[ { "smiles": "CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C", "cid": 1, "name": "Compound_1", "mw": 203.24 }, { "smiles": "C1=CC(C(C(=C1)C(=O)O)O)O", "cid": 3, "name": "Compound_3", "mw": 156.14 }, { "smiles": "CC(CN)O", "cid": 4, "name": "Compound_4", "mw": 75.11 }, { "smiles": "C(C(=O)COP(=O)(O)O)N", "cid": 5, "name": "Compound_5", "mw": 169.07 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl", "cid": 6, "name": "Compound_6", "mw": 202.55 }, { "smiles": "CCN1C=NC2=C(N=CN=C21)N", "cid": 7, "name": "Compound_7", "mw": 163.18 }, { "smiles": "CCC(C)(C(C(=O)O)O)O", "cid": 8, "name": "Compound_8", "mw": 148.16 }, { "smiles": "C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O", "cid": 9, "name": "Compound_9", "mw": 260.13 }, { "smiles": "C(CCl)Cl", "cid": 11, "name": "Compound_11", "mw": 98.96 }, { "smiles": "C1=C(C=C(C(=C1O)O)O)O", "cid": 12, "name": "Compound_12", "mw": 142.11 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)Cl", "cid": 13, "name": "Compound_13", "mw": 181.45 }, { "smiles": "CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O", "cid": 14, "name": "Compound_14", "mw": 352.47 }, { "smiles": "CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C", "cid": 15, "name": "Compound_15", "mw": 290.45 }, { "smiles": "C1CCC(=O)NCCCCCC(=O)NCC1", "cid": 16, "name": "Compound_16", "mw": 226.32 }, { "smiles": "C1C=CC(=NC1C(=O)O)C(=O)O", "cid": 17, "name": "Compound_17", "mw": 169.14 }, { "smiles": "C(C(C(C(=O)C(=O)C(=O)O)O)O)O", "cid": 18, "name": "Compound_18", "mw": 192.12 }, { "smiles": "C1=CC(=C(C(=C1)O)O)C(=O)O", "cid": 19, "name": "Compound_19", "mw": 154.12 }, { "smiles": "C1=CC(=C(C(=C1)O)O)CCC(=O)O", "cid": 20, "name": "Compound_20", "mw": 182.17 }, { "smiles": "CCC(C(=O)C)(C(=O)O)O", "cid": 21, "name": "Compound_21", "mw": 146.14 }, { "smiles": "CC(=O)C(C)(C(=O)O)O", "cid": 22, "name": "Compound_22", "mw": 132.11 }, { "smiles": "C(=CC(=C(C(=O)O)N)C(=O)O)C=O", "cid": 23, "name": "Compound_23", "mw": 185.13 }, { "smiles": "C(C(C(C1(C(N(C2C(N1O)C(=O)NC(=N2)N)O)O)O)O)O)O", "cid": 24, "name": "Compound_24", "mw": 323.26 }, { "smiles": "CC(=O)C(=O)C1=NC2C(N=C(NC2=O)N)N(C1O)O", "cid": 26, "name": "Compound_26", "mw": 269.22 }, { "smiles": "C(=CC(=O)O)C=C(C(=O)O)N", "cid": 28, "name": "Compound_28", "mw": 157.12 }, { "smiles": "C(=O)C(C(=O)O)N", "cid": 29, "name": "Compound_29", "mw": 103.08 }, { "smiles": "C(=CC=O)C=C(C(=O)O)N", "cid": 30, "name": "Compound_30", "mw": 141.13 }, { "smiles": "CC(CO)(C(COP(=O)(O)O)O)O", "cid": 31, "name": "Compound_31", "mw": 216.13 }, { "smiles": "C(=CC(=O)O)C=C(C(=O)O)C(=O)O", "cid": 32, "name": "Compound_32", "mw": 186.12 }, { "smiles": "C(C=O)Cl", "cid": 33, "name": "Compound_33", "mw": 78.5 }, { "smiles": "C(CCl)O", "cid": 34, "name": "Compound_34", "mw": 80.51 }, { "smiles": "C1=CC(OC1=O)(CC(=O)O)Cl", "cid": 35, "name": "Compound_35", "mw": 176.56 }, { "smiles": "CC(C)C(C(C(=O)O)O)C(=O)O", "cid": 36, "name": "Compound_36", "mw": 176.17 }, { "smiles": "C(C(C(CO)O)O)C(=O)C(=O)O", "cid": 37, "name": "Compound_37", "mw": 178.14 }, { "smiles": "CC(C)(CO)C(=O)C(=O)O", "cid": 38, "name": "Compound_38", "mw": 146.14 }, { "smiles": "CC1(COC(=O)C1=O)C", "cid": 39, "name": "Compound_39", "mw": 128.13 }, { "smiles": "C1C(C(C(OC1O)CO)O)O", "cid": 40, "name": "Compound_40", "mw": 164.16 }, { "smiles": "CSCCC(=O)C(=COP(=O)(O)O)O", "cid": 41, "name": "Compound_41", "mw": 242.19 }, { "smiles": "C(CC(=O)O)C(=O)C=CC=C(C(=O)O)O", "cid": 42, "name": "Compound_42", "mw": 214.17 }, { "smiles": "C(CC(=O)O)C(C(=O)O)O", "cid": 43, "name": "Compound_43", "mw": 148.11 }, { "smiles": "C(C(=O)O)(C(=O)O)O", "cid": 45, "name": "Compound_45", "mw": 120.06 }, { "smiles": "C(C(C(COP(=O)(O)O)O)O)C(=O)C(=O)O", "cid": 46, "name": "Compound_46", "mw": 258.12 }, { "smiles": "CCC(C)C(=O)C(=O)O", "cid": 47, "name": "Compound_47", "mw": 130.14 }, { "smiles": "C(CC(=O)N)C(=O)C(=O)O", "cid": 48, "name": "Compound_48", "mw": 145.11 }, { "smiles": "CC(C)C(=O)C(=O)O", "cid": 49, "name": "Compound_49", "mw": 116.12 }, { "smiles": "C(C(C(C(C(=O)C(=O)O)O)O)O)O", "cid": 50, "name": "Compound_50", "mw": 194.14 }, { "smiles": "C(CC(=O)O)C(=O)C(=O)O", "cid": 51, "name": "Compound_51", "mw": 146.1 }, { "smiles": "CC(C(C)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O", "cid": 52, "name": "Compound_52", "mw": 867.66 }, { "smiles": "CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O", "cid": 53, "name": "Compound_53", "mw": 865.64 }, { "smiles": "CCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O", "cid": 54, "name": "Compound_54", "mw": 851.66 }, { "smiles": "CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC=C1)O)O)C)C)C)C)C)C)C)C", "cid": 55, "name": "Compound_55", "mw": 655.06 }, { "smiles": "CC=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC=C1)OC)O)C)C)C)C)C)C)C", "cid": 56, "name": "Compound_56", "mw": 655.06 }, { "smiles": "CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=CC=CC=C1O)C)C)C)C)C)C)C)C", "cid": 57, "name": "Compound_57", "mw": 639.07 }, { "smiles": "CCC(=O)C(=O)O", "cid": 58, "name": "Compound_58", "mw": 102.09 }, { "smiles": "C(C(C(=O)O)OP(=O)(O)O)O", "cid": 59, "name": "Compound_59", "mw": 186.06 }, { "smiles": "CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O", "cid": 60, "name": "Compound_60", "mw": 601.29 }, { "smiles": "C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O", "cid": 61, "name": "Compound_61", "mw": 266.03 }, { "smiles": "C1=C(C(C=C(C1O)Cl)Cl)Cl", "cid": 62, "name": "Compound_62", "mw": 199.46 }, { "smiles": "CC(CC(C(=O)O)N)N", "cid": 63, "name": "Compound_63", "mw": 132.16 }, { "smiles": "C1=C(C(C=C(C1O)Cl)O)Cl", "cid": 64, "name": "Compound_64", "mw": 181.02 }, { "smiles": "C1=C(C(=CC(=C1Cl)O)Cl)O", "cid": 65, "name": "Compound_65", "mw": 179.0 }, { "smiles": "C1=CC(=C(C=C1Cl)O)Cl", "cid": 66, "name": "Compound_66", "mw": 163.0 }, { "smiles": "C(C(=O)C(C(C(=O)C(=O)O)O)O)O", "cid": 67, "name": "Compound_67", "mw": 192.12 }, { "smiles": "CC1(C(COP(=O)(OP(=O)(O1)O)O)O)CO", "cid": 68, "name": "Compound_68", "mw": 278.09 }, { "smiles": "CC(=O)C=CC=C(C(=O)O)O", "cid": 69, "name": "Compound_69", "mw": 156.14 }, { "smiles": "CC(C)CC(=O)C(=O)O", "cid": 70, "name": "Compound_70", "mw": 130.14 }, { "smiles": "C(CC(=O)C(=O)O)CC(=O)O", "cid": 71, "name": "Compound_71", "mw": 160.12 }, { "smiles": "C1=CC(=C(C=C1C(=O)O)O)O", "cid": 72, "name": "Compound_72", "mw": 154.12 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N", "cid": 73, "name": "Compound_73", "mw": 427.2 }, { "smiles": "CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O", "cid": 74, "name": "Compound_74", "mw": 851.62 }, { "smiles": "C(CN)C=O", "cid": 75, "name": "Compound_75", "mw": 73.09 }, { "smiles": "CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C", "cid": 76, "name": "Compound_76", "mw": 288.43 }, { "smiles": "CC(C)C(CC(=O)O)(C(=O)O)O", "cid": 77, "name": "Compound_77", "mw": 176.17 }, { "smiles": "C(C(C(=O)O)N)Cl", "cid": 78, "name": "Compound_78", "mw": 123.54 }, { "smiles": "C1=CC(=CN=C1)C#N", "cid": 79, "name": "Compound_79", "mw": 104.11 }, { "smiles": "C1C(C(C(=O)C=C1C(=O)O)O)O", "cid": 80, "name": "Compound_80", "mw": 172.14 }, { "smiles": "C(C(C(C(COP(=O)(O)O)O)O)O)C(=O)C(=O)O", "cid": 81, "name": "Compound_81", "mw": 288.15 }, { "smiles": "C=C(C(=O)O)OC1CC(=CC(C1O)OP(=O)(O)O)C(=O)O", "cid": 82, "name": "Compound_82", "mw": 324.18 }, { "smiles": "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O", "cid": 84, "name": "Compound_84", "mw": 911.67 }, { "smiles": "C1=CC(=C(C(=C1)O)N)C(=O)O", "cid": 86, "name": "Compound_86", "mw": 153.14 }, { "smiles": "CC(CO)C(=O)O", "cid": 87, "name": "Compound_87", "mw": 104.1 }, { "smiles": "CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O", "cid": 88, "name": "Compound_88", "mw": 853.63 }, { "smiles": "C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N", "cid": 89, "name": "Compound_89", "mw": 224.22 }, { "smiles": "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(CCC(=O)O)O)O", "cid": 90, "name": "Compound_90", "mw": 911.67 }, { "smiles": "C1=CC(=CC(=C1)O)CCC(=O)O", "cid": 91, "name": "Compound_91", "mw": 166.18 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4(C=C)O)O", "cid": 92, "name": "Compound_92", "mw": 340.42 }, { "smiles": "C(CC(=O)O)C(=O)CC(=O)O", "cid": 93, "name": "Compound_93", "mw": 160.12 }, { "smiles": "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)O)O", "cid": 94, "name": "Compound_94", "mw": 909.65 }, { "smiles": "C(C(C(C(=O)C(C(=O)O)O)O)O)O", "cid": 95, "name": "Compound_95", "mw": 194.14 }, { "smiles": "CC(=O)CC(=O)O", "cid": 96, "name": "Compound_96", "mw": 102.09 }, { "smiles": "C(C1C(C(C(C(O1)O)O)O)OC2C(C(=O)C(C(O2)CO)O)O)O", "cid": 97, "name": "Compound_97", "mw": 340.28 }, { "smiles": "C(C(=O)C(=O)O)S", "cid": 98, "name": "Compound_98", "mw": 120.13 }, { "smiles": "CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C", "cid": 99, "name": "Compound_99", "mw": 849.64 }, { "smiles": "CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)C)C)C)C)C)C)C", "cid": 100, "name": "Compound_100", "mw": 683.07 }, { "smiles": "C1=CC(=CC(=C1)O)C=O", "cid": 101, "name": "Compound_101", "mw": 122.12 }, { "smiles": "C1=CC(=CC(=C1)O)CO", "cid": 102, "name": "Compound_102", "mw": 124.14 }, { "smiles": "CC(CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C4CCC5C4(C(CC6C5C(CC7C6(CCC(=O)C7)C)O)O)C", "cid": 103, "name": "Compound_103", "mw": 1156.09 }, { "smiles": "C1C=C(OC1=O)CC(=O)O", "cid": 104, "name": "Compound_104", "mw": 142.11 }, { "smiles": "C(C(=O)C(=O)O)OP(=O)(O)O", "cid": 105, "name": "Compound_105", "mw": 184.04 }, { "smiles": "C(C(C(=O)O)N)OP(=O)(O)O", "cid": 106, "name": "Compound_106", "mw": 185.07 }, { "smiles": "C1=CC=C(C=C1)CCC(=O)O", "cid": 107, "name": "Compound_107", "mw": 150.18 }, { "smiles": "C1=CC(=CN=C1)CC(=O)O", "cid": 108, "name": "Compound_108", "mw": 137.14 }, { "smiles": "C(C(C(=O)O)N)S(=O)O", "cid": 109, "name": "Compound_109", "mw": 153.16 }, { "smiles": "C(C(=O)C(=O)O)S(=O)O", "cid": 110, "name": "Compound_110", "mw": 152.13 }, { "smiles": "C(CNC(=O)N)C(=O)O", "cid": 111, "name": "Compound_111", "mw": 132.12 }, { "smiles": "C(C(C(=O)C(=O)O)O)OP(=O)(O)O", "cid": 113, "name": "Compound_113", "mw": 214.07 }, { "smiles": "C1=CC(=CN=C1)CCCC(=O)O", "cid": 114, "name": "Compound_114", "mw": 165.19 }, { "smiles": "C1C(C(C(C(O1)OP(=O)(O)O)O)O)N", "cid": 115, "name": "Compound_115", "mw": 229.12 }, { "smiles": "C=C(C(=O)O)OC1C=C(C=CC1N)C(=O)O", "cid": 116, "name": "Compound_116", "mw": 225.2 }, { "smiles": "C1=NC(=C(N1)C(=O)O)N", "cid": 117, "name": "Compound_117", "mw": 127.1 }, { "smiles": "C(CC=O)CN", "cid": 118, "name": "Compound_118", "mw": 87.12 }, { "smiles": "C(CC(=O)O)CN", "cid": 119, "name": "Compound_119", "mw": 103.12 }, { "smiles": "C1=CC(=O)OC1=CC(=O)O", "cid": 120, "name": "Compound_120", "mw": 140.09 }, { "smiles": "CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)O", "cid": 121, "name": "Compound_121", "mw": 521.31 }, { "smiles": "C(C(=O)CC(=O)O)C(=O)C=CC(=O)O", "cid": 122, "name": "Compound_122", "mw": 200.15 }, { "smiles": "C(CC(=O)N)CN=C(N)N", "cid": 123, "name": "Compound_123", "mw": 144.18 }, { "smiles": "CC(CC(=O)C(=O)O)O", "cid": 124, "name": "Compound_124", "mw": 132.11 }, { "smiles": "C1=CC(=CC=C1CO)O", "cid": 125, "name": "Compound_125", "mw": 124.14 }, { "smiles": "C1=CC(=CC=C1C=O)O", "cid": 126, "name": "Compound_126", "mw": 122.12 }, { "smiles": 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304.35 }, { "smiles": "C1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=CC(=C3O)O", "cid": 1320, "name": "Compound_1320", "mw": 256.21 }, { "smiles": "CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC", "cid": 1321, "name": "Compound_1321", "mw": 400.6 }, { "smiles": "CNNC", "cid": 1322, "name": "Compound_1322", "mw": 60.1 }, { "smiles": "CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC", "cid": 1323, "name": "Compound_1323", "mw": 344.49 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC", "cid": 1324, "name": "Compound_1324", "mw": 621.0 }, { "smiles": "CC1(CC(C(C(C1)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O", "cid": 1325, "name": "Compound_1325", "mw": 770.61 }, { "smiles": "CN1C=NC2=C1N(C(=O)N(C2=O)C)C", "cid": 1326, "name": "Compound_1326", "mw": 194.19 }, { "smiles": "CC(C)CC(C(=O)NCC(=O)CNC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2", "cid": 1327, "name": "Compound_1327", "mw": 582.7 }, { "smiles": 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{ "smiles": "CCCCCCCCCCCCCCCCOCC(CO)OC", "cid": 1380, "name": "Compound_1380", "mw": 330.55 }, { "smiles": "CCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)(O)OC", "cid": 1381, "name": "Compound_1381", "mw": 408.39 }, { "smiles": "CC1=CC2=C(C(=C1C)O)C(=O)C3=CC=CC=C3C2=O", "cid": 1382, "name": "Compound_1382", "mw": 252.27 }, { "smiles": "CC1=C(SCCO1)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)OC(C)C", "cid": 1385, "name": "Compound_1385", "mw": 355.84 }, { "smiles": "CN1C2=C(C=C(C=C2)S(=O)(=O)N)C(=O)S1", "cid": 1387, "name": "Compound_1387", "mw": 244.3 }, { "smiles": "CN1CCC(=CC1)C2=CC=CC=C2", "cid": 1388, "name": "Compound_1388", "mw": 173.26 }, { "smiles": "CN1C2=C(C=C(C=C2)S(=O)(=O)N3CCCC3COC4=CC=CC=C4)C(=O)C1=O", "cid": 1389, "name": "Compound_1389", "mw": 400.46 }, { "smiles": "CN1C=CN=C1", "cid": 1390, "name": "Compound_1390", "mw": 82.11 }, { "smiles": "CN1C(=C2C(=NC1=O)N(C=N2)C3C(C(C(O3)CO)O)O)N", "cid": 1391, "name": "Compound_1391", "mw": 297.27 }, { "smiles": "CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC", "cid": 1392, "name": "Compound_1392", "mw": 523.74 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)C", "cid": 1394, "name": "Compound_1394", "mw": 398.58 }, { "smiles": "C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)Br", "cid": 1396, "name": "Compound_1396", "mw": 446.25 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(CCO)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC", "cid": 1397, "name": "Compound_1397", "mw": 659.05 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC", "cid": 1398, "name": "Compound_1398", "mw": 645.02 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC", "cid": 1399, "name": "Compound_1399", "mw": 621.0 }, { "smiles": "CC1=CC=C(C=C1)C2=NN(C3=NC=NC(=C23)N)C(C)(C)C", "cid": 1400, "name": "Compound_1400", "mw": 281.36 }, { "smiles": "CCN(CC)CCCCNC1=NC2=NC(=C(C=C2C=N1)C3=CC(=CC(=C3)OC)OC)NC(=O)NC(C)(C)C", "cid": 1401, "name": "Compound_1401", "mw": 523.68 }, { "smiles": "B(C(CC1=CC(=CC=C1)C#N)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)N)(O)O", "cid": 1402, "name": "Compound_1402", "mw": 434.31 }, { "smiles": "CCN(CC)C(C)C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31", "cid": 1403, "name": "Compound_1403", "mw": 326.47 }, { "smiles": "CCCCCC=CC=CC(CC=CCC=CCCCC(=O)O)O", "cid": 1406, "name": "Compound_1406", "mw": 320.47 }, { "smiles": "CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O", "cid": 1407, "name": "Compound_1407", "mw": 320.47 }, { "smiles": "CC(C)CCNCC(C1CC2=CC=C(C=C2)OCCCC(=O)NC(C(=O)N1)C(C)C)O", "cid": 1408, "name": "Compound_1408", "mw": 433.59 }, { "smiles": "CCCCCC(C=CC1C(C(CC(=O)O1)O)CC=CCCCC(=O)O)O", "cid": 1409, "name": "Compound_1409", "mw": 368.47 }, { "smiles": "CC1C(C(CC(O1)OC2CC(CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)(C(=O)C)O)N)O", "cid": 1410, "name": "Compound_1410", "mw": 511.53 }, { "smiles": "CCCCCC1=CC(=C2C3CC(=CCC3C(OC2=C1)(C)C)C(=O)O)O", "cid": 1411, "name": "Compound_1411", "mw": 344.45 }, { "smiles": "C(CCC=CCC(C=CC=CCC=CCCCC(=O)O)O)CCO", "cid": 1412, "name": "Compound_1412", "mw": 336.47 }, { "smiles": "CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O", "cid": 1413, "name": "Compound_1413", "mw": 320.47 }, { "smiles": "CCCCCC(C=CC=CCC=CCCCC(=O)O)O", "cid": 1414, "name": "Compound_1414", "mw": 280.41 }, { "smiles": "CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)OO", "cid": 1415, "name": "Compound_1415", "mw": 336.47 }, { "smiles": "CCCCCC1C(O1)CC=CCCCCCCCC(=O)O", "cid": 1416, "name": "Compound_1416", "mw": 296.45 }, { "smiles": "CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)OC(=O)C", "cid": 1417, "name": "Compound_1417", "mw": 412.48 }, { "smiles": "CCCC1=CC(=O)OC2=C1C3=C(CCC(O3)(C)C)C4=C2C(C(C(O4)C)C)N", "cid": 1418, "name": "Compound_1418", "mw": 371.48 }, { "smiles": "CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)N=[N+]=[N-]", "cid": 1419, "name": "Compound_1419", "mw": 395.46 }, { "smiles": "COCCCCCCCCCCCC(=O)O", "cid": 1420, "name": "Compound_1420", "mw": 230.35 }, { "smiles": "CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(=O)C(C(O4)C)C", "cid": 1421, "name": "Compound_1421", "mw": 368.43 }, { "smiles": "CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)S", "cid": 1422, "name": "Compound_1422", "mw": 386.51 }, { "smiles": "CCCCCCCNC1CCCC1CCCCCCC(=O)O", "cid": 1423, "name": "Compound_1423", "mw": 311.51 }, { "smiles": "CCCCCC(C=CC=CCCCCCCCC(=O)O)O", "cid": 1424, "name": "Compound_1424", "mw": 296.45 }, { "smiles": "CCCCCC(C=CC=CCC=CCCCCC(=O)O)O", "cid": 1425, "name": "Compound_1425", "mw": 294.43 }, { "smiles": "CCCCCC(C=CC=CCCCCCCCC(=O)O)OO", "cid": 1426, "name": "Compound_1426", "mw": 312.45 }, { "smiles": "CCCCCC(=O)CCC1C(CC(C1CC=CCCCC(=O)O)O)O", "cid": 1427, "name": "Compound_1427", "mw": 354.49 }, { "smiles": "CCCCCC(CCC1C(CC(=O)C1CCCCCCC(=O)O)O)O", "cid": 1428, "name": "Compound_1428", "mw": 356.5 }, { "smiles": "CCCCC(=O)C=CC=CCCCCCCCC(=O)O", "cid": 1429, "name": "Compound_1429", "mw": 280.41 }, { "smiles": "CCCCCC#CCC(C=CC=CC=CC(CCCC(=O)O)O)O", "cid": 1430, "name": "Compound_1430", "mw": 334.46 }, { "smiles": 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350.46 }, { "smiles": "CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O", "cid": 1442, "name": "Compound_1442", "mw": 352.47 }, { "smiles": "CCCCCC(=O)C=CC=CCC=CCC=CCCCC(=O)O", "cid": 1443, "name": "Compound_1443", "mw": 318.46 }, { "smiles": "CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O", "cid": 1444, "name": "Compound_1444", "mw": 316.44 }, { "smiles": "CCCCC(C)(C)C(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O", "cid": 1445, "name": "Compound_1445", "mw": 380.53 }, { "smiles": "C=CCCCCCC=CC(C#CC#CC(C=C)O)O", "cid": 1446, "name": "Compound_1446", "mw": 258.36 }, { "smiles": "C=CCCCCCC=CCC#CC#CC(C=C)O", "cid": 1447, "name": "Compound_1447", "mw": 242.36 }, { "smiles": "CC1=CCCC(=CCCC(=CC2C(CC1)C(C(=O)O2)N(C)C)C)C(=O)O", "cid": 1448, "name": "Compound_1448", "mw": 361.48 }, { "smiles": "C#CCCCCCCCCCCCCCCCC(=O)O", "cid": 1449, "name": "Compound_1449", "mw": 280.45 }, { "smiles": "C1C(C(C(C1=O)CC=CCCCC(=O)O)C=CC(CCC2=CC=CC=C2)O)O", "cid": 1450, "name": "Compound_1450", "mw": 386.49 }, { "smiles": "CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5", "cid": 1451, "name": "Compound_1451", "mw": 364.53 }, { "smiles": "CC12CCC(=NOCC(=O)O)C=C1CCC3C2CCC4(C3CCC4(C)O)C", "cid": 1452, "name": "Compound_1452", "mw": 375.51 }, { "smiles": "CC(CCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O)O", "cid": 1453, "name": "Compound_1453", "mw": 368.47 }, { "smiles": "CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O", "cid": 1454, "name": "Compound_1454", "mw": 370.49 }, { "smiles": "COC1=CC(=C(C=C1)OCC2=CC=C(C=C2)COC3=C(C=CC=C3Cl)Cl)Cl", "cid": 1455, "name": "Compound_1455", "mw": 423.72 }, { "smiles": "C1=CC=C2C(=C1)N=CC3=NOC(=O)N23", "cid": 1456, "name": "Compound_1456", "mw": 187.16 }, { "smiles": "C1C(C(C(C2=C1C3=CC4=CC=CC=C4C=C3C=C2)O)O)O", "cid": 1457, "name": "Compound_1457", "mw": 280.32 }, { "smiles": "CC1(C(OC(C1(C)OC)(C)N2C=NC3=C(N=CN=C32)N)CO)O", "cid": 1458, "name": "Compound_1458", "mw": 323.35 }, { "smiles": "C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)F", "cid": 1459, "name": "Compound_1459", "mw": 390.15 }, { "smiles": "C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C(N=CN=C32)N", "cid": 1460, "name": "Compound_1460", "mw": 475.18 }, { "smiles": "C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N", "cid": 1461, "name": "Compound_1461", "mw": 451.16 }, { "smiles": "CC1C(CC(O1)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)O", "cid": 1463, "name": "Compound_1463", "mw": 315.23 }, { "smiles": "CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C", "cid": 1464, "name": "Compound_1464", "mw": 452.56 }, { "smiles": "CC1C(CC(O1)N2C=CC(=O)NC2=O)O", "cid": 1465, "name": "Compound_1465", "mw": 212.2 }, { "smiles": "CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC(=O)C)OC)O", "cid": 1466, "name": "Compound_1466", "mw": 576.73 }, { "smiles": "C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)OP(=O)(O)O", "cid": 1467, "name": "Compound_1467", "mw": 331.23 }, { "smiles": "C1=CC(C(C1N2C=NC3=C(N=CN=C32)N)O)O", "cid": 1468, "name": "Compound_1468", "mw": 233.23 }, { "smiles": "CCCCCCCCC=CCCCCCC(CC1=C(C=CC(=C1)O)O)O", "cid": 1469, "name": "Compound_1469", "mw": 362.55 }, { "smiles": "CC(=CCC1=C(C=CC(=C1O)C2COC3=C(C2=O)C=CC(=C3)O)O)C", "cid": 1470, "name": "Compound_1470", "mw": 340.38 }, { "smiles": "CC(=O)OC1C(C(OC(C1O)OC2C(C3CC4C5C(CCN4C(=O)C3=CO2)C6=CC=CC=C6N5)C=C)CO)O", "cid": 1471, "name": "Compound_1471", "mw": 542.59 }, { "smiles": "C(C1C(C(C(N1)CO)O)O)O", "cid": 1472, "name": "Compound_1472", "mw": 163.17 }, { "smiles": "C1=CC=NC(=C1)C2=CC=CC=N2", "cid": 1474, "name": "Compound_1474", "mw": 156.19 }, { "smiles": "B(C1=CC(=CC=C1)NS(=O)(=O)C2=CC(=CS2)S(=O)(=O)C3=CC=CC=C3)(O)O", "cid": 1475, "name": "Compound_1475", "mw": 423.3 }, { "smiles": "CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCC(=O)O)O", "cid": 1477, "name": "Compound_1477", "mw": 342.43 }, { "smiles": "CCCCCC(C=CC1C(CC(C1CC(=O)CCC(=O)O)O)O)O", "cid": 1479, "name": "Compound_1479", "mw": 342.43 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O", "cid": 1480, "name": "Compound_1480", "mw": 255.48 }, { "smiles": "CCCCCCC(C)OC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 1481, "name": "Compound_1481", "mw": 367.7 }, { "smiles": "COC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 1482, "name": "Compound_1482", "mw": 269.51 }, { "smiles": "C1=C(C=C(C(=C1Br)O)Br)Br", "cid": 1483, "name": "Compound_1483", "mw": 330.8 }, { "smiles": "C1C(NC2=C(N=C(N=C2N1)N)N)C3=CC=CC=C3", "cid": 1484, "name": "Compound_1484", "mw": 242.29 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)CN", "cid": 1485, "name": "Compound_1485", "mw": 176.05 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)OCC(=O)O", "cid": 1486, "name": "Compound_1486", "mw": 221.04 }, { "smiles": "CCCCCCC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl", "cid": 1487, "name": "Compound_1487", "mw": 333.25 }, { "smiles": "COC(=O)COC1=C(C=C(C=C1)Cl)Cl", "cid": 1488, "name": "Compound_1488", "mw": 235.07 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O", "cid": 1489, "name": "Compound_1489", "mw": 249.09 }, { "smiles": "COC(=O)CCCOC1=C(C=C(C=C1)Cl)Cl", "cid": 1490, "name": "Compound_1490", "mw": 263.12 }, { "smiles": "C1=CC(=C(C=C1O)O)C(=O)O", "cid": 1491, "name": "Compound_1491", "mw": 154.12 }, { "smiles": "COC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])OC", "cid": 1492, "name": "Compound_1492", "mw": 338.34 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O", "cid": 1493, "name": "Compound_1493", "mw": 184.11 }, { "smiles": "C(C1C(C(C(O1)CO)O)O)O", "cid": 1494, "name": "Compound_1494", "mw": 164.16 }, { "smiles": "C(C1C(C(C(O1)COP(=O)(O)O)O)O)OP(=O)(O)O", "cid": 1495, "name": "Compound_1495", "mw": 324.12 }, { "smiles": "C1CC(C1)NC(C2=CC=C(C=C2)C3=CC=C(O3)C4=CC=C(C=C4)C(N)NC5CCC5)N", "cid": 1496, "name": "Compound_1496", "mw": 416.57 }, { "smiles": "C1CCC(CC1)NC(C2=CC=C(C=C2)C3=CC=C(O3)C4=CC=C(C=C4)C(N)NC5CCCCC5)N", "cid": 1497, "name": "Compound_1497", "mw": 472.68 }, { "smiles": "CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NN(N=N3)C", "cid": 1498, "name": "Compound_1498", "mw": 327.39 }, { "smiles": "C1CCC(C(=O)C(C1)CC2=CC=C(C=C2)C(=N)N)CC3=CC=C(C=C3)C(=N)N", "cid": 1499, "name": "Compound_1499", "mw": 376.5 }, { "smiles": "CC1=CC(N2C(=O)N(C(=O)N2C1)CC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5CCC(CC5)C6=CN=C(N6)N", "cid": 1500, "name": "Compound_1500", "mw": 553.67 }, { "smiles": "CC1=CC(N2C(=O)N(C(=O)N2C1)CC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NCC5CCC(CC5)C(=N)N", "cid": 1501, "name": "Compound_1501", "mw": 528.66 }, { "smiles": "COC1=CC(=C(C=C1)O)C2=NC3=C(N2)C=C(C=C3)C(=N)N", "cid": 1503, "name": "Compound_1503", "mw": 282.3 }, { "smiles": "C1=CC=C(C=C1)C2=C(C(=CC=C2)C3=NC4=C(N3)C=C(C=C4)C(=N)N)O", "cid": 1504, "name": "Compound_1504", "mw": 328.38 }, { "smiles": "C1=CC=C(C(=C1)C2=NC3=C(N2)C=C(C=C3)C(=N)N)O", "cid": 1506, "name": "Compound_1506", "mw": 252.28 }, { "smiles": "C1=CC=C(C(=C1)C2=CC3=C(N2)C=CC(=C3)C(=N)N)O", "cid": 1508, "name": "Compound_1508", "mw": 251.29 }, { "smiles": "C1=CNC(=O)C(=C1)C2=NC3=C(N2)C=C(C=C3)C(=N)N", "cid": 1510, "name": "Compound_1510", "mw": 253.27 }, { "smiles": "COC1=CC=CC(=C1)C2=NC3=C(C=CC=C3N2)C(=O)N", "cid": 1511, "name": "Compound_1511", "mw": 267.29 }, { "smiles": "C1=CC(=C(N=C1)C2=NC3=C(N2)C=C(C=C3)C(=N)N)O", "cid": 1513, "name": "Compound_1513", "mw": 253.27 }, { "smiles": "COC1=CC=CC(=C1)N2C=CC3=C(S2(=O)=O)SC(=C3)S(=O)(=O)N", "cid": 1514, "name": "Compound_1514", "mw": 372.45 }, { "smiles": "C1=CC(=CC=C1C2C(C(C(N2)CO)O)O)N", "cid": 1515, "name": "Compound_1515", "mw": 224.26 }, { "smiles": "C1=CC(=CC=C1NC(C(=O)O)C(=O)O)Br", "cid": 1516, "name": "Compound_1516", "mw": 274.07 }, { "smiles": "CC(C)(C(=O)O)OC1=CC=C(C=C1)CCCN(CCC2=C(C=CC=C2Cl)F)C(=O)NC3=C(C(=CC=C3)Cl)Cl", "cid": 1517, "name": "Compound_1517", "mw": 581.9 }, { "smiles": "CC1(C(NC(S1)C(C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NC(CC4=CC=CC=C4)CO)C", "cid": 1519, "name": "Compound_1519", "mw": 574.75 }, { "smiles": "CCCCNCCS", "cid": 1520, "name": "Compound_1520", "mw": 133.26 }, { "smiles": "C1CSCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O", "cid": 1521, "name": "Compound_1521", "mw": 287.32 }, { "smiles": "C1=CC2=NC3=C(N=CN=C3N2C=C1)NCCO", "cid": 1522, "name": "Compound_1522", "mw": 229.24 }, { "smiles": "CC1=NC=C(C(=C1O)CNC(C)(CC(=O)O)C(=O)O)COP(=O)(O)O", "cid": 1523, "name": "Compound_1523", "mw": 378.27 }, { "smiles": "C1CC(CCC1CNC(=O)C2C=CCN3N2C(=O)N(C3=O)CCS(=O)(=O)C4=CC=C(C=C4)Br)C(=N)N", "cid": 1524, "name": "Compound_1524", "mw": 581.49 }, { "smiles": "CC(C)C(C(=O)C(C(=O)NCCN1CCOCC1)(F)F)NC(=O)CN2C(=NC=C(C2=O)N)C3=CC=CS3", "cid": 1525, "name": "Compound_1525", "mw": 540.59 }, { "smiles": "CC(C)C(C(=O)C(F)(F)F)NC(=O)CN1C(=NC=C(C1=O)NS(=O)(=O)C)C2=CC=C(C=C2)N", "cid": 1526, "name": "Compound_1526", "mw": 489.48 }, { "smiles": "CC(=O)NCC1C(C(C(CN1)O)O)O", "cid": 1527, "name": "Compound_1527", "mw": 204.23 }, { "smiles": "CC(=O)NC(C=O)C(C(C(COC1C(C(C(C(O1)CO)O)O)O)O)O)O", "cid": 1528, "name": "Compound_1528", "mw": 383.35 }, { "smiles": "CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)CO)O)O)O", "cid": 1529, "name": "Compound_1529", "mw": 383.35 }, { "smiles": "CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1N", "cid": 1530, "name": "Compound_1530", "mw": 224.27 }, { "smiles": "CC(CO)(CO)N", "cid": 1531, "name": "Compound_1531", "mw": 105.14 }, { "smiles": "CC1=CC(=NC=C1)N", "cid": 1533, "name": "Compound_1533", "mw": 108.14 }, { "smiles": "CC1CCN=C(S1)N", "cid": 1534, "name": "Compound_1534", "mw": 130.22 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)C2=CN=C(S2)N", "cid": 1535, "name": "Compound_1535", "mw": 285.31 }, { "smiles": "CC1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2C#N)N)C", "cid": 1536, "name": "Compound_1536", "mw": 286.36 }, { "smiles": "CC1(OCCO1)CN(C)S(=O)(=O)C2=CC=CC=C2N", "cid": 1538, "name": "Compound_1538", "mw": 286.35 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)N", "cid": 1539, "name": "Compound_1539", "mw": 181.24 }, { "smiles": "C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)NC4=CC=CC=C4", "cid": 1540, "name": "Compound_1540", "mw": 323.4 }, { "smiles": "CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO", "cid": 1541, "name": "Compound_1541", "mw": 378.55 }, { "smiles": "C1=CC=C(C=C1)CC(CI)C(=O)O", "cid": 1542, "name": "Compound_1542", "mw": 290.1 }, { "smiles": "CC1=C(C2=C(C=CC(=C2)F)N=C1C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)O", "cid": 1543, "name": "Compound_1543", "mw": 357.38 }, { "smiles": "CC(CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C(=O)O", "cid": 1544, "name": "Compound_1544", "mw": 853.63 }, { "smiles": "C(C1C(C(C(C(O1)O)Cl)O)O)O", "cid": 1545, "name": "Compound_1545", "mw": 198.6 }, { "smiles": "C1C(C(OC1N2C=NC3=C(N=C(N=C32)Cl)N)CO)O", "cid": 1546, "name": "Compound_1546", "mw": 285.69 }, { "smiles": "C1CCC(C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)C4C(C(C(O4)CO)O)O", "cid": 1547, "name": "Compound_1547", "mw": 369.81 }, { "smiles": "C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)Cl)N", "cid": 1549, "name": "Compound_1549", "mw": 541.63 }, { "smiles": "CC(C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F)O", "cid": 1550, "name": "Compound_1550", "mw": 272.23 }, { "smiles": "C1CCCC(CCC1)C(CN)O", "cid": 1551, "name": "Compound_1551", "mw": 171.28 }, { "smiles": "CC(C)(C(CCC(CBr)(C=C)Cl)Br)Cl", "cid": 1552, "name": "Compound_1552", "mw": 366.95 }, { "smiles": "CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)O", "cid": 1553, "name": "Compound_1553", "mw": 291.26 }, { "smiles": "C(C(C(C(C(COP(=O)(O)O)O)O)O)N)O", "cid": 1554, "name": "Compound_1554", "mw": 261.17 }, { "smiles": "CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCC", "cid": 1555, "name": "Compound_1555", "mw": 770.13 }, { "smiles": "CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC", "cid": 1557, "name": "Compound_1557", "mw": 752.07 }, { "smiles": "CCOC(=O)CN(C1=CC=CC=C1C(=O)OC)S(=O)(=O)C2=CC=C(C=C2)C", "cid": 1559, "name": "Compound_1559", "mw": 391.45 }, { "smiles": "CCCCCCCCCCCCCCC(C(=O)O)F", "cid": 1560, "name": "Compound_1560", "mw": 274.42 }, { "smiles": "CCCCCCCC1=CC(=O)C2=CC=CC=C2N1O", "cid": 1561, "name": "Compound_1561", "mw": 259.35 }, { "smiles": "CC(C)CC(C(=O)NO)C(=O)O", "cid": 1562, "name": "Compound_1562", "mw": 175.18 }, { "smiles": "CCCCCCCCCCCCC(C(=O)O)O", "cid": 1563, "name": "Compound_1563", "mw": 244.37 }, { "smiles": "C1=CC(=CC=C1C(CN)(CS(=O)(=O)O)O)Cl", "cid": 1564, "name": "Compound_1564", "mw": 265.72 }, { "smiles": "C1C2C(C(S1)CCCCC(=O)O)N=C(N2)N", "cid": 1565, "name": "Compound_1565", "mw": 243.33 }, { "smiles": "CC(C)CC(C(=O)N)NC(=O)C(CCC(=O)OC)NC(=O)CNC(=O)C1=CC=C(C=C1)C=CC(=O)OC", "cid": 1566, "name": "Compound_1566", "mw": 518.57 }, { "smiles": "C(CS)O", "cid": 1567, "name": "Compound_1567", "mw": 78.14 }, { "smiles": "C1=CC=[N+](C(=C1)[S-])[O-].[Na+]", "cid": 1569, "name": "Compound_1569", "mw": 149.15 }, { "smiles": "C1=CC(=S)N(C=C1)O", "cid": 1570, "name": "Compound_1570", "mw": 127.17 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)NCC(CC(C[N+](C)(C)C)OP(=O)(O)[O-])OC", "cid": 1571, "name": "Compound_1571", "mw": 508.68 }, { "smiles": "CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O", "cid": 1573, "name": "Compound_1573", "mw": 302.41 }, { "smiles": "CC1=C(C2=C(N1)C=CC(=C2)O)CCN", "cid": 1574, "name": "Compound_1574", "mw": 190.25 }, { "smiles": "CC(C(=O)C1=CC=CC=C1)NC", "cid": 1576, "name": "Compound_1576", "mw": 163.22 }, { "smiles": "CSC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N", "cid": 1580, "name": "Compound_1580", "mw": 473.3 }, { "smiles": "CSC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N", "cid": 1582, "name": "Compound_1582", "mw": 553.28 }, { "smiles": "C1=CC=C(C=C1)N(C2=CC=CC=C2)C(=O)OC3=C(C=C(C=C3)C(=O)O)[N+](=O)[O-]", "cid": 1583, "name": "Compound_1583", "mw": 378.34 }, { "smiles": "C1=CC=C(C=C1)CCN2C(=O)C3=CC=CC=C3C(=O)N2", "cid": 1584, "name": "Compound_1584", "mw": 266.3 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=C3C(=N2)N(C=N3)C4C(C(C(O4)CO)O)O)N", "cid": 1585, "name": "Compound_1585", "mw": 358.36 }, { "smiles": "CC(C)CCNCC(C1CC2=CC=C(C=C2)OCCCC(=O)NC(C(=O)N1)CC(=O)N)O", "cid": 1587, "name": "Compound_1587", "mw": 448.56 }, { "smiles": "C(CCC(=O)O)CC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O", "cid": 1588, "name": "Compound_1588", "mw": 366.45 }, { "smiles": "C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO", "cid": 1589, "name": "Compound_1589", "mw": 352.47 }, { "smiles": "CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C", "cid": 1590, "name": "Compound_1590", "mw": 416.65 }, { "smiles": "CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C", "cid": 1592, "name": "Compound_1592", "mw": 674.9 }, { "smiles": "CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C", "cid": 1593, "name": "Compound_1593", "mw": 400.65 }, { "smiles": "CCC(C)(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C", "cid": 1595, "name": "Compound_1595", "mw": 702.95 }, { "smiles": "CC(=CCC(C(=CC=CC(=C1C(=O)CC2C1(CCC3C2(CCC(C3(C)CO)OC(=O)C)C)C)C)C)O)C", "cid": 1596, "name": "Compound_1596", "mw": 512.73 }, { "smiles": "CC(=CCC(C(=CC=CC(=C1C(=O)CC2C1(CCC3C2(CCC(C3(C)CO)OC(=O)C)C)C)C)C)OC(=O)C)C", "cid": 1597, "name": "Compound_1597", "mw": 554.77 }, { "smiles": "B(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN", "cid": 1598, "name": "Compound_1598", "mw": 225.1 }, { "smiles": "CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)N)O", "cid": 1599, "name": "Compound_1599", "mw": 294.31 }, { "smiles": "CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)N=[N+]=[N-]", "cid": 1600, "name": "Compound_1600", "mw": 347.22 }, { "smiles": "C1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O", "cid": 1601, "name": "Compound_1601", "mw": 491.18 }, { "smiles": "CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3=CC=CC=C3)OC(=O)C", "cid": 1602, "name": "Compound_1602", "mw": 520.32 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O)N", "cid": 1603, "name": "Compound_1603", "mw": 507.18 }, { "smiles": "COC1=CC=CC(=C1)N2CCC3=C(S2(=O)=O)SC(=C3)S(=O)(=O)N", "cid": 1604, "name": "Compound_1604", "mw": 374.47 }, { "smiles": "CC12C(C(CC(O1)N3C4=C(C=C(C=C4)O)C5=C6C(=C7C8=C(N2C7=C53)C(=CC=C8)O)CNC6=O)NC)OC", "cid": 1605, "name": "Compound_1605", "mw": 498.54 }, { "smiles": "CN(C1=CC(=C(C=C1)O)O)N=O", "cid": 1607, "name": "Compound_1607", "mw": 168.15 }, { "smiles": "C1=CC(=C(C=C1CN)Cl)Cl", "cid": 1608, "name": "Compound_1608", "mw": 176.05 }, { "smiles": "C1=CC=C2C(=C1)C(=C(OC2=O)Cl)Cl", "cid": 1609, "name": "Compound_1609", "mw": 215.03 }, { "smiles": "C1C=CN(C(=O)N1)C2C(C(C(O2)CO)O)O", "cid": 1610, "name": "Compound_1610", "mw": 230.22 }, { "smiles": "C1C(C2=C(SC(=C2)S(=O)(=O)N)S(=O)(=O)N1CC3=CC=CS3)O", "cid": 1611, "name": "Compound_1611", "mw": 380.49 }, { "smiles": "COC1=CC=C(C=C1)N2CC(C3=C(S2(=O)=O)SC(=C3)S(=O)(=O)N)O", "cid": 1612, "name": "Compound_1612", "mw": 390.46 }, { "smiles": "C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O", "cid": 1613, "name": "Compound_1613", "mw": 419.38 }, { "smiles": "CC(CC1=CC2=C(C=C1)OCO2)N", "cid": 1614, "name": "Compound_1614", "mw": 179.22 }, { "smiles": "CC(CC1=CC2=C(C=C1)OCO2)NC", "cid": 1615, "name": "Compound_1615", "mw": 193.25 }, { "smiles": "C1=C(C=C(C2=C1C(=O)NNC2=O)N)N", "cid": 1616, "name": "Compound_1616", "mw": 192.18 }, { "smiles": "CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)(O)O", "cid": 1618, "name": "Compound_1618", "mw": 402.19 }, { "smiles": "CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCCN)C(C)(C)C", "cid": 1620, "name": "Compound_1620", "mw": 415.54 }, { "smiles": "CC(C(CCCCCC(=O)O)CC(=O)O)N", "cid": 1621, "name": "Compound_1621", "mw": 231.29 }, { "smiles": "C1CN(CCC1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O", "cid": 1622, "name": "Compound_1622", "mw": 503.62 }, { "smiles": "C1CCN(C1)CCOC2=CC=C(C=C2)C3=C(C4=C(S3)C=C(C=C4)O)CC5=CC(=C(C=C5)CN6CCCC6)Br", "cid": 1623, "name": "Compound_1623", "mw": 591.62 }, { "smiles": "CCCCN(CCCC)CCCN", "cid": 1626, "name": "Compound_1626", "mw": 186.34 }, { "smiles": "CC1CN1C2=CC(=O)C3=C(C2=O)C(=C(N3C)C4=CC=CC=C4)CO", "cid": 1627, "name": "Compound_1627", "mw": 322.36 }, { "smiles": "C1=CC=C2C=C(C(=CC2=C1)C(=O)O)NC(=O)C(=O)O", "cid": 1628, "name": "Compound_1628", "mw": 259.22 }, { "smiles": "C1=CC(=C(N=C1)C(=O)O)CP(=O)(O)O", "cid": 1629, "name": "Compound_1629", "mw": 217.12 }, { "smiles": "C=CCS(=O)CC=CS", "cid": 1630, "name": "Compound_1630", "mw": 162.28 }, { "smiles": "C1CN(CCC1C(=O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)NC(=O)C4=CC=CC(=C4)C(=N)N", "cid": 1631, "name": "Compound_1631", "mw": 468.56 }, { "smiles": "C1CN(CCN1C=O)C2=CC=C(C=C2)CC3C4=CC=CC=C4NC3=O", "cid": 1633, "name": "Compound_1633", "mw": 335.41 }, { "smiles": "C1CCN(C1)CCOC2=CC=C(C=C2)CC3=C(SC4=C3C=CC(=C4)O)C5=CN=C(C=C5)OCCN6CCCC6", "cid": 1634, "name": "Compound_1634", "mw": 543.73 }, { "smiles": "C1CCN(C1)CCOC2=CC=C(C=C2)CC3=C(SC4=CC=CC=C43)C5=CC=C(C=C5)OCCN6CCCC6", "cid": 1635, "name": "Compound_1635", "mw": 526.75 }, { "smiles": "CC(C)C(C(=O)C(F)(F)F)NC(=O)CN1C(=CC=C(C1=O)NS(=O)(=O)NC)C2=CC=CC=C2", "cid": 1636, "name": "Compound_1636", "mw": 488.49 }, { "smiles": "CC(=CC(=O)CC(C=O)C1C(CC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C(=O)O)OC(=O)C)C)C)C)O)C", "cid": 1637, "name": "Compound_1637", "mw": 542.71 }, { "smiles": "CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)Cl)C)(C)O", "cid": 1638, "name": "Compound_1638", "mw": 448.09 }, { "smiles": "C1=NNC(=N1)N", "cid": 1639, "name": "Compound_1639", "mw": 84.08 }, { "smiles": "C1=CC=C(C=C1)CC(C(=O)CCl)N", "cid": 1640, "name": "Compound_1640", "mw": 197.66 }, { "smiles": "C1=CC(=CC=C1C(CN)CP(=O)(O)O)Cl", "cid": 1641, "name": "Compound_1641", "mw": 249.63 }, { "smiles": "C1CN2CCC(C(=O)N2C1C=O)(CC3=CC=CC=C3)N", "cid": 1642, "name": "Compound_1642", "mw": 273.34 }, { "smiles": "CCN(C1=CC=CC=C1)S(=O)(=O)C2=CC(=C(C=C2)OC3=CC=CC=C3)N", "cid": 1643, "name": "Compound_1643", "mw": 368.46 }, { "smiles": "CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC(C)C)NC(=O)C3=CC=C(C=C3)N)O", "cid": 1644, "name": "Compound_1644", "mw": 531.7 }, { "smiles": "C1=CC(=CC(=C1)N)C(=O)N", "cid": 1645, "name": "Compound_1645", "mw": 136.15 }, { "smiles": "C(CN)CS(=O)(=O)O", "cid": 1646, "name": "Compound_1646", "mw": 139.18 }, { "smiles": "C(CN)C#N", "cid": 1647, "name": "Compound_1647", "mw": 70.09 }, { "smiles": "CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)Br)C)(C)O", "cid": 1648, "name": "Compound_1648", "mw": 492.54 }, { "smiles": "C1=CC2=C(NN=C2C(=C1)[N+](=O)[O-])Br", "cid": 1649, "name": "Compound_1649", "mw": 242.03 }, { "smiles": "CC(C)C1CNC(C1CC(=O)O)C(=O)O", "cid": 1650, "name": "Compound_1650", "mw": 215.25 }, { "smiles": "C1=CN=C(C2=C1N(C=N2)C3C(C(C(O3)CO)O)O)N", "cid": 1651, "name": "Compound_1651", "mw": 266.26 }, { "smiles": "C1=CN(C(=O)C=C1N)C2C(C(C(O2)CO)O)O", "cid": 1652, "name": "Compound_1652", "mw": 242.23 }, { "smiles": "C1C(C=C(C(C1O)O)O)C(=O)O", "cid": 1653, "name": "Compound_1653", "mw": 174.15 }, { "smiles": "CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OS(=O)(=O)O", "cid": 1655, "name": "Compound_1655", "mw": 352.45 }, { "smiles": "C(C(CF)O)O", "cid": 1657, "name": "Compound_1657", "mw": 94.08 }, { "smiles": "CCCCCCCCC(C)CCCCCCCCC=CC(C#C)O", "cid": 1658, "name": "Compound_1658", "mw": 334.59 }, { "smiles": "CCCCC(C)CCCCCCCCCCC=CC(C#C)O", "cid": 1659, "name": "Compound_1659", "mw": 306.53 }, { "smiles": "CC(C)CCCCCCCCCCCCCC=CC(C#C)O", "cid": 1660, "name": "Compound_1660", "mw": 306.53 }, { "smiles": "CC(C)CCCCC=CCCCCCCCCCC=CC(C#C)O", "cid": 1661, "name": "Compound_1661", "mw": 332.57 }, { "smiles": "CC(CC(=O)O)(CC(=O)O)O", "cid": 1662, "name": "Compound_1662", "mw": 162.14 }, { "smiles": "C1=CC(=CC(=C1)O)CNN", "cid": 1663, "name": "Compound_1663", "mw": 138.17 }, { "smiles": "CCCCCCC=CCCCCCCCCCC=CC(C#C)O", "cid": 1664, "name": "Compound_1664", "mw": 318.54 }, { "smiles": "CCCCCCCCCCCCCCCC=CC(C#C)O", "cid": 1665, "name": "Compound_1665", "mw": 292.51 }, { "smiles": "CCCCCCCCCCCCCCCCC=CC(C#C)O", "cid": 1666, "name": "Compound_1666", "mw": 306.53 }, { "smiles": "CN1C(=C(C2=C1C(=O)C=C(C2=O)N3CC3)CO)CCCO", "cid": 1667, "name": "Compound_1667", "mw": 290.32 }, { "smiles": "COC1=C(C=CC(=C1)CCN)O", "cid": 1669, "name": "Compound_1669", "mw": 167.21 }, { "smiles": "COC1=C(C=CC(=C1)CC(C(=O)O)N)O", "cid": 1670, "name": "Compound_1670", "mw": 211.22 }, { "smiles": "COC1=CC2=C(CC3C4C2(CCCC4)CCN3)C=C1", "cid": 1671, "name": "Compound_1671", "mw": 257.38 }, { "smiles": "COCCCN", "cid": 1672, "name": "Compound_1672", "mw": 89.14 }, { "smiles": "CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1", "cid": 1674, "name": "Compound_1674", "mw": 268.36 }, { "smiles": "CC1=CN(C(=O)N(C1=O)C)C2CC(C(O2)CO)O", "cid": 1675, "name": "Compound_1675", "mw": 256.26 }, { "smiles": "CCCN1C2=C(C(=O)NC1=O)NC=N2", "cid": 1676, "name": "Compound_1676", "mw": 194.19 }, { "smiles": "B(C1=CC(=CC=C1)[N+](=O)[O-])(O)O", "cid": 1677, "name": "Compound_1677", "mw": 166.93 }, { "smiles": "C(C[N+](=O)[O-])C(=O)O", "cid": 1678, "name": "Compound_1678", "mw": 119.08 }, { "smiles": "C1=CC(=CC(=C1)N=O)C(=O)N", "cid": 1679, "name": "Compound_1679", "mw": 150.14 }, { "smiles": "CC(=CCC1=CC2=C(C=C1OC)OCC3C2OC4=C3C=CC(=C4)O)C", "cid": 1680, "name": "Compound_1680", "mw": 338.4 }, { "smiles": "C1=CC=C(C=C1)C#CCN", "cid": 1681, "name": "Compound_1681", "mw": 131.18 }, { "smiles": "C(CP(=O)(O)O)C(=O)O", "cid": 1682, "name": "Compound_1682", "mw": 154.06 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl", "cid": 1683, "name": "Compound_1683", "mw": 314.21 }, { "smiles": "CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F", "cid": 1684, "name": "Compound_1684", "mw": 381.35 }, { "smiles": "C1=CC(=CC=C1N)OC2C(C(C(C(O2)CO)O)O)O", "cid": 1685, "name": "Compound_1685", "mw": 271.27 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC=C(C=C3)Br", "cid": 1686, "name": "Compound_1686", "mw": 301.14 }, { "smiles": "CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "cid": 1687, "name": "Compound_1687", "mw": 341.88 }, { "smiles": "CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl", "cid": 1688, "name": "Compound_1688", "mw": 319.19 }, { "smiles": "COC1=CC(=CC(=C1O)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O", "cid": 1689, "name": "Compound_1689", "mw": 384.38 }, { "smiles": "CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O", "cid": 1691, "name": "Compound_1691", "mw": 543.53 }, { "smiles": "CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=C(N2C7=C53)C(=CC=C8)O)CNC6=O)N)OC", "cid": 1692, "name": "Compound_1692", "mw": 468.51 }, { "smiles": "CCCCCC(C=CC=O)O", "cid": 1693, "name": "Compound_1693", "mw": 156.22 }, { "smiles": "C1(=C(C2=NNN=C2C(=C1Br)Br)Br)Br", "cid": 1694, "name": "Compound_1694", "mw": 434.71 }, { "smiles": "C1CNCC2=C1ONC2=O", "cid": 1695, "name": "Compound_1695", "mw": 140.14 }, { "smiles": "C1=CC=C(C=C1)NC2=C(C=C3C(=C2)C(=O)NC3=O)NC4=CC=CC=C4", "cid": 1697, "name": "Compound_1697", "mw": 329.36 }, { "smiles": "C(CC(=O)CCC(=O)O)C(=O)CCC(=O)O", "cid": 1698, "name": "Compound_1698", "mw": 230.22 }, { "smiles": "CC(=O)NC1C(C=C(OC1C(C(CN)O)O)C(=O)O)N", "cid": 1699, "name": "Compound_1699", "mw": 289.29 }, { "smiles": "C1=CC(=C(C(=C1)F)F)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)N", "cid": 1700, "name": "Compound_1700", "mw": 326.32 }, { "smiles": "C1=CC(=CC=C1CCN)S(=O)(=O)F", "cid": 1701, "name": "Compound_1701", "mw": 203.24 }, { "smiles": "C1=CC=C(C(=C1)N)SCCCCP(=O)(O)O", "cid": 1702, "name": "Compound_1702", "mw": 261.28 }, { "smiles": "C1=CC(=C(C=C1F)SCCC=CP(=O)(O)O)O", "cid": 1703, "name": "Compound_1703", "mw": 278.24 }, { "smiles": "C1=CC=C(C(=C1)O)S(=O)CCCCP(=O)(O)O", "cid": 1704, "name": "Compound_1704", "mw": 278.27 }, { "smiles": "C1=CC=C(C(=C1)O)SCCC=CP(=O)(O)O", "cid": 1705, "name": "Compound_1705", "mw": 260.25 }, { "smiles": "C1CC(=C2C=NC(=N2)N)CCC1N", "cid": 1706, "name": "Compound_1706", "mw": 178.24 }, { "smiles": "C1=CC(=CC=C1N=NC2=C3C=C(C=CC3=NC2=O)Br)S(=O)(=O)N", "cid": 1707, "name": "Compound_1707", "mw": 393.22 }, { "smiles": "CCC(CC)C(=O)NC1=C(C=CC(=C1)C(=O)O)NC(=O)C", "cid": 1708, "name": "Compound_1708", "mw": 292.34 }, { "smiles": "C1=CC=C(C=C1)CCCCCCC(=O)NC(CCC(=O)O)CSC2=CC=C(C=C2)CC3=CC=CC=C3", "cid": 1709, "name": "Compound_1709", "mw": 503.71 }, { "smiles": "B(C1=CC=C(C=C1)[Si](C)(C)C)(O)O", "cid": 1710, "name": "Compound_1710", "mw": 194.11 }, { "smiles": "CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC5=CC=CC=C5N=C4)C", "cid": 1711, "name": "Compound_1711", "mw": 450.54 }, { "smiles": "C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NCC3=C4C(=NC3=O)C=CC5=C4SC=N5", "cid": 1712, "name": "Compound_1712", "mw": 449.52 }, { "smiles": "COC1=CC2=C(C=C1)N=CN=C2NCC3=CC4=C(C=C3)OCO4", "cid": 1713, "name": "Compound_1713", "mw": 309.33 }, { "smiles": "COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)SC)OC", "cid": 1714, "name": "Compound_1714", "mw": 327.41 }, { "smiles": "COC1=CC2=C(C=C1)SCCN(C2)C(=O)CCN3CCC(CC3)CC4=CC=CC=C4", "cid": 1715, "name": "Compound_1715", "mw": 424.61 }, { "smiles": "C1CC(N(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)O", "cid": 1716, "name": "Compound_1716", "mw": 428.42 }, { "smiles": "CC(C)CC(CN1CC(C(=O)C1)NC(=O)C(CC(C)C)NC(=O)OCC2=CC=NC=C2)NC(=O)OCC3=CC=CC=C3", "cid": 1717, "name": "Compound_1717", "mw": 581.71 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N", "cid": 1718, "name": "Compound_1718", "mw": 312.33 }, { "smiles": "C1=CC(=CC=C1CS(=O)(=O)F)C(=N)N", "cid": 1719, "name": "Compound_1719", "mw": 216.24 }, { "smiles": "C1=CC2=C(C=CC3=C2C(=C1)C(=O)NC3=O)N", "cid": 1720, "name": "Compound_1720", "mw": 212.21 }, { "smiles": "CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)N", "cid": 1721, "name": "Compound_1721", "mw": 290.27 }, { "smiles": "C1=C(C(=NC(=N1)C(F)(F)F)N)COP(=O)(O)OP(=O)(O)O", "cid": 1722, "name": "Compound_1722", "mw": 353.09 }, { "smiles": "CC1=C(C(=C2C(=N1)C=CC=C2F)N)CSCC3=CC(=CC=C3)C(C(F)(F)F)(O)O", "cid": 1723, "name": "Compound_1723", "mw": 426.44 }, { "smiles": "CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC(C)C)NC(=O)C3=CC(=CC=C3)N)O", "cid": 1724, "name": "Compound_1724", "mw": 531.7 }, { "smiles": "C1=CC(=CC=C1C(=N)N)N", "cid": 1725, "name": "Compound_1725", "mw": 135.17 }, { "smiles": "C(CCP(=O)(O)O)CN", "cid": 1726, "name": "Compound_1726", "mw": 153.12 }, { "smiles": "C1=CN=CC=C1N", "cid": 1727, "name": "Compound_1727", "mw": 94.12 }, { "smiles": "CC(=O)OC1=C2CCC3C4CCC(=O)C4(CCC3C2(CCC1=O)C)C", "cid": 1728, "name": "Compound_1728", "mw": 344.45 }, { "smiles": "CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4=O)C)OC", "cid": 1729, "name": "Compound_1729", "mw": 316.44 }, { "smiles": "C1=CC(=CC=C1C(=O)O)[Hg]Cl", "cid": 1730, "name": "Compound_1730", "mw": 357.16 }, { "smiles": "C1=CC(=C(C=C1O)O)Cl", "cid": 1731, "name": "Compound_1731", "mw": 144.56 }, { "smiles": "CC1=C(C=CC(=C1)O)Cl", "cid": 1732, "name": "Compound_1732", "mw": 142.58 }, { "smiles": "CC1=C(C2=CC=CC=C2C=N1)C#N", "cid": 1733, "name": "Compound_1733", "mw": 168.2 }, { "smiles": "CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)CO", "cid": 1735, "name": "Compound_1735", "mw": 321.33 }, { "smiles": "C(C(C(C(=O)O)O)O)C(C(=O)O)O", "cid": 1737, "name": "Compound_1737", "mw": 194.14 }, { "smiles": "COC1=C(C=CC(=C1)CC(=O)O)O", "cid": 1738, "name": "Compound_1738", "mw": 182.17 }, { "smiles": "C(=C(C(C(=O)O)O)C(=O)O)C(=O)O", "cid": 1741, "name": "Compound_1741", "mw": 190.11 }, { "smiles": "C1=CC(=CC=C1C(=O)NN)O", "cid": 1742, "name": "Compound_1742", "mw": 152.15 }, { "smiles": "CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4O)O", "cid": 1743, "name": "Compound_1743", "mw": 288.39 }, { "smiles": "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C", "cid": 1744, "name": "Compound_1744", "mw": 391.56 }, { "smiles": "C1=C(NC=N1)CO", "cid": 1745, "name": "Compound_1745", "mw": 98.1 }, { "smiles": "C1=CC2=C(C=C(S2)C(=N)N)C(=C1)I", "cid": 1747, "name": "Compound_1747", "mw": 302.14 }, { "smiles": "COC1=C(C=C(C=C1)CCN)O", "cid": 1748, "name": "Compound_1748", "mw": 167.21 }, { "smiles": "CC(C)CC(CS(=N)(=N)C)C(=O)NC1CC2=CN(CCCCCCNC1=O)C3=CC=CC=C23", "cid": 1749, "name": "Compound_1749", "mw": 473.69 }, { "smiles": "C1=CC2=C(C=CC2=O)C(=C1)[N+](=O)[O-]", "cid": 1750, "name": "Compound_1750", "mw": 175.14 }, { "smiles": "CCCCCCCCCC1=CC=C(C=C1)O", "cid": 1752, "name": "Compound_1752", "mw": 220.36 }, { "smiles": "CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC)OC(=O)C", "cid": 1753, "name": "Compound_1753", "mw": 365.34 }, { "smiles": "CCCCCCCCCCOCCC(=O)O", "cid": 1754, "name": "Compound_1754", "mw": 230.35 }, { "smiles": "C(CCC(=O)CCC(=O)O)CCC(=O)O", "cid": 1755, "name": "Compound_1755", "mw": 216.23 }, { "smiles": "C1=CC=C(C=C1)C2=NO[N+](=C2C#N)[O-]", "cid": 1756, "name": "Compound_1756", "mw": 187.16 }, { "smiles": "C1=CC(=CC=C1CC2=CC=C(C=C2)OP(=O)(O)O)OP(=O)(O)O", "cid": 1757, "name": "Compound_1757", "mw": 360.19 }, { "smiles": "C1=CC(=CC=C1C(=O)NCCCCN)S(=O)(=O)N", "cid": 