}, "Single"], Bond[{3, 10}, "Single"], Bond[{4, 11}, "Single"], Bond[{9, 12}, "Single"], Bond[{9, 13}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 14}, "Single"], Bond[{10, 15}, "Single"], Bond[{11, 16}, "Single"], Bond[{11, 17}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{17, 3}, {{{0.4156, 0.001, 1.7362}, {-1.5085, -0.6383, -0.4244}, {1.5141, 0.5362, 0.6535}, {-1.0704, 0.9179, -0.5371}, {-0.4581, 1.093, 2.102}, {1.166, -0.698, 2.7636}, {-1.119, -1.2996, -1.6557}, {-2.8784, -0.6913, 0.0394}, {-0.4612, -1.2279, 0.851}, {1.3332, 0.4951, -0.7514}, {0.1182, 1.2911, -1.213}, {0.257, -1.941, 0.4396}, {-1.0889, -1.7585, 1.5733}, {2.2308, 0.926, -1.2081}, {1.2999, -0.5473, -1.0793}, {0.2774, 2.3524, -0.996}, {-0.0274, 1.1893, -2.2934}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "C1COS(=O)(=O)CS(=O)(=O)O1", "InChI" -> "InChI=1S/C3H6O6S2/c4-10(5)3-11(6,7)9-2-1-8-10/h1-3H2", "InChIKey" -> "RYIRMSRYCSMGJA-UHFFFAOYSA-N"|>, 349156 -> <|"Name" -> "pancratiastatin", "NCINumber" -> 349156, "CASNumber" -> "96203-70-2", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 32}, "Single"], Bond[{2, 33}, "Single"], Bond[{3, 34}, "Single"], Bond[{4, 35}, "Single"], Bond[{5, 18}, "Double"], Bond[{6, 21}, "Single"], Bond[{6, 23}, "Single"], Bond[{7, 22}, "Single"], Bond[{7, 23}, "Single"], Bond[{8, 20}, "Single"], Bond[{8, 38}, "Single"], Bond[{9, 11}, "Single"], Bond[{9, 18}, "Single"], Bond[{9, 30}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 16}, "Single"], Bond[{10, 24}, "Single"], Bond[{11, 13}, "Single"], Bond[{11, 25}, "Single"], Bond[{12, 1}, "Single"], Bond[{12, 10}, "Single"], Bond[{12, 26}, "Single"], Bond[{13, 2}, "Single"], Bond[{13, 15}, "Single"], Bond[{13, 27}, "Single"], Bond[{14, 3}, "Single"], Bond[{14, 12}, "Single"], Bond[{14, 28}, "Single"], Bond[{15, 4}, "Single"], Bond[{15, 14}, "Single"], Bond[{15, 29}, "Single"], Bond[{16, 17}, "Aromatic"], Bond[{16, 19}, "Aromatic"], Bond[{17, 18}, "Single"], Bond[{17, 20}, "Aromatic"], Bond[{19, 21}, "Aromatic"], Bond[{19, 31}, "Single"], Bond[{20, 22}, "Aromatic"], Bond[{21, 22}, "Aromatic"], Bond[{23, 36}, "Single"], Bond[{23, 37}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{38, 3}, {{{1.4646, 0.9088, -1.7197}, {-1.6438, 3.6569, 0.3181}, {2.671, 3.3438, -0.3296}, {0.6029, 4.6866, 1.1427}, {-3.4312, -1.1508, 1.0088}, {1.9221, -3.9712, -0.969}, {-0.2834, -4.9394, -0.846}, {-2.5809, -3.4982, -0.0598}, {-2.0776, 0.6186, 0.9953}, {0.3343, 0.5245, 0.4752}, {-0.9679, 1.3329, 0.3954}, {1.4399, 1.2679, -0.3295}, {-0.8123, 2.7284, 1.0447}, {1.3435, 2.8104, -0.2572}, {0.6361, 3.2591, 1.0259}, {0.1164, -0.9402, 0.1093}, {-1.1797, -1.5292, 0.2272}, {-2.3175, -0.7132, 0.7551}, {1.209, -1.7467, -0.2754}, {-1.3661, -2.8812, -0.1068}, {0.9823, -3.0716, -0.5772}, {-0.2698, -3.6204, -0.5035}, {1.1159, -5.1565, -1.1322}, {0.646, 0.5101, 1.531}, {-1.2533, 1.451, -0.6599}, {2.4153, 0.9539, 0.0631}, {-1.1686, 2.7387, 2.0823}, {0.8136, 3.2155, -1.1286}, {1.1947, 2.886, 1.8923}, {-2.9365, 1.1072, 1.2257}, {2.2198, -1.356, -0.3472}, {0.5642, 0.9561, -2.0856}, {-2.569, 3.4703, 0.563}, {3.0482, 3.0407, -1.1762}, {-0.1414, 4.9804, 0.5799}, {1.4943, -5.9342, -0.4588}, {1.212, -5.5074, -2.1661}, {-2.4472, -4.4315, -0.3067}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 14, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 15, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "c1c2c(c(c3c1OCO3)O)C(=O)N[C@@H]4[C@@H]2[C@H]([C@@H]([C@H]([C@H]4O)O)O)O", "InChI" -> "InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1", "InChIKey" -> "VREZDOWOLGNDPW-ALTGWBOUSA-N"|>, 349174 -> <|"Name" -> "piroxantrone", "NCINumber" -> 349174, "CASNumber" -> "91441-23-5", "Molecule" -> Molecule[{"C", "C", "N", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "O", "C", "C", "C", "C", "N", "O", "O", "N", "N", "C", "O", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{2, 1}, "Aromatic"], Bond[{3, 1}, "Aromatic"], Bond[{4, 1}, "Single"], Bond[{5, 2}, "Aromatic"], Bond[{6, 4}, "Aromatic"], Bond[{7, 5}, "Single"], Bond[{7, 6}, "Single"], Bond[{8, 3}, "Aromatic"], Bond[{8, 9}, "Aromatic"], Bond[{9, 2}, "Aromatic"], Bond[{10, 5}, "Aromatic"], Bond[{11, 4}, "Aromatic"], Bond[{12, 6}, "Aromatic"], Bond[{13, 9}, "Aromatic"], Bond[{13, 31}, "Single"], Bond[{14, 7}, "Double"], Bond[{15, 10}, "Aromatic"], Bond[{15, 13}, "Aromatic"], Bond[{15, 32}, "Single"], Bond[{16, 8}, "Single"], Bond[{16, 33}, "Single"], Bond[{16, 34}, "Single"], Bond[{17, 11}, "Aromatic"], Bond[{17, 35}, "Single"], Bond[{18, 12}, "Aromatic"], Bond[{18, 17}, "Aromatic"], Bond[{18, 36}, "Single"], Bond[{19, 10}, "Single"], Bond[{19, 37}, "Single"], Bond[{20, 12}, "Single"], Bond[{20, 38}, "Single"], Bond[{21, 11}, "Single"], Bond[{21, 39}, "Single"], Bond[{22, 26}, "Single"], Bond[{22, 40}, "Single"], Bond[{23, 28}, "Single"], Bond[{23, 41}, "Single"], Bond[{23, 42}, "Single"], Bond[{24, 27}, "Single"], Bond[{24, 43}, "Single"], Bond[{24, 44}, "Single"], Bond[{25, 30}, "Single"], Bond[{25, 45}, "Single"], Bond[{26, 16}, "Single"], Bond[{26, 46}, "Single"], Bond[{26, 47}, "Single"], Bond[{27, 19}, "Single"], Bond[{27, 48}, "Single"], Bond[{27, 49}, "Single"], Bond[{28, 24}, "Single"], Bond[{28, 50}, "Single"], Bond[{28, 51}, "Single"], Bond[{29, 22}, "Single"], Bond[{29, 52}, "Single"], Bond[{29, 53}, "Single"], Bond[{30, 29}, "Single"], Bond[{30, 54}, "Single"], Bond[{30, 55}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{55, 3}, {{{1.5251, -0.2069, 0.0543}, {0.1314, -0.2446, 0.0405}, {1.9945, 1.0459, 0.0202}, {2.2739, -1.4447, 0.1011}, {-0.7227, -1.3449, 0.0822}, {1.5315, -2.6547, 0.1407}, {0.0092, -2.6542, 0.1434}, {0.8566, 1.8022, -0.03}, {-0.3042, 1.0609, -0.029}, {-2.1055, -1.0956, 0.0358}, {3.6721, -1.4784, 0.1005}, {2.23, -3.8698, 0.1789}, {-1.6672, 1.3517, -0.0743}, {-0.5687, -3.7355, 0.2031}, {-2.5457, 0.2487, -0.0366}, {0.974, 3.2495, -0.0354}, {4.3467, -2.6947, 0.1379}, {3.6255, -3.8898, 0.1771}, {-3.0797, -2.1097, 0.1444}, {1.6087, -5.0895, 0.2181}, {4.4348, -0.3424, 0.0621}, {1.6031, 5.2432, -1.3522}, {-5.4455, -5.3574, 2.9485}, {-4.25, -3.7567, 1.5227}, {2.7345, 7.7068, -3.8945}, {1.5027, 3.7749, -1.3714}, {-3.2378, -2.6115, 1.515}, {-4.4262, -4.3132, 2.933}, {2.101, 5.7402, -2.6427}, {2.1813, 7.2703, -2.6579}, {-2.047, 2.3666, -0.1302}, {-3.6156, 0.4559, -0.0562}, {1.6454, 3.5168, 