1758, "name": "Compound_1758", "mw": 271.34 }, { "smiles": "C1=CC(=CC=C1C(=O)NCCCCNCS)S(=O)(=O)N", "cid": 1759, "name": "Compound_1759", "mw": 317.44 }, { "smiles": "C1CC1NC(=O)C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O", "cid": 1761, "name": "Compound_1761", "mw": 320.31 }, { "smiles": "COC1=C(C=C(C=C1)C2C3C(CC4=C(C5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O)COC3=O)OC", "cid": 1762, "name": "Compound_1762", "mw": 546.53 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCN)O)O)N", "cid": 1763, "name": "Compound_1763", "mw": 326.38 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCC(=O)N)N)O)O)N", "cid": 1765, "name": "Compound_1765", "mw": 474.46 }, { "smiles": "CCC=CCC=CCC=CCC=CC=CC(CCCC(=O)O)O", "cid": 1766, "name": "Compound_1766", "mw": 318.46 }, { "smiles": "CCCCCC=CCC=CCC=CC=CC1CCCC(=O)O1", "cid": 1767, "name": "Compound_1767", "mw": 302.46 }, { "smiles": "CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O", "cid": 1768, "name": "Compound_1768", "mw": 322.49 }, { "smiles": "CCCCCC(C=CC=CC=CC=CC(CCCC(=O)O)O)O", "cid": 1769, "name": "Compound_1769", "mw": 322.44 }, { "smiles": "CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)O", "cid": 1770, "name": "Compound_1770", "mw": 336.47 }, { "smiles": "CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)O", "cid": 1771, "name": "Compound_1771", "mw": 320.47 }, { "smiles": "CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)OO", "cid": 1772, "name": "Compound_1772", "mw": 336.47 }, { "smiles": "CC1(CCC=[N+]1[O-])C", "cid": 1774, "name": "Compound_1774", "mw": 113.16 }, { "smiles": "C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3", "cid": 1775, "name": "Compound_1775", "mw": 252.27 }, { "smiles": "CCCCCC=CCC=CCC=CCC#CCCCC(=O)O", "cid": 1777, "name": "Compound_1777", "mw": 302.46 }, { "smiles": "CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)O", "cid": 1778, "name": "Compound_1778", "mw": 320.47 }, { "smiles": "C1=C(C=C(C2=C1NC(=CC2=O)C(=O)O)Cl)Cl", "cid": 1779, "name": "Compound_1779", "mw": 258.06 }, { "smiles": "CCCCCC#CCC#CCC#CCC#CCCCC(=O)O", "cid": 1780, "name": "Compound_1780", "mw": 296.41 }, { "smiles": "CCCCCCCCC#CCC#CCC#CCCCC(=O)O", "cid": 1781, "name": "Compound_1781", "mw": 300.44 }, { "smiles": "C1CNC(N1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)O", "cid": 1782, "name": "Compound_1782", "mw": 396.45 }, { "smiles": "CC(C)C1=C(N(C(=N1)COC(=O)N)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl", "cid": 1783, "name": "Compound_1783", "mw": 451.38 }, { "smiles": "CC(=O)OC1=C(SC2=CC=CC=C2N3C1=CC=C3)C4=CC=C(C=C4)OC", "cid": 1784, "name": "Compound_1784", "mw": 363.44 }, { "smiles": "CN(C)C(=O)OC1=C(SC2=CC=CC=C2N3C1=CC=C3)C4=CC=C(C=C4)OC", "cid": 1785, "name": "Compound_1785", "mw": 392.48 }, { "smiles": "CC1=NOC(=C1)CCCCCOC2=CC=C(C=C2)C3=NCCO3", "cid": 1786, "name": "Compound_1786", "mw": 314.39 }, { "smiles": "CC1COC(=N1)C2=CC=C(C=C2)OCCCCCC3=CC(=NO3)C", "cid": 1787, "name": "Compound_1787", "mw": 328.41 }, { "smiles": "CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2)C3=NCCO3)Cl", "cid": 1788, "name": "Compound_1788", "mw": 348.83 }, { "smiles": "C(CCC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O)O)CCP(=O)(O)O", "cid": 1789, "name": "Compound_1789", "mw": 411.35 }, { "smiles": "CC1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C", "cid": 1790, "name": "Compound_1790", "mw": 356.47 }, { "smiles": "CC1COC(=N1)C2=CC(=C(C=C2)OCCCCCCCC3=CC(=NO3)C)Cl", "cid": 1791, "name": "Compound_1791", "mw": 390.91 }, { "smiles": "CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)O", "cid": 1792, "name": "Compound_1792", "mw": 251.31 }, { "smiles": "CN(C)C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N", "cid": 1793, "name": "Compound_1793", "mw": 257.69 }, { "smiles": "C1CCCN(CC1)C2=NC(=C(N=C2Cl)C(=O)N=C(N)N)N", "cid": 1794, "name": "Compound_1794", "mw": 311.78 }, { "smiles": "CCN(C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N)C(C)C", "cid": 1795, "name": "Compound_1795", "mw": 299.77 }, { "smiles": "CC(C)(C)N(C)C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N", "cid": 1796, "name": "Compound_1796", "mw": 299.77 }, { "smiles": "CCCCCCCCCOC1=CC2=C(C=C1)NC=C2CCN", "cid": 1797, "name": "Compound_1797", "mw": 302.46 }, { "smiles": "CCCN(CCC1=CC=CC=C1)C(=O)C2C(C(C=C(O2)C(=O)O)N)NC(=O)C", "cid": 1799, "name": "Compound_1799", "mw": 389.45 }, { "smiles": "C1=CC2=C(C=C1C(=N)N)NC=N2", "cid": 1801, "name": "Compound_1801", "mw": 160.18 }, { "smiles": "C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)N)N", "cid": 1802, "name": "Compound_1802", "mw": 202.22 }, { "smiles": "C1C(C(OC1N2C=C(C(=O)NC2=O)N)CO)O", "cid": 1803, "name": "Compound_1803", "mw": 243.22 }, { "smiles": "CCOC(=O)C1=NN(C(=O)C2=C(SC(=C21)Br)N)C3=CC=C(C=C3)C", "cid": 1804, "name": "Compound_1804", "mw": 408.28 }, { "smiles": "C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N", "cid": 1805, "name": "Compound_1805", "mw": 244.21 }, { "smiles": "C1C(C(OC1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)O)O", "cid": 1806, "name": "Compound_1806", "mw": 387.08 }, { "smiles": "C1C(COCO1)([N+](=O)[O-])Br", "cid": 1807, "name": "Compound_1807", "mw": 212.0 }, { "smiles": "C1=C(C=NC=C1Br)C(=O)N", "cid": 1808, "name": "Compound_1808", "mw": 201.02 }, { "smiles": "C1=CC2=C(C=C1C(=O)N)C(=CN2)CCN", "cid": 1809, "name": "Compound_1809", "mw": 203.24 }, { "smiles": "C1=CN(C(=O)N=C1N)C2C(C(C(O2)CCl)O)O", "cid": 1810, "name": "Compound_1810", "mw": 261.67 }, { "smiles": "CC1(C=CC2=C(C=CC(=C2O1)C3COC4=C(C3=O)C=CC(=C4)O)O)C", "cid": 1812, "name": "Compound_1812", "mw": 338.36 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N", "cid": 1813, "name": "Compound_1813", "mw": 507.18 }, { "smiles": "CCC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O", "cid": 1814, "name": "Compound_1814", "mw": 256.26 }, { "smiles": "C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)OC3=CC=C(C=C3)N)O", "cid": 1815, "name": "Compound_1815", "mw": 417.29 }, { "smiles": "C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O", "cid": 1816, "name": "Compound_1816", "mw": 326.17 }, { "smiles": "C1=C(N(C(=O)NC1=O)C2C(C(C(O2)CO)O)O)F", "cid": 1817, "name": "Compound_1817", "mw": 262.19 }, { "smiles": "CN(C)CCNC(=O)C1=CC=CC2=C(C3=C(C(=CC=C3)F)N=C21)N", "cid": 1818, "name": "Compound_1818", "mw": 326.38 }, { "smiles": "C1=CC2=C(C=C1F)C(=CN2)CCCOP(=O)(O)O", "cid": 1819, "name": "Compound_1819", "mw": 273.2 }, { "smiles": "C1=CC2=C(C=C1F)C=C(N2)C(=O)O", "cid": 1820, "name": "Compound_1820", "mw": 179.15 }, { "smiles": "C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)F", "cid": 1821, "name": "Compound_1821", "mw": 262.19 }, { "smiles": "CCCCC(C)CCCCCCCCCCC(C=CC#C)O", "cid": 1823, "name": "Compound_1823", "mw": 306.53 }, { "smiles": "CCCCCC(CCCC(=O)O)O", "cid": 1825, "name": "Compound_1825", "mw": 188.27 }, { "smiles": "C1=CC2=C(C=C1O)C(=CN2)CC(=O)O", "cid": 1826, "name": "Compound_1826", "mw": 191.19 }, { "smiles": "CC1(C(C(OC1(C)N2C=C(C(=O)NC2=O)CO)(C)CO)(C)O)C", "cid": 1827, "name": "Compound_1827", "mw": 328.37 }, { "smiles": "C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)O", "cid": 1828, "name": "Compound_1828", "mw": 260.2 }, { "smiles": "C1=CC(=C(C=C1I)C(=O)O)NC(=O)C(=O)O", "cid": 1829, "name": "Compound_1829", "mw": 335.05 }, { "smiles": "C1=C(C2=C(N=CN=C2N1C3C(C(C(O3)CO)O)O)N)I", "cid": 1830, "name": "Compound_1830", "mw": 392.15 }, { "smiles": "CCCCCC=CCC=CCC=CC=CC(=O)CCCC(=O)O", "cid": 1831, "name": "Compound_1831", "mw": 318.46 }, { "smiles": "CN(C)CCC1=CNC2=C1C=C(C=C2)OC", "cid": 1832, "name": "Compound_1832", "mw": 218.3 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CCN", "cid": 1833, "name": "Compound_1833", "mw": 190.25 }, { "smiles": "CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O", "cid": 1834, "name": "Compound_1834", "mw": 321.23 }, { "smiles": "CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)O", "cid": 1835, "name": "Compound_1835", "mw": 241.25 }, { "smiles": "CC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)OC3=CC=CC=C3", "cid": 1836, "name": "Compound_1836", "mw": 310.31 }, { "smiles": "CC1=CC2=C(C=C1)NC=C2CCN(C)C", "cid": 1837, "name": "Compound_1837", "mw": 202.3 }, { "smiles": "CC1=CN(C(=O)N=C1N)C2(C(C(C(O2)(C)CO)(C)O)(C)O)C", "cid": 1838, "name": "Compound_1838", "mw": 313.35 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N", "cid": 1839, "name": "Compound_1839", "mw": 198.14 }, { "smiles": "C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N=O", "cid": 1840, "name": "Compound_1840", "mw": 290.23 }, { "smiles": "C(C(C(C(C(C=O)O)O)O)S)O", "cid": 1841, "name": "Compound_1841", "mw": 196.22 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OCC2C(CC(O2)N3C=NC4=C(N=CN=C43)N)O", "cid": 1842, "name": "Compound_1842", "mw": 405.44 }, { "smiles": "CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4OC(=O)CBr)C", "cid": 1843, "name": "Compound_1843", "mw": 411.38 }, { "smiles": "CC(=O)NC(CCC(=O)C(=O)O)C(C(C(CO)O)O)O", "cid": 1844, "name": "Compound_1844", "mw": 293.27 }, { "smiles": "C1=C2C(=CC(=C1Cl)Cl)NC(=O)C(=O)N2", "cid": 1845, "name": "Compound_1845", "mw": 231.04 }, { "smiles": "CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(C(O2)C3=CC=C(C=C3)O)O)CC=C(C)C)O)C", "cid": 1848, "name": "Compound_1848", "mw": 424.49 }, { "smiles": "CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)CC=C(C)C)O)C", "cid": 1849, "name": "Compound_1849", "mw": 422.48 }, { "smiles": "C1=NC2=C(C(=N1)N(C(=N)N)O)N=CN2C3C(C(C(O3)CO)O)O", "cid": 1850, "name": "Compound_1850", "mw": 325.29 }, { "smiles": "CC(=CC(=O)O)C=CCC1(CC2=C(C1=C)CCCC2(C)C)C", "cid": 1851, "name": "Compound_1851", "mw": 300.44 }, { "smiles": "CCCCCCCCCCCC(CC(=O)O)C1=C(C(=CC2=C1N=C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)O)O)O)O)C)C", "cid": 1852, "name": "Compound_1852", "mw": 682.71 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3NC2=O", "cid": 1853, "name": "Compound_1853", "mw": 195.22 }, { "smiles": "C1=CC2=C(C=CC(=C2)C(F)(F)P(=O)(O)O)C=C1C(=O)O", "cid": 1854, "name": "Compound_1854", "mw": 302.17 }, { "smiles": "CC1=C(NC(=O)NC1=O)CC(CO)CO", "cid": 1855, "name": "Compound_1855", "mw": 214.22 }, { "smiles": "C1=NN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O", "cid": 1856, "name": "Compound_1856", "mw": 325.17 }, { "smiles": "CC(C1=NC=C2C(=C1)C=CO2)SC3=NC(=CC(=N3)Cl)N", "cid": 1857, "name": "Compound_1857", "mw": 306.78 }, { "smiles": "CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)Cl", "cid": 1858, "name": "Compound_1858", "mw": 266.73 }, { "smiles": "CN(C)C1=NC=NC2=C1C=CN2", "cid": 1861, "name": "Compound_1861", "mw": 162.2 }, { "smiles": "C1=C(C(=CC(=C1O)O)F)C(CN)O", "cid": 1862, "name": "Compound_1862", "mw": 187.17 }, { "smiles": "C1=CC=C2C(=C1)C3=CC4=C(C5=CC=CC=C5N4)C(=C3N2)C=O", "cid": 1863, "name": "Compound_1863", "mw": 284.32 }, { "smiles": "CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O", "cid": 1864, "name": "Compound_1864", "mw": 248.28 }, { "smiles": "CC1=C(NC(=O)NC1=O)CCCO", "cid": 1865, "name": "Compound_1865", "mw": 184.19 }, { "smiles": "CCCCCC(C=CC1C(CC(C1CC(=O)CCCCC(=O)O)O)O)O", "cid": 1866, "name": "Compound_1866", "mw": 370.49 }, { "smiles": "COC1=CC2=C(C=C1)NC3=C2CCNC3", "cid": 1868, "name": "Compound_1868", "mw": 202.26 }, { "smiles": "CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O", "cid": 1869, "name": "Compound_1869", "mw": 281.27 }, { "smiles": "CCCCCCNC1=NC=NC2=C1NC=N2", "cid": 1870, "name": "Compound_1870", "mw": 219.29 }, { "smiles": "C1=CC2=C(C=CC(=O)O2)C=C1N=O", "cid": 1871, "name": "Compound_1871", "mw": 175.14 }, { "smiles": "CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)CC=C", "cid": 1872, "name": "Compound_1872", "mw": 349.48 }, { "smiles": "CC(=O)NC1C(C(C(OC1OCC(C(C(C(C=O)O)O)O)O)CO)O)O", "cid": 1873, "name": "Compound_1873", "mw": 383.35 }, { "smiles": "C1=NC2=C(C(=N1)OP(=O)(O)O)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O", "cid": 1874, "name": "Compound_1874", "mw": 428.19 }, { "smiles": "CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)O)O", "cid": 1875, "name": "Compound_1875", "mw": 474.55 }, { "smiles": "CC1(CCCC2(C1C(CC3(C2C(=O)CC(O3)(C)C=C)C)O)C)C", "cid": 1876, "name": "Compound_1876", "mw": 320.47 }, { "smiles": "CCCCCCCCCCCC=CC(C)(C)C=CCCCC(=O)O", "cid": 1877, "name": "Compound_1877", "mw": 336.56 }, { "smiles": "CCCC1=CC(=O)OC2=C1C3=C(CCC(O3)(C)C)C4=C2C(=O)C(C(O4)C)C", "cid": 1878, "name": "Compound_1878", "mw": 370.45 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O", "cid": 1880, "name": "Compound_1880", "mw": 254.24 }, { "smiles": "CCC(CC)N1C=CC2=C1C=CC3=C2C(=NC(=N3)N)N", "cid": 1881, "name": "Compound_1881", "mw": 269.35 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl", "cid": 1882, "name": "Compound_1882", "mw": 242.67 }, { "smiles": "CC1=C(N2C(C(C2=O)N)SC1)C(=O)O", "cid": 1883, "name": "Compound_1883", "mw": 214.25 }, { "smiles": "C1=CC2=C(C=C1Cl)NC(=CC2=O)C(=O)O", "cid": 1884, "name": "Compound_1884", "mw": 223.61 }, { "smiles": "CC1(C2CC(C3(C(C2(C=CC1=O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)O)C", "cid": 1885, "name": "Compound_1885", "mw": 440.54 }, { "smiles": "CC1(C2CC(=O)C3(C(C2(C=CC1=O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C", "cid": 1886, "name": "Compound_1886", "mw": 438.52 }, { "smiles": "CC1(CCCC2(C1C(C(C3(C2C(=O)CC(O3)(C)C=C)C)O)O)C)C", "cid": 1887, "name": "Compound_1887", "mw": 336.47 }, { "smiles": "CC1(CCCC2(C1C(C(C3(C2(C(=O)CC(O3)(C)C=C)O)C)O)O)C)C", "cid": 1888, "name": "Compound_1888", "mw": 352.47 }, { "smiles": "C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O", "cid": 1889, "name": "Compound_1889", "mw": 256.26 }, { "smiles": "C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=CC=C3", "cid": 1890, "name": "Compound_1890", "mw": 240.26 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO", "cid": 1892, "name": "Compound_1892", "mw": 224.22 }, { "smiles": "C1=CC2=C(C(=C1)[N+](=O)[O-])NN=C2", "cid": 1893, "name": "Compound_1893", "mw": 163.14 }, { "smiles": "C1=CC2=CN(N=C2C(=C1)[N+](=O)[O-])C(=N)N", "cid": 1894, "name": "Compound_1894", "mw": 205.18 }, { "smiles": 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1904, "name": "Compound_1904", "mw": 471.82 }, { "smiles": "C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)(O1)[O-].[Na+]", "cid": 1905, "name": "Compound_1905", "mw": 493.8 }, { "smiles": "C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3NCCCCCCN)N)O)OP(=O)(O1)O", "cid": 1906, "name": "Compound_1906", "mw": 443.4 }, { "smiles": "C1=NC(=C2C(=N1)N(C(=N2)NCCCCCCN)C3C(C(C(O3)COP(=O)(O)O)O)O)N", "cid": 1907, "name": "Compound_1907", "mw": 461.42 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O", "cid": 1908, "name": "Compound_1908", "mw": 336.33 }, { "smiles": "C1C2C(C(C(O2)NC3=C4C(=NC=N3)N(C5C(C(C(O5)COP(=O)(O1)OP(=O)(O)O)O)O)C(=N4)N)O)O", "cid": 1909, "name": "Compound_1909", "mw": 556.32 }, { "smiles": "C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O", "cid": 1913, "name": "Compound_1913", "mw": 408.11 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)NBr", "cid": 1914, "name": "Compound_1914", "mw": 506.1 }, { "smiles": 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}, { "smiles": "CCCCCC=CCC1C(O1)CCCCCCCC(=O)O", "cid": 1929, "name": "Compound_1929", "mw": 296.45 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)N", "cid": 1930, "name": "Compound_1930", "mw": 281.48 }, { "smiles": "CCCCCC#CCC#CCCCCCCCC(=O)O", "cid": 1931, "name": "Compound_1931", "mw": 276.42 }, { "smiles": "C1CCOC(C1)N2C=NC3=C(N=CN=C32)N", "cid": 1932, "name": "Compound_1932", "mw": 219.25 }, { "smiles": "C1CCC2=NC3=CC=CC=C3C(=C2C1)NCC4=CC=CC=C4", "cid": 1933, "name": "Compound_1933", "mw": 288.39 }, { "smiles": "CC1=CC(=CC(=C1C=CC(=CC=CC(C)CC(=O)O)C)C)O", "cid": 1934, "name": "Compound_1934", "mw": 300.4 }, { "smiles": "C1CCC2=NC3=CC=CC=C3C(=C2C1)N", "cid": 1935, "name": "Compound_1935", "mw": 198.27 }, { "smiles": "CC(=O)NC1C(C=C(OC1C(C(CN)O)O)C(=O)O)O", "cid": 1936, "name": "Compound_1936", "mw": 290.27 }, { "smiles": "CN(C)CCNC(=O)C1=C2C(=CC=C1)N=C3C=CC=C(C3=N2)Br", "cid": 1937, "name": "Compound_1937", "mw": 373.25 }, { "smiles": "CC(=O)NC1C(CC(OC1C(C(CN)O)O)(C(=O)O)OC)O", "cid": 1939, "name": "Compound_1939", "mw": 322.31 }, { "smiles": "CC(=O)OC1C(C2C(CCC(C2(C3C1(OC(CC3=O)(C)C=C)C)C)O)(C)C)O", "cid": 1940, "name": "Compound_1940", "mw": 394.51 }, { "smiles": "COC1=C(C=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O", "cid": 1941, "name": "Compound_1941", "mw": 357.27 }, { "smiles": "CC(CN1C=NC2=C(N=CN=C21)N)O", "cid": 1942, "name": "Compound_1942", "mw": 193.21 }, { "smiles": "CC(=CCCC(=CCCC(=CCONC(=O)CP(=O)(O)O)C)C)C", "cid": 1943, "name": "Compound_1943", "mw": 359.4 }, { "smiles": "CC1=CC=CC=C1CC(=O)NC2=CC(=C(C(=C2)C)S(=O)(=O)NCC(=O)O)C", "cid": 1944, "name": "Compound_1944", "mw": 390.46 }, { "smiles": "CN(C)CCCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)OCCCN(C)C", "cid": 1946, "name": "Compound_1946", "mw": 588.76 }, { "smiles": "CC1=NC=C(C(=C1O)CNC(CO)C(=O)O)COP(=O)(O)O", "cid": 1947, "name": "Compound_1947", "mw": 336.24 }, { "smiles": "C1CN(CCC1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)NCC(=O)O", "cid": 1948, "name": "Compound_1948", "mw": 374.46 }, { "smiles": "CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C", "cid": 1949, "name": "Compound_1949", "mw": 448.38 }, { "smiles": "C1=CC=C(C=C1)COC(=O)NCP(=O)(O)O", "cid": 1950, "name": "Compound_1950", "mw": 245.17 }, { "smiles": "CNC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)C(C(F)(F)F)(F)F", "cid": 1951, "name": "Compound_1951", "mw": 564.56 }, { "smiles": "C[Se]CC(=O)O", "cid": 1953, "name": "Compound_1953", "mw": 153.04 }, { "smiles": "C[Te]CC(=O)O", "cid": 1955, "name": "Compound_1955", "mw": 201.68 }, { "smiles": "C1=CC=C(C=C1)COC(=O)NC(C2=CC=C(C=C2)C(=N)N)P(=O)(O)O", "cid": 1956, "name": "Compound_1956", "mw": 363.31 }, { "smiles": "C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NCCNC3=CC=NC=C3", "cid": 1957, "name": "Compound_1957", "mw": 381.48 }, { "smiles": "C1C(C(C(C1N2C=C(C3=C(N=CN=C32)N)I)O)O)N", "cid": 1958, "name": "Compound_1958", "mw": 375.17 }, { "smiles": "CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC", "cid": 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"CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NCC6=CC=C(C=C6)CNC7CC(OC(C7O)C)OC8CC(CC9=C8C(=C1C(=C9O)C(=O)C2=C(C1=O)C(=CC=C2)OC)O)(C(=O)C)O)O", "cid": 2394, "name": "Compound_2394", "mw": 1157.19 }, { "smiles": "CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C(C)C)S)C", "cid": 2395, "name": "Compound_2395", "mw": 352.46 }, { "smiles": "CN(C)CCCN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54", "cid": 2396, "name": "Compound_2396", "mw": 412.49 }, { "smiles": "CN1CCCC1CCN2C=C(C3=CC=CC=C32)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65", "cid": 2397, "name": "Compound_2397", "mw": 438.53 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCN", "cid": 2398, "name": "Compound_2398", "mw": 384.44 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54", "cid": 2399, "name": "Compound_2399", "mw": 327.34 }, { "smiles": "CN1C(=O)C(=C(C1=O)C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54", "cid": 2400, "name": "Compound_2400", "mw": 341.37 }, { "smiles": "C1CCNC(C1)CCN2C=C(C3=CC=CC=C32)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65", "cid": 2401, "name": "Compound_2401", "mw": 438.53 }, { "smiles": "C1CN(CCN1)CCCN2C=C(C3=CC=CC=C32)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65", "cid": 2402, "name": "Compound_2402", "mw": 453.55 }, { "smiles": "CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCN", "cid": 2403, "name": "Compound_2403", "mw": 398.47 }, { "smiles": "CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=C5CC(CCN5C6=CC=CC=C64)CN", "cid": 2404, "name": "Compound_2404", "mw": 424.5 }, { "smiles": "CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O", "cid": 2405, "name": "Compound_2405", "mw": 325.45 }, { "smiles": "C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl", "cid": 2406, "name": "Compound_2406", "mw": 356.06 }, { "smiles": "C1CN(C2=NC3=C(C=C(C=C3)Cl)C(=O)C21O)C4=CC=CC=C4", "cid": 2408, "name": "Compound_2408", "mw": 312.76 }, { "smiles": "CC=C(C)C=C1CN=C2C(C1=O)(CCN2C3=CC=CC=C3)O", "cid": 2409, "name": "Compound_2409", "mw": 296.37 }, { "smiles": "CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)O)O", "cid": 2410, "name": "Compound_2410", "mw": 1313.35 }, { "smiles": "CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCCN=C(N)N)O", "cid": 2412, "name": "Compound_2412", "mw": 1425.53 }, { "smiles": "CC1=CC(=CC=C1)C23C4=CC=CC=C4C(=O)N2CCS3", "cid": 2413, "name": "Compound_2413", "mw": 281.38 }, { "smiles": "COC(=O)C1CSC2(N1C(=O)C3=CC=CC=C32)C4=CC=CC=C4", "cid": 2414, "name": "Compound_2414", "mw": 325.39 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N4CCOCC4", "cid": 2415, "name": "Compound_2415", "mw": 426.9 }, { "smiles": "C1CC(N(C1)C(=O)C(CO)NS(=O)(=O)C2=CC3=CC=CC=C3C=C2)CNC(=O)CCCN=C(N)N", "cid": 2416, "name": "Compound_2416", "mw": 504.61 }, { "smiles": "C1CC(CN(C1)C(=N)N)C(=O)NCC2CCCN2C(=O)C(CO)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3", "cid": 2417, "name": "Compound_2417", "mw": 530.65 }, { "smiles": "CC1(CCC(C2=C1C=CC(=C2)C(C(=O)NC3=C(C=C(C=C3)C(=O)O)F)O)(C)C)C", "cid": 2418, "name": "Compound_2418", "mw": 399.46 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)CC4(CCCC4)CC3=O", "cid": 2419, "name": "Compound_2419", "mw": 385.51 }, { "smiles": "CC(C1=CC=C(C=C1)C(C)N=O)N=O", "cid": 2420, "name": "Compound_2420", "mw": 192.22 }, { "smiles": "COC(=O)CN(C1=CC=C(C=C1)N(CC(=O)OC)N=O)N=O", "cid": 2421, "name": "Compound_2421", "mw": 310.27 }, { "smiles": "CC(C)N1C=NC2=C(N=C(N=C21)NCCCO)NCC3=CC=CC=C3", "cid": 2422, "name": "Compound_2422", "mw": 340.43 }, { "smiles": "CC(CC=CCCC=CC=CCC(C(=CC=C(C)C(=O)O)C)OC)C=CC(=CC(=O)O)CC(=O)O", "cid": 2423, "name": "Compound_2423", "mw": 486.61 }, { "smiles": "CC1=CC2=C(C=CC=C2N1)CCC(CNC(C)(C)C)OC(=O)C3=CC=CC=C3", "cid": 2424, "name": "Compound_2424", "mw": 378.52 }, { "smiles": "B(C(CCC(Br)Br)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)CCCC=O)(O)O", "cid": 2425, "name": "Compound_2425", "mw": 617.14 }, { "smiles": "C1=CC(=CC(=C1)Br)NC2=NC=NC3=CC(=C(C=C32)N)N", "cid": 2426, "name": "Compound_2426", "mw": 330.19 }, { "smiles": "CN1C=NC2=C1C=C3C(=C2)C(=NC=N3)NC4=CC(=CC=C4)Br", "cid": 2427, "name": "Compound_2427", "mw": 354.21 }, { "smiles": "C1=CC(=CC(=C1)Br)NC2=NC=NC3=CC4=C(C=C32)NC=N4", "cid": 2428, "name": "Compound_2428", "mw": 340.18 }, { "smiles": "CC1(N=C(N=C(N1OCCCOC2=CC=C(C=C2)Br)N)N)C", "cid": 2429, "name": "Compound_2429", "mw": 370.25 }, { "smiles": "CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O", "cid": 2430, "name": "Compound_2430", "mw": 280.36 }, { "smiles": "CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC=CC9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=C)C=O)O)C)C)(OC6(CC5)C)C", "cid": 2432, "name": "Compound_2432", "mw": 895.1 }, { "smiles": "CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC=CC9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=C)CO)O)C)C)(OC6(CC5)C)C", "cid": 2433, "name": "Compound_2433", "mw": 897.11 }, { "smiles": "CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC9C(O9)C1C(O8)CC2C(O1)CC1C(O2)(C(CC(O1)CC(=C)C)O)C)C)(OC6(CC5)C)C", "cid": 2434, "name": "Compound_2434", "mw": 897.11 }, { "smiles": "C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br", "cid": 2435, "name": "Compound_2435", "mw": 292.14 }, { "smiles": "CC(CC1=CC=C(C=C1)OCC(=O)[O-])NCC(C2=CC(=CC=C2)Cl)O.[Na+]", "cid": 2436, "name": "Compound_2436", "mw": 385.82 }, { "smiles": "CC(CC1=CC=C(C=C1)OCC(=O)O)NCC(C2=CC(=CC=C2)Cl)O", "cid": 2437, "name": "Compound_2437", "mw": 363.84 }, { "smiles": "CN1CCC(CC1)C2=CNC3=C2C=C(C=C3)O", "cid": 2438, "name": "Compound_2438", "mw": 230.31 }, { "smiles": "COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OCCCC(CCC(=O)O)C(=O)O)Br", "cid": 2440, "name": "Compound_2440", "mw": 497.35 }, { "smiles": "C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3", "cid": 2441, "name": "Compound_2441", "mw": 316.16 }, { "smiles": "CN(CC1=C(C(=CC(=C1)Br)Br)N)C2CCCCC2", "cid": 2442, "name": "Compound_2442", "mw": 376.14 }, { "smiles": "CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O", "cid": 2443, "name": "Compound_2443", "mw": 654.61 }, { "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br", "cid": 2444, "name": "Compound_2444", "mw": 334.26 }, { "smiles": "C1CC(=CBr)OC(=O)C1C2=CC=CC3=CC=CC=C32", "cid": 2445, "name": "Compound_2445", "mw": 317.18 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Br", "cid": 2446, "name": "Compound_2446", "mw": 344.25 }, { "smiles": "CC(C)C(C(=O)NC(=O)N)Br", "cid": 2447, "name": "Compound_2447", "mw": 223.07 }, { "smiles": "C1CN(CCC1(C2=CC=C(C=C2)Br)O)CCCC(=O)C3=CC=C(C=C3)F", "cid": 2448, "name": "Compound_2448", "mw": 420.32 }, { "smiles": "CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C", "cid": 2449, "name": "Compound_2449", "mw": 354.45 }, { "smiles": "C(C(CO)([N+](=O)[O-])Br)O", "cid": 2450, "name": "Compound_2450", "mw": 199.99 }, { "smiles": "CC1=NN=C2N1C3=C(C=C(S3)Br)C(=NC2)C4=CC=CC=C4Cl", "cid": 2451, "name": "Compound_2451", "mw": 393.7 }, { "smiles": "CCC12CCCN3C1C4=C(CC3)C5=C(N4C(C2)(C(=O)OC)O)C=C(C=C5)Br", "cid": 2452, "name": "Compound_2452", "mw": 433.35 }, { "smiles": "C1=CC2=C(C(=C(C=C2Br)Br)O)N=C1", "cid": 2453, "name": "Compound_2453", "mw": 302.95 }, { "smiles": "CC(C)OC1=CC=CC=C1OC2=NC=C(C=C2)NC=C(C(=O)OC)NC(=O)C3=CC=CC=C3", "cid": 2454, "name": "Compound_2454", "mw": 447.49 }, { "smiles": "CC1=C(SN=N1)C(=O)NC2=CC=C(C=C2)N3C(=CC(=N3)C(F)(F)F)C(F)(F)F", "cid": 2455, "name": "Compound_2455", "mw": 421.33 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2", "cid": 2456, "name": "Compound_2456", "mw": 247.32 }, { "smiles": "C1CN=C(N1)C2=NC3=CC=CC=C3C=C2", "cid": 2457, "name": "Compound_2457", "mw": 197.24 }, { "smiles": "CC(=CCCC1(C(=O)C2=CC=CC=C2NC1=O)C(C)(C)C=C)C", "cid": 2458, "name": "Compound_2458", "mw": 311.43 }, { "smiles": "CC(C)(C(=O)NC(CS)C(=O)O)S", "cid": 2459, "name": "Compound_2459", "mw": 223.32 }, { "smiles": "CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)C3C(C4C(O3)COP(=O)(O4)O)OC(=O)CCC", "cid": 2460, "name": "Compound_2460", "mw": 469.39 }, { "smiles": "CCCCC1C(=O)NC(=O)N(C1=O)C2CCCCC2", "cid": 2461, "name": "Compound_2461", "mw": 266.34 }, { "smiles": "CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C", "cid": 2462, "name": "Compound_2462", "mw": 430.54 }, { "smiles": "CC(=CC(=NNC1=NN=CC2=CC=CC=C21)C)C", "cid": 2463, "name": "Compound_2463", "mw": 240.31 }, { "smiles": "CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O", "cid": 2464, "name": "Compound_2464", "mw": 386.53 }, { "smiles": "CC(C)(C)NCC(COC1=CC=CC=C1OCC2CCCO2)O", "cid": 2465, "name": "Compound_2465", "mw": 323.43 }, { "smiles": "CCCCOC1=CC=C(C=C1)CC(=O)NO", "cid": 2466, "name": "Compound_2466", "mw": 223.27 }, { "smiles": "COC1=CC(=C(C(=C1)OC)C(=O)CCCN2CCCC2)OC", "cid": 2467, "name": "Compound_2467", "mw": 307.39 }, { "smiles": "CCCCN=C(N)N=C(N)N", "cid": 2468, "name": "Compound_2468", "mw": 157.22 }, { "smiles": "CC(=O)NC1C(C(C(OC1OC2CC(NC2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O", "cid": 2470, "name": "Compound_2470", "mw": 551.55 }, { "smiles": "CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2", "cid": 2471, "name": "Compound_2471", "mw": 364.42 }, { "smiles": "CCCC(=O)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC", "cid": 2472, "name": "Compound_2472", "mw": 373.46 }, { "smiles": "CC(C)(C)NCC(COC1=CC=CC=C1C#N)O", "cid": 2473, "name": "Compound_2473", "mw": 248.33 }, { "smiles": "CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C", "cid": 2474, "name": "Compound_2474", "mw": 288.44 }, { "smiles": "CC1=CC(=C(C=C1)Cl)OCC(CNC(C)(C)C)O", "cid": 2475, "name": "Compound_2475", "mw": 271.79 }, { "smiles": "CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O", "cid": 2476, "name": "Compound_2476", "mw": 467.65 }, { "smiles": "C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4", "cid": 2477, "name": "Compound_2477", "mw": 385.51 }, { "smiles": "CS(=O)(=O)OCCCCOS(=O)(=O)C", "cid": 2478, "name": "Compound_2478", "mw": 246.31 }, { "smiles": "CCC(C)C1(C(=O)NC(=O)NC1=O)CC", "cid": 2479, "name": "Compound_2479", "mw": 212.25 }, { "smiles": "CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)N", "cid": 2480, "name": "Compound_2480", "mw": 306.45 }, { "smiles": "CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C", "cid": 2481, "name": "Compound_2481", "mw": 224.26 }, { "smiles": "CCCCOC(=O)C1=CC=C(C=C1)N", "cid": 2482, "name": "Compound_2482", "mw": 193.25 }, { "smiles": "C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O", "cid": 2483, "name": "Compound_2483", "mw": 272.26 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32", "cid": 2484, "name": "Compound_2484", "mw": 317.48 }, { "smiles": "C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CN)O)O)N)N", "cid": 2485, "name": "Compound_2485", "mw": 555.58 }, { "smiles": 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"smiles": "CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O", "cid": 2612, "name": "Compound_2612", "mw": 396.45 }, { "smiles": "CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)O)SC2)C(=O)O", "cid": 2614, "name": "Compound_2614", "mw": 462.51 }, { "smiles": "CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)OC=O)SC2)C(=O)O", "cid": 2615, "name": "Compound_2615", "mw": 490.52 }, { "smiles": "CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O", "cid": 2616, "name": "Compound_2616", "mw": 423.47 }, { "smiles": "CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O", "cid": 2618, "name": "Compound_2618", "mw": 454.52 }, { "smiles": "CCN1CCN(C(=O)C1=O)C(=O)NC(C(C)O)C(=O)NC2(C3N(C2=O)C(=C(CS3)CSC4=NN=NN4C)C(=O)O)OC", "cid": 2619, "name": "Compound_2619", "mw": 627.66 }, { "smiles": "CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=COC(=N4)N)SC2)OC(=O)COC(=O)C(C)(C)C", "cid": 2621, "name": "Compound_2621", "mw": 604.67 }, { "smiles": "C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-]", "cid": 2622, "name": "Compound_2622", "mw": 480.57 }, { "smiles": "CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O", "cid": 2624, "name": "Compound_2624", "mw": 511.57 }, { "smiles": "CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O", "cid": 2626, "name": "Compound_2626", "mw": 471.55 }, { "smiles": "CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC(C(=O)O)N)OC)SC2)C(=O)O", "cid": 2627, "name": "Compound_2627", "mw": 519.59 }, { "smiles": "CC1=C(SC(=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O)CC(=O)O", "cid": 2628, "name": "Compound_2628", "mw": 584.68 }, { "smiles": "CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O", "cid": 2630, "name": "Compound_2630", "mw": 645.68 }, { "smiles": "CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O", "cid": 2632, "name": "Compound_2632", "mw": 455.47 }, { "smiles": 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"CC(OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CSC(=N3)N)COC)OC(=O)OC(C)(C)C", "cid": 2644, "name": "Compound_2644", "mw": 571.63 }, { "smiles": "CC(C)OC(=O)OC(C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CSC(=N3)N)COC", "cid": 2645, "name": "Compound_2645", "mw": 557.61 }, { "smiles": "CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O", "cid": 2646, "name": "Compound_2646", "mw": 389.43 }, { "smiles": "COC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O", "cid": 2647, "name": "Compound_2647", "mw": 365.41 }, { "smiles": "CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]", "cid": 2650, "name": "Compound_2650", "mw": 546.59 }, { "smiles": "CC1=NN(N=N1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C", "cid": 2652, "name": "Compound_2652", "mw": 593.65 }, { "smiles": "C1C(=C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4", "cid": 2653, "name": "Compound_2653", "mw": 440.49 }, { "smiles": "C1C=C(N2C(S1)C(C2=O)NC(=O)C(=CCC(=O)O)C3=CSC(=N3)N)C(=O)O", "cid": 2654, "name": "Compound_2654", "mw": 410.43 }, { "smiles": "CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O", "cid": 2655, "name": "Compound_2655", "mw": 383.41 }, { "smiles": "CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O", "cid": 2657, "name": "Compound_2657", "mw": 554.59 }, { "smiles": "CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O", "cid": 2659, "name": "Compound_2659", "mw": 424.39 }, { "smiles": "CC(OC(=O)C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=COC=C3)COC(=O)N", "cid": 2660, "name": "Compound_2660", "mw": 510.48 }, { "smiles": "CC12CCC(CC1C3(CCC4(C(=CC=C5C4=CC(=O)C(=C5)O)C3(CC2)C)C)C)(C)C(=O)O", "cid": 2661, "name": "Compound_2661", "mw": 436.59 }, { "smiles": "CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F", "cid": 2662, "name": "Compound_2662", "mw": 381.38 }, { "smiles": "CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C", "cid": 2663, "name": 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453.46 }, { "smiles": "CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)C=CC(CC(CC(=O)O)O)O", "cid": 2676, "name": "Compound_2676", "mw": 459.56 }, { "smiles": "CC=CCC=CCCC(=O)C(CC(=O)N)O", "cid": 2677, "name": "Compound_2677", "mw": 225.29 }, { "smiles": "C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl", "cid": 2678, "name": "Compound_2678", "mw": 388.9 }, { "smiles": "CCOC(=O)OCCC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)SC(=O)OCC", "cid": 2679, "name": "Compound_2679", "mw": 426.5 }, { "smiles": "C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O", "cid": 2680, "name": "Compound_2680", "mw": 305.37 }, { "smiles": "CCCCCCCCCCCCCCCCO", "cid": 2682, "name": "Compound_2682", "mw": 242.45 }, { "smiles": "CC1OC2(CN3CCC2CC3)CS1", "cid": 2684, "name": "Compound_2684", "mw": 199.32 }, { "smiles": "CN1C=C(N=C1C2=CC=C(C=C2)OCC(CNCCOC3=CC(=C(C=C3)O)C(=O)N)O)C(F)(F)F", "cid": 2685, "name": "Compound_2685", "mw": 494.47 }, { "smiles": "CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)C)O)NC(=O)C", "cid": 2686, "name": "Compound_2686", "mw": 573.78 }, { "smiles": "CC(C)(C)NCC(COC1=CC=CC2=C1NC(=O)N2)O", "cid": 2687, "name": "Compound_2687", "mw": 279.34 }, { "smiles": "C1C(=O)NC2=C(C=C(C=C2)Cl)C(S1)C3=CC=CC=C3Cl", "cid": 2688, "name": "Compound_2688", "mw": 324.23 }, { "smiles": "CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4", "cid": 2689, "name": "Compound_2689", "mw": 334.35 }, { "smiles": "C1=COC(=C1)C2=NN3C(=N2)C4=C(C=CC(=C4)Cl)N=C3N", "cid": 2690, "name": "Compound_2690", "mw": 285.69 }, { "smiles": "CCNC(=O)C1C(C(C(O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC(=O)O)N)O)O", "cid": 2691, "name": "Compound_2691", "mw": 499.53 }, { "smiles": "C1CCC(CC1)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O", "cid": 2692, "name": "Compound_2692", "mw": 349.39 }, { "smiles": "CN1C(=O)C2(N(C(=O)C1(SS2)CC3=CN(C4=CC=CC=C43)C56CC78C(=O)N(C(C(=O)N7C5NC9=CC=CC=C69)(SS8)CO)C)C)CO", "cid": 2693, "name": "Compound_2693", "mw": 710.89 }, { "smiles": "CC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CCCCCC(=O)NO", "cid": 2694, "name": "Compound_2694", "mw": 529.64 }, { "smiles": "CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=C(C=C3)OC)CCCCCC(=O)NO", "cid": 2695, "name": "Compound_2695", "mw": 573.69 }, { "smiles": "CC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CCCCNC(=O)C", "cid": 2696, "name": "Compound_2696", "mw": 513.64 }, { "smiles": "CC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CCCCCC(=O)O", "cid": 2697, "name": "Compound_2697", "mw": 514.62 }, { "smiles": "CC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CCCCCCC(=O)NO", "cid": 2698, "name": "Compound_2698", "mw": 543.67 }, { "smiles": "CC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CCCCC(=O)NO", "cid": 2699, "name": "Compound_2699", "mw": 515.61 }, { "smiles": "CCOC(=O)CCCCCCCCCCCCC1CCC=C1", "cid": 2700, "name": "Compound_2700", "mw": 308.51 }, { "smiles": "COC1=C(C2=CC(=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)N)OC", "cid": 2702, "name": "Compound_2702", "mw": 347.37 }, { "smiles": "C1C(NC(CC1=O)C(=O)O)C(=O)O", "cid": 2704, "name": "Compound_2704", "mw": 187.15 }, { "smiles": "CC(CCC(=O)O)C1CCCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C", "cid": 2705, "name": "Compound_2705", "mw": 406.61 }, { "smiles": "CC1(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CCCCCC(=O)C3CO3)CC4=CC=CC=C4)C", "cid": 2706, "name": "Compound_2706", "mw": 526.63 }, { "smiles": "C(C(Cl)(Cl)Cl)(O)O", "cid": 2707, "name": "Compound_2707", "mw": 165.4 }, { "smiles": "C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl", "cid": 2708, "name": "Compound_2708", "mw": 304.22 }, { "smiles": "C1=CC(=CC=C1C(C(COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]", "cid": 2709, "name": "Compound_2709", "mw": 423.21 }, { "smiles": "CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl", "cid": 2710, "name": "Compound_2710", "mw": 300.83 }, { "smiles": "C1C2C(C(C1Cl)Cl)C3(C(C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 2711, "name": "Compound_2711", "mw": 411.8 }, { "smiles": "CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O", "cid": 2712, "name": "Compound_2712", "mw": 299.76 }, { "smiles": "C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl", "cid": 2713, "name": "Compound_2713", "mw": 505.46 }, { "smiles": "CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C", "cid": 2714, "name": "Compound_2714", "mw": 404.93 }, { "smiles": "COC(CNC(=O)N)C[Hg]Cl", "cid": 2716, "name": "Compound_2716", "mw": 367.2 }, { "smiles": "CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl", "cid": 2717, "name": "Compound_2717", "mw": 273.74 }, { "smiles": "CC(=O)OC1=C2C(=C(C=C1)Cl)C=CC=N2", "cid": 2718, "name": "Compound_2718", "mw": 221.64 }, { "smiles": "CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl", "cid": 2719, "name": "Compound_2719", "mw": 319.88 }, { "smiles": "C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2", "cid": 2720, "name": "Compound_2720", "mw": 295.73 }, { "smiles": "COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC(=CC=C3)OC", "cid": 2721, "name": "Compound_2721", "mw": 380.87 }, { "smiles": "C1=CC2=C(C(=C(C=C2Cl)Cl)O)N=C1", "cid": 2722, "name": "Compound_2722", "mw": 214.05 }, { "smiles": "CC1=CC(=CC(=C1Cl)C)O", "cid": 2723, "name": "Compound_2723", "mw": 156.61 }, { "smiles": "C1=CC(=CC=C1OCC(COC(=O)N)O)Cl", "cid": 2724, "name": "Compound_2724", "mw": 245.66 }, { "smiles": "CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2", "cid": 2725, "name": "Compound_2725", "mw": 274.8 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl", "cid": 2726, "name": "Compound_2726", "mw": 318.87 }, { "smiles": "CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl", "cid": 2727, "name": "Compound_2727", "mw": 276.75 }, { "smiles": "CC(C)OC(=O)NC1=CC(=CC=C1)Cl", "cid": 2728, "name": "Compound_2728", "mw": 213.66 }, { "smiles": "CN(C)CCC=C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl", "cid": 2729, "name": "Compound_2729", "mw": 315.87 }, { "smiles": "CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "cid": 2730, "name": "Compound_2730", "mw": 350.59 }, { "smiles": "C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O", "cid": 2732, "name": "Compound_2732", "mw": 338.77 }, { "smiles": "C1=CC2=C(C=C1Cl)NC(=O)O2", "cid": 2733, "name": "Compound_2733", "mw": 169.57 }, { "smiles": "C1=C2C(=CC(=C1Cl)O)OC(=O)N2", "cid": 2734, "name": "Compound_2734", "mw": 185.57 }, { "smiles": "CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C", "cid": 2735, "name": "Compound_2735", "mw": 384.65 }, { "smiles": "CCCCCCCCCCCCCCCCC1(C=CC(OO1)CC(=O)OC)OC", "cid": 2736, "name": "Compound_2736", "mw": 412.61 }, { "smiles": "CC1CC2CC=CC=CCCC=CC=CC(=O)NC(C(=O)OC(C(C(CC=C(C(C(C=C(C(C(C(CC(C1)O2)O)C)O)C)C)O)C)OC(=O)CC(C(=O)O)O)C)C(C(C)O)NC(=O)C(C)C(CCC(C)C(C(=CC(C)C(C(C(C(C)C)O)NC(=O)C=CC(C)(C)C(=O)C(C)C(C(C)(C)C(=O)OC)O)O)C)O)O)C(C(=O)O)O", "cid": 2737, "name": "Compound_2737", "mw": 1588.97 }, { "smiles": "CC1CC2CC=CC=CCCC=CC=CC(=O)NC(C(=O)OC(C(C(CC=C(C(C(C=C(C(C(C(CC(C1)O2)O)C)O)C)C)O)C)O)C)C(C(C)O)NC(=O)C(C)C(CCC(C)C(C(=CC(C)C(C(C(C(C)C)O)NC(=O)C=CC(C)(C)C(=O)C(C)C(C(C)(C)C(=O)OC)O)O)C)O)O)C(C(=O)O)O", "cid": 2738, "name": "Compound_2738", "mw": 1472.9 }, { "smiles": "CC1CC2CC=CC=CCCC=CC=CC(=O)NC(C(=O)OC(C(C(CC=C(C(C(C=C(C(C(C(CC(C1)O2)O)C)O)C)C)O)C)OC(=O)CC(C(=O)O)O)C)C(C(C)O)NC(=O)C(C)C(CCC(C)C(C(=CC(C)C(C(CC(C)C)NC(=O)C=CC(C)(C)C(=O)C(C)C(C(C)C)O)O)C)O)O)C(C(=O)O)O", "cid": 2739, "name": "Compound_2739", "mw": 1514.94 }, { "smiles": "CC1CC2CC=CC=CCCC=CC=CC(=O)NC(C(=O)OC(C(C(C(C(CC=C(C(C(C=C(C(C(C(CC(C1)O2)O)C)O)C)C)O)C)OC(=O)CC(C(=O)O)O)C)O)NC(=O)C(C)C(CCC(C)C(C(=CC(C)C(C(C(C(C)C)O)NC(=O)C=CC(C)(C)C(=O)C(C)C(C(C)(C)C(=O)OC)O)O)C)O)O)C)C(C(=O)O)O", "cid": 2740, "name": "Compound_2740", "mw": 1588.97 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C=C(O2)C(=O)O", "cid": 2741, "name": "Compound_2741", "mw": 190.15 }, { "smiles": "CC1C(C(COC1C2COC(C(C2O)C)OC3C(CC4=C(C3=O)C(=C5C(=C4)C=C(C(=C5O)C)OC6CC(C(C(O6)C)OC(=O)C)OC7CC(C(C(O7)C)OC)O)O)C(C(=O)C(C(C)O)O)OC)OC8CC(C(C(O8)C)OC(=O)C)(C)O)O", "cid": 2742, "name": "Compound_2742", "mw": 1167.26 }, { "smiles": "CC(=CC1C(C1(C)C)C(=O)O)C", "cid": 2743, "name": "Compound_2743", "mw": 168.24 }, { "smiles": "CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(CC3=CC=CC=C3)C(=O)O", "cid": 2745, "name": "Compound_2745", "mw": 623.71 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2N", "cid": 2746, "name": "Compound_2746", "mw": 269.3 }, { "smiles": "C1CN=C(N1)C2CC2(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 2747, "name": "Compound_2747", "mw": 262.36 }, { "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)C3(CCCCC3)N)C(=O)O)C", "cid": 2748, "name": "Compound_2748", "mw": 341.43 }, { "smiles": "CC1=CC(=O)N(C(=C1)C2CCCCC2)O", "cid": 2749, "name": "Compound_2749", "mw": 207.27 }, { "smiles": "CC1(CCCCC1)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3", "cid": 2750, "name": "Compound_2750", "mw": 333.45 }, { "smiles": "CCOC(=O)C(CCC1=CC=CC=C1)NC2CCCN3CCCC(N3C2=O)C(=O)O", "cid": 2751, "name": "Compound_2751", "mw": 417.51 }, { "smiles": "CC1=C(C(C(=C(N1)C)C(=O)OCC=CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCOC", "cid": 2752, "name": "Compound_2752", "mw": 492.53 }, { "smiles": "CN(C1CCCCC1)C(=O)CCCOC2=CC3=C(C=C2)NC(=O)C=C3", "cid": 2753, "name": "Compound_2753", "mw": 342.44 }, { "smiles": "C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4", "cid": 2754, "name": "Compound_2754", "mw": 369.47 }, { "smiles": "CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O", "cid": 2755, "name": "Compound_2755", "mw": 219.29 }, { "smiles": "CC1=C(N=CN1)CSCCNC(=NC)NC#N", "cid": 2756, "name": "Compound_2756", "mw": 252.35 }, { "smiles": "C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O", "cid": 2757, "name": "Compound_2757", "mw": 294.4 }, { "smiles": "CC1(C2CCC(O1)(CC2)C)C", "cid": 2758, "name": "Compound_2758", "mw": 154.25 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3", "cid": 2759, "name": "Compound_2759", "mw": 417.51 }, { "smiles": "C1CN(CCN1C=CCC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 2760, "name": "Compound_2760", "mw": 368.52 }, { "smiles": "C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 2761, "name": "Compound_2761", "mw": 368.52 }, { "smiles": "CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3", "cid": 2762, "name": "Compound_2762", "mw": 262.22 }, { "smiles": "CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl", "cid": 2763, "name": "Compound_2763", "mw": 289.16 }, { "smiles": "C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O", "cid": 2764, "name": "Compound_2764", "mw": 331.35 }, { "smiles": "C1CC1C2=CC=CC=C2OCC3=NCCN3", "cid": 2765, "name": "Compound_2765", "mw": 216.28 }, { "smiles": "C(C=CC(=O)O)N", "cid": 2766, "name": "Compound_2766", "mw": 101.1 }, { "smiles": "COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F", "cid": 2769, "name": "Compound_2769", "mw": 465.95 }, { "smiles": "CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F", "cid": 2771, "name": "Compound_2771", "mw": 324.4 }, { "smiles": "CC(=O)NC1C(=O)CCS1", "cid": 2773, "name": "Compound_2773", "mw": 159.21 }, { "smiles": "COC1=CC2=C(C=CC(=O)O2)C(=C1)OC", "cid": 2775, "name": "Compound_2775", "mw": 206.2 }, { "smiles": "CC#CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br", "cid": 2776, "name": "Compound_2776", "mw": 381.23 }, { "smiles": "C1COCCN1CCCCNC(=O)C2=CC3=CC=CC=C3O2", "cid": 2777, "name": "Compound_2777", "mw": 302.37 }, { "smiles": "CC1CC(C(C(O1)OC2CC(C(C(=O)OC(C(C(C(C(=O)C(CC2(C)OC)C)C)O)(C)O)C)C)OC3CC(C(C(O3)C)O)OC)O)N(C)C", "cid": 2778, "name": "Compound_2778", "mw": 705.88 }, { "smiles": "CC1C2C(C(=O)O2)(NC1=O)C(C(C)C)O", "cid": 2779, "name": "Compound_2779", "mw": 213.23 }, { "smiles": "COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)N", "cid": 2780, "name": "Compound_2780", "mw": 373.88 }, { "smiles": "CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCC3CCCN3C", "cid": 2781, "name": "Compound_2781", "mw": 343.9 }, { "smiles": "C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl", "cid": 2782, "name": "Compound_2782", "mw": 325.84 }, { "smiles": "CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O", "cid": 2783, "name": "Compound_2783", "mw": 277.19 }, { "smiles": "CN(C)C(=O)C(CC1=CC=CC=C1)NC(=O)C(=O)CC(=O)NCCC2=CC=CC=N2", "cid": 2785, "name": "Compound_2785", "mw": 410.47 }, { "smiles": "CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl", "cid": 2786, "name": "Compound_2786", "mw": 424.99 }, { "smiles": "CCC(C)(C(=O)O)OC1=CC=C(C=C1)C2(CCCCC2)C3=CC=C(C=C3)OC(C)(CC)C(=O)O", "cid": 2787, "name": "Compound_2787", "mw": 468.59 }, { "smiles": "C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1", "cid": 2788, "name": "Compound_2788", "mw": 305.5 }, { "smiles": "CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", "cid": 2789, "name": "Compound_2789", "mw": 300.75 }, { "smiles": "C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl", "cid": 2790, "name": "Compound_2790", "mw": 308.84 }, { "smiles": "CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CCl", "cid": 2791, "name": "Compound_2791", "mw": 466.98 }, { "smiles": "CCCC(=O)OC1(C(CC2C1(CC(=O)C3(C2CCC4=CC(=O)C=CC43C)F)C)C)C(=O)CCl", "cid": 2792, "name": "Compound_2792", "mw": 478.99 }, { "smiles": "C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=C3C=C(C=C5)Cl)C(=O)N", "cid": 2793, "name": "Compound_2793", "mw": 481.08 }, { "smiles": 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3406, "name": "Compound_3406", "mw": 82.11 }, { "smiles": "CN(CC1=C(C=CC=C1Cl)NC(=O)C2=CC=CC=C2)CC(=O)N3CCOCC3", "cid": 3407, "name": "Compound_3407", "mw": 401.89 }, { "smiles": "CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4=O)C)O", "cid": 3408, "name": "Compound_3408", "mw": 302.41 }, { "smiles": "CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O", "cid": 3410, "name": "Compound_3410", "mw": 344.41 }, { "smiles": "CC(=O)NC(CCCN(C=O)O)C(=O)NC(CO)C(=O)N(CCCC1C(=O)NC(C(=O)N1)CCCN(C=O)O)O", "cid": 3412, "name": "Compound_3412", "mw": 575.58 }, { "smiles": "CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O", "cid": 3413, "name": "Compound_3413", "mw": 410.51 }, { "smiles": "C(=O)(O)P(=O)(O)O", "cid": 3415, "name": "Compound_3415", "mw": 126.0 }, { "smiles": "CCC(=C(CC)C1=CC=C(C=C1)OP(=O)(O)O)C2=CC=C(C=C2)OP(=O)(O)O", "cid": 3416, "name": "Compound_3416", "mw": 428.31 }, { "smiles": "CC1C(O1)P(=O)(O)O", "cid": 3417, "name": "Compound_3417", "mw": 138.06 }, { "smiles": 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463.58 }, { "smiles": "CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC", "cid": 3498, "name": "Compound_3498", "mw": 388.47 }, { "smiles": "CN(C)CCCN1C=C(C2=C1C=CC(=C2)OC)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54", "cid": 3499, "name": "Compound_3499", "mw": 442.52 }, { "smiles": "CN1C2=CC=CC=C2C3=C4C(=C5C6=C(C=CC(=C6)OC)N(C5=C31)CC(CN(C)C)O)C(=O)NC4=O", "cid": 3500, "name": "Compound_3500", "mw": 470.53 }, { "smiles": "CN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6N(C5=C31)CCC#N)CNC4=O", "cid": 3501, "name": "Compound_3501", "mw": 378.44 }, { "smiles": "CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(=O)N)NC(=O)C(COC(C)(C)C)NC(=O)C(C2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6", "cid": 3502, "name": "Compound_3502", "mw": 1255.41 }, { "smiles": "CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O", "cid": 3503, "name": "Compound_3503", "mw": 518.56 }, { "smiles": "CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCC2=CN=CC=C2", "cid": 3504, "name": "Compound_3504", "mw": 360.45 }, { "smiles": "COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl", "cid": 