0.7892}, {-0.0106, 3.6743, 0.1885}, {5.4335, -2.7134, 0.135}, {4.1521, -4.8408, 0.2048}, {-3.976, -1.8033, -0.2293}, {0.636, -4.933, 0.201}, {3.8186, 0.4237, 0.038}, {2.261, 5.5249, -0.6231}, {-5.4945, -5.7701, 3.8792}, {-5.1698, -6.112, 2.3195}, {-3.9139, -4.5512, 0.8439}, {-5.2129, -3.3975, 1.1367}, {2.7407, 8.6793, -3.874}, {0.8253, 3.4593, -2.1747}, {2.4869, 3.3371, -1.5796}, {-3.5965, -1.8021, 2.1635}, {-2.285, -2.9651, 1.9238}, {-3.4793, -4.7246, 3.2989}, {-4.73, -3.5151, 3.6189}, {1.4443, 5.416, -3.4593}, {3.0954, 5.3277, -2.8551}, {1.1852, 7.7115, -2.5462}, {2.8231, 7.6348, -1.8488}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "c1cc2c3c(c1NCCCN)C(=O)c4c(ccc(c4-c3nn2CCNCCO)O)O", "InChI" -> "InChI=1S/C21H25N5O4/c22-6-1-7-24-12-2-3-13-17-16(12)21(30)19-15(29)5-4-14(28)18(19)20(17)25-26(13)10-8-23-9-11-27/h2-5,23-24,27-29H,1,6-11,22H2", "InChIKey" -> "QEWPVAOWLNMLRI-UHFFFAOYSA-N"|>, 349438 -> <|"Name" -> "4-ipomeanol", "NCINumber" -> 349438, "CASNumber" -> "32954-58-8", "Molecule" -> Molecule[{"O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 5}, "Single"], Bond[{1, 21}, "Single"], Bond[{2, 11}, "Aromatic"], Bond[{2, 12}, "Aromatic"], Bond[{3, 7}, "Double"], Bond[{4, 5}, "Single"], Bond[{4, 6}, "Single"], Bond[{4, 13}, "Single"], Bond[{4, 14}, "Single"], Bond[{5, 8}, "Single"], Bond[{5, 15}, "Single"], Bond[{6, 7}, "Single"], Bond[{6, 16}, "Single"], Bond[{6, 17}, "Single"], Bond[{7, 9}, "Single"], Bond[{8, 18}, "Single"], Bond[{8, 19}, "Single"], Bond[{8, 20}, "Single"], Bond[{9, 10}, "Aromatic"], Bond[{9, 11}, "Aromatic"], Bond[{10, 12}, "Aromatic"], Bond[{10, 22}, "Single"], Bond[{11, 23}, "Single"], Bond[{12, 24}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{24, 3}, {{{2.2043, 2.034, 2.0064}, {-2.7504, -3.2557, -0.4891}, {1.2639, -2.237, -1.1616}, {1.1864, 0.4069, 0.5648}, {1.6683, 1.8531, 0.6972}, {0.7121, 0.0565, -0.8407}, {0.3736, -1.4189, -0.9271}, {0.5524, 2.8733, 0.519}, {-0.9994, -1.846, -0.693}, {-2.1681, -1.0922, -0.3809}, {-1.4207, -3.1606, -0.7407}, {-3.2002, -1.9951, -0.272}, {2.0032, -0.268, 0.8548}, {0.3901, 0.2124, 1.2953}, {2.4692, 2.059, -0.0217}, {1.5045, 0.258, -1.5718}, {-0.1495, 0.6571, -1.1455}, {0.9254, 3.884, 0.7188}, {-0.2596, 2.6936, 1.2325}, {0.1403, 2.8557, -0.4934}, {2.9818, 1.4549, 2.0909}, {-2.2592, -0.0229, -0.2511}, {-0.912, -4.0958, -0.9351}, {-4.2562, -1.9064, -0.0559}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 5, "Direction" -> "Clockwise"|>}}], "SMILES" -> "CC(CCC(=O)c1ccoc1)O", "InChI" -> "InChI=1S/C9H12O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-7,10H,2-3H2,1H3", "InChIKey" -> "RJYQLMILDVERHH-UHFFFAOYSA-N"|>, 352122 -> <|"Name" -> "trimetrexate", "NCINumber" -> 352122, "CASNumber" -> "52128-35-5", "Molecule" -> Molecule[{"O", "O", "O", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 21}, "Single"], Bond[{1, 25}, "Single"], Bond[{2, 22}, "Single"], Bond[{2, 26}, "Single"], Bond[{3, 23}, "Single"], Bond[{3, 27}, "Single"], Bond[{4, 11}, "Single"], Bond[{4, 17}, "Single"], Bond[{4, 31}, "Single"], Bond[{5, 13}, "Aromatic"], Bond[{5, 24}, "Aromatic"], Bond[{6, 18}, "Aromatic"], Bond[{6, 24}, "Aromatic"], Bond[{7, 18}, "Single"], Bond[{7, 38}, "Single"], Bond[{7, 39}, "Single"], Bond[{8, 24}, "Single"], Bond[{8, 40}, "Single"], Bond[{8, 41}, "Single"], Bond[{9, 10}, "Aromatic"], Bond[{9, 11}, "Single"], Bond[{9, 14}, "Aromatic"], Bond[{10, 12}, "Aromatic"], Bond[{10, 16}, "Single"], Bond[{11, 28}, "Single"], Bond[{11, 29}, "Single"], Bond[{12, 13}, "Aromatic"], Bond[{12, 18}, "Aromatic"], Bond[{13, 15}, "Aromatic"], Bond[{14, 15}, "Aromatic"], Bond[{14, 30}, "Single"], Bond[{15, 32}, "Single"], Bond[{16, 33}, "Single"], Bond[{16, 34}, "Single"], Bond[{16, 35}, "Single"], Bond[{17, 19}, "Aromatic"], Bond[{17, 20}, "Aromatic"], Bond[{19, 22}, "Aromatic"], Bond[{19, 36}, "Single"], Bond[{20, 21}, "Aromatic"], Bond[{20, 37}, "Single"], Bond[{21, 23}, "Aromatic"], Bond[{22, 23}, "Aromatic"], Bond[{25, 42}, "Single"], Bond[{25, 43}, "Single"], Bond[{25, 44}, "Single"], Bond[{26, 45}, "Single"], Bond[{26, 46}, "Single"], Bond[{26, 47}, "Single"], Bond[{27, 48}, "Single"], Bond[{27, 49}, "Single"], Bond[{27, 50}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{50, 3}, {{{-2.2297, -4.2054, 1.2799}, {-1.3118, -3.4874, -3.4185}, {-2.4338, -5.0967, -1.2948}, {0.3396, -0.3313, -0.3245}, {3.5713, 5.037, 0.6042}, {1.5895, 6.2856, 0.3904}, {-0.4879, 5.3532, 0.2925}, {3.6477, 7.3447, 0.4277}, {1.5599, 1.3894, 0.8683}, {0.7918, 2.5768, 0.7591}, {0.9445, 0.0044, 0.9569}, {1.4561, 3.8611, 0.6245}, {2.8568, 3.9102, 0.6739}, {2.9537, 1.4906, 0.8802}, {3.5752, 2.7346, 0.7977}, {-0.7187, 2.4992, 0.7719}, {-0.3123, -1.5552, -0.5033}, {0.8867, 5.1439, 0.4458}, {-0.5211, -2.0121, -1.8107}, {-0.908, -2.2761, 0.539}, {-1.6224, -3.4605, 0.299}, {-1.2428, -3.1806, -2.0834}, {-1.756, -3.9336, -1.0207}, {2.9093, 6.1793, 0.4629}, {-2.192, -3.7107, 2.6112}, {-2.513, -4.1147, -3.8542}, {-1.8048, -6.2417, -0.7204}, {1.7149, -0.7371, 1.2042}, {0.2242, -0.0052, 1.782}, {3.5765, 0.6014, 0.9591}, {0.9516, -0.1056, -1.106}, {4.6625, 2.7838, 0.822}, {-1.1135, 2.6744, -0.2332}, {-1.1015, 1.5325, 1.1054}, {-1.1348, 3.2225, 1.4796}, {-0.1249, -1.4454, -2.6508}, {-0.8202, -1.8999, 1.5496}, {-0.6099, 6.3542, 0.1538}, {-0.836, 4.8398, -0.51}, {3.078, 8.1142, 0.7502}, {4.5311, 7.197, 0.8951}, {-2.7497, -4.4091, 3.2427}, {-2.68, -2.7334, 2.6856}, {-1.1645, -3.6724, 2.9875}, {-2.6283, -3.8993, -4.9213}, {-3.3996, -3.7231, -3.3435}, {-2.4364, -5.2008, -3.7497}, {-1.9434, -7.0783, -1.4122}, {-0.7277, -6.1091, -0.5656}, {-2.2961, -6.5053, 0.2209}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "Cc1c(ccc2c1c(nc(n2)N)N)CNc3cc(c(c(c3)OC)OC)OC", "InChI" -> "InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)", "InChIKey" -> "NOYPYLRCIDNJJB-UHFFFAOYSA-N"|>, 353451 -> <|"Name" -> "mitozolomide", "NCINumber" -> 353451, "CASNumber" -> "85622-95-3", "Molecule" -> Molecule[{"Cl", "O", "O", "N", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 15}, "Single"], Bond[{2, 12}, "Double"], Bond[{3, 16}, "Double"], Bond[{4, 10}, "Aromatic"], Bond[{4, 12}, "Aromatic"], Bond[{4, 14}, "Aromatic"], Bond[{5, 7}, "Aromatic"], Bond[{5, 11}, "Single"], Bond[{5, 12}, "Aromatic"], Bond[{6, 7}, "Aromatic"], Bond[{6, 10}, "Aromatic"], Bond[{8, 13}, "Aromatic"], Bond[{8, 14}, "Aromatic"], Bond[{9, 