3505, "name": "Compound_3505", "mw": 414.33 }, { "smiles": "CC(=CC(=O)CC(C=O)C1C(CC2(C1(C(CC3C2=CCC4C3(CCC(C4(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C)C)O)C)CO)O)C", "cid": 3506, "name": "Compound_3506", "mw": 736.85 }, { "smiles": "CC1(C(NC(S1)C(C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NC(CC4=CC=CC=C4)C(CC(=O)NCC5=NC6=CC=CC=C6N5)O)C", "cid": 3507, "name": "Compound_3507", "mw": 761.95 }, { "smiles": "C=CCC(C=O)C1CCCC1O", "cid": 3508, "name": "Compound_3508", "mw": 168.24 }, { "smiles": "CCCN(CCC1=CC=CC=C1)C(=O)C2C(C(CC(O2)C(=O)O)N)NC(=O)C", "cid": 3509, "name": "Compound_3509", "mw": 391.47 }, { "smiles": "CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C", "cid": 3510, "name": "Compound_3510", "mw": 312.42 }, { "smiles": "CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)O)C", "cid": 3511, "name": "Compound_3511", "mw": 370.49 }, { "smiles": "CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC", "cid": 3512, "name": "Compound_3512", "mw": 352.77 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C2=C(C(=O)NC2=O)NC3=CC(=C(C=C3)Cl)C(=O)O", "cid": 3513, "name": "Compound_3513", "mw": 387.74 }, { "smiles": "C(CC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(C(=O)O)N", "cid": 3514, "name": "Compound_3514", "mw": 336.33 }, { "smiles": "CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C", "cid": 3515, "name": "Compound_3515", "mw": 198.31 }, { "smiles": "COC1=CC=CC=C1OCC(CO)O", "cid": 3516, "name": "Compound_3516", "mw": 198.22 }, { "smiles": "C1=CC(=C(C(=C1)Cl)C=NN=C(N)N)Cl", "cid": 3517, "name": "Compound_3517", "mw": 231.09 }, { "smiles": "C1CCCN(CCC1)CCN=C(N)N", "cid": 3518, "name": "Compound_3518", "mw": 198.31 }, { "smiles": "C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl", "cid": 3519, "name": "Compound_3519", "mw": 246.1 }, { "smiles": "C(=N)(N)N", "cid": 3520, "name": "Compound_3520", "mw": 59.07 }, { "smiles": "C(CSSCCN=C(N)N)N=C(N)N", "cid": 3521, "name": "Compound_3521", "mw": 236.37 }, { "smiles": "C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N", "cid": 3526, "name": "Compound_3526", "mw": 355.58 }, { "smiles": "CC(=CCCC1(C(CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C1(C2=O)CC=C(C)C)CC=C(C)C)CC=C(C)C)C)C", "cid": 3527, "name": "Compound_3527", "mw": 602.81 }, { "smiles": "CC(=CCCC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC=C(C)CCC=C(C)C)C)C", "cid": 3528, "name": "Compound_3528", "mw": 670.93 }, { "smiles": "CC(=CCCC1(C(CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C1(C2=O)CC=C(C)C)CC(CCC(=C)C)C(=C)C)CC=C(C)C)C)C", "cid": 3529, "name": "Compound_3529", "mw": 670.93 }, { "smiles": "CC(=CCCC1(C(CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C1(C2=O)CC=C(C)C)CC(CC=C(C)C)C(=C)C)CC=C(C)C)C)C", "cid": 3530, "name": "Compound_3530", "mw": 670.93 }, { "smiles": "CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C", "cid": 3531, "name": "Compound_3531", "mw": 602.81 }, { "smiles": "C1CNCC(=C1)C(=O)O", "cid": 3532, "name": "Compound_3532", "mw": 127.14 }, { "smiles": "CC(=NCCSCCC(C(=O)O)N)N", "cid": 3533, "name": "Compound_3533", "mw": 219.31 }, { "smiles": "C1COCCN1C2=CC=C(C=C2)SC3=CC=CC4=C3C(=NC(=N4)N)N", "cid": 3534, "name": "Compound_3534", "mw": 353.45 }, { "smiles": "C1=CC(=CC2C1NC(=O)C2=CC3=CC(=C(C(=C3)Br)O)Br)I", "cid": 3535, "name": "Compound_3535", "mw": 522.96 }, { "smiles": "C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=CC3=C(NC4=C3C5=C(C=C4)N=CS5)O", "cid": 3536, "name": "Compound_3536", "mw": 449.52 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)SC2=CC=CC3=C2C(=NC(=N3)N)N", "cid": 3537, "name": "Compound_3537", "mw": 324.45 }, { "smiles": "CC1=NN=C(C2=CC3=C(C=C2C1)OCO3)C4=CC=C(C=C4)N", "cid": 3538, "name": "Compound_3538", "mw": 293.33 }, { "smiles": "CC1CC2=CC3=C(C=C2C(=NN1)C4=CC=C(C=C4)N)OCO3", "cid": 3539, "name": "Compound_3539", "mw": 295.34 }, { "smiles": "CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2", "cid": 3540, "name": "Compound_3540", "mw": 265.34 }, { "smiles": "C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNCC=CC3=CC=C(C=C3)Br", "cid": 3541, "name": "Compound_3541", "mw": 446.37 }, { "smiles": "CC1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3", "cid": 3542, "name": "Compound_3542", "mw": 291.38 }, { "smiles": "C1CCC(C1)N2C=NC3=C(N=C(N=C32)NC4CCC(CC4)N)NCC5=CC=CC=C5", "cid": 3543, "name": "Compound_3543", "mw": 405.55 }, { "smiles": "C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN", "cid": 3544, "name": "Compound_3544", "mw": 251.31 }, { "smiles": "C1CN(CCN1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3", "cid": 3545, "name": "Compound_3545", "mw": 277.35 }, { "smiles": "C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN=C(N)N", "cid": 3546, "name": "Compound_3546", "mw": 293.35 }, { "smiles": "C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3", "cid": 3547, "name": "Compound_3547", "mw": 291.38 }, { "smiles": "C1CC(CCNC1)SC2=CC=CC3=C2C=CN=C3", "cid": 3548, "name": "Compound_3548", "mw": 258.39 }, { "smiles": "CCOC(=O)C1=C(OC2=C(C1C(C#N)C(=O)OCC)C=C(C=C2)Br)N", "cid": 3549, "name": "Compound_3549", "mw": 409.24 }, { "smiles": "CC1CC(C(OC1C2CCC(O2)C3CC(C(O3)C4(CC(C5(O4)C(C(CC(O5)CC6C(C(C(C(O6)(C(C)C(=O)[O-])O)C)OC)C)OC)C)C)C)OC7CCC(C(O7)C)OC)(C)O)C.[Na+]", "cid": 3550, "name": "Compound_3550", "mw": 907.12 }, { "smiles": "CC1CC(C(OC1C2CCC(O2)C3CC(C(O3)C4(CC(C5(O4)C(C(CC(O5)CC6C(C(C(C(O6)(C(C)C(=O)O)O)C)OC)C)OC)C)C)C)OC7CCC(C(O7)C)OC)(C)O)C", "cid": 3551, "name": "Compound_3551", "mw": 885.14 }, { "smiles": "C1=CC(=CC=C1C(=O)O)S(=O)(=O)N(Cl)Cl", "cid": 3552, "name": "Compound_3552", "mw": 270.09 }, { "smiles": "CC1(OC2CC3C4CCC5=CC(=O)CCC5(C4(C(CC3(C2(O1)C(=O)CCl)C)O)F)C)C", "cid": 3553, "name": "Compound_3553", "mw": 454.97 }, { "smiles": "CSCCC1C(=O)N2CCCC2C(=O)NC(C3=NC(=CS3)C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N1)CCSC)CC6=CC=CC=C6", "cid": 3554, "name": "Compound_3554", "mw": 784.04 }, { "smiles": "CSCCC1C(=O)N2CCCC2C(=O)NC(C3=NC(=CS3)C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N1)CCS(=O)C)CC6=CC=CC=C6", "cid": 3555, "name": "Compound_3555", "mw": 800.04 }, { "smiles": "CC(CCC(C)C(C)(C)C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C", "cid": 3557, "name": "Compound_3557", "mw": 688.92 }, { "smiles": "CC(C)(C(CCC(CBr)(C(=C)Cl)Cl)Br)Cl", "cid": 3558, "name": "Compound_3558", "mw": 401.4 }, { "smiles": "C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F", "cid": 3559, "name": "Compound_3559", "mw": 375.87 }, { "smiles": "CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CC(C4=CC(=O)C(=CC43C)Br)F)F)O)C)OC(=O)C", "cid": 3560, "name": "Compound_3560", "mw": 559.4 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OCC#CI", "cid": 3561, "name": "Compound_3561", "mw": 361.39 }, { "smiles": "C(C(F)(F)F)(Cl)Br", "cid": 3562, "name": "Compound_3562", "mw": 197.38 }, { "smiles": "C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Br)C4=CC=CC=C4F", "cid": 3563, "name": "Compound_3563", "mw": 377.21 }, { "smiles": "CC1=NCCC2=C1NC3=C2C=CC(=C3)OC", "cid": 3564, "name": "Compound_3564", "mw": 214.27 }, { "smiles": "CC1=NCCC2=C1NC3=C2C=CC(=C3)O", "cid": 3565, "name": "Compound_3565", "mw": 200.24 }, { "smiles": "CC(C)(CCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O", "cid": 3567, "name": "Compound_3567", "mw": 531.6 }, { "smiles": "COCC1=CC(=C(C(=C1C2=C(C(=C(C=C2COC)O)O)O)O)O)O", "cid": 3568, "name": "Compound_3568", "mw": 338.31 }, { "smiles": "CC(C)C(C(=O)NC(CC1=CC=CC=C1)CO)NC(=O)C(CC2=CC=CC3=CC=CC=C32)CS(=O)(=O)C(C)(C)C", "cid": 3569, "name": "Compound_3569", "mw": 566.76 }, { "smiles": "CCN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6NC5=C31)C(=O)NC4=O", "cid": 3570, "name": "Compound_3570", "mw": 353.38 }, { "smiles": "CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C)CCCCCC(=O)C3CO3", "cid": 3571, "name": "Compound_3571", "mw": 436.51 }, { "smiles": "CCCCCCCCCCCCCCCCS(=O)(=O)F", "cid": 3572, "name": "Compound_3572", "mw": 308.5 }, { "smiles": "CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)O)C)C)C)OC1", "cid": 3573, "name": "Compound_3573", "mw": 430.63 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)C)C", "cid": 3574, "name": "Compound_3574", "mw": 1045.72 }, { "smiles": "CC1=CCCC2(C1C3C(CC2)C(=C)C(=O)O3)C", "cid": 3575, "name": "Compound_3575", "mw": 232.32 }, { "smiles": "CC1C2C(C=CC1=O)C3CCC4C(=C(CCC=C(C)C)C(=O)O)C(CC4(C3(C(=O)C2OC(=O)C)C)C)OC(=O)C", "cid": 3576, "name": "Compound_3576", "mw": 554.68 }, { "smiles": "CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C=O)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2]", "cid": 3577, "name": "Compound_3577", "mw": 852.85 }, { "smiles": "CC1=C(C2=CC3=NC(=CC4=C(C(=CO)C(=N4)C=C5C(=C(C(=N5)C=C1N2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C", "cid": 3578, "name": "Compound_3578", "mw": 799.03 }, { "smiles": "CC=C1C(=C2C=C3C(=CC)C(=C(N3)C=C4C(=C(C(=CC5=C(C(=C(N5)C=C1N2)C)CCC(=O)O)N4)CCC(=O)O)C)C)C", "cid": 3580, "name": "Compound_3580", "mw": 566.7 }, { "smiles": "CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(C(=O)C(=N4)C=C5C(C(=O)C(=N5)C=C1[N-]2)(C)CC(=O)O)(C)CC(=O)O)C)CCC(=O)O)CCC(=O)O.[Fe+2]", "cid": 3581, "name": "Compound_3581", "mw": 712.49 }, { "smiles": "CC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(=O)C(=N4)C=C5C(C(=O)C(=N5)C=C1N2)(C)CC(=O)O)(C)CC(=O)O)C)CCC(=O)O)CCC(=O)O", "cid": 3582, "name": "Compound_3582", "mw": 658.66 }, { "smiles": "CC(C)C(C=C(C)C(=O)O)N(C)C(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)C1=CN(C2=CC=CC=C21)C)NC", "cid": 3583, "name": "Compound_3583", "mw": 526.72 }, { "smiles": "CC(C)C(C=C(C)C(=O)O)N(C)C(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)C1=CNC2=CC=CC=C21)NC", "cid": 3584, "name": "Compound_3584", "mw": 512.7 }, { "smiles": "CCCCCC=CCC1C(O1)C=CC(CC=CCCCC(=O)O)O", "cid": 3586, "name": "Compound_3586", "mw": 336.47 }, { "smiles": "CCCCCC=CCC1C(O1)C(C=CCC=CCCCC(=O)O)O", "cid": 3587, "name": "Compound_3587", "mw": 336.47 }, { "smiles": "CCCCCCC(COC(=O)C1=CN=CC=C1)(COC(=O)C2=CN=CC=C2)COC(=O)C3=CN=CC=C3", "cid": 3588, "name": "Compound_3588", "mw": 505.57 }, { "smiles": "C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 3589, "name": "Compound_3589", "mw": 373.32 }, { "smiles": "CC(CCCC(C)(C)O)N", "cid": 3590, "name": "Compound_3590", "mw": 145.25 }, { "smiles": "CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC", "cid": 3591, "name": "Compound_3591", "mw": 574.67 }, { "smiles": "CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C", "cid": 3592, "name": "Compound_3592", "mw": 369.42 }, { "smiles": "COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O", "cid": 3593, "name": "Compound_3593", "mw": 302.28 }, { "smiles": "CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O", "cid": 3594, "name": "Compound_3594", "mw": 610.57 }, { "smiles": "CC1(C(N2C(S1)C(C2=O)N3C(=O)C(NC3(C)C)C4=CC=CC=C4)C(=O)O)C", "cid": 3596, "name": "Compound_3596", "mw": 389.48 }, { "smiles": "CC(=O)OC1CC2C3(CCC4C(CCCC4(C3CC(C2(C5C1=COC5OC(=O)C)C)O)C)(C)C)C", "cid": 3597, "name": "Compound_3597", "mw": 488.67 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl", "cid": 3598, "name": "Compound_3598", "mw": 406.91 }, { "smiles": "CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C", "cid": 3599, "name": "Compound_3599", "mw": 407.58 }, { "smiles": "C1CCC(CC1)[Si](CCCN2CCCCC2)(C3=CC=CC=C3)O", "cid": 3602, "name": "Compound_3602", "mw": 331.58 }, { "smiles": "C1CCC(CC1)[Si](CCCN2CCCCC2)(C3=CC=C(C=C3)F)O", "cid": 3603, "name": "Compound_3603", "mw": 349.57 }, { "smiles": "CCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O", "cid": 3605, "name": "Compound_3605", "mw": 865.69 }, { "smiles": "CCC(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O", "cid": 3606, "name": "Compound_3606", "mw": 270.37 }, { "smiles": "CCCCC(CC)CN1CC(CN(C1)CC(CC)CCCC)(C)N", "cid": 3607, "name": "Compound_3607", "mw": 339.61 }, { "smiles": "CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2", "cid": 3608, "name": "Compound_3608", "mw": 236.27 }, { "smiles": "C1=CC(=C(C=C1C(CNCCCCCCNCC(C2=CC(=C(C=C2)O)O)O)O)O)O", "cid": 3609, "name": "Compound_3609", "mw": 420.51 }, { "smiles": "CCCCCCC1=C(C=C(C=C1)O)O", "cid": 3610, "name": "Compound_3610", "mw": 194.27 }, { "smiles": "CC(C)C1=CC(=O)C(=CC=C1)O", "cid": 3611, "name": "Compound_3611", "mw": 164.2 }, { "smiles": "CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CN=CN1)N", "cid": 3612, "name": "Compound_3612", "mw": 1084.26 }, { "smiles": "CN1C=C(N=C1)CCN", "cid": 3614, "name": "Compound_3614", "mw": 125.18 }, { "smiles": "CC(CC1=CN=CN1)N", "cid": 3615, "name": "Compound_3615", "mw": 125.17 }, { "smiles": "CC(=O)NCCCCCCNC(=O)C", "cid": 3616, "name": "Compound_3616", "mw": 200.28 }, { "smiles": "C1C(N(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)O", "cid": 3618, "name": "Compound_3618", "mw": 393.46 }, { "smiles": "CC(=O)OCOC(C1=CC2=CC=CC=C2C=C1)P(=O)(OCOC(=O)C)OCOC(=O)C", "cid": 3619, "name": "Compound_3619", "mw": 454.37 }, { "smiles": "C[N+]1=CC=CC=C1C(=O)[O-]", "cid": 3620, "name": "Compound_3620", "mw": 137.14 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O", "cid": 3623, "name": "Compound_3623", "mw": 275.35 }, { "smiles": "C(CCN=C(N)N)CC(C(=O)O)N", "cid": 3626, "name": "Compound_3626", "mw": 188.23 }, { "smiles": "CN1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl", "cid": 3627, "name": "Compound_3627", "mw": 314.86 }, { "smiles": "CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O", "cid": 3628, "name": "Compound_3628", "mw": 545.63 }, { "smiles": "CC=C1C2CC(CC1(C3=C(C2)NC(=O)C=C3)N)C", "cid": 3630, "name": "Compound_3630", "mw": 244.34 }, { "smiles": "CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4", "cid": 3631, "name": "Compound_3631", "mw": 256.35 }, { "smiles": "CCC1=CC2CC(C1)C3=C(C4=C(C=C(C=C4)Cl)N=C3C2)N", "cid": 3632, "name": "Compound_3632", "mw": 298.82 }, { "smiles": "CC(=O)NC1C(C(C(OC1COCC2C(OC(C(C2O)(C)O)OCC3C(C(OC(C3O)CO)O)NC(=O)C)C(=O)O)CO)O)COC4C(C(C(C(O4)C(=O)O)O)O)O", "cid": 3633, "name": "Compound_3633", "mw": 846.79 }, { "smiles": "CCN(CC)CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O", "cid": 3634, "name": "Compound_3634", "mw": 356.49 }, { "smiles": "CCN(CC)CCCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O", "cid": 3635, "name": "Compound_3635", "mw": 370.52 }, { "smiles": "C1=CC=C2C(=C1)C=NN=C2NN", "cid": 3637, "name": "Compound_3637", "mw": 160.18 }, { "smiles": "CN1CCC2=CC3=C(C=C2C1O)OCO3", "cid": 3638, "name": "Compound_3638", "mw": 207.23 }, { "smiles": "C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl", "cid": 3639, "name": "Compound_3639", "mw": 297.75 }, { "smiles": "CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O", "cid": 3640, "name": "Compound_3640", "mw": 362.47 }, { "smiles": "CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O", "cid": 3641, "name": "Compound_3641", "mw": 404.5 }, { "smiles": "CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO", "cid": 3642, "name": "Compound_3642", "mw": 432.56 }, { "smiles": "CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CCC(=O)O)O)C)O", "cid": 3643, "name": "Compound_3643", "mw": 462.54 }, { "smiles": "CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COP(=O)(O)O)O)C)O", "cid": 3645, "name": "Compound_3645", "mw": 442.45 }, { "smiles": "CN1CCC2=CC3=C(C(=C2C1)OC)OCO3", "cid": 3646, "name": "Compound_3646", "mw": 221.26 }, { "smiles": "C1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1", "cid": 3647, "name": "Compound_3647", "mw": 331.3 }, { "smiles": "CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4", "cid": 3648, "name": "Compound_3648", "mw": 285.34 }, { "smiles": "CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O", "cid": 3649, "name": "Compound_3649", "mw": 326.44 }, { "smiles": "C1(C(NC(=O)NC1=O)O)F", "cid": 3650, "name": "Compound_3650", "mw": 148.09 }, { "smiles": "CC(CC1=CC=C(C=C1)O)N", "cid": 3651, "name": "Compound_3651", "mw": 151.21 }, { "smiles": "CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO", "cid": 3652, "name": "Compound_3652", "mw": 335.88 }, { "smiles": "CCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)C", "cid": 3653, "name": "Compound_3653", "mw": 428.61 }, { "smiles": "C1=CC(=CC=C1C=CC2=C(C=C(C=C2)C(=N)N)O)C(=N)N", "cid": 3654, "name": "Compound_3654", "mw": 280.33 }, { "smiles": "C1CC(C2=C(C3=CC=CC=C3N=C2C1)N)O", "cid": 3655, "name": "Compound_3655", "mw": 214.27 }, { "smiles": "CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)CO", "cid": 3656, "name": "Compound_3656", "mw": 286.35 }, { "smiles": "C(=O)(N)NO", "cid": 3657, "name": "Compound_3657", "mw": 76.05 }, { "smiles": "C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl", "cid": 3658, "name": "Compound_3658", "mw": 374.91 }, { "smiles": "CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N", "cid": 3659, "name": "Compound_3659", "mw": 527.52 }, { "smiles": "C1CNC(=O)C2=NC(=CC2C1C3=NC(=NC3=O)N)Br", "cid": 3660, "name": "Compound_3660", "mw": 324.14 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3", "cid": 3661, "name": "Compound_3661", "mw": 289.38 }, { "smiles": "CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C", "cid": 3662, "name": "Compound_3662", "mw": 536.8 }, { "smiles": "CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O", "cid": 3663, "name": "Compound_3663", "mw": 504.45 }, { "smiles": "CC(=O)C1C2=C3C4=C(CC1(C)O)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC", "cid": 3664, "name": "Compound_3664", "mw": 546.53 }, { "smiles": "CC1CC2=C3C4=C(C1C(=O)C)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC", "cid": 3665, "name": "Compound_3665", "mw": 530.53 }, { "smiles": "CC(=O)OC1CC2(C(O2)CCC3(C(O3)CC4CC(=O)C(=C)C1C4(C)C)C)C", "cid": 3666, "name": "Compound_3666", "mw": 376.49 }, { "smiles": "CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3", "cid": 3667, "name": "Compound_3667", "mw": 357.23 }, { "smiles": "CNC(=O)C1C(C(C(O1)N2C=NC3=C(N=CN=C32)NCC4=CC(=CC=C4)I)O)O", "cid": 3668, "name": "Compound_3668", "mw": 510.29 }, { "smiles": "CC1CC1(CCC(C)C2CCC3(C2(CC=C4C3CC(C5C4(CC(C(C5)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C)C)C(C)C", "cid": 3670, "name": "Compound_3670", "mw": 712.95 }, { "smiles": "CC(C)C1=NN2C=CC=CC2=C1C(=O)C(C)C", "cid": 3671, "name": "Compound_3671", "mw": 230.31 }, { "smiles": "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O", "cid": 3672, "name": "Compound_3672", "mw": 206.28 }, { "smiles": "CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC2=CC=CC=N2", "cid": 3673, "name": "Compound_3673", "mw": 297.4 }, { "smiles": "COC1=CC(=C(C(=C1)OC)C=C2C3=CC=CC=C3NC2=O)OC", "cid": 3674, "name": "Compound_3674", "mw": 311.34 }, { "smiles": "C1=CC=C(C=C1)CCNN", "cid": 3675, "name": "Compound_3675", "mw": 136.2 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=CC=C1C)C", "cid": 3676, "name": "Compound_3676", "mw": 234.34 }, { "smiles": "CC(C)(CC1=CC=CC=C1)NC", "cid": 3677, "name": "Compound_3677", "mw": 163.26 }, { "smiles": "CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2", "cid": 3678, "name": "Compound_3678", "mw": 281.44 }, { "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C", "cid": 3680, "name": "Compound_3680", "mw": 434.5 }, { "smiles": "CCCCCCCCCCCCCCCCCCOCC(CO)O", "cid": 3681, "name": "Compound_3681", "mw": 344.58 }, { "smiles": "CC1=C2CCCC2=C(C=C1)OCC(C(C)NC(C)C)O", "cid": 3682, "name": "Compound_3682", "mw": 277.41 }, { "smiles": "CN(C(CN1CCCC1)C2=CC(=CC=C2)OCC(=O)O)C(=O)CC3=CC(=C(C=C3)Cl)Cl", "cid": 3683, "name": "Compound_3683", "mw": 465.38 }, { "smiles": "CCCCN(C)C(=O)CCCCCCCCCCC1CC2=C(C=CC(=C2)O)C3C1C4CCC(C4(CC3)C)O", "cid": 3684, "name": "Compound_3684", "mw": 525.82 }, { "smiles": "CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O", "cid": 3685, "name": "Compound_3685", "mw": 497.5 }, { "smiles": "CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO", "cid": 3686, "name": "Compound_3686", "mw": 338.44 }, { "smiles": "C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)O", "cid": 3687, "name": "Compound_3687", "mw": 354.1 }, { "smiles": "CC1NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1", "cid": 3688, "name": "Compound_3688", "mw": 232.69 }, { "smiles": "CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3", "cid": 3689, "name": "Compound_3689", "mw": 325.45 }, { "smiles": "C1CN(P(=O)(OC1)NCCCl)CCCl", "cid": 3690, "name": "Compound_3690", "mw": 261.09 }, { "smiles": "CC1CCC2(C(C1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCCC2=C)C", "cid": 3691, "name": "Compound_3691", "mw": 358.48 }, { "smiles": "C1=C(NC=N1)CCSC(=N)N", "cid": 3692, "name": "Compound_3692", "mw": 170.24 }, { "smiles": "CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C(CN(C2=O)C)C(=O)O", "cid": 3693, "name": "Compound_3693", "mw": 405.45 }, { "smiles": "CC(C(C=O)C1CC(=C(N1)C(=O)O)SCCN=CN)O", "cid": 3694, "name": "Compound_3694", "mw": 301.37 }, { "smiles": "CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O", "cid": 3695, "name": "Compound_3695", "mw": 299.35 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31", "cid": 3696, "name": "Compound_3696", "mw": 280.42 }, { "smiles": "C1=CN=CC=C1C2=CNC(=O)C(=C2)N", "cid": 3698, "name": "Compound_3698", "mw": 187.2 }, { "smiles": "C1CCCC(CC1)NC(P(=O)(O)O)P(=O)(O)O", "cid": 3699, "name": "Compound_3699", "mw": 287.19 }, { "smiles": "CC1=CC(=CC(=C1O)C)C=C2CC3=CC(=C(C(=C3C2=O)N)OC)OC", "cid": 3700, "name": "Compound_3700", "mw": 339.39 }, { "smiles": "CCC1CCC2C1C=CC(C2C(=O)C3=CC=CN3)C=CC=C(CC)C4C(CCC(O4)C(C)C(=O)O)C", "cid": 3701, "name": "Compound_3701", "mw": 493.69 }, { "smiles": "CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N", "cid": 3702, "name": "Compound_3702", "mw": 365.84 }, { "smiles": "CNC1CC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl", "cid": 3703, "name": "Compound_3703", "mw": 292.21 }, { "smiles": "C1COC(CN1)COC2=CC=CC3=C2CC=C3", "cid": 3704, "name": "Compound_3704", "mw": 231.3 }, { "smiles": "C1=CC2=C(C=C1S(=O)(=O)O)C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)O)O", "cid": 3705, "name": "Compound_3705", "mw": 422.4 }, { "smiles": "CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5", "cid": 3706, "name": "Compound_3706", "mw": 613.8 }, { "smiles": "C1=CC=C2C(=C1)C(=C(N2)O)C3=C(C4=CC=CC=C4N3)N=O", "cid": 3707, "name": "Compound_3707", "mw": 277.28 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(=N2)C3=C(NC4=C3C=C(C=C4)S(=O)(=O)O)O", "cid": 3708, "name": "Compound_3708", "mw": 342.33 }, { "smiles": "CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCC(=O)O)CC(=O)N", "cid": 3710, "name": "Compound_3710", "mw": 380.44 }, { "smiles": "CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCP(=O)(O)O)CC(=O)N", "cid": 3711, "name": "Compound_3711", "mw": 416.41 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CO", "cid": 3712, "name": "Compound_3712", "mw": 147.18 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCCOP(=O)(O)O", "cid": 3713, "name": "Compound_3713", "mw": 255.21 }, { "smiles": "C1C2=C3C4=CC=CC=C4N(C3=C5C(=C2C(=O)N1)C6=CC=CC=C6N5)CCC#N", "cid": 3714, "name": "Compound_3714", "mw": 364.41 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O", "cid": 3715, "name": "Compound_3715", "mw": 357.79 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C", "cid": 3716, "name": "Compound_3716", "mw": 562.15 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)C=O)CC(=O)O", "cid": 3717, "name": "Compound_3717", "mw": 355.78 }, { "smiles": "CC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O", "cid": 3718, "name": "Compound_3718", "mw": 281.31 }, { "smiles": "CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO", "cid": 3719, "name": "Compound_3719", "mw": 348.44 }, { "smiles": "C1=CC(=CN=C1)C(=O)OC2C(C(C(C(C2OC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7", "cid": 3720, "name": "Compound_3720", "mw": 810.73 }, { "smiles": "C1C2C(C(C(C(C2OP1(=O)O)O)O)O)O", "cid": 3721, "name": "Compound_3721", "mw": 240.15 }, { "smiles": "CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)CCl)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C", "cid": 3722, "name": "Compound_3722", "mw": 541.0 }, { "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I", "cid": 3723, "name": "Compound_3723", "mw": 627.94 }, { "smiles": "CC(=O)N(CC(CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I", "cid": 3724, "name": "Compound_3724", "mw": 1550.19 }, { "smiles": "COC1=C(C(=CC(=C1)C=C(C#N)C(=O)C2=CC(=C(C=C2)O)O)I)O", "cid": 3725, "name": "Compound_3725", "mw": 