16}, "Single"], Bond[{9, 22}, "Single"], Bond[{9, 23}, "Single"], Bond[{10, 13}, "Aromatic"], Bond[{11, 15}, "Single"], Bond[{11, 17}, "Single"], Bond[{11, 18}, "Single"], Bond[{13, 16}, "Single"], Bond[{14, 19}, "Single"], Bond[{15, 20}, "Single"], Bond[{15, 21}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{23, 3}, {{{-2.3525, -4.8655, 1.2111}, {-2.575, -0.2437, -0.1626}, {3.607, 1.7538, -0.3093}, {-0.5475, 0.7436, -0.2408}, {-0.6135, -1.5326, -0.2746}, {1.4302, -0.521, -0.2799}, {0.7623, -1.5806, -0.2755}, {0.1428, 2.8561, -0.2424}, {2.7198, 3.8365, -0.2825}, {0.816, 0.68, -0.2693}, {-1.2898, -2.8232, -0.2356}, {-1.3614, -0.3703, -0.2233}, {1.2397, 1.9968, -0.27}, {-0.9074, 2.0646, -0.2239}, {-1.5464, -3.2803, 1.1949}, {2.6169, 2.4746, -0.2898}, {-0.6732, -3.5523, -0.7752}, {-2.2401, -2.7344, -0.776}, {-1.9437, 2.3791, -0.1993}, {-0.6089, -3.3758, 1.7517}, {-2.187, -2.5722, 1.7298}, {1.8794, 4.4023, -0.2645}, {3.6325, 4.2647, -0.2929}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "c1nc(c2n1c(=O)n(nn2)CCCl)C(=O)N", "InChI" -> "InChI=1S/C7H7ClN6O2/c8-1-2-14-7(16)13-3-10-4(5(9)15)6(13)11-12-14/h3H,1-2H2,(H2,9,15)", "InChIKey" -> "QXYYYPFGTSJXNS-UHFFFAOYSA-N"|>, 354646 -> <|"Name" -> "morpholinodoxorubicin", "NCINumber" -> 354646, "CASNumber" -> "80790-68-7", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{2, 17}, "Single"], Bond[{2, 19}, "Single"], Bond[{3, 67}, "Single"], Bond[{4, 68}, "Single"], Bond[{5, 30}, "Single"], Bond[{5, 31}, "Single"], Bond[{6, 28}, "Single"], Bond[{6, 71}, "Single"], Bond[{7, 32}, "Single"], Bond[{7, 72}, "Single"], Bond[{8, 29}, "Double"], Bond[{9, 35}, "Single"], Bond[{9, 74}, "Single"], Bond[{10, 36}, "Double"], Bond[{11, 37}, "Double"], Bond[{12, 40}, "Single"], Bond[{12, 44}, "Single"], Bond[{13, 25}, "Single"], Bond[{13, 26}, "Single"], Bond[{14, 13}, "Single"], Bond[{14, 15}, "Single"], Bond[{14, 16}, "Single"], Bond[{14, 45}, "Single"], Bond[{15, 17}, "Single"], Bond[{15, 46}, "Single"], Bond[{15, 47}, "Single"], Bond[{16, 3}, "Single"], Bond[{16, 19}, "Single"], Bond[{16, 48}, "Single"], Bond[{17, 1}, "Single"], Bond[{17, 49}, "Single"], Bond[{18, 1}, "Single"], Bond[{18, 21}, "Single"], Bond[{18, 22}, "Single"], Bond[{18, 50}, "Single"], Bond[{19, 27}, "Single"], Bond[{19, 51}, "Single"], Bond[{20, 4}, "Single"], Bond[{20, 21}, "Single"], Bond[{20, 23}, "Single"], Bond[{20, 29}, "Single"], Bond[{21, 52}, "Single"], Bond[{21, 53}, "Single"], Bond[{22, 24}, "Aromatic"], Bond[{22, 28}, "Aromatic"], Bond[{23, 24}, "Single"], Bond[{23, 54}, "Single"], Bond[{23, 55}, "Single"], Bond[{24, 32}, "Aromatic"], Bond[{25, 30}, "Single"], Bond[{25, 56}, "Single"], Bond[{25, 57}, "Single"], Bond[{26, 31}, "Single"], Bond[{26, 58}, "Single"], Bond[{26, 59}, "Single"], Bond[{27, 60}, "Single"], Bond[{27, 61}, "Single"], Bond[{27, 62}, "Single"], Bond[{28, 33}, "Aromatic"], Bond[{29, 35}, "Single"], Bond[{30, 63}, "Single"], Bond[{30, 64}, "Single"], Bond[{31, 65}, "Single"], Bond[{31, 66}, "Single"], Bond[{32, 34}, "Aromatic"], Bond[{33, 34}, "Aromatic"], Bond[{33, 36}, "Single"], Bond[{34, 37}, "Single"], Bond[{35, 69}, "Single"], Bond[{35, 70}, "Single"], Bond[{36, 38}, "Single"], Bond[{37, 39}, "Single"], Bond[{38, 39}, "Aromatic"], Bond[{38, 40}, "Aromatic"], Bond[{39, 41}, "Aromatic"], Bond[{40, 42}, "Aromatic"], Bond[{41, 43}, "Aromatic"], Bond[{41, 73}, "Single"], Bond[{42, 43}, "Aromatic"], Bond[{42, 75}, "Single"], Bond[{43, 76}, "Single"], Bond[{44, 77}, "Single"], Bond[{44, 78}, "Single"], Bond[{44, 79}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{79, 3}, {{{0.9269, -0.2288, -1.1913}, {2.9152, -1.119, -1.9473}, {6.0475, -2.2517, -0.2631}, {0.4083, 4.4439, -0.0091}, {5.838, 1.967, 2.9925}, {-1.1118, -1.7956, -0.744}, {-4.1883, 2.7588, -1.1766}, {0.5925, 2.294, 2.2948}, {-2.4764, 2.2204, 2.4884}, {-3.255, -3.1517, -1.506}, {-6.1716, 1.2423, -1.6125}, {-5.4424, -4.6896, -1.0863}, {4.5378, 0.1183, 1.1154}, {4.011, -1.2429, 0.7768}, {2.5087, -1.1723, 0.4268}, {4.6566, -1.9916, -0.4362}, {2.315, -0.3853, -0.8725}, {0.2022, 0.6957, -0.3633}, {4.3251, -1.334, -1.7941}, {-0.1949, 3.1513, 0.1499}, {0.7451, 2.1272, -0.495}, {-1.2815, 0.5862, -0.7195}, {-1.5122, 3.1188, -0.6289}, {-2.0916, 1.7356, -0.7973}, {3.8663, 0.69, 2.3152}, {5.9981, 0.1129, 1.3852}, {5.1213, -0.0756, -2.1326}, {-1.8958, -0.6792, -0.8711}, {-0.3076, 2.8713, 1.6712}, {4.4378, 2.0584, 2.717}, {6.5222, 1.4909, 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5.1317, 0.1468}, {-1.2847, 3.6007, 3.4312}, {-2.0303, 4.1594, 1.9405}, {-0.2397, -1.5842, -1.1413}, {-5.1219, 2.5259, -1.3874}, {-8.1571, -0.2238, -1.4371}, {-2.0573, 1.5309, 3.0378}, {-7.9867, -4.4971, -1.1482}, {-9.3134, -2.4069, -1.317}, {-4.5063, -5.9302, 0.2473}, {-5.9775, -5.1631, 0.8699}, {-4.459, -4.2204, 0.7107}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 14, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 17, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 19, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 20, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N6CCOCC6)O", "InChI" -> "InChI=1S/C31H35NO12/c1-14-26(35)17(32-6-8-42-9-7-32)10-21(43-14)44-19-12-31(40,20(34)13-33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-4-3-5-18(41-2)22(15)29(25)38/h3-5,14,17,19,21,26,33,35,37,39-40H,6-13H2,1-2H3/t14-,17-,19-,21-,26+,31-/m0/s1", "InChIKey" -> "SXCIMUIAZXOVIR-PUCKCBAPSA-N"|>, 355644 -> <|"Name" -> "teloxantrone", "NCINumber" -> 355644, "CASNumber" -> "91441-48-4", "Molecule" -> Molecule[{"C", "C", "N", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "O", "C", "C", "C", "C", "N", "O", "O", "N", "N", "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{2, 1}, "Aromatic"], Bond[{3, 1}, "Aromatic"], Bond[{4, 1}, "Single"], Bond[{5, 2}, "Aromatic"], Bond[{6, 4}, "Aromatic"], Bond[{7, 5}, "Single"], Bond[{7, 6}, "Single"], Bond[{8, 3}, "Aromatic"], Bond[{8, 9}, "Aromatic"], Bond[{9, 2}, "Aromatic"], Bond[{10, 5}, "Aromatic"], Bond[{11, 4}, "Aromatic"], Bond[{12, 6}, "Aromatic"], Bond[{13, 9}, "Aromatic"], Bond[{13, 31}, "Single"], Bond[{14, 7}, "Double"], Bond[{15, 10}, "Aromatic"], Bond[{15, 13}, "Aromatic"], Bond[{15, 32}, "Single"], Bond[{16, 8}, "Single"], Bond[{16, 33}, "Single"], Bond[{16, 34}, "Single"], Bond[{17, 11}, "Aromatic"], Bond[{17, 35}, "Single"], Bond[{18, 12}, "Aromatic"], Bond[{18, 17}, "Aromatic"], Bond[{18, 36}, "Single"], Bond[{19, 10}, "Single"], Bond[{19, 37}, "Single"], Bond[{20, 12}, "Single"], Bond[{20, 38}, "Single"], Bond[{21, 11}, "Single"], Bond[{21, 39}, "Single"], Bond[{22, 25}, "Single"], Bond[{22, 40}, "Single"], Bond[{23, 27}, "Single"], Bond[{23, 41}, "Single"], Bond[{24, 30}, "Single"], Bond[{24, 42}, "Single"], Bond[{25, 16}, "Single"], Bond[{25, 43}, "Single"], Bond[{25, 44}, "Single"], Bond[{26, 19}, "Single"], Bond[{26, 45}, "Single"], Bond[{26, 46}, "Single"], Bond[{27, 26}, "Single"], Bond[{27, 47}, "Single"], Bond[{27, 48}, "Single"], Bond[{28, 22}, "Single"], Bond[{28, 49}, "Single"], Bond[{28, 50}, "Single"], Bond[{29, 23}, "Single"], Bond[{29, 51}, "Single"], Bond[{29, 52}, "Single"], Bond[{29, 53}, "Single"], Bond[{30, 28}, "Single"], Bond[{30, 54}, "Single"], Bond[{30, 55}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{55, 3}, {{{1.577, -0.2012, 0.0687}, {0.1832, -0.2322, 0.0547}, {2.0518, 1.0499, 0.0469}, {2.3196, -1.443, 0.1053}, {-0.6755, -1.329, 0.0827}, {1.5713, -2.6502, 0.126}, {0.0494, -2.6427, 0.1151}, {0.9171, 1.8116, 0.0054}, {-0.2471, 1.0755, 0.0029}, {-2.0573, -1.0737, 0.0494}, {3.7177, -1.483, 0.1139}, {2.2638, -3.8688, 0.1541}, {-1.6094, 1.3723, -0.0335}, {-0.5363, -3.7208, 0.1308}, {-2.4927, 0.2729, -0.0035}, {1.041, 3.2584, 0.005}, {4.3864, -2.7027, 0.142}, {3.6595, -3.8948, 0.162}, {-3.0336, -2.087, 0.1574}, {1.637, -5.0861, 0.1735}, {4.4856, -0.3498, 0.0939}, {1.6631, 5.2539, -1.314}, {-4.4801, 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"InChI=1S/C21H25N5O4/c1-22-6-7-24-12-2-3-13-17-16(12)21(30)19-15(29)5-4-14(28)18(19)20(17)25-26(13)10-8-23-9-11-27/h2-5,22-24,27-29H,6-11H2,1H3", "InChIKey" -> "XASBSYHEEHVCSJ-UHFFFAOYSA-N"|>, 356894 -> <|"Name" -> "gusperimus", "NCINumber" -> 356894, "CASNumber" -> "98629-43-7", "Molecule" -> Molecule[{"O", "O", "O", "N", "N", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 24}, "Single"], Bond[{1, 60}, "Single"], Bond[{2, 23}, "Double"], Bond[{3, 25}, "Double"], Bond[{4, 16}, "Single"], Bond[{4, 20}, "Single"], Bond[{4, 46}, "Single"], Bond[{5, 19}, "Single"], Bond[{5, 25}, "Single"], Bond[{5, 53}, "Single"], Bond[{6, 23}, "Single"], Bond[{6, 24}, "Single"], Bond[{6, 55}, "Single"], Bond[{7, 21}, "Single"], Bond[{7, 27}, "Double"], Bond[{8, 26}, "Single"], Bond[{8, 58}, "Single"], Bond[{8, 59}, "Single"], Bond[{9, 27}, "Single"], Bond[{9, 61}, "Single"], Bond[{9, 62}, "Single"], Bond[{10, 27}, "Single"], Bond[{10, 63}, "Single"], Bond[{10, 64}, "Single"], Bond[{11, 12}, "Single"], Bond[{11, 13}, "Single"], Bond[{11, 28}, "Single"], Bond[{11, 29}, "Single"], Bond[{12, 17}, "Single"], Bond[{12, 30}, "Single"], Bond[{12, 31}, "Single"], Bond[{13, 18}, "Single"], Bond[{13, 32}, "Single"], Bond[{13, 33}, "Single"], Bond[{14, 15}, "Single"], Bond[{14, 16}, "Single"], Bond[{14, 34}, "Single"], Bond[{14, 35}, "Single"], Bond[{15, 19}, "Single"], Bond[{15, 36}, "Single"], Bond[{15, 37}, "Single"], Bond[{16, 38}, "Single"], Bond[{16, 39}, "Single"], Bond[{17, 21}, "Single"], Bond[{17, 40}, "Single"], Bond[{17, 41}, "Single"], Bond[{18, 23}, "Single"], Bond[{18, 42}, "Single"], Bond[{18, 43}, "Single"], Bond[{19, 44}, "Single"], Bond[{19, 45}, "Single"], Bond[{20, 22}, "Single"], Bond[{20, 47}, "Single"], Bond[{20, 48}, "Single"], Bond[{21, 49}, "Single"], Bond[{21, 50}, "Single"], Bond[{22, 26}, "Single"], Bond[{22, 51}, "Single"], Bond[{22, 52}, "Single"], Bond[{24, 25}, "Single"], Bond[{24, 54}, "Single"], Bond[{26, 56}, "Single"], Bond[{26, 57}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{64, 3}, {{{-1.606, -0.2884, -4.1584}, {2.3452, -1.2683, -3.3783}, {-2.2169, 1.1717, -1.2199}, {0.2547, 6.7982, 1.261}, {-0.902, 2.2292, -2.7877}, {0.3677, -0.3041, -3.0163}, {-0.9245, -8.8376, 0.8975}, {1.4353, 9.9383, 4.8558}, {-1.44, -10.8028, 1.9195}, {-0.0791, -9.4636, 3.0365}, {-0.0767, -4.7729, -1.7883}, {0.1393, -5.4513, -0.4341}, {0.5654, -3.386, -1.8275}, {-0.4269, 5.2385, -0.5051}, {-0.1805, 3.8559, -1.1074}, {0.5213, 5.4878, 0.6697}, {-0.5288, -6.826, -0.3889}, {0.4862, -2.7745, -3.224}, {-1.1182, 3.5667, -2.2763}, {1.1589, 7.0553, 2.3845}, {-0.2288, -7.5542, 0.9208}, {0.8187, 8.3923, 3.0469}, {1.1302, -1.4059, -3.2337}, {-1.0627, -0.2284, -2.8562}, {-1.4404, 1.1122, -2.1696}, {1.7655, 8.6708, 4.2144}, {-0.793, -9.6181, 1.9}, {-1.1506, -4.6838, -1.9925}, {0.352, -5.4, -2.5795}, {-0.2646, -4.8202, 0.3667}, {1.2152, -5.5592, -0.2492}, {0.0733, -2.7304, -1.0987}, {1.6171, -3.4551, -1.5219}, {-1.4684, 5.3089, -0.1671}, {-0.2815, 6.008, -1.2736}, {-0.31, 3.093, -0.3296}, {0.8599, 3.7779, -1.4481}, {0.3861, 4.7006, 1.4214}, {1.5574, 5.4417, 0.3133}, {-1.6136, -6.7129, -0.509}, {-0.1818, -7.4375, -1.2314}, {1.0245, -3.3987, -3.9476}, {-0.5483, -2.7236, -3.575}, {-0.9357, 4.2656, -3.0989}, {-2.165, 3.6626, -1.9677}, {-0.7124, 6.8392, 1.5827}, {2.1952, 7.0792, 2.027}, {1.0752, 6.253, 3.128}, {-0.5718, -6.9474, 1.7673}, {0.8538, -7.705, 1.0094}, {0.891, 9.2018, 2.3091}, {-0.2182, 8.3733, 3.407}, {-0.4984, 2.1101, -3.7118}, {-1.4262, -1.066, -2.2545}, {0.8918, 0.5598, -3.032}, {1.701, 7.8651, 4.9542}, {2.8002, 8.7119, 3.8573}, {2.0432, 10.0804, 5.6614}, {0.4827, 9.9061, 5.2167}, {-2.573, -0.2667, -4.0459}, {-2.0942, -10.8437, 1.1433}, {-1.9222, -10.9606, 2.7959}, {0.3389, -10.3346, 3.3435}, {0.6137, -8.7274, 2.9947}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 24, "Direction" -> "Clockwise"|>}}], "SMILES" -> "C(CCCNC(=N)N)CCC(=O)NC(C(=O)NCCCCNCCCN)O", "InChI" -> "InChI=1S/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23)", "InChIKey" -> "IDINUJSAMVOPCM-UHFFFAOYSA-N"|>, 357704 -> <|"Name" -> "cyanomorpholino-ADR", "NCINumber" -> 357704, "CASNumber" -> "88254-07-3", "Molecule" -> Molecule[{"O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 18}, "Single"], Bond[{1, 19}, "Single"], Bond[{2, 18}, "Single"], Bond[{2, 20}, "Single"], Bond[{3, 17}, "Single"], Bond[{3, 68}, "Single"], Bond[{4, 69}, "Single"], Bond[{5, 29}, "Single"], Bond[{5, 30}, "Single"], Bond[{6, 31}, "Single"], Bond[{6, 72}, "Single"], Bond[{7, 33}, "Single"], Bond[{7, 73}, "Single"], Bond[{8, 32}, "Double"], Bond[{9, 37}, "Single"], Bond[{9, 75}, "Single"], Bond[{10, 38}, "Double"], Bond[{11, 39}, "Double"], Bond[{12, 42}, "Single"], Bond[{12, 46}, "Single"], Bond[{13, 15}, "Single"], Bond[{13, 26}, "Single"], Bond[{13, 