437.19 }, { "smiles": "CS(=O)C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC(=CC=C4)I", "cid": 3726, "name": "Compound_3726", "mw": 485.35 }, { "smiles": "C(C(=O)N)I", "cid": 3727, "name": "Compound_3727", "mw": 184.96 }, { "smiles": "C1=CC2=C(C(=C(C=C2I)I)O)N=C1", "cid": 3728, "name": "Compound_3728", "mw": 396.95 }, { "smiles": "CC(C)NC(C)CC1=CC=C(C=C1)I", "cid": 3729, "name": "Compound_3729", "mw": 303.19 }, { "smiles": "CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I", "cid": 3730, "name": "Compound_3730", "mw": 821.14 }, { "smiles": "CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO", "cid": 3731, "name": "Compound_3731", "mw": 777.09 }, { "smiles": "CCC(C)CC(C)CC(C)C(=O)C=C(C(C)CC(C)CC=CC(C)C(C(C)C(CC1CCC(O1)(C)C2CCC(O2)(C)C(C)O)O)O)O", "cid": 3732, "name": "Compound_3732", "mw": 665.01 }, { "smiles": "CC(CCC(=O)O)CC(C)CC(C)C(=O)C=C(C(C)CC(C)CC=CC(C)C(C(C)C(CC1CCC(O1)(C)C2CCC(O2)(C)C(C)O)O)O)O", "cid": 3733, "name": "Compound_3733", "mw": 709.02 }, { "smiles": "CC(C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O", "cid": 3734, "name": "Compound_3734", "mw": 777.09 }, { "smiles": "CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)O", "cid": 3735, "name": "Compound_3735", "mw": 570.93 }, { "smiles": "CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I", "cid": 3736, "name": "Compound_3736", "mw": 791.11 }, { "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I", "cid": 3737, "name": "Compound_3737", "mw": 613.92 }, { "smiles": "CN(C1=C(C(=C(C(=C1I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I)C(=O)CC(=O)N(C)C2=C(C(=C(C(=C2I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I", "cid": 3738, "name": "Compound_3738", "mw": 1626.24 }, { "smiles": "C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I", "cid": 3739, "name": "Compound_3739", "mw": 1139.76 }, { "smiles": "C1=C(C(=C(C(=C1I)NC(=O)COCCOCCOCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I", "cid": 3740, "name": "Compound_3740", "mw": 1215.82 }, { "smiles": "C(CO)N(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO", "cid": 3741, "name": "Compound_3741", "mw": 807.11 }, { "smiles": "CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I", "cid": 3742, "name": "Compound_3742", "mw": 1268.88 }, { "smiles": "CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCCO)I", "cid": 3743, "name": "Compound_3743", "mw": 791.12 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCC(=O)O", "cid": 3744, "name": "Compound_3744", "mw": 189.21 }, { "smiles": "CC(C)OC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3", "cid": 3745, "name": "Compound_3745", "mw": 280.32 }, { "smiles": "CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3", "cid": 3747, "name": "Compound_3747", "mw": 280.32 }, { "smiles": "CC(C)NNC(=O)C1=CC=NC=C1", "cid": 3748, "name": "Compound_3748", "mw": 179.22 }, { "smiles": "CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5", "cid": 3749, "name": "Compound_3749", "mw": 428.54 }, { "smiles": "CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7", "cid": 3750, "name": "Compound_3750", "mw": 586.69 }, { "smiles": "CC1CC=C(C(C1(C)C)C=CC(=CCCC2(C(C(=C(C)C=O)CCC2(C)O)CCCO)CO)C)C", "cid": 3751, "name": "Compound_3751", "mw": 486.74 }, { "smiles": "C1=CC(=C(C=C1Cl)C2=NC(=NC(=N2)N)N)Cl", "cid": 3752, "name": "Compound_3752", "mw": 256.1 }, { "smiles": "CN1C=C(C2=CC=CC=C21)C3C(C(=O)C(C(C3=O)O)C4=CC=CC=C4)O", "cid": 3753, "name": "Compound_3753", "mw": 349.39 }, { "smiles": 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184.49 }, { "smiles": "COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O", "cid": 3764, "name": "Compound_3764", "mw": 268.27 }, { "smiles": "C1CNCC=C1C(=O)O", "cid": 3765, "name": "Compound_3765", "mw": 127.14 }, { "smiles": "CC(C)(C(CCC(CBr)(C(=C)Cl)Cl)Cl)Br", "cid": 3766, "name": "Compound_3766", "mw": 401.4 }, { "smiles": "C1=CN=CC=C1C(=O)NN", "cid": 3767, "name": "Compound_3767", "mw": 137.14 }, { "smiles": "C1=CN=CC=C1C(=O)NNC2C(C(C(C(O2)C(=O)O)O)O)O", "cid": 3768, "name": "Compound_3768", "mw": 313.27 }, { "smiles": "C1=CN=CC=C1C(=O)NNCS(=O)(=O)O", "cid": 3769, "name": "Compound_3769", "mw": 231.23 }, { "smiles": "C1=CN=CC=C1C(=O)C2=C(C=[N+](C=C2)C3C(C(C(O3)COP(=O)([O-])OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)C(=O)N", "cid": 3770, "name": "Compound_3770", "mw": 768.53 }, { "smiles": "C1CNCCC1C(=O)N", "cid": 3772, "name": "Compound_3772", "mw": 128.17 }, { "smiles": "C1CNCCC1C(=O)O", "cid": 3773, "name": "Compound_3773", "mw": 129.16 }, { "smiles": "CCC1C(COC1=O)CC2=CC=CN2C", "cid": 3774, "name": "Compound_3774", "mw": 207.27 }, { "smiles": "CC(C)O", "cid": 3776, "name": "Compound_3776", "mw": 60.1 }, { "smiles": "CCCCCCCC(=O)CCC1C(CC(C1CC=CCCCC(=O)OC(C)C)O)O", "cid": 3777, "name": "Compound_3777", "mw": 424.62 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C", "cid": 3778, "name": "Compound_3778", "mw": 230.31 }, { "smiles": "CC(C)NCC(C1=CC(=C(C=C1)O)O)O", "cid": 3779, "name": "Compound_3779", "mw": 211.26 }, { "smiles": "C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O[N+](=O)[O-]", "cid": 3780, "name": "Compound_3780", "mw": 236.14 }, { "smiles": "CC(CN1C2=CC=CC=C2SC3=C1N=CC=C3)N(C)C", "cid": 3781, "name": "Compound_3781", "mw": 285.42 }, { "smiles": "CC(COC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O", "cid": 3783, "name": "Compound_3783", "mw": 301.39 }, { "smiles": "CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC", "cid": 3784, "name": "Compound_3784", "mw": 371.39 }, { "smiles": "C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCC(=O)NO", "cid": 3785, "name": "Compound_3785", "mw": 298.3 }, { "smiles": "C1=CC=C(C=C1)C2=C(C=CS2)CC(=O)NO", "cid": 3786, "name": "Compound_3786", "mw": 233.29 }, { "smiles": "CC(CCC1=CC=CC=C1)C(=O)NO", "cid": 3787, "name": "Compound_3787", "mw": 193.25 }, { "smiles": "C1CCC2(CC1)C(=NO)C3(CCCC=C3)NC2=O", "cid": 3788, "name": "Compound_3788", "mw": 248.33 }, { "smiles": "CC12CC3CC(C1)(CC(C3)(C2)C(=O)NO)C", "cid": 3789, "name": "Compound_3789", "mw": 223.32 }, { "smiles": "CC1=C(C(=C(C(=C1CONC(=O)C2=CC=CC=C2)C)C)Br)C", "cid": 3790, "name": "Compound_3790", "mw": 362.27 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)O", "cid": 3791, "name": "Compound_3791", "mw": 242.27 }, { "smiles": "CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC", "cid": 3792, "name": "Compound_3792", "mw": 358.44 }, { "smiles": "CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl", "cid": 3793, "name": "Compound_3793", "mw": 705.65 }, { "smiles": "COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)O)OC", "cid": 3794, 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"name": "Compound_4355", "mw": 334.42 }, { "smiles": "CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NCC(=O)O", "cid": 4356, "name": "Compound_4356", "mw": 336.39 }, { "smiles": "C1CCC(CC1)NC(=O)NC2=CC=C(C=C2)I", "cid": 4357, "name": "Compound_4357", "mw": 344.2 }, { "smiles": "C1CCC(CC1)NC(=O)NCCCC2=CC=CC=C2", "cid": 4358, "name": "Compound_4358", "mw": 260.38 }, { "smiles": "CCCCCCCCCCNC(=O)NC1CCCCC1", "cid": 4359, "name": "Compound_4359", "mw": 282.47 }, { "smiles": "C(CCNC=O)CC(C(=O)O)N", "cid": 4360, "name": "Compound_4360", "mw": 174.2 }, { "smiles": "CCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C", "cid": 4361, "name": "Compound_4361", "mw": 327.51 }, { "smiles": "CCN1C(=O)C=CC1=O", "cid": 4362, "name": "Compound_4362", "mw": 125.13 }, { "smiles": "CC(C(=O)O)NC(=O)C(CCSC)NC=O", "cid": 4363, "name": "Compound_4363", "mw": 248.3 }, { "smiles": "CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCSC)NC=O", "cid": 4364, "name": "Compound_4364", "mw": 437.56 }, { "smiles": 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"CC(C)C(C(=O)CCl)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC", "cid": 4373, "name": "Compound_4373", "mw": 503.0 }, { "smiles": "CC(C(C1=CC=CC=C1)O)N(C)C", "cid": 4374, "name": "Compound_4374", "mw": 179.26 }, { "smiles": "CNC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2", "cid": 4375, "name": "Compound_4375", "mw": 225.25 }, { "smiles": "CNC(CC(=O)O)C(=O)O", "cid": 4376, "name": "Compound_4376", "mw": 147.13 }, { "smiles": "CC(C(=O)O)NC", "cid": 4377, "name": "Compound_4377", "mw": 103.12 }, { "smiles": "CC(C)C(C(=O)O)NC", "cid": 4378, "name": "Compound_4378", "mw": 131.17 }, { "smiles": "CN(CC(=O)O)S(=O)(=O)C1=CC=CC=C1", "cid": 4379, "name": "Compound_4379", "mw": 229.26 }, { "smiles": "CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C", "cid": 4380, "name": "Compound_4380", "mw": 272.18 }, { "smiles": "CN1CC(C(C(C1CO)O)O)O", "cid": 4381, "name": "Compound_4381", "mw": 177.2 }, { "smiles": "CNCCC1=CC(=C(C=C1)O)O", "cid": 4382, "name": "Compound_4382", "mw": 167.21 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)NCCO", "cid": 4383, "name": "Compound_4383", "mw": 325.54 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(C(C)C)C(=O)CCl", "cid": 4384, "name": "Compound_4384", "mw": 303.81 }, { "smiles": "CC(C(=O)N)NC(=O)C(C)NC(=O)OC(C)(C)C", "cid": 4385, "name": "Compound_4385", "mw": 259.31 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O", "cid": 4386, "name": "Compound_4386", "mw": 213.24 }, { "smiles": "CCCN=C(N)NCCCC(C(=O)O)N", "cid": 4387, "name": "Compound_4387", "mw": 216.28 }, { "smiles": "CCCNC(=O)C(C(C(=O)O)O)O", "cid": 4388, "name": "Compound_4388", "mw": 191.18 }, { "smiles": "C1CC(N(C1)C(=O)CCC(=O)O)C(=O)O", "cid": 4389, "name": "Compound_4389", "mw": 215.2 }, { "smiles": "CC(C)(C)[N+](=CC1=CC=CC=C1)[O-]", "cid": 4390, "name": "Compound_4390", "mw": 177.25 }, { "smiles": "C1=CC(=CC(=C1)S(=O)(=O)N(CCO)CCO)N", "cid": 4391, "name": "Compound_4391", "mw": 260.31 }, { "smiles": "CC1=CC2=C(C=C1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O", "cid": 4392, "name": "Compound_4392", "mw": 344.26 }, { "smiles": 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"Compound_4401", "mw": 217.28 }, { "smiles": "C1CCC(C1)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O", "cid": 4402, "name": "Compound_4402", "mw": 335.36 }, { "smiles": "CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O", "cid": 4403, "name": "Compound_4403", "mw": 361.25 }, { "smiles": "C1C(C(OC1N2C=NC3=C(N=CN=C32)NC(=O)COC4=CC=CC=C4)CO)O", "cid": 4404, "name": "Compound_4404", "mw": 385.38 }, { "smiles": "C1=CC=C(C=C1)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O", "cid": 4405, "name": "Compound_4405", "mw": 343.34 }, { "smiles": "C1CCN(CC1)C(=O)C(CC2=CC=C(C=C2)C(=N)N)NC(=O)CNS(=O)(=O)C3=CC4=CC=CC=C4C=C3", "cid": 4406, "name": "Compound_4406", "mw": 521.64 }, { "smiles": "C1=CC(=O)C2=C(C1=O)C(=C(C(=C2O)Cl)Cl)O", "cid": 4407, "name": "Compound_4407", "mw": 259.04 }, { "smiles": "C(CC(=O)O)C(CP(=O)(CC(CCC(=O)O)C(=O)O)O)C(=O)O", "cid": 4408, "name": "Compound_4408", "mw": 354.25 }, { "smiles": "CC(=O)CCC1=CC2=C(C=C1)C=C(C=C2)OC", "cid": 4409, "name": "Compound_4409", "mw": 228.29 }, { "smiles": "CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2N4CCC(CC4)O)F)C(=O)O", "cid": 4410, "name": "Compound_4410", "mw": 360.39 }, { "smiles": "CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O", "cid": 4411, "name": "Compound_4411", "mw": 309.41 }, { "smiles": "C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N", "cid": 4412, "name": "Compound_4412", "mw": 743.41 }, { "smiles": "C1=CC(=CC=C1C(=O)OC2=CC3=C(C=C2)C=C(C=C3)C(=N)N)N=C(N)N", "cid": 4413, "name": "Compound_4413", "mw": 347.38 }, { "smiles": "CCOC1=C(C2=CC=CC=C2C=C1)NC(=O)C3C4N(C3=O)C(C(S4)(C)C)C(=O)O", "cid": 4415, "name": "Compound_4415", "mw": 414.48 }, { "smiles": "COC1=CC2=C(C=C1)C(=C(CC2)C3=CC=CC=C3)C4=CC=C(C=C4)OCCN5CCCC5", "cid": 4416, "name": "Compound_4416", "mw": 425.57 }, { "smiles": "CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32", "cid": 4417, "name": "Compound_4417", "mw": 383.53 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC=CC4=CC=CC=C43)O", "cid": 4418, "name": "Compound_4418", 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}, { "smiles": "CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4", "cid": 4537, "name": "Compound_4537", "mw": 298.43 }, { "smiles": "C1=CC(=CC(=C1)O)C(CN)O", "cid": 4538, "name": "Compound_4538", "mw": 153.18 }, { "smiles": "CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O", "cid": 4539, "name": "Compound_4539", "mw": 319.34 }, { "smiles": "C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F", "cid": 4540, "name": "Compound_4540", "mw": 288.71 }, { "smiles": "C1=CC=C(C=C1)C(CCN)OC2=CC=C(C=C2)C(F)(F)F", "cid": 4541, "name": "Compound_4541", "mw": 295.3 }, { "smiles": "CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34", "cid": 4542, "name": "Compound_4542", "mw": 312.45 }, { "smiles": "CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31", "cid": 4543, "name": "Compound_4543", "mw": 263.38 }, { "smiles": "CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3", "cid": 4544, "name": "Compound_4544", "mw": 413.43 }, { "smiles": "CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O", "cid": 4547, "name": "Compound_4547", "mw": 452.6 }, { "smiles": "CCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)C(CCCCN)N", "cid": 4548, "name": "Compound_4548", "mw": 438.7 }, { "smiles": "C1=CC=C(C=C1)CCCNC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O", "cid": 4549, "name": "Compound_4549", "mw": 300.31 }, { "smiles": "C1C2=NOC(=O)N2C3=C(O1)C=CC(=C3)Br", "cid": 4551, "name": "Compound_4551", "mw": 269.05 }, { "smiles": "C1=CC2=C(C=C1C(F)(F)F)NC(=O)N2C3=C(C=CC(=C3)C(F)(F)F)O", "cid": 4552, "name": "Compound_4552", "mw": 362.23 }, { "smiles": "CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2CCCCC2", "cid": 4553, "name": "Compound_4553", "mw": 314.36 }, { "smiles": "CC(=C(CCC(CBr)(C(=C)Cl)Cl)Cl)C", "cid": 4554, "name": "Compound_4554", "mw": 320.48 }, { "smiles": "CC(=C(CCC(CBr)(C(=C)Cl)Cl)Br)C", "cid": 4555, "name": "Compound_4555", "mw": 364.94 }, { "smiles": "CC(=CCC1=C(C2=CC=CC=C2NC1=O)OCC=C(C)C)C", "cid": 4556, "name": "Compound_4556", "mw": 297.4 }, { "smiles": "CCCCCCCC(C=CC#CC#CC(C=C)O)O", "cid": 4557, "name": "Compound_4557", "mw": 260.38 }, { "smiles": "CCCCCCCCC=CCCCCCCCC1(CC(=O)C=CC1O)O", "cid": 4558, "name": "Compound_4558", "mw": 364.57 }, { "smiles": "CC1(C(C(CC(=C)C12CCC(=C)C=C2)O)Br)C", "cid": 4559, "name": "Compound_4559", "mw": 297.24 }, { "smiles": "CC1(C(C(CC(=C)C12CCC(=CBr)C=C2)O)Br)C", "cid": 4560, "name": "Compound_4560", "mw": 376.13 }, { "smiles": "CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)O)O)C)C)C)C)C)C", "cid": 4561, "name": "Compound_4561", "mw": 518.83 }, { "smiles": "CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)O)O)C)C)C)C)C", "cid": 4562, "name": "Compound_4562", "mw": 450.71 }, { "smiles": "C1=CC(=C(C=C1Br)Br)OC2=C(C(=CC(=C2)Br)Br)O", "cid": 4563, "name": "Compound_4563", "mw": 501.79 }, { "smiles": "C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)N", "cid": 4564, "name": "Compound_4564", "mw": 247.3 }, { "smiles": "C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)NC4=CC(=CC=C4)Cl", "cid": 4565, "name": "Compound_4565", "mw": 357.85 }, { "smiles": "C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)S(=O)(=O)N", "cid": 4566, "name": "Compound_4566", "mw": 402.48 }, { "smiles": "CC(CCC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O", "cid": 4567, "name": "Compound_4567", "mw": 299.41 }, { "smiles": "CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O", "cid": 4568, "name": "Compound_4568", "mw": 926.11 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCOP(=O)(O)OP(=O)(O)O", "cid": 4570, "name": "Compound_4570", "mw": 387.13 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCOP(=O)(O)OP(=O)(O)O", "cid": 4572, "name": "Compound_4572", "mw": 401.16 }, { "smiles": "C1=CC=C(C=C1)COCC(C(=O)O)N", "cid": 4573, "name": "Compound_4573", "mw": 195.22 }, { "smiles": "C1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)CC(C(=O)O)N", "cid": 4574, "name": "Compound_4574", "mw": 315.33 }, { "smiles": "C1=CC=C(C(=C1)NCCOP(=O)(O)OP(=O)(O)O)[N+](=O)[O-]", "cid": 4577, "name": "Compound_4577", "mw": 342.14 }, { "smiles": "C1=CC=C(C=C1)COC2=NC(=NC3=C2NC=N3)N", "cid": 4578, "name": "Compound_4578", "mw": 241.25 }, { "smiles": "CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)C(=O)C=CC(=O)O", "cid": 4579, "name": "Compound_4579", "mw": 428.66 }, { "smiles": "CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl", "cid": 4580, "name": "Compound_4580", "mw": 403.82 }, { "smiles": "C1=CC(=CC=C1C(CN)O)O", "cid": 4581, "name": "Compound_4581", "mw": 153.18 }, { "smiles": "CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCCC(CCCCC(=O)OC)SC(=O)C)C", "cid": 4582, "name": "Compound_4582", "mw": 544.77 }, { "smiles": "CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O", "cid": 4583, "name": "Compound_4583", "mw": 361.37 }, { "smiles": "CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O", "cid": 4584, "name": "Compound_4584", "mw": 805.02 }, { "smiles": "CC1CC(C(C(O1)OC(C(C)C)C(C)C(C(C)C(=O)OC(C)C(C)C(C(C)C(=O)C2(CO2)C)O)OC3CC(C(C(O3)C)O)OC)O)N(C)C", "cid": 4586, "name": "Compound_4586", "mw": 703.91 }, { "smiles": "CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C", "cid": 4587, "name": "Compound_4587", "mw": 687.87 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)C(F)(F)F", "cid": 4588, "name": "Compound_4588", "mw": 334.47 }, { "smiles": "CCCCCCCCC=CCCCCCCCCOCCOP(=O)([O-])OCC[N+](C)(C)C", "cid": 4589, "name": "Compound_4589", "mw": 477.67 }, { "smiles": "CCC1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C", "cid": 4591, "name": "Compound_4591", "mw": 791.08 }, { "smiles": "CN1C=NC2=C(N=C(N=C21)NCCO)NCC3=CC=CC=C3", "cid": 4592, "name": "Compound_4592", "mw": 298.35 }, { "smiles": "CC1=C(C=C(C(=O)N1)C#N)C2=CN3C=CN=C3C=C2", "cid": 4593, "name": "Compound_4593", "mw": 250.26 }, { "smiles": "CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC", "cid": 4594, "name": "Compound_4594", "mw": 345.42 }, { "smiles": "CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C", "cid": 4595, "name": "Compound_4595", "mw": 293.37 }, { "smiles": "CC(C)C(C(C1=NN=C(O1)C(C)(C)C)O)NC(=O)CN2C(=NC=C(C2=O)N)C3=CC=CC=C3", "cid": 4596, "name": "Compound_4596", "mw": 454.53 }, { "smiles": "CC1C(C(C(C(O1)OC2=CC=CC=C2[N+](=O)[O-])O)O)O", "cid": 4597, "name": "Compound_4597", "mw": 285.25 }, { "smiles": "CC1CC(OC12CCC3(C2CC=C(C4C(C3)C(CC4=O)(C)O)C=O)C)C=C(C)C", "cid": 4598, "name": "Compound_4598", "mw": 400.56 }, { "smiles": "CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O", "cid": 4599, "name": "Compound_4599", "mw": 495.75 }, { "smiles": "CCCCC(C)CC(C=CC1C(CC(=O)C1CC(=O)CCCCC(=O)OC)O)O", "cid": 4600, "name": "Compound_4600", "mw": 410.55 }, { "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C", "cid": 4601, "name": "Compound_4601", "mw": 269.39 }, { "smiles": "C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)O)O", "cid": 4602, "name": "Compound_4602", "mw": 229.24 }, { "smiles": "CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC", "cid": 4603, "name": "Compound_4603", "mw": 312.41 }, { "smiles": "C1(=NC(=O)NC(=O)N1)C(=O)O", "cid": 4604, "name": "Compound_4604", "mw": 157.08 }, { "smiles": "CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O", "cid": 4605, "name": "Compound_4605", "mw": 584.66 }, { "smiles": "CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O", "cid": 4608, "name": "Compound_4608", "mw": 401.44 }, { "smiles": "C1CCC(C(C1)[NH-])[NH-].C(=O)(C(=O)O)O.[Pt+2]", "cid": 4609, "name": "Compound_4609", "mw": 397.29 }, { "smiles": "C1CCC(C(C1)N)N", "cid": 4610, "name": "Compound_4610", "mw": 114.19 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C#CC=CC(=O)NO", "cid": 4611, "name": "Compound_4611", "mw": 342.38 }, { "smiles": "CC(C)NCC1CCC2=CC(=C(C=C2N1)[N+](=O)[O-])CO", "cid": 4612, "name": "Compound_4612", "mw": 279.34 }, { "smiles": "C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)C3=CC=CC=C3", "cid": 4614, "name": "Compound_4614", "mw": 293.32 }, { "smiles": "C1CN(CCN1CCCN2C3=CC=CC=C3NC2=O)C(C4=CC=CC=C4)C5=CC=CC=C5", "cid": 4615, "name": "Compound_4615", "mw": 426.56 }, { "smiles": "C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O", "cid": 4616, "name": "Compound_4616", "mw": 286.72 }, { "smiles": "CC1CN2CC(=O)NC3=C(C2(O1)C4=CC=CC=C4)C=C(C=C3)Cl", "cid": 4617, "name": "Compound_4617", "mw": 328.8 }, { "smiles": "CCS(=O)CCSP(=O)(OC)OC", "cid": 4618, "name": "Compound_4618", "mw": 246.29 }, { "smiles": "CCC(CC)(C1=CC=CC=C1)C(=O)OCCOCCN(CC)CC", "cid": 4619, "name": "Compound_4619", "mw": 335.49 }, { "smiles": "CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C1O)C", "cid": 4620, "name": "Compound_4620", "mw": 302.46 }, { "smiles": "CC(C)(CC1=CC=CC=C1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC2=CC=CC=C2", "cid": 4621, "name": "Compound_4621", "mw": 467.65 }, { "smiles": "CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC", "cid": 4622, "name": "Compound_4622", "mw": 249.27 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)CON=C(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl", "cid": 4623, "name": "Compound_4623", "mw": 429.13 }, { "smiles": "C1=C(C(=CC(=C1O)O)O)CCN", "cid": 4624, "name": "Compound_4624", "mw": 169.18 }, { "smiles": "C1=CC=C2C(=C1)C(=CC3=CC=CN3)C(=O)N2", "cid": 4625, "name": "Compound_4625", "mw": 210.24 }, { "smiles": "C1C(CN(C1=O)CC(=O)N)O", "cid": 4626, "name": "Compound_4626", "mw": 158.16 }, { "smiles": "CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O", "cid": 4628, "name": "Compound_4628", "mw": 261.23 }, { "smiles": "C1CCN(C1)CC#CCN2CCCC2=O", "cid": 4630, "name": "Compound_4630", "mw": 206.29 }, { "smiles": "CC(C)NCC(COC1=CC=CC=C1OCC=C)O", "cid": 4631, "name": "Compound_4631", "mw": 265.35 }, { "smiles": "COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O", "cid": 4632, "name": "Compound_4632", "mw": 228.25 }, { "smiles": "CCCCOC1=C(C=CC(=C1)C(=O)OCCN(CC)CC)N", "cid": 4633, "name": "Compound_4633", "mw": 308.42 }, { "smiles": "CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O", "cid": 4634, "name": "Compound_4634", "mw": 357.49 }, { "smiles": "CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O", "cid": 4635, "name": "Compound_4635", "mw": 315.37 }, { "smiles": "CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C", "cid": 4636, "name": 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788.88 }, { "smiles": "C1=CC=C(C=C1)CC(=O)NC(=O)N", "cid": 4753, "name": "Compound_4753", "mw": 178.19 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)C", "cid": 4754, "name": "Compound_4754", "mw": 179.22 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N", "cid": 4756, "name": "Compound_4756", "mw": 213.24 }, { "smiles": "C1=CC=C2C(=C1)N=C3C=CC=CC3=N2", "cid": 4757, "name": "Compound_4757", "mw": 180.21 }, { "smiles": "CC(C(=O)NC1C2N(C1=O)C(C(S2)(C)C)C(=O)O)OC3=CC=CC=C3", "cid": 4759, "name": "Compound_4759", "mw": 364.42 }, { "smiles": "C1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O", "cid": 4760, "name": "Compound_4760", "mw": 222.24 }, { "smiles": "CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=N2", "cid": 4761, "name": "Compound_4761", "mw": 240.35 }, { "smiles": "CC1C(OCCN1)C2=CC=CC=C2", "cid": 4762, "name": "Compound_4762", "mw": 177.25 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2", "cid": 4763, "name": "Compound_4763", "mw": 232.24 }, { "smiles": "C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O", "cid": 4764, "name": "Compound_4764", "mw": 318.33 }, { "smiles": "C1=CC(=CC=C1O)S(=O)(=O)O", "cid": 4765, "name": "Compound_4765", "mw": 174.18 }, { "smiles": "C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O", "cid": 4766, "name": "Compound_4766", "mw": 354.38 }, { "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "cid": 4767, "name": "Compound_4767", "mw": 350.46 }, { "smiles": "CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2", "cid": 4768, "name": "Compound_4768", "mw": 303.83 }, { "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+]", "cid": 4769, "name": "Compound_4769", "mw": 388.49 }, { "smiles": "C1=CC=C(C=C1)CCCOC(=O)N", "cid": 4770, "name": "Compound_4770", "mw": 179.22 }, { "smiles": "CC(C)(CC1=CC=CC=C1)N", "cid": 4771, "name": "Compound_4771", "mw": 149.24 }, { "smiles": "CC1=CC=C(CC1)N(CC2=NCCN2)C3=CC(=CC=C3)O", "cid": 4773, "name": "Compound_4773", "mw": 283.38 }, { "smiles": "CC1=CC=C(C=C1)N(CC2=NC=CN2)C3=CC=C(C=C3)O", "cid": 4774, "name": 