27}, "Single"], Bond[{14, 36}, "Triple"], Bond[{15, 16}, "Single"], Bond[{15, 17}, "Single"], Bond[{15, 47}, "Single"], Bond[{16, 18}, "Single"], Bond[{16, 48}, "Single"], Bond[{16, 49}, "Single"], Bond[{17, 20}, "Single"], Bond[{17, 50}, "Single"], Bond[{18, 51}, "Single"], Bond[{19, 22}, "Single"], Bond[{19, 23}, "Single"], Bond[{19, 52}, "Single"], Bond[{20, 28}, "Single"], Bond[{20, 53}, "Single"], Bond[{21, 4}, "Single"], Bond[{21, 22}, "Single"], Bond[{21, 24}, "Single"], Bond[{21, 32}, "Single"], Bond[{22, 54}, "Single"], Bond[{22, 55}, "Single"], Bond[{23, 25}, "Aromatic"], Bond[{23, 31}, "Aromatic"], Bond[{24, 25}, "Single"], Bond[{24, 56}, "Single"], Bond[{24, 57}, "Single"], Bond[{25, 33}, "Aromatic"], Bond[{26, 29}, "Single"], Bond[{26, 36}, "Single"], Bond[{26, 58}, "Single"], Bond[{27, 30}, "Single"], Bond[{27, 59}, "Single"], Bond[{27, 60}, "Single"], Bond[{28, 61}, "Single"], Bond[{28, 62}, "Single"], Bond[{28, 63}, "Single"], Bond[{29, 64}, "Single"], Bond[{29, 65}, "Single"], Bond[{30, 66}, "Single"], Bond[{30, 67}, "Single"], Bond[{31, 34}, "Aromatic"], Bond[{32, 37}, "Single"], Bond[{33, 35}, "Aromatic"], Bond[{34, 35}, "Aromatic"], Bond[{34, 38}, "Single"], Bond[{35, 39}, "Single"], Bond[{37, 70}, "Single"], Bond[{37, 71}, "Single"], Bond[{38, 40}, "Single"], Bond[{39, 41}, "Single"], Bond[{40, 41}, "Aromatic"], Bond[{40, 42}, "Aromatic"], Bond[{41, 43}, "Aromatic"], Bond[{42, 44}, "Aromatic"], Bond[{43, 45}, "Aromatic"], Bond[{43, 74}, "Single"], Bond[{44, 45}, "Aromatic"], Bond[{44, 76}, "Single"], Bond[{45, 77}, "Single"], Bond[{46, 78}, "Single"], Bond[{46, 79}, "Single"], Bond[{46, 80}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{80, 3}, {{{0.4428, 0.4531, 1.0291}, {1.9838, -0.5066, 2.4162}, {3.6286, -2.843, 1.6161}, {0.006, 3.2591, 1.9329}, {6.3896, -2.2362, -2.9888}, {-1.3724, -1.2643, -0.1463}, {-4.3865, 3.3432, -0.1318}, {0.6229, 5.7444, 1.38}, {1.9346, 5.1214, -1.4966}, {-3.575, -2.5545, -0.8884}, {-6.4207, 1.8831, -0.5651}, {-5.7611, -4.0847, -0.4421}, {4.5669, -1.6784, -0.7662}, {4.9538, 1.3464, -2.5533}, {3.9745, -0.8164, 0.3135}, {2.4827, -0.5094, 0.0593}, {4.1109, -1.4957, 1.7061}, {1.8416, 0.2559, 1.2214}, {0.0177, 1.1678, -0.13}, {3.3487, -0.7077, 2.7878}, {-0.1682, 3.6149, 0.5528}, {0.5709, 2.5887, -0.2993}, {-1.5017, 1.1131, -0.122}, {-1.6643, 3.638, 0.2092}, {-2.2819, 2.2755, -0.0277}, {4.3019, 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4.0803}, {4.3741, -1.6279, 4.4716}, {4.854, -1.6859, -4.2268}, {4.5275, -3.0948, -3.2151}, {7.7123, -2.8507, -1.5535}, {6.2163, -3.791, -1.6333}, {3.8161, -3.1357, 0.7034}, {-0.1003, 4.0792, 2.457}, {0.6712, 6.6601, -0.9945}, {-0.1013, 5.2438, -1.7015}, {-0.6858, -1.0894, 0.5324}, {-5.3375, 3.1373, -0.2853}, {-8.4205, 0.4286, -0.4442}, {2.6224, 5.5792, -0.9773}, {-8.3005, -3.8569, -0.4075}, {-9.6023, -1.7443, -0.415}, {-4.7713, -5.394, 0.7837}, {-6.1814, -4.6188, 1.5267}, {-4.6539, -3.7047, 1.3049}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 15, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 17, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 19, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 20, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 21, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 26, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N6CCOCC6C#N)O", "InChI" -> "InChI=1S/C32H34N2O12/c1-14-27(37)18(34-6-7-44-13-15(34)11-33)8-22(45-14)46-20-10-32(42,21(36)12-35)9-17-24(20)31(41)26-25(29(17)39)28(38)16-4-3-5-19(43-2)23(16)30(26)40/h3-5,14-15,18,20,22,27,35,37,39,41-42H,6-10,12-13H2,1-2H3", "InChIKey" -> "YIMDLWDNDGKDTJ-UHFFFAOYSA-N"|>, 361456 -> <|"Name" -> "pyrazine diazohydroxide", "NCINumber" -> 361456, "CASNumber" -> "103829-56-7", "Molecule" -> Molecule[{"O", "N", "N", "N", "N", "C", "C", "C", "C", "H", "H", "H", "H"}, {Bond[{1, 5}, "Double"], Bond[{2, 5}, "Single"], Bond[{2, 6}, "Single"], Bond[{2, 11}, "Single"], Bond[{3, 6}, "Aromatic"], Bond[{3, 8}, "Aromatic"], Bond[{4, 7}, "Aromatic"], Bond[{4, 9}, "Aromatic"], Bond[{6, 7}, "Aromatic"], Bond[{7, 10}, "Single"], Bond[{8, 9}, "Aromatic"], Bond[{8, 12}, "Single"], Bond[{9, 13}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{13, 3}, {{{1.1474, -3.6793, 0.2819}, {0.9598, -1.577, 0.3566}, {-1.0999, -0.3536, 0.057}, {0.3951, 2.0331, -0.1969}, {0.3603, -2.7578, 0.5187}, {0.2544, -0.3784, 0.1151}, {0.9694, 0.8195, 0.0041}, {-1.6824, 0.8534, -0.1372}, {-0.9522, 2.0203, -0.2641}, {2.0516, 0.8384, 0.082}, {1.796, -1.6508, -0.2109}, {-2.7654, 0.8533, -0.1866}, {-1.4339, 2.9788, -0.4196}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "c1cnc(cn1)NN=O", "InChI" -> "InChI=1S/C4H4N4O/c9-8-7-4-3-5-1-2-6-4/h1-3H,(H,6,7,9)", "InChIKey" -> "AUWFXUHWMBMPTI-UHFFFAOYSA-N"|>, 363812 -> <|"Name" -> "tetraplatin", "NCINumber" -> 363812, "CASNumber" -> "62816-98-2", "Molecule" -> Molecule[{Atom["Pt", "FormalCharge" -> 4], Atom["Cl", "FormalCharge" -> -1], Atom["Cl", "FormalCharge" -> -1], Atom["Cl", "FormalCharge" -> -1], Atom["Cl", "FormalCharge" -> -1], "N", "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{8, 6}, "Single"], Bond[{9, 7}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 10}, "Single"], Bond[{9, 11}, "Single"], Bond[{10, 12}, "Single"], Bond[{11, 13}, "Single"], Bond[{12, 13}, "Single"], Bond[{6, 14}, "Single"], Bond[{6, 15}, "Single"], Bond[{8, 16}, "Single"], Bond[{7, 17}, "Single"], Bond[{7, 18}, "Single"], Bond[{9, 19}, "Single"], Bond[{10, 20}, "Single"], Bond[{10, 21}, "Single"], Bond[{11, 22}, "Single"], Bond[{11, 23}, "Single"], Bond[{12, 24}, "Single"], Bond[{12, 25}, "Single"], Bond[{13, 26}, "Single"], Bond[{13, 27}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{27, 3}, {{{6.6851, -1.8626, 0.}, {10.0036, -1.9282, -0.0016}, {10.0036, -1.9282, -0.0016}, {10.0036, -1.9282, -0.0016}, {10.0036, -1.9282, -0.0016}, {2.2226, 0.277, 1.3627}, {2.6782, -2.1858, -1.4341}, {2.132, -0.2052, -0.0209}, {2.4231, -1.7221, -0.0638}, {0.7646, 0.15, -0.6333}, {1.2669, -2.5157, 0.5679}, {-0.401, -0.7068, -0.1345}, {-0.0883, -2.1995, -0.074}, {2.3569, 1.2855, 1.3704}, {1.3642, 0.0789, 1.8754}, {2.8989, 0.3264, -0.5901}, {3.6564, -2.033, -1.6744}, {2.1315, -1.6599, -2.109}, {3.3398, -1.9314, 0.5}, {0.5295, 1.2103, -0.47}, {0.8264, 0.0231, -1.7219}, {1.4672, -3.589, 0.4769}, {1.2276, -2.304, 1.6442}, {-0.7168, -0.3571, 0.8587}, {-1.2665, -0.5591, -0.7955}, {-0.1111, -2.6116, -1.0912}, {-0.8755, -2.7214, 0.4777}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "C1CC[C@H]([C@@H](C1)N)N.[Cl-].[Cl-].[Cl-].[Cl-].[Pt+4]", "InChI" -> "InChI=1S/C6H14N2.4ClH.Pt/c7-5-3-1-2-4-6(5)8;;;;;/h5-6H,1-4,7-8H2;4*1H;/q;;;;;+4/p-4/t5-,6-;;;;;/m1...../s1", "InChIKey" -> "VPOCYEOOFRNHNL-RQDPQJJXSA-J"|>, 366140 -> <|"Name" -> "pyrazoloacridine", "NCINumber" -> 366140, "CASNumber" -> "99009-20-8", "Molecule" -> Molecule[{"C", "N", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "N", "O", "C", Atom["N", "FormalCharge" -> 1], "O", Atom["O", "FormalCharge" -> -1], "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{1, 28}, "Single"], Bond[{1, 29}, "Single"], Bond[{1, 30}, "Single"], Bond[{2, 3}, "Single"], Bond[{2, 4}, "Single"], Bond[{3, 31}, "Single"], Bond[{3, 32}, "Single"], Bond[{3, 33}, "Single"], Bond[{4, 5}, "Single"], Bond[{4, 34}, "Single"], Bond[{4, 35}, "Single"], Bond[{5, 6}, "Single"], Bond[{5, 36}, "Single"], Bond[{5, 37}, "Single"], Bond[{6, 7}, "Single"], Bond[{6, 38}, "Single"], Bond[{6, 39}, "Single"], Bond[{7, 8}, "Aromatic"], Bond[{7, 15}, "Aromatic"], Bond[{8, 9}, "Aromatic"], Bond[{8, 13}, "Aromatic"], Bond[{9, 10}, "Aromatic"], Bond[{9, 40}, "Single"], Bond[{10, 11}, "Aromatic"], Bond[{10, 41}, "Single"], Bond[{11, 12}, "Aromatic"], Bond[{11, 25}, "Single"], Bond[{12, 13}, "Aromatic"], Bond[{12, 22}, "Aromatic"], Bond[{13, 14}, "Aromatic"], Bond[{14, 15}, "Aromatic"], Bond[{14, 16}, "Aromatic"], Bond[{16, 17}, "Aromatic"], Bond[{16, 21}, "Aromatic"], Bond[{17, 18}, "Aromatic"], Bond[{17, 42}, "Single"], Bond[{18, 19}, "Aromatic"], Bond[{18, 23}, "Single"], Bond[{19, 20}, "Aromatic"], Bond[{19, 43}, "Single"], Bond[{20, 21}, "Aromatic"], Bond[{20, 44}, "Single"], Bond[{21, 22}, "Aromatic"], Bond[{22, 45}, "Single"], Bond[{23, 24}, "Single"], Bond[{24, 46}, "Single"], Bond[{24, 47}, "Single"], Bond[{24, 48}, "Single"], Bond[{25, 26}, "Double"], Bond[{25, 27}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{48, 3}, {{{5.3188, 2.9561, 2.3691}, {4.0355, 2.2481, 2.3616}, {3.9706, 1.3293, 3.4992}, {3.8397, 1.569, 1.0716}, {2.4391, 0.9679, 0.9099}, {2.2273, 0.4787, -0.5217}, {0.9387, -0.1663, -0.7021}, {0.7063, -1.5014, -0.9591}, {1.4882, -2.6503, -1.1041}, {0.7912, -3.8514, -1.3568}, {-0.622, -3.8887, -1.4631}, {-1.3917, -2.7304, -1.3356}, {-0.6627, -1.5708, -1.0692}, {-1.1735, -0.2854, -0.8539}, {-0.1928, 0.5984, -0.6444}, {-2.6192, -0.1077, -0.9032}, {-3.2265, 1.1312, -0.6903}, {-4.6168, 1.2269, -0.7472}, {-5.3843, 0.0856, -1.0246}, {-4.7869, -1.1621, -1.2376}, {-3.3989, -1.2779, -1.1988}, {-2.7855, -2.5755, -1.326}, {-5.3483, 2.3675, -0.5502}, {-4.6301, 3.5228, -0.1328}, {-1.2719, -5.1685, -1.7328}, {-2.3783, -5.1501, -2.2951}, {-0.6662, -6.1991, -1.4046}, {5.4453, 3.5164, 3.3024}, {5.3596, 3.6916, 1.5579}, {6.1678, 2.2717, 2.2584}, {4.1558, 1.8652, 4.4373}, {4.7036, 0.5189, 3.4172}, {2.973, 0.8903, 3.598}, {4.5967, 0.7871, 0.9257}, {3.9811, 2.3025, 0.2669}, {1.68, 1.7199, 1.1601}, {2.2981, 0.1284, 1.601}, {3.0075, -0.2353, -0.8052}, {2.2665, 1.312, -1.233}, {2.5697, -2.6342, -1.0201}, {1.3719, -4.7678, -1.4691}, {-2.596, 1.9888, -0.4811}, {-6.4686, 0.1704, -1.0599}, {-5.4136, -2.0298, -1.4211}, {-3.2975, -3.2193, -1.9296}, {-5.3561, 4.3235, 0.038}, {-3.9398, 3.86, -0.913}, {-4.1048, 3.3436, 0.8113}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "CN(C)CCCn1c2ccc(c3c2c(n1)-c4cc(ccc4N3)OC)[N+](=O)[O-]", "InChI" -> "InChI=1S/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3", "InChIKey" -> "HZCWPKGYTCJSEB-UHFFFAOYSA-N"|>, 366241 -> <|"Name" -> "ditercalinium mesylate", "NCINumber" -> 366241, "CASNumber" -> "99465-99-3", "Molecule" -> Molecule[{"O", "O", "N", "N", Atom["N", "FormalCharge" -> 1], Atom["N", "FormalCharge" -> 1], "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 49}, "Single"], Bond[{1, 53}, "Single"], Bond[{2, 50}, "Single"], Bond[{2, 54}, "Single"], Bond[{3, 15}, "Single"], Bond[{3, 16}, "Single"], Bond[{3, 19}, "Single"], Bond[{4, 17}, "Single"], Bond[{4, 18}, "Single"], Bond[{4, 20}, "Single"], Bond[{5, 21}, "Single"], Bond[{5, 23}, "Aromatic"], Bond[{5, 25}, "Aromatic"], Bond[{6, 22}, "Single"], Bond[{6, 24}, "Aromatic"], Bond[{6, 26}, "Aromatic"], Bond[{7, 35}, "Aromatic"], Bond[{7, 43}, "Aromatic"], Bond[{7, 91}, "Single"], Bond[{8, 36}, "Aromatic"], Bond[{8, 44}, "Aromatic"], Bond[{8, 92}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 11}, "Single"], Bond[{9, 12}, "Single"], Bond[{9, 55}, "Single"], Bond[{10, 13}, "Single"], Bond[{10, 14}, "Single"], Bond[{10, 56}, "Single"], Bond[{11, 15}, "Single"], Bond[{11, 57}, "Single"], Bond[{11, 58}, "Single"], Bond[{12, 16}, "Single"], Bond[{12, 59}, "Single"], Bond[{12, 60}, "Single"], Bond[{13, 17}, "Single"], Bond[{13, 61}, "Single"], Bond[{13, 62}, "Single"], Bond[{14, 18}, "Single"], Bond[{14, 63}, "Single"], Bond[{14, 64}, "Single"], Bond[{15, 65}, "Single"], Bond[{15, 66}, "Single"], Bond[{16, 67}, "Single"], Bond[{16, 68}, "Single"], Bond[{17, 69}, "Single"], Bond[{17, 70}, "Single"], Bond[{18, 71}, "Single"], Bond[{18, 72}, "Single"], Bond[{19, 21}, "Single"], Bond[{19, 73}, "Single"], Bond[{19, 74}, "Single"], Bond[{20, 22}, "Single"], Bond[{20, 75}, "Single"], Bond[{20, 76}, "Single"], Bond[{21, 77}, "Single"], Bond[{21, 78}, "Single"], Bond[{22, 79}, "Single"], Bond[{22, 80}, "Single"], Bond[{23, 27}, "Aromatic"], Bond[{23, 81}, "Single"], Bond[{24, 28}, "Aromatic"], Bond[{24, 82}, "Single"], Bond[{25, 29}, "Aromatic"], Bond[{25, 83}, "Single"], Bond[{26, 30}, "Aromatic"], Bond[{26, 84}, "Single"], Bond[{27, 31}, "Aromatic"], Bond[{27, 33}, "Aromatic"], Bond[{28, 32}, "Aromatic"], Bond[{28, 34}, "Aromatic"], Bond[{29, 31}, "Aromatic"], Bond[{29, 85}, "Single"], Bond[{30, 32}, "Aromatic"], Bond[{30, 86}, "Single"], Bond[{31, 37}, "Aromatic"], Bond[{32, 38}, "Aromatic"], Bond[{33, 35}, "Aromatic"], Bond[{33, 39}, "Aromatic"], Bond[{34, 36}, "Aromatic"], Bond[{34, 40}, "Aromatic"], Bond[{35, 41}, "Aromatic"], Bond[{36, 42}, "Aromatic"], Bond[{37, 41}, "Aromatic"], Bond[{37, 87}, "Single"], Bond[{38, 42}, "Aromatic"], Bond[{38, 88}, "Single"], Bond[{39, 43}, "Aromatic"], Bond[{39, 45}, "Aromatic"], Bond[{40, 44}, "Aromatic"], Bond[{40, 46}, "Aromatic"], Bond[{41, 89}, "Single"], Bond[{42, 90}, "Single"], Bond[{43, 