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"CC1C(C(C(C(O1)OP(=O)(NC(CC(C)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O", "cid": 4802, "name": "Compound_4802", "mw": 543.51 }, { "smiles": "C1=CC=C(C(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)O", "cid": 4805, "name": "Compound_4805", "mw": 295.25 }, { "smiles": "C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3)C(=O)O", "cid": 4806, "name": "Compound_4806", "mw": 403.44 }, { "smiles": "C1=CC=C(C(=C1)C=O)C=O", "cid": 4807, "name": "Compound_4807", "mw": 134.13 }, { "smiles": "CC1CCC2C(C1(CCCCC3(CC4(CCC3C(C4CC5=C(C=CC(=C5)OS(=O)(=O)O)O)(C)C)O)C)O)(CCCC(O2)(C)C)C", "cid": 4808, "name": "Compound_4808", "mw": 650.92 }, { "smiles": "CCC1C(C(=O)NC1=CC2=C(C(=C(N2)C=C3C(=C(C(=CC4=NC(=O)C(=C4C)CC)N3)C)CCC(=O)O)CCC(=O)O)C)C", "cid": 4809, "name": "Compound_4809", "mw": 588.71 }, { "smiles": "CC1=NC(=C(C(=N1)Cl)NC2=NCCN2)OC", "cid": 4810, "name": "Compound_4810", "mw": 241.68 }, { "smiles": "CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C", "cid": 4811, "name": "Compound_4811", "mw": 275.35 }, { "smiles": "CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C", "cid": 4812, "name": "Compound_4812", "mw": 450.71 }, { "smiles": "C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)O", "cid": 4813, "name": "Compound_4813", "mw": 244.25 }, { "smiles": "COC1=C(C=C(C=C1)C(=O)NCC2=CN=CC=C2)C(=O)NCC3=CN=CC=C3", "cid": 4814, "name": "Compound_4814", "mw": 376.42 }, { "smiles": "CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O", "cid": 4815, "name": "Compound_4815", "mw": 310.3 }, { "smiles": "CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C", "cid": 4816, "name": "Compound_4816", "mw": 292.29 }, { "smiles": "CC1=CC=C(C=C1)C(=O)CN2C3=C(CCCC3)SC2=N", "cid": 4817, "name": "Compound_4817", "mw": 286.4 }, { "smiles": "CC1=NC=C(C(=C1O)C=NNC(=O)C2=CC=NC=C2)CO", "cid": 4818, "name": "Compound_4818", "mw": 286.29 }, { "smiles": "CCC1C(COC1=O)CC2=CN=CN2C", "cid": 4819, "name": "Compound_4819", "mw": 208.26 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CC23CCCN2CCC3", "cid": 4820, "name": "Compound_4820", "mw": 272.39 }, { 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"CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3", "cid": 4829, "name": "Compound_4829", "mw": 356.45 }, { "smiles": "C1CCN(CC1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N", "cid": 4830, "name": "Compound_4830", "mw": 375.49 }, { "smiles": "CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)O", "cid": 4831, "name": "Compound_4831", "mw": 303.32 }, { "smiles": "C1CCN(CC1)CCN2C(=O)C3C=CC4=C5C3=C(C2=O)C=CC5C6=C7C4=CC=C8C7=C(C=C6)C(=O)N(C8=O)CCN9CCCCC9", "cid": 4833, "name": "Compound_4833", "mw": 614.75 }, { "smiles": "CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O", "cid": 4835, "name": "Compound_4835", "mw": 517.56 }, { "smiles": "CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3", "cid": 4836, "name": "Compound_4836", "mw": 300.3 }, { "smiles": "C1CNCCN1", "cid": 4837, "name": "Compound_4837", "mw": 86.14 }, { "smiles": "C1CNCCC1S(=O)(=O)O", "cid": 4838, "name": "Compound_4838", "mw": 165.21 }, { "smiles": "CCN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 4839, "name": 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}, { "smiles": "CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C", "cid": 4962, "name": "Compound_4962", "mw": 390.48 }, { "smiles": "CCCSSC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)CCO", "cid": 4963, "name": "Compound_4963", "mw": 356.52 }, { "smiles": "C1=CC(=CC=C1C(=O)CBr)O", "cid": 4964, "name": "Compound_4964", "mw": 215.05 }, { "smiles": "COC1=CC=C(C=C1)C(=O)CBr", "cid": 4965, "name": "Compound_4965", "mw": 229.07 }, { "smiles": "C1=CC(=CC=C1C(=O)CBr)OCC(=O)O", "cid": 4966, "name": "Compound_4966", "mw": 273.08 }, { "smiles": "C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)O", "cid": 4968, "name": "Compound_4968", "mw": 363.37 }, { "smiles": "CC(CC1=CC2=C(C=C1)OCO2)NCC(C3=CC(=C(C=C3)O)O)O", "cid": 4969, "name": "Compound_4969", "mw": 331.37 }, { "smiles": "CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3", "cid": 4970, "name": "Compound_4970", "mw": 353.37 }, { "smiles": "CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C", "cid": 4971, "name": "Compound_4971", "mw": 562.67 }, { "smiles": "CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Co+2]", "cid": 4972, "name": "Compound_4972", "mw": 619.59 }, { "smiles": "CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]", "cid": 4973, "name": "Compound_4973", "mw": 616.5 }, { "smiles": "CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O", "cid": 4974, "name": "Compound_4974", "mw": 793.95 }, { "smiles": "CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(C(C)O)O)O)C)OC(=O)C)OC(=O)C)O)O", "cid": 4975, "name": "Compound_4975", "mw": 809.95 }, { "smiles": "CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13", "cid": 4976, "name": "Compound_4976", "mw": 263.38 }, { "smiles": "CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)O", "cid": 4977, "name": "Compound_4977", "mw": 238.25 }, { "smiles": "CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)CO)O)O)O", "cid": 4978, "name": "Compound_4978", "mw": 520.45 }, { "smiles": "CN(C)CCC1=CNC2=C1C(=CC=C2)O", "cid": 4980, "name": "Compound_4980", "mw": 204.27 }, { "smiles": "CC(C)(C(CC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)OC)O)O", "cid": 4981, "name": "Compound_4981", "mw": 318.32 }, { "smiles": "CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O", "cid": 4982, "name": "Compound_4982", "mw": 461.64 }, { "smiles": "CC1(C([N+](=C(N1O)C2=CC=CC=C2)[O-])(C)C)C", "cid": 4983, "name": "Compound_4983", "mw": 234.3 }, { "smiles": "CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O", "cid": 4984, "name": "Compound_4984", "mw": 471.52 }, { "smiles": "CCC(C(C)C)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=CC=C3)Cl", "cid": 4986, "name": "Compound_4986", "mw": 386.93 }, { "smiles": "CC(C)C(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=CC=C3)Cl", "cid": 4987, "name": "Compound_4987", "mw": 388.9 }, { "smiles": "CC1(CCCC2(C1CCC3(C2C=C4C=C(C(=O)C=C4O3)O)C)C)C", "cid": 4988, "name": "Compound_4988", "mw": 328.45 }, { "smiles": "CN1CCCN=C1C=CC2=CC=CS2", "cid": 4989, "name": "Compound_4989", "mw": 206.31 }, { "smiles": "CNC(=O)OCC1=NC(=CC=C1)COC(=O)NC", "cid": 4990, "name": "Compound_4990", "mw": 253.26 }, { "smiles": "CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2", "cid": 4992, "name": "Compound_4992", "mw": 285.39 }, { "smiles": "CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl", "cid": 4993, "name": "Compound_4993", "mw": 248.72 }, { "smiles": "CCC1(C(=O)C=CNC1=O)CC", "cid": 4994, "name": "Compound_4994", "mw": 167.21 }, { "smiles": "C1=CC(=CN=C1)NC(=O)CCCCCCC(=O)NO", "cid": 4996, "name": "Compound_4996", "mw": 265.31 }, { "smiles": "CC(=CCCC(=CCC1=CNC(=C1)C(=O)O)C)C", "cid": 4997, "name": "Compound_4997", "mw": 247.34 }, { "smiles": "CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC", "cid": 4998, "name": "Compound_4998", "mw": 388.46 }, { "smiles": "C1C(=S)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F", "cid": 4999, "name": "Compound_4999", "mw": 386.8 }, { "smiles": "C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42", "cid": 5002, "name": "Compound_5002", "mw": 383.52 }, { "smiles": "CC1=CC(=C(C=C1)OCC2=NC3=C(C=C(C=C3C=C2)OC)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O", "cid": 5003, "name": "Compound_5003", "mw": 541.51 }, { "smiles": "C1=CC(=C(C2=C1C(=O)C3=C(C=CC(=C3C2=O)O)O)O)O", "cid": 5004, "name": "Compound_5004", "mw": 272.21 }, { "smiles": "CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O", "cid": 5005, "name": "Compound_5005", "mw": 438.52 }, { "smiles": "C1CC2CC3=NC(=NC=C3CC2N(C1)N)N", "cid": 5007, "name": "Compound_5007", "mw": 219.29 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCC3CC4C=C)O", "cid": 5009, "name": "Compound_5009", "mw": 323.44 }, { "smiles": "CCOC(=O)OC(C1CC2CCN1CC2C=C)C3=C4C=C(C=CC4=NC=C3)OC", "cid": 5010, "name": "Compound_5010", "mw": 396.49 }, { "smiles": "C1CN(CCN1)C2=NC3=CC=CC=C3C=C2", "cid": 5011, "name": "Compound_5011", "mw": 213.28 }, { "smiles": "C1CN(CCN1)C2=NC3=C(C=C2)C=C(C=C3)[N+](=O)[O-]", "cid": 5012, "name": "Compound_5012", "mw": 258.28 }, { "smiles": "CN1CCN(CC1)C2=NC3=CC=CC=C3C=C2", "cid": 5013, "name": "Compound_5013", "mw": 227.31 }, { "smiles": "CCC(CC)(CC)CC(=O)NC1=C(C=CC=C1C)C", "cid": 5015, "name": "Compound_5015", "mw": 261.41 }, { "smiles": "C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Br", "cid": 5016, "name": "Compound_5016", "mw": 374.28 }, { "smiles": "CCCCC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3", "cid": 5017, "name": "Compound_5017", "mw": 399.31 }, { "smiles": "CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl", "cid": 5018, "name": "Compound_5018", "mw": 287.79 }, { "smiles": "CCCN1CCC2=C3C1CC4=C(C3=CC(=C2)O)C(=C(C=C4)O)O", "cid": 5019, "name": "Compound_5019", "mw": 311.38 }, { "smiles": "CN1CCC2=C3C1CC4=C(C3=CC(=C2)O)C(=C(C=C4)O)O", "cid": 5020, "name": "Compound_5020", "mw": 283.33 }, { "smiles": "CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)OC)O", "cid": 5021, "name": "Compound_5021", "mw": 281.36 }, { "smiles": "CC(CC1=CC=CC=C1)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O", "cid": 5022, "name": "Compound_5022", "mw": 385.42 }, { "smiles": "C1CNC2CC3=C(C4=CC=CC1=C24)C(=C(C=C3)O)O", "cid": 5023, "name": "Compound_5023", "mw": 253.3 }, { "smiles": "CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)OC)OC", "cid": 5024, "name": "Compound_5024", "mw": 297.4 }, { "smiles": "CC(CC1=CC=CC=C1)NCCCC2=CC=CC=C2", "cid": 5025, "name": "Compound_5025", "mw": 253.39 }, { "smiles": "CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC3=NON=C32)C(=O)OC(C)C", "cid": 5026, "name": "Compound_5026", "mw": 358.35 }, { "smiles": "CC1=CC(=C(C=C1)C(=O)C)NC(C2=C(C=CC=C2Br)Br)C(=O)N", "cid": 5028, "name": "Compound_5028", "mw": 440.14 }, { "smiles": "CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC", "cid": 5029, "name": "Compound_5029", "mw": 359.45 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OC", "cid": 5030, "name": "Compound_5030", "mw": 536.74 }, { "smiles": "CC(C(C1=CC=CC=C1)O)NC", "cid": 5032, "name": "Compound_5032", "mw": 165.24 }, { "smiles": "CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1", "cid": 5033, "name": "Compound_5033", "mw": 364.78 }, { "smiles": "C1=CC2=C(C=C1I)C(=CC3=CC(=C(C(=C3)Br)O)Br)C(=O)N2", "cid": 5034, "name": "Compound_5034", "mw": 520.95 }, { "smiles": "C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O", "cid": 5035, "name": "Compound_5035", "mw": 473.59 }, { "smiles": "C1CC2=C(CC1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O", "cid": 5036, "name": "Compound_5036", "mw": 416.47 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(C)C", "cid": 5037, "name": "Compound_5037", "mw": 245.33 }, { "smiles": "CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O", "cid": 5038, "name": "Compound_5038", "mw": 416.52 }, { "smiles": "CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C", "cid": 5039, "name": "Compound_5039", "mw": 314.41 }, { "smiles": "CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC", "cid": 5040, "name": "Compound_5040", "mw": 914.19 }, { "smiles": "CC(C)OC1=C(N=CC=C1)N(C)C2CCN(CC2)CC3=CC=C(C=C3)I", "cid": 5041, "name": "Compound_5041", "mw": 465.38 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl", "cid": 5042, "name": "Compound_5042", "mw": 370.79 }, { "smiles": "COC1C(OC(C(C1O)O)N2C3=C(C=CC=C3Cl)C4=C5C(=C6C7=C(C(=CC=C7)Cl)NC6=C42)C(=O)NC5=O)CO", "cid": 5043, "name": "Compound_5043", "mw": 570.39 }, { "smiles": "C1=CC=C(C=C1)COC(=O)NCC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N", "cid": 5044, "name": "Compound_5044", "mw": 375.43 }, { "smiles": "C1=CC=C(C=C1)COC(=O)NCC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3O", "cid": 5045, "name": "Compound_5045", "mw": 376.41 }, { "smiles": "C1=CC=C(C=C1)COC(=O)NCC2=CC=C(C=C2)C(=O)NC3=CC=CC(=C3)N", "cid": 5046, "name": "Compound_5046", "mw": 375.43 }, { "smiles": 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"cid": 5475, "name": "Compound_5475", "mw": 410.56 }, { "smiles": "CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O", "cid": 5478, "name": "Compound_5478", "mw": 316.43 }, { "smiles": "CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])C", "cid": 5479, "name": "Compound_5479", "mw": 247.28 }, { "smiles": "CCOC(=O)C1=C(SC2=C1CCN(C2)CC3=CC=CC=C3)N", "cid": 5480, "name": "Compound_5480", "mw": 316.43 }, { "smiles": "CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC=C(C=C6)O)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C", "cid": 5481, "name": "Compound_5481", "mw": 598.69 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC=C3)Cl", "cid": 5482, "name": "Compound_5482", "mw": 387.72 }, { "smiles": "CC(C(=O)NCC(=O)O)S", "cid": 5483, "name": "Compound_5483", "mw": 163.2 }, { "smiles": "CN1CCCC(=C(C2=CC=CS2)C3=CC=CS3)C1", "cid": 5484, "name": "Compound_5484", "mw": 275.44 }, { "smiles": "CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O", "cid": 5486, "name": "Compound_5486", "mw": 440.61 }, { "smiles": "C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl", "cid": 5487, "name": "Compound_5487", "mw": 253.72 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C=NNC(=O)C3=CC=NC=C3", "cid": 5488, "name": "Compound_5488", "mw": 264.29 }, { "smiles": "CC(C)C(C(=O)NC(CC1=CC=CC=C1)CO)NC(=O)C(C)NC(=O)OCC2=CC=CC=C2", "cid": 5489, "name": "Compound_5489", "mw": 455.56 }, { "smiles": "CCN(CC)CCCCCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 5490, "name": "Compound_5490", "mw": 381.51 }, { "smiles": "COC1=CC(=C(C=C1)C=CC2=CC(=CC(=C2)OC)OC)OC", "cid": 5491, "name": "Compound_5491", "mw": 300.35 }, { "smiles": "CCN(CC)CCCCCCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 5494, "name": "Compound_5494", "mw": 395.54 }, { "smiles": "CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2=CC=CC=C2", "cid": 5495, "name": "Compound_5495", "mw": 320.41 }, { "smiles": "C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N", "cid": 5496, "name": "Compound_5496", "mw": 467.52 }, { "smiles": "CCN(CC)C(=O)C1=CN=CC=C1", "cid": 5497, "name": "Compound_5497", "mw": 178.23 }, { "smiles": "CC1=CC=C(C=C1)C(C)OC(=O)C2CCC(C2(C)C)(C)C(=O)O", "cid": 5498, "name": "Compound_5498", "mw": 318.41 }, { "smiles": "CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OCCC(=O)O)C", "cid": 5499, "name": "Compound_5499", "mw": 502.78 }, { "smiles": "CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C3=CN=CC=C3)C", "cid": 5500, "name": "Compound_5500", "mw": 535.81 }, { "smiles": "CCOC(=O)NNC1=NN=CC2=CC=CC=C21", "cid": 5501, "name": "Compound_5501", "mw": 232.24 }, { "smiles": "CCC1C(=NN=C(C2=CC(=C(C=C12)OC)OC)C3=CC(=C(C=C3)OC)OC)C", "cid": 5502, "name": "Compound_5502", "mw": 382.46 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2", "cid": 5503, "name": "Compound_5503", "mw": 311.41 }, { "smiles": "C1CN=C(N1)CC2=CC=CC=C2", "cid": 5504, "name": "Compound_5504", "mw": 160.22 }, { "smiles": "CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C", "cid": 5505, "name": "Compound_5505", "mw": 270.35 }, { "smiles": "CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=C(C=C2)C4CCC3C4", "cid": 5506, "name": "Compound_5506", "mw": 323.46 }, { "smiles": "CC1=C(C=CC(=C1)NC2=CC=CC=C2C(=O)O)Cl", "cid": 5507, "name": "Compound_5507", "mw": 261.71 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O", "cid": 5509, "name": "Compound_5509", "mw": 257.29 }, { "smiles": "CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2", "cid": 5510, "name": "Compound_5510", "mw": 307.42 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2", "cid": 5511, "name": "Compound_5511", "mw": 245.37 }, { "smiles": "CC1=CC(=C(C=C1)O)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2", "cid": 5512, "name": "Compound_5512", "mw": 325.5 }, { "smiles": "CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1", "cid": 5513, "name": "Compound_5513", "mw": 1034.2 }, { "smiles": "CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C", "cid": 5514, "name": "Compound_5514", "mw": 339.37 }, { "smiles": "CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O", "cid": 5515, "name": "Compound_5515", "mw": 421.45 }, { "smiles": "CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 5516, "name": "Compound_5516", "mw": 405.97 }, { "smiles": "C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F", "cid": 5517, "name": "Compound_5517", "mw": 404.35 }, { "smiles": "CC1(C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(Cl)Cl)C", "cid": 5518, "name": "Compound_5518", "mw": 413.81 }, { "smiles": "C1=CC=NC(=C1)CN(CCN(CC2=CC=CC=N2)CC3=CC=CC=N3)CC4=CC=CC=N4", "cid": 5519, "name": "Compound_5519", "mw": 424.55 }, { "smiles": "CP(=O)(C1=CC[NH2+]CC1)[O-]", "cid": 5520, "name": "Compound_5520", "mw": 161.14 }, { "smiles": "CP(=O)(C1=CCNCC1)O", "cid": 5521, "name": "Compound_5521", "mw": 161.14 }, { "smiles": "CCCCNC1=C2C=NN(C2=NC(=C1C(=O)OCC)C)CC", "cid": 5522, "name": "Compound_5522", "mw": 304.39 }, { "smiles": "CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O", "cid": 5523, "name": "Compound_5523", "mw": 263.38 }, { "smiles": "C1CCC2=C(C1)C=CC=C2NC3=NCCN3", "cid": 5524, "name": "Compound_5524", "mw": 215.3 }, { "smiles": "CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)O", "cid": 5525, "name": "Compound_5525", "mw": 430.55 }, { "smiles": "C1CC(CCC1CN)C(=O)O", "cid": 5526, "name": "Compound_5526", "mw": 157.21 }, { "smiles": "COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)OC", "cid": 5527, "name": "Compound_5527", "mw": 327.34 }, { "smiles": "CC12CCC(C1(C)C=O)CC2=O", "cid": 5528, "name": "Compound_5528", "mw": 166.22 }, { "smiles": "CC(=CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)CO", "cid": 5529, "name": "Compound_5529", "mw": 351.36 }, { "smiles": "C1C(C1N)C2=CC=CC=C2", "cid": 5530, "name": "Compound_5530", "mw": 133.19 }, { "smiles": "CCN(CC)C1=CC(=NC2=NC=NN12)C", "cid": 5531, "name": "Compound_5531", "mw": 205.27 }, { "smiles": "C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CC=CC=C3)CC4=CC=CC=C4)CCCCCC(=O)C5CO5", "cid": 5532, "name": "Compound_5532", "mw": 588.71 }, { "smiles": "C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl", "cid": 5533, "name": "Compound_5533", "mw": 371.87 }, { "smiles": "C1CCN(C1)CC#CCN2CCCC2", "cid": 5534, "name": "Compound_5534", "mw": 192.31 }, { "smiles": "C1=CC2=C(C=C(C(=C2N=C1)O)C(=O)NCCN(CCNC(=O)C3=CC(=C4C=CC=NC4=C3O)S(=O)(=O)O)CCNC(=O)C5=CC(=C6C=CC=NC6=C5O)S(=O)(=O)O)S(=O)(=O)O", "cid": 5535, "name": "Compound_5535", "mw": 899.9 }, { "smiles": "CCOC1=CC(=C(C=C1C(=O)CCC(=O)O)OCC)OCC", "cid": 5536, "name": "Compound_5536", "mw": 310.35 }, { "smiles": "CC1=CC(=C(C(=C1)C)N=C2C=C3C4=CC(=C(C=C4CCN3C(=O)N2C)OC)OC)C", "cid": 5537, "name": "Compound_5537", "mw": 405.5 }, { "smiles": "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C", "cid": 5538, "name": "Compound_5538", "mw": 300.44 }, { "smiles": "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)OC2=C(C3=C(C(=C2C)C)OC(CC3)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C", "cid": 5539, "name": "Compound_5539", "mw": 713.14 }, { "smiles": "B(C(CCCSC(=N)N)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)CC)(O)O", "cid": 5540, "name": "Compound_5540", "mw": 491.42 }, { "smiles": "CC(=O)OCC(COC(=O)C)OC(=O)C", "cid": 5541, "name": "Compound_5541", "mw": 218.2 }, { "smiles": "CCCC=CCC=CC=CC=NNN=O", "cid": 5542, "name": "Compound_5542", "mw": 207.28 }, { "smiles": "CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl", "cid": 5543, "name": "Compound_5543", "mw": 304.67 }, { "smiles": "CC12CC(C3(C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC43C)F)O", "cid": 5544, "name": "Compound_5544", "mw": 394.44 }, { "smiles": "CC(CNC(=O)C1=CC=CC=C1)C(=O)OCC(=O)C23C(CC4C2(CC(C5(C4CCC6=CC(=O)C=CC65C)F)O)C)OC(O3)(C)C", "cid": 5545, "name": "Compound_5545", "mw": 623.72 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N", "cid": 5546, "name": "Compound_5546", "mw": 253.27 }, { "smiles": "C#CC(C=CCCCCCCCCCCC=CCCCCCCCC(C#CC#CC#CCO)O)O", "cid": 5547, "name": "Compound_5547", "mw": 478.72 }, { "smiles": "C#CC(C=CCCCCCCCCCCC=CCCCCCCCCC(C#CC#CC#CCO)O)O", "cid": 5548, "name": "Compound_5548", "mw": 492.74 }, { "smiles": "C#CC(C=CCCCCCCCCC=CCCCCCCCCC(C#CC#CC#CCO)O)O", "cid": 5549, "name": "Compound_5549", "mw": 464.69 }, { "smiles": "C#CC(C=CCCCCCCCCCCCCC=CCCCCCCCCCCCCCCC(C#CC#CC#CCO)O)O", "cid": 5550, "name": "Compound_5550", "mw": 604.96 }, { "smiles": "C#CC(C=CCCCCCCCCCC=CC#CCCCCCCC(C#CC#CC#CCO)O)O", "cid": 5551, "name": "Compound_5551", "mw": 474.69 }, { "smiles": "C#CC(C=CCCCCCCCCCC=CC#CCCCCCCCCC(C#CC#CC#CCO)O)O", "cid": 5552, "name": "Compound_5552", "mw": 502.74 }, { "smiles": "C#CC(C=CCCCCCCCCCC=CC#CCCCCCCCCCC#CC#CC#CCO)O", "cid": 5553, "name": "Compound_5553", "mw": 486.74 }, { "smiles": "C#CC=CC(CCCCCCCCCC=CCCCCCCCCCCCC(C#CC#CC#CCO)O)O", "cid": 5554, "name": "Compound_5554", "mw": 520.8 }, { "smiles": "C#CC(C=CCCCCCCCCCCCCC=CCCCCCCCCCC=CC#CC(=O)O)O", "cid": 5555, "name": "Compound_5555", "mw": 496.78 }, { "smiles": "CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl", "cid": 5556, "name": "Compound_5556", "mw": 343.22 }, { "smiles": "CCOC1C(C(C(O1)C(COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O", "cid": 5557, "name": "Compound_5557", "mw": 478.59 }, { "smiles": "C(Br)(Br)Br", "cid": 5558, "name": "Compound_5558", "mw": 252.73 }, { "smiles": "CCC(C)C(=O)OC1(C2(C3CCC4(C(C3(CO1)C(C(C2OC(=O)C)OC(=O)C)O)C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)O)C)C)C", "cid": 5559, "name": "Compound_5559", "mw": 672.77 }, { "smiles": "C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl", "cid": 5560, "name": "Compound_5560", "mw": 380.66 }, { "smiles": "C(CCl)N(CCCl)CCCl", "cid": 5561, "name": "Compound_5561", "mw": 204.53 }, { "smiles": "CC(C=C(C)C=CC(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C", "cid": 5562, "name": "Compound_5562", "mw": 302.37 }, { "smiles": "C(C(Cl)(Cl)Cl)OP(=O)(O)O", "cid": 5563, "name": "Compound_5563", "mw": 229.38 }, { "smiles": "C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl", "cid": 5564, "name": "Compound_5564", "mw": 289.54 }, { "smiles": "C(CNCCNCCN)N", "cid": 5565, "name": "Compound_5565", "mw": 146.24 }, { "smiles": "CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F", "cid": 5566, "name": "Compound_5566", "mw": 407.51 }, { "smiles": 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{ "smiles": "COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N", "cid": 5578, "name": "Compound_5578", "mw": 290.32 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CCN2)O)O", "cid": 5581, "name": "Compound_5581", "mw": 345.4 }, { "smiles": "CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC", "cid": 5583, "name": "Compound_5583", "mw": 369.43 }, { "smiles": "CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C", "cid": 5584, "name": "Compound_5584", "mw": 294.44 }, { "smiles": "CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C", "cid": 5585, "name": "Compound_5585", "mw": 228.25 }, { "smiles": "C1CC2CC1C3C2CN(C3)NC(=O)C4=CC(=C(C=C4)Cl)S(=O)(=O)N", "cid": 5586, "name": "Compound_5586", "mw": 369.87 }, { "smiles": "CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2", "cid": 5587, "name": "Compound_5587", "mw": 255.37 }, { "smiles": "CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3", "cid": 5588, "name": "Compound_5588", "mw": 278.4 }, { "smiles": "CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C", "cid": 5589, "name": "Compound_5589", "mw": 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"CSC1=NC=NC2=C1NC=N2", "cid": 5778, "name": "Compound_5778", "mw": 166.21 }, { "smiles": "C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O", "cid": 5779, "name": "Compound_5779", "mw": 150.13 }, { "smiles": "C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O", "cid": 5780, "name": "Compound_5780", "mw": 182.17 }, { "smiles": "C1(=O)C(=O)NC(=O)NC1=O", "cid": 5781, "name": "Compound_5781", "mw": 142.07 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)O", "cid": 5782, "name": "Compound_5782", "mw": 259.9 }, { "smiles": "C1=CC(=C(C(=C1C(=O)O)Cl)Cl)Cl", "cid": 5783, "name": "Compound_5783", "mw": 225.46 }, { "smiles": "C1=CC(=C(C=C1Cl)C(=O)O)Cl", "cid": 5784, "name": "Compound_5784", "mw": 191.01 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C(=O)O", "cid": 5786, "name": "Compound_5786", "mw": 225.46 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C(=O)O", "cid": 5787, "name": "Compound_5787", "mw": 191.01 }, { "smiles": "CC1=CC(=C(C=C1)C(=O)O)O", "cid": 5788, "name": "Compound_5788", "mw": 152.15 }, { "smiles": "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O", "cid": 5789, "name": "Compound_5789", "mw": 242.23 }, { "smiles": "C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)O", "cid": 5790, "name": "Compound_5790", "mw": 246.19 }, { "smiles": "CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.Cl", "cid": 5791, "name": "Compound_5791", "mw": 275.78 }, { "smiles": "C1=CC=C(C=C1)C(C2=NC3=CC=CC=C3N2)O", "cid": 5792, "name": "Compound_5792", "mw": 224.26 }, { "smiles": "C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O", "cid": 5793, "name": "Compound_5793", "mw": 180.16 }, { "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "cid": 5794, "name": "Compound_5794", "mw": 338.44 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.Cl", "cid": 5795, "name": "Compound_5795", "mw": 272.78 }, { "smiles": "CCOCCOCCOC(C)OC1=CC2=C(C=C1)OCO2", "cid": 5796, "name": "Compound_5796", "mw": 298.34 }, { "smiles": "C[N+]1=CC=CC=C1C=NO.