47}, "Aromatic"], Bond[{44, 48}, "Aromatic"], Bond[{45, 49}, "Aromatic"], Bond[{45, 93}, "Single"], Bond[{46, 50}, "Aromatic"], Bond[{46, 94}, "Single"], Bond[{47, 51}, "Aromatic"], Bond[{47, 95}, "Single"], Bond[{48, 52}, "Aromatic"], Bond[{48, 96}, "Single"], Bond[{49, 51}, "Aromatic"], Bond[{50, 52}, "Aromatic"], Bond[{51, 97}, "Single"], Bond[{52, 98}, "Single"], Bond[{53, 99}, "Single"], Bond[{53, 100}, "Single"], Bond[{53, 101}, "Single"], Bond[{54, 102}, "Single"], Bond[{54, 103}, "Single"], Bond[{54, 104}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{104, 3}, {{{-4.9256, -4.4458, 5.0025}, {3.0758, 0.896, -9.3716}, {-2.117, 2.1107, 3.6306}, {3.2168, -0.4131, -0.7998}, {-5.2011, 2.1018, 5.8381}, {5.9245, -0.7152, -3.5261}, {-9.68, -1.7858, 5.5631}, {8.5003, 0.6638, -8.72}, {-0.1312, 0.969, 1.711}, {1.3185, 0.7796, 1.1699}, {-0.5704, 2.4426, 1.6905}, {-0.3083, 0.4469, 3.1477}, {1.4606, 1.2778, -0.2809}, {1.7788, -0.6878, 1.22}, {-1.98, 2.625, 2.2531}, {-1.7275, 0.6888, 3.6749}, {2.8549, 1.0151, -0.8542}, {3.1649, -0.8808, 0.5984}, {-3.5105, 2.3045, 4.0764}, {4.5605, -0.646, -1.3683}, {-3.7355, 2.1761, 5.5953}, {4.5609, -0.7473, -2.9047}, {-5.8142, 0.8979, 5.7536}, {6.0093, -0.3224, -4.825}, {-5.911, 3.2251, 6.0764}, {7.0404, -1.0905, -2.8615}, {-7.2039, 0.7777, 5.8477}, {7.2388, -0.2457, -5.4963}, {-7.295, 3.1729, 6.1935}, {8.2908, -1.0105, -3.4582}, {-7.9612, 1.9507, 6.0619}, {8.4087, -0.5748, -4.7766}, {-7.865, -0.485, 5.7013}, {7.347, 0.1491, -6.8714}, {-9.2608, -0.4906, 5.7544}, {8.6295, 0.2459, -7.4175}, {-9.3554, 1.8759, 6.1241}, {9.6629, -0.4713, -5.3833}, {-7.4534, -1.8534, 5.4844}, {6.4224, 0.4778, -7.9349}, {-10.0257, 0.661, 5.965}, {9.7949, -0.047, -6.7047}, {-8.6104, -2.6272, 5.3855}, {7.1797, 0.7966, -9.0644}, {-6.2152, -2.5227, 5.3601}, {5.0159, 0.5234, -8.0648}, {-8.5924, -4.0101, 5.1597}, {6.6173, 1.1736, -10.292}, {-6.1771, -3.8969, 5.0992}, {4.443, 0.8582, -9.2967}, {-7.3505, -4.6357, 5.0185}, {5.226, 1.2059, -10.3887}, {-4.7669, -5.2771, 3.8539}, {2.5854, -0.2323, -10.0996}, {-0.8121, 0.4017, 1.0608}, {1.9997, 1.3685, 1.8}, {0.1378, 3.0519, 2.267}, {-0.5701, 2.8317, 0.6673}, {0.4182, 0.9303, 3.8134}, {-0.1167, -0.6303, 3.1909}, {0.7077, 0.7927, -0.9159}, {1.2786, 2.3562, -0.3349}, {1.0522, -1.3237, 0.6975}, {1.8253, -1.0391, 2.2564}, {-2.2076, 3.6982, 2.242}, {-2.7007, 2.1339, 1.5853}, {-1.7608, 0.3255, 4.708}, {-2.4322, 0.0773, 3.0956}, {3.5893, 1.6225, -0.3087}, {2.8577, 1.3638, -1.8929}, {3.3978, -1.9523, 0.6343}, {3.9172, -0.3636, 1.2085}, {-4.1757, 1.6207, 3.5322}, {-3.8405, 3.3165, 3.8042}, {4.9377, -1.606, -0.9928}, {5.2629, 0.1238, -1.0248}, {-3.2941, 1.2691, 6.0205}, {-3.3333, 3.0366, 6.1408}, {4.0954, -1.6816, -3.2396}, {4.0102, 0.0953, -3.3383}, {-5.1654, 0.0543, 5.569}, {5.0733, -0.0655, -5.3026}, {-5.3666, 4.1627, 6.1484}, {6.9474, -1.4521, -1.843}, {-7.851, 4.0929, 6.3676}, {9.1724, -1.2969, -2.8867}, {-9.9548, 2.772, 6.2861}, {10.5718, -0.7175, -4.8339}, {-11.1118, 0.6203, 6.0029}, {10.7763, 0.0363, -7.1648}, {-10.6468, -2.0815, 5.5517}, {9.2734, 0.8248, -9.3512}, {-5.2676, -2.0105, 5.4558}, {4.3475, 0.2854, -7.2491}, {-9.5104, -4.589, 5.1052}, {7.2362, 1.4316, -11.1469}, {-7.3239, -5.7124, 4.8747}, {4.76, 1.5061, -11.324}, {-3.7038, -5.5222, 3.7678}, {-5.0632, -4.7459, 2.9422}, {-5.3184, -6.216, 3.955}, {1.4952, -0.1533, -10.1447}, {2.8366, -1.164, -9.58}, {2.9664, -0.2535, -11.126}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "COc1ccc2c(c1)c3c([nH]2)ccc4c3c[n+](cc4)CCN5CCC(CC5)C6CCN(CC6)CC[n+]7ccc8ccc9c(c8c7)c1cc(ccc1[nH]9)OC", "InChI" -> "InChI=1S/C46H48N6O2/c1-53-35-5-9-41-37(27-35)45-39-29-51(21-15-33(39)3-7-43(45)47-41)25-23-49-17-11-31(12-18-49)32-13-19-50(20-14-32)24-26-52-22-16-34-4-8-44-46(40(34)30-52)38-28-36(54-2)6-10-42(38)48-44/h3-10,15-16,21-22,27-32H,11-14,17-20,23-26H2,1-2H3/p+2", "InChIKey" -> "NHUWXMNVGMRODJ-UHFFFAOYSA-P"|>, 368390 -> <|"Name" -> "brequinar", "NCINumber" -> 368390, "CASNumber" -> "96187-53-0", "Molecule" -> Molecule[{"F", "F", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 22}, "Single"], Bond[{2, 24}, "Single"], Bond[{3, 21}, "Single"], Bond[{3, 43}, "Single"], Bond[{4, 21}, "Double"], Bond[{5, 7}, "Aromatic"], Bond[{5, 11}, "Aromatic"], Bond[{6, 7}, "Aromatic"], Bond[{6, 8}, "Aromatic"], Bond[{6, 13}, "Single"], Bond[{7, 10}, "Single"], Bond[{8, 9}, "Aromatic"], Bond[{8, 21}, "Single"], Bond[{9, 11}, "Aromatic"], Bond[{9, 16}, "Aromatic"], Bond[{10, 14}, "Aromatic"], Bond[{10, 15}, "Aromatic"], Bond[{11, 17}, "Aromatic"], Bond[{12, 18}, "Aromatic"], Bond[{12, 19}, "Aromatic"], Bond[{12, 20}, "Single"], Bond[{13, 29}, "Single"], Bond[{13, 30}, "Single"], Bond[{13, 31}, "Single"], Bond[{14, 18}, "Aromatic"], Bond[{14, 32}, "Single"], Bond[{15, 19}, "Aromatic"], Bond[{15, 33}, "Single"], Bond[{16, 22}, "Aromatic"], Bond[{16, 34}, "Single"], Bond[{17, 23}, "Aromatic"], Bond[{17, 35}, "Single"], Bond[{18, 36}, "Single"], Bond[{19, 37}, "Single"], Bond[{20, 24}, "Aromatic"], Bond[{20, 25}, "Aromatic"], Bond[{22, 23}, "Aromatic"], Bond[{23, 38}, "Single"], Bond[{24, 26}, "Aromatic"], Bond[{25, 27}, "Aromatic"], Bond[{25, 39}, "Single"], Bond[{26, 28}, "Aromatic"], Bond[{26, 40}, "Single"], Bond[{27, 28}, "Aromatic"], Bond[{27, 41}, "Single"], Bond[{28, 42}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{43, 3}, {{{-5.16, -5.6171, 0.1063}, {3.9885, 3.1008, 0.5959}, {0.7543, -4.9871, 0.9058}, {-0.2341, -5.7225, -0.9695}, {-2.0558, -1.1072, 0.0304}, {0.006, -2.3518, -0.1476}, {-0.7014, -1.154, -0.0401}, {-0.7538, -3.5367, -0.1009}, {-2.1685, -3.5138, -0.0243}, {-0.0648, 0.172, -0.0042}, {-2.7649, -2.2419, 0.0352}, {1.2035, 2.728, 0.0176}, {1.5038, -2.3737, -0.2902}, {-0.2999, 1.1043, -1.0237}, {0.7877, 0.5472, 1.0436}, {-3.0074, -4.6584, 0.0043}, {-4.1496, -2.143, 0.1126}, {0.3279, 2.3564, -1.0162}, {1.4113, 1.8015, 1.0519}, {1.8759, 4.0431, 0.0154}, {-0.0688, -4.844, -0.1474}, {-4.3875, -4.5241, 0.0819}, {-4.9696, -3.2717, 0.1357}, {3.2437, 4.1802, 0.3073}, {1.1662, 5.2202, -0.2883}, {3.8807, 5.4215, 0.2961}, {1.7993, 6.4686, -0.3045}, {3.1572, 6.5693, -0.0127}, {1.8389, -3.2308, -0.8832}, {1.977, -2.4156, 0.6956}, {1.8727, -1.4922, -0.8244}, {-0.9737, 0.8526, -1.8408}, {0.9741, -0.1367, 1.8693}, {-2.6007, -5.6654, -0.0412}, {-4.6028, -1.1546, 0.1591}, {0.1334, 3.0356, -1.8438}, {2.0671, 2.0492, 1.885}, {-6.0485, -3.1748, 