[Cl-]", "cid": 5797, "name": "Compound_5797", "mw": 172.62 }, { "smiles": "C1=CC=C2C(=C1)NC=N2", "cid": 5798, "name": "Compound_5798", "mw": 118.14 }, { "smiles": "C1CN1C2=NC(=NC(=N2)N3CC3)N4CC4", "cid": 5799, "name": "Compound_5799", "mw": 204.24 }, { "smiles": "C1=CC=C(C(=C1)N)O.Cl", "cid": 5800, "name": "Compound_5800", "mw": 145.59 }, { "smiles": "C1=CC=C(C(=C1)N)O", "cid": 5801, "name": "Compound_5801", "mw": 109.13 }, { "smiles": "C1=C(C(=O)NC(=O)N1)Br", "cid": 5802, "name": "Compound_5802", "mw": 190.98 }, { "smiles": "C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)O)I)I)O", "cid": 5803, "name": "Compound_5803", "mw": 621.93 }, { "smiles": "C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CCC(=O)O)I)I)O", "cid": 5804, "name": "Compound_5804", "mw": 635.96 }, { "smiles": "CC(C)NCC(C1=CC(=C(C=C1)Cl)Cl)O.Cl", "cid": 5805, "name": "Compound_5805", "mw": 284.61 }, { "smiles": "CC(C)NCC(C1=CC(=C(C=C1)Cl)Cl)O", "cid": 5806, "name": "Compound_5806", "mw": 248.15 }, { "smiles": "CC(C)NCC(C1=CC(=C(C=C1)O)O)O.Cl", "cid": 5807, "name": "Compound_5807", "mw": 247.72 }, { "smiles": "CC(C)NC[C@H](C1=CC(=C(C=C1)O)O)O", "cid": 5808, "name": "Compound_5808", "mw": 211.26 }, { "smiles": "CN1[C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4", "cid": 5809, "name": "Compound_5809", "mw": 303.36 }, { "smiles": "C1[C@H](CN[C@@H]1C(=O)O)O", "cid": 5810, "name": "Compound_5810", "mw": 131.13 }, { "smiles": "C1=C(C=C(C=C1Cl)Cl)C(=O)O", "cid": 5811, "name": "Compound_5811", "mw": 191.01 }, { "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)C(=O)O", "cid": 5812, "name": "Compound_5812", "mw": 225.46 }, { "smiles": "C1=CC(=C(C=C1C(CN)O)O)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 5813, "name": "Compound_5813", "mw": 319.27 }, { "smiles": "C1=CC(=C(C=C1[C@@H](CN)O)O)O", "cid": 5814, "name": "Compound_5814", "mw": 169.18 }, { "smiles": "CNC[C@@H](C1=CC(=C(C=C1)O)O)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 5815, "name": "Compound_5815", "mw": 333.29 }, { "smiles": "CNC[C@@H](C1=CC(=C(C=C1)O)O)O", "cid": 5816, "name": "Compound_5816", "mw": 183.21 }, { "smiles": "C1=CC(=C(C=C1C(=O)O)Cl)Cl", "cid": 5817, "name": "Compound_5817", "mw": 191.01 }, { "smiles": "C1=C(NC=N1)CCN.Cl.Cl", "cid": 5818, "name": "Compound_5818", "mw": 184.07 }, { "smiles": "C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N", "cid": 5819, "name": "Compound_5819", "mw": 776.87 }, { "smiles": "C1=CC=C(C=C1)CN(CCCl)CC2=CC=CC=C2", "cid": 5820, "name": "Compound_5820", "mw": 259.78 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O.Br", "cid": 5821, "name": "Compound_5821", "mw": 356.26 }, { "smiles": "C1=CC(=CC=C1NC(=O)N=C(N)N)[N+](=O)[O-].Cl", "cid": 5822, "name": "Compound_5822", "mw": 259.65 }, { "smiles": "C1=CC(=CC=C1NC(=O)N=C(N)N)[N+](=O)[O-]", "cid": 5823, "name": "Compound_5823", "mw": 223.19 }, { "smiles": "CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]", "cid": 5824, "name": "Compound_5824", "mw": 334.39 }, { "smiles": "C[C@@H](CC1=CC=CC=C1)N.C[C@@H](CC1=CC=CC=C1)N.OS(=O)(=O)O", "cid": 5825, "name": "Compound_5825", "mw": 368.5 }, { "smiles": "C[C@@H](CC1=CC=CC=C1)N", "cid": 5826, "name": "Compound_5826", "mw": 135.21 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OC", "cid": 5827, "name": "Compound_5827", "mw": 165.19 }, { "smiles": "C1=CC(=CC=C1N)O.Cl", "cid": 5828, "name": "Compound_5828", "mw": 145.59 }, { "smiles": "CN(C)CN(C)C", "cid": 5829, "name": "Compound_5829", "mw": 102.18 }, { "smiles": "CN(C)CSC(=S)N(C)C", "cid": 5830, "name": "Compound_5830", "mw": 178.33 }, { "smiles": "C[N+](C)(C)CCOC(=O)N.[Cl-]", "cid": 5831, "name": "Compound_5831", "mw": 182.65 }, { "smiles": "CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C", "cid": 5832, "name": "Compound_5832", "mw": 340.46 }, { "smiles": "CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C", "cid": 5833, "name": "Compound_5833", "mw": 416.58 }, { "smiles": "CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O", "cid": 5834, "name": "Compound_5834", "mw": 402.49 }, { "smiles": "CN1CC[C@]23[C@@H]4[C@@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O", "cid": 5836, "name": "Compound_5836", "mw": 299.37 }, { "smiles": "CCC1CC[Si](CC12C(=O)NC(=O)NC2=O)(C)C", "cid": 5837, "name": "Compound_5837", "mw": 268.39 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2", "cid": 5838, "name": "Compound_5838", "mw": 236.27 }, { "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O", "cid": 5839, "name": "Compound_5839", "mw": 360.45 }, { "smiles": "C[Si]1(CCCC2(C1)C(=O)NC(=O)NC2=O)C", "cid": 5840, "name": "Compound_5840", "mw": 240.34 }, { "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)CC=C", "cid": 5842, "name": "Compound_5842", "mw": 208.22 }, { "smiles": "C1CCC2(CC1)C(=O)NC(=O)NC2=O", "cid": 5843, "name": "Compound_5843", "mw": 196.21 }, { "smiles": "C1CN1P2(=NP(=NP(=N2)(N3CC3)N4CC4)(N5CC5)N6CC6)N7CC7", "cid": 5845, "name": "Compound_5845", "mw": 387.31 }, { "smiles": "CC1CC[Si](CC12C(=O)NC(=O)NC2=O)(C)C", "cid": 5846, "name": "Compound_5846", "mw": 254.36 }, { "smiles": "C[Si]1(CCCCC2(C1)C(=O)NC(=O)NC2=O)C", "cid": 5847, "name": "Compound_5847", "mw": 254.36 }, { 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"smiles": "CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)O", "cid": 5858, "name": "Compound_5858", "mw": 302.46 }, { "smiles": "CN(C)S(=O)(=O)C1=CC=C(C=C1)OP(=S)(OC)OC", "cid": 5859, "name": "Compound_5859", "mw": 325.35 }, { "smiles": "C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[N+](=O)([O-])[O-]", "cid": 5860, "name": "Compound_5860", "mw": 366.41 }, { "smiles": "C([C@@H](C(=O)O)N)S", "cid": 5862, "name": "Compound_5862", "mw": 121.16 }, { "smiles": "CC(=O)OCC(=O)[C@]1([C@@H](CC2[C@@]1(C[C@@H]([C@]3(C2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)Cl)O", "cid": 5863, "name": "Compound_5863", "mw": 472.91 }, { "smiles": "C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O", "cid": 5864, "name": "Compound_5864", "mw": 366.5 }, { "smiles": "C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C", "cid": 5865, "name": "Compound_5865", "mw": 358.43 }, { "smiles": "C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O", "cid": 5866, "name": "Compound_5866", "mw": 364.48 }, { "smiles": "C[C@]12CC[C@H](C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O", "cid": 5867, "name": "Compound_5867", "mw": 362.47 }, { "smiles": "C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)COC(=O)CCC(=O)O)C", "cid": 5869, "name": "Compound_5869", "mw": 432.56 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O", "cid": 5870, "name": "Compound_5870", "mw": 270.37 }, { "smiles": "CN1[C@@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC.Cl", "cid": 5871, "name": "Compound_5871", "mw": 339.82 }, { "smiles": "CN1[C@@H]2CC[C@@H]1[C@H](C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC", "cid": 5872, "name": "Compound_5872", "mw": 303.36 }, { "smiles": "CC(CN1CCC(CC1)(C2=CC=CC=C2)O)N(C3=CC=CC=C3)C(=O)C4=CC=CO4.Cl", "cid": 5873, "name": "Compound_5873", "mw": 440.97 }, { "smiles": "CC(CN1CCC(CC1)(C2=CC=CC=C2)O)N(C3=CC=CC=C3)C(=O)C4=CC=CO4", "cid": 5874, "name": "Compound_5874", "mw": 404.51 }, { "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C)F", "cid": 5875, "name": "Compound_5875", "mw": 392.47 }, { "smiles": "C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C4=CC(=O)C=C[C@]34C)F)O", "cid": 5876, "name": "Compound_5876", "mw": 378.44 }, { "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O", "cid": 5877, "name": "Compound_5877", "mw": 416.51 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C", "cid": 5878, "name": "Compound_5878", "mw": 306.45 }, { "smiles": "C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O", "cid": 5879, "name": "Compound_5879", "mw": 290.45 }, { "smiles": "C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O", "cid": 5880, "name": "Compound_5880", "mw": 290.45 }, { 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"mw": 256.39 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32", "cid": 5889, "name": "Compound_5889", "mw": 278.35 }, { "smiles": "CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)N)N", "cid": 5890, "name": "Compound_5890", "mw": 1031.19 }, { "smiles": "CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@@H](CC4=CC=C(C=C4)OC)N)O", "cid": 5891, "name": "Compound_5891", "mw": 471.52 }, { "smiles": "C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N", "cid": 5892, "name": "Compound_5892", "mw": 663.43 }, { "smiles": "C1=C2C(=CC(=C1Cl)Cl)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O", "cid": 5894, "name": "Compound_5894", "mw": 319.14 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)NO", "cid": 5895, "name": "Compound_5895", "mw": 197.24 }, { "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)O", "cid": 5896, "name": "Compound_5896", "mw": 239.27 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2", "cid": 5897, "name": "Compound_5897", "mw": 223.27 }, { "smiles": "CN1CC(C2=CC(=O)C(=O)C=C21)O", "cid": 5898, "name": "Compound_5898", "mw": 179.17 }, { "smiles": "C1=C(C(=O)NC(=O)N1)C(F)(F)F", "cid": 5899, "name": "Compound_5899", "mw": 180.08 }, { "smiles": "C1=NN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O", "cid": 5901, "name": "Compound_5901", "mw": 245.19 }, { "smiles": "CCN(CC)CCNC(C1=CC=CC=C1)C(=O)OCCC(C)C", "cid": 5902, "name": "Compound_5902", "mw": 320.48 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C", "cid": 5903, "name": "Compound_5903", "mw": 570.71 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C", "cid": 5904, "name": "Compound_5904", "mw": 334.4 }, { "smiles": "C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CO)O", "cid": 5905, "name": "Compound_5905", "mw": 354.1 }, { "smiles": "C[C@@H]([C@@H](C1=CC(=CC=C1)O)O)N", "cid": 5906, "name": "Compound_5906", "mw": 167.21 }, { "smiles": "CCN(CC)CCN(CCC(C)C)C(=O)N(C(C)C)C(C)C", "cid": 5907, "name": "Compound_5907", "mw": 313.53 }, { "smiles": "CC[Hg+].C1=CC=C(C(=C1)C(=O)[O-])[S-].[Na+]", "cid": 5908, "name": "Compound_5908", "mw": 404.82 }, { "smiles": "CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C.Cl", "cid": 5909, "name": "Compound_5909", "mw": 244.72 }, { "smiles": "CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C", "cid": 5910, "name": "Compound_5910", "mw": 208.26 }, { "smiles": "C[N+]1(CCN(CC1)C2=CC=CC=C2)C.[I-]", "cid": 5911, "name": "Compound_5911", "mw": 318.2 }, { "smiles": "CN(C)CCCSC1=CC=CC=C1NC(=O)C=CC2=CC=CC=C2.Cl", "cid": 5912, "name": "Compound_5912", "mw": 376.95 }, { "smiles": "CN(C)CCCSC1=CC=CC=C1NC(=O)C=CC2=CC=CC=C2", "cid": 5913, "name": "Compound_5913", "mw": 340.49 }, { "smiles": "C1C(=NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-])[O-].[Na+]", "cid": 5915, "name": "Compound_5915", "mw": 260.14 }, { "smiles": "CC1=C(C=CC(=C1)N(C)C)N=NC2=CC=CC=C2", "cid": 5916, "name": "Compound_5916", "mw": 239.32 }, { "smiles": "C1CCC2=NN=NN2CC1", "cid": 5917, "name": "Compound_5917", "mw": 138.17 }, { "smiles": "C1=CN=CC(=C1N)N", "cid": 5918, "name": "Compound_5918", "mw": 109.13 }, { "smiles": "C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O", "cid": 5920, "name": "Compound_5920", "mw": 650.98 }, { "smiles": "CCN(CC)N=O", "cid": 5921, "name": "Compound_5921", "mw": 102.14 }, { "smiles": "C1=CN=CC=C1C(=O)O", "cid": 5922, "name": "Compound_5922", "mw": 123.11 }, { "smiles": "C1=CC(=C(C=C1C(CN)O)O)O.Cl", "cid": 5923, "name": "Compound_5923", "mw": 205.64 }, { "smiles": "CNCC(C1=CC(=C(C=C1)O)O)O.Cl", "cid": 5924, "name": "Compound_5924", "mw": 219.67 }, { "smiles": "C1=CC=C(C=C1)CN(CCCl)CC2=CC=CC=C2.Cl", "cid": 5925, "name": "Compound_5925", "mw": 296.24 }, { "smiles": "C[N+](C)(C)CC#CCOC(=O)NC1=CC(=CC=C1)Cl.[Cl-]", "cid": 5926, "name": "Compound_5926", "mw": 317.22 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.OS(=O)(=O)O", "cid": 5927, "name": "Compound_5927", "mw": 676.83 }, { "smiles": "C1=CC=C(C=C1)CN(CCCl)CCCl", "cid": 5928, "name": "Compound_5928", "mw": 232.15 }, { "smiles": "CC(CC1=CC=CC=C1)NN", "cid": 5929, "name": "Compound_5929", "mw": 150.22 }, { "smiles": "CNC1=CC=C(C=C1)O.CNC1=CC=C(C=C1)O.OS(=O)(=O)O", "cid": 5930, "name": "Compound_5930", "mw": 344.39 }, { "smiles": "CNC1=CC=C(C=C1)O", "cid": 5931, "name": "Compound_5931", "mw": 123.15 }, { "smiles": "C1=CC=C(C=C1)N=C(N)N=C(N)N.Cl", "cid": 5932, "name": "Compound_5932", "mw": 213.67 }, { "smiles": "C1=CC=C(C=C1)[Hg].[N+](=O)(O)[O-]", "cid": 5933, "name": "Compound_5933", "mw": 340.71 }, { "smiles": "CC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N(C)C", "cid": 5934, "name": "Compound_5934", "mw": 239.32 }, { "smiles": "CN(CCCl)CCCl.Cl", "cid": 5935, "name": "Compound_5935", "mw": 192.52 }, { "smiles": "CC(C)OP(=O)(OC(C)C)F", "cid": 5936, "name": "Compound_5936", "mw": 184.15 }, { "smiles": "CC(CCC(C)OS(=O)(=O)C)OS(=O)(=O)C", "cid": 5937, "name": "Compound_5937", "mw": 274.36 }, { "smiles": "C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-]", "cid": 5938, "name": "Compound_5938", "mw": 362.19 }, { "smiles": "C(=NC(=N)N)(N)N", "cid": 5939, "name": "Compound_5939", "mw": 101.11 }, { "smiles": "C(CSC(=N)N)N.Br.Br", "cid": 5940, "name": "Compound_5940", "mw": 281.02 }, { "smiles": "C(CSSCCN)N.Cl.Cl", "cid": 5941, "name": "Compound_5941", "mw": 225.21 }, { "smiles": "C(CN)CNCCCN", "cid": 5942, "name": "Compound_5942", "mw": 131.22 }, { "smiles": "C(Cl)(Cl)(Cl)Cl", "cid": 5943, "name": "Compound_5943", "mw": 153.82 }, { "smiles": "C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)OC2=O)C)O3", "cid": 5944, "name": "Compound_5944", "mw": 196.2 }, { "smiles": "C[Si](C)(C1=CC=CC=C1)O[Si](C)(C)C2=CC=CC=C2", "cid": 5945, "name": "Compound_5945", "mw": 286.52 }, { "smiles": "CC[N+](CC)(CC)CC.[Cl-]", "cid": 5946, "name": "Compound_5946", "mw": 165.71 }, { "smiles": "CCCC[SnH](CCCC)CCCC", "cid": 5948, "name": "Compound_5948", "mw": 291.07 }, { "smiles": "C[C@@H](C(=O)O)N", "cid": 5950, "name": "Compound_5950", "mw": 89.09 }, { "smiles": "C([C@@H](C(=O)O)N)O", "cid": 5951, "name": "Compound_5951", "mw": 105.09 }, { "smiles": "CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C", "cid": 5952, "name": "Compound_5952", "mw": 372.51 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3CC4CCN3C[C@@H]4C=C)O", "cid": 5953, "name": "Compound_5953", "mw": 324.42 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32", "cid": 5954, "name": "Compound_5954", "mw": 228.29 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-]", "cid": 5955, "name": "Compound_5955", "mw": 190.16 }, { "smiles": "C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=CC=C4)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N", "cid": 5956, "name": "Compound_5956", "mw": 1040.24 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N", "cid": 5957, "name": "Compound_5957", "mw": 507.18 }, { "smiles": "C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O", "cid": 5958, "name": "Compound_5958", "mw": 260.13 }, { "smiles": "C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]", "cid": 5959, "name": "Compound_5959", "mw": 323.13 }, { "smiles": "C([C@@H](C(=O)O)N)C(=O)O", "cid": 5960, "name": "Compound_5960", "mw": 133.1 }, { "smiles": "C(CC(=O)N)[C@@H](C(=O)O)N", "cid": 5961, "name": "Compound_5961", "mw": 146.15 }, { "smiles": "C(CCN)C[C@@H](C(=O)O)N", "cid": 5962, "name": "Compound_5962", "mw": 146.19 }, { "smiles": "C[N+](C)(C)CC1=CC=CC=C1.[Cl-]", "cid": 5963, "name": "Compound_5963", "mw": 185.7 }, { "smiles": "CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C.[Br-].[Br-]", "cid": 5965, "name": "Compound_5965", "mw": 716.6 }, { "smiles": "CC(=O)O.CC(=O)O.C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl", "cid": 5967, "name": "Compound_5967", "mw": 625.56 }, { "smiles": "C1=C[N+](=CC=C1C=NO)CCC[N+]2=CC=C(C=C2)C=NO.[Br-].[Br-]", "cid": 5968, "name": "Compound_5968", "mw": 446.14 }, { "smiles": "C[N+](C)(C)CC(CC(=O)O)O.[Cl-]", "cid": 5970, "name": "Compound_5970", "mw": 197.66 }, { "smiles": "C=CCN=C=S", "cid": 5971, "name": "Compound_5971", "mw": 99.16 }, { "smiles": "C(CCC(=O)O)CCNC(=O)CCC(=O)NCCCCCC(=O)O", "cid": 5973, "name": "Compound_5973", "mw": 344.41 }, { "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]", "cid": 5974, "name": "Compound_5974", "mw": 364.46 }, { "smiles": "CN(C)N", "cid": 5976, "name": "Compound_5976", "mw": 60.1 }, { "smiles": "CC(C)(C(Cl)(Cl)Cl)O", "cid": 5977, "name": "Compound_5977", "mw": 177.46 }, { "smiles": "CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O", "cid": 5978, 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"cid": 6093, "name": "Compound_6093", "mw": 214.21 }, { "smiles": "CC1=C(C(=NC=C1CO)C)O", "cid": 6094, "name": "Compound_6094", "mw": 153.18 }, { "smiles": "C1COCCN1CCNC(=O)C2=NC3=C(N=C(N=C3N=C2N)C4=CC=CC=C4)N", "cid": 6095, "name": "Compound_6095", "mw": 394.44 }, { "smiles": "CN1C(=O)CC2=CC=CC=C21", "cid": 6096, "name": "Compound_6096", "mw": 147.18 }, { "smiles": "C1=CC=C2C(=C1)C(C(=O)N2)O", "cid": 6097, "name": "Compound_6097", "mw": 149.15 }, { "smiles": "CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O", "cid": 6098, "name": "Compound_6098", "mw": 435.89 }, { "smiles": "CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]", "cid": 6099, "name": "Compound_6099", "mw": 319.86 }, { "smiles": "CC[N+](C)(C)CC1=CC=CC=C1Br.CC1=CC=C(C=C1)S(=O)(=O)[O-]", "cid": 6100, "name": "Compound_6100", "mw": 414.37 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)O", "cid": 6101, "name": "Compound_6101", "mw": 172.2 }, { "smiles": "CNCC(C1=CC(=CC=C1)O)O.Cl", "cid": 6102, "name": 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"C[C@@]12CC[NH+]([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C.C[C@@]12CC[NH+]([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C.[O-]S(=O)(=O)[O-]", "cid": 6150, "name": "Compound_6150", "mw": 648.78 }, { "smiles": "CCC(C)C(C)(COC(=O)N)COC(=O)N", "cid": 6151, "name": "Compound_6151", "mw": 232.28 }, { "smiles": "CC1CCCC2(C1)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F", "cid": 6152, "name": "Compound_6152", "mw": 331.47 }, { "smiles": "C1CCCC2(CC1)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F", "cid": 6153, "name": "Compound_6153", "mw": 331.47 }, { "smiles": "CC(C)(C)C1CCC2(CC1)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F", "cid": 6154, "name": "Compound_6154", "mw": 373.56 }, { "smiles": "CC1CCC2(CC1)CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", "cid": 6155, "name": "Compound_6155", "mw": 367.94 }, { "smiles": "CC1CCC2(CC1)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F", "cid": 6156, "name": "Compound_6156", "mw": 331.47 }, { "smiles": "C1CCC2(CC1)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F.Cl", "cid": 6157, "name": "Compound_6157", "mw": 353.91 }, { "smiles": 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"CC[N+](CC)(CC)C1CC[C@]2(C(C1)CC[C@@H]3C2CC[C@]4(C3CCC4[N+](CC)(CC)CC)C)C.[I-].[I-]", "cid": 6187, "name": "Compound_6187", "mw": 714.64 }, { "smiles": "CC[N+](C)(CC)[C@@H]1CC[C@]2(C(C1)CC[C@@H]3C2CC[C@]4(C3CC[C@H]4[N+](C)(CC)CC)C)C.[I-].[I-]", "cid": 6189, "name": "Compound_6189", "mw": 686.59 }, { "smiles": "C1=CC(=C(C(=C1)O)[N+](=O)[O-])[N+](=O)[O-]", "cid": 6191, "name": "Compound_6191", "mw": 184.11 }, { "smiles": "C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3C2CC[C@]4(C3CC[C@H]4[N+](C)(C)C)C)[N+](C)(C)C.[I-].[I-]", "cid": 6192, "name": "Compound_6192", "mw": 630.48 }, { "smiles": "C1=C(C(=O)NC(=O)N1)N(CCCl)CCCl", "cid": 6194, "name": "Compound_6194", "mw": 252.1 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C=O", "cid": 6195, "name": "Compound_6195", "mw": 156.18 }, { "smiles": "CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O", "cid": 6196, "name": "Compound_6196", "mw": 401.44 }, { "smiles": "C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C", "cid": 6197, "name": "Compound_6197", "mw": 281.35 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CCN.Cl", "cid": 6198, "name": "Compound_6198", "mw": 226.71 }, { "smiles": "C1=CC(=O)OC2=CC3=C(C=CO3)C=C21", "cid": 6199, "name": "Compound_6199", "mw": 186.17 }, { "smiles": "C1=CC(=CC=C1C=O)C2=CC=C(C=C2)C=O", "cid": 6200, "name": "Compound_6200", "mw": 210.23 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)C=O", "cid": 6201, "name": "Compound_6201", "mw": 156.18 }, { "smiles": "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-]", "cid": 6202, "name": "Compound_6202", "mw": 337.28 }, { "smiles": "CC1=CC=CC=C1OCC[N+](C)(C)C.[Br-]", "cid": 6203, "name": "Compound_6203", "mw": 274.2 }, { "smiles": "CCSCCC(C(=O)O)N", "cid": 6205, "name": "Compound_6205", "mw": 163.24 }, { "smiles": "CC(=O)NN=CC1=CC=C(O1)[N+](=O)[O-]", "cid": 6206, "name": "Compound_6206", "mw": 197.15 }, { "smiles": "C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O", "cid": 6207, "name": "Compound_6207", "mw": 380.35 }, { "smiles": "COC1=CC=C(O1)C=O", "cid": 6208, "name": "Compound_6208", "mw": 126.11 }, { "smiles": "C[N+](C)(C)CCO.[Cl-]", "cid": 6209, "name": "Compound_6209", "mw": 139.63 }, { "smiles": "CC1=CC(=NN1)C", "cid": 6210, "name": "Compound_6210", "mw": 96.13 }, { "smiles": "C1C(=O)NC(=O)NC1=O", "cid": 6211, "name": "Compound_6211", "mw": 128.09 }, { "smiles": "C(Cl)(Cl)Cl", "cid": 6212, "name": "Compound_6212", "mw": 119.38 }, { "smiles": "CS(=O)(=O)C", "cid": 6213, "name": "Compound_6213", "mw": 94.14 }, { "smiles": "C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl", "cid": 6214, "name": "Compound_6214", "mw": 236.74 }, { "smiles": "C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O", "cid": 6215, "name": "Compound_6215", "mw": 452.49 }, { "smiles": "CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)OC(=O)C)O", "cid": 6216, "name": "Compound_6216", "mw": 478.51 }, { "smiles": "C[C@]12CCC(=CC1=CCC3C2CC[C@]4(C3CC[C@]4(C)O)C)OC5CCCC5", "cid": 6217, "name": "Compound_6217", "mw": 370.58 }, { "smiles": "CCN(CC)CCC(=O)OC1(CCCCC1)C2CCCCC2.Cl", "cid": 6218, "name": "Compound_6218", "mw": 345.96 }, { "smiles": "CCN(CC)CCC(=O)OC1(CCCCC1)C2CCCCC2", "cid": 6219, "name": "Compound_6219", "mw": 309.49 }, { "smiles": "CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(=C4)OC5CCCC5)C)C", "cid": 6220, "name": "Compound_6220", "mw": 382.59 }, { "smiles": "C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C", "cid": 6221, "name": "Compound_6221", "mw": 384.65 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=C(C=C2)OC)(C3=CC=CC=C3)O", "cid": 6222, "name": "Compound_6222", "mw": 419.57 }, { "smiles": "CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O", "cid": 6223, "name": "Compound_6223", "mw": 326.4 }, { "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Na+].[Na+].[Na+]", "cid": 6224, "name": "Compound_6224", "mw": 258.07 }, { "smiles": "CC[N+](CC)(CC)CC.[I-]", "cid": 6225, "name": "Compound_6225", "mw": 257.16 }, { "smiles": "C(C(=O)O)Br", "cid": 6227, "name": "Compound_6227", "mw": 138.95 }, { "smiles": "CN(C)C=O", "cid": 6228, "name": "Compound_6228", "mw": 73.09 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34", "cid": 6230, "name": "Compound_6230", "mw": 298.43 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4", "cid": 6231, "name": "Compound_6231", "mw": 298.43 }, { "smiles": "CC1=CC=C