0.1971}, {0.1005, 5.1759, 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"Single"], Bond[{8, 9}, "Single"], Bond[{8, 12}, "Single"], Bond[{8, 18}, "Single"], Bond[{9, 1}, "Single"], Bond[{9, 10}, "Single"], Bond[{9, 19}, "Single"], Bond[{10, 2}, "Single"], Bond[{10, 11}, "Single"], Bond[{10, 20}, "Single"], Bond[{11, 12}, "Double"], Bond[{11, 13}, "Single"], Bond[{12, 21}, "Single"], Bond[{13, 22}, "Single"], Bond[{13, 23}, "Single"], Bond[{14, 16}, "Aromatic"], Bond[{14, 25}, "Single"], Bond[{16, 17}, "Aromatic"], Bond[{16, 27}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{30, 3}, {{{-0.2239, -1.4951, 2.4447}, {0.0798, -3.5133, 0.8014}, {-1.7674, -3.0333, -2.5324}, {-1.7156, 1.0809, -0.4249}, {0.4386, 1.0705, 0.3789}, {-0.7713, 3.0882, -0.0248}, {0.1593, 5.1262, 0.3397}, {0.5426, -0.3955, 0.3655}, {-0.5844, -1.1762, 1.0879}, {-0.7277, -2.471, 0.2548}, {-0.1692, -2.0941, -1.0817}, {0.5229, -0.9448, -1.0276}, {-0.377, -2.9704, -2.2595}, {1.5454, 1.8031, 0.7608}, {-0.7325, 1.7137, -0.0506}, {1.5315, 3.1341, 0.7667}, {0.2689, 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27}, "Single"], Bond[{17, 18}, "Aromatic"], Bond[{19, 31}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{31, 3}, {{{0.2614, -5.8565, -0.0939}, {0.511, 0.9063, 1.0007}, {-0.7157, 0.5697, -1.6662}, {1.7668, 3.0897, -0.9534}, {-1.6437, 2.4303, 2.295}, {1.2031, -1.0698, -0.1118}, {-1.1051, -1.6323, 0.4568}, {1.9547, -3.1574, -0.4014}, {-1.6257, -3.9687, 0.4796}, {1.2334, 0.3748, -0.1269}, {0.6047, 1.037, -1.3585}, {0.4849, 2.4619, -0.8407}, {0.1097, 2.2582, 0.6385}, {-1.3938, 2.415, 0.8909}, {0.1642, -1.9098, 0.1242}, {2.277, -1.8779, -0.4084}, {0.6213, -3.1907, -0.0565}, {-0.3135, -4.3035, 0.1301}, {-1.9354, -2.7155, 0.63}, {2.2812, 0.6803, -0.0096}, {1.2331, 0.941, -2.249}, {-0.2428, 3.0683, -1.3904}, {0.6702, 2.937, 1.2919}, {-1.7608, 3.3589, 0.4775}, {-1.9621, 1.5831, 0.465}, {-0.6358, -0.346, -1.9966}, {3.2631, -1.4857, -0.6255}, {1.6759, 4.0099, -0.644}, {-1.4172, -0.6991, 0.7134}, {-2.6034, 2.5203, 2.4229}, {-2.9608, -2.4289, 0.9165}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 10, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, "Direction" -> "Clockwise"|>}}], "SMILES" -> "c1[nH]c2c(c(=S)n1)ncn2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O", "InChI" -> "InChI=1S/C10H12N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/t4-,6-,7+,10-/m1/s1", "InChIKey" -> "NKGPJODWTZCHGF-UHTZMRCNSA-N"|>, 409962 -> <|"Name" -> "carmustine", "NCINumber" -> 409962, "CASNumber" -> "154-93-8", "Molecule" -> Molecule[{"Cl", "Cl", "O", "O", "N", "N", "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 11}, "Single"], Bond[{2, 12}, "Single"], Bond[{3, 10}, "Double"], Bond[{4, 7}, "Double"], Bond[{5, 7}, "Single"], 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{-1.4766, -3.1766, 1.6808}}, "Angstroms", {{1}, {2}}}]]}], "SMILES" -> "C(CCl)NC(=O)N(CCCl)N=O", "InChI" -> "InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)", "InChIKey" -> "DLGOEMSEDOSKAD-UHFFFAOYSA-N"|>, 526417 -> <|"Name" -> "echinomycin", "NCINumber" -> 526417, "CASNumber" -> "512-64-1", "Molecule" -> Molecule[{"S", "S", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", 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"Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 28, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 29, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 30, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 31, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 43, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 48, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 51, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 52, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "C[C@H]1C(=O)N([C@H]2CSC([C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)c3cnc4ccccc4n3)C(C)C)C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C)NC(=O)c5cnc6ccccc6n5)C)C)SC)C", "InChI" -> 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Bond[{25, 33}, "Single"], Bond[{25, 55}, "Single"], Bond[{25, 56}, "Single"], Bond[{26, 34}, "Single"], Bond[{26, 57}, "Single"], Bond[{26, 58}, "Single"], Bond[{27, 30}, "Aromatic"], Bond[{28, 31}, "Aromatic"], Bond[{29, 59}, "Single"], Bond[{29, 60}, "Single"], Bond[{29, 61}, "Single"], Bond[{30, 31}, "Aromatic"], Bond[{30, 35}, "Single"], Bond[{31, 36}, "Single"], Bond[{32, 63}, "Single"], Bond[{32, 64}, "Single"], Bond[{32, 65}, "Single"], Bond[{33, 66}, "Single"], Bond[{33, 67}, "Single"], Bond[{34, 68}, "Single"], Bond[{34, 69}, "Single"], Bond[{35, 37}, "Single"], Bond[{36, 38}, "Single"], Bond[{37, 38}, "Aromatic"], Bond[{37, 39}, "Aromatic"], Bond[{38, 40}, "Aromatic"], Bond[{39, 41}, "Aromatic"], Bond[{40, 42}, "Aromatic"], Bond[{40, 74}, "Single"], Bond[{41, 42}, "Aromatic"], Bond[{41, 75}, "Single"], Bond[{42, 76}, "Single"]}, {AtomCoordinates -> QuantityArray[StructuredArray`StructuredData[{77, 3}, {{{2.7407, -0.944, 0.6203}, {2.9845, -1.5194, -1.558}, {2.0077, 2.8891, 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0.6822}}, "Angstroms", {{1}, {2}}}]], StereochemistryElements -> {<|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 14, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 15, "Direction" -> "Clockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 17, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 19, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 20, "Direction" -> "Counterclockwise"|>, <|"StereoType" -> "Tetrahedral", "ChiralCenter" -> 23, "Direction" -> "Counterclockwise"|>}}], "SMILES" -> "c1ccc(c2c1C(=O)c1c(C2=O)c(c2c(c1O)[C@@H]([C@](C[C@H]2O[C@@H]1O[C@@H]([C@H]([C@@H](C1)N1CCOCC1)O)C)(CC)O)O)O)O", "InChI" -> "InChI=1S/C30H35NO11/c1-3-30(39)12-17(42-18-11-15(24(33)13(2)41-18)31-7-9-40-10-8-31)20-23(29(30)38)28(37)21-22(27(20)36)26(35)19-14(25(21)34)5-4-6-16(19)32/h4-6,13,15,17-18,24,29,32-33,36-39H,3,7-12H2,1-2H3/t13-,15-,17-,18+,24-,29+,30-/m1/s1", "InChIKey" -> "OPBPMGYBSDKJBT-IAPVYYKHSA-N"|>|>, TypeSystem`Assoc[TypeSystem`Atom[Integer], TypeSystem`Struct[{"Name", "NCINumber", "CASNumber", "Molecule", "SMILES", "InChI", "InChIKey"}, {TypeSystem`Atom[String], TypeSystem`Atom[Integer], TypeSystem`Atom[String], TypeSystem`AnyType, TypeSystem`Atom[String], TypeSystem`Atom[String], TypeSystem`Atom[String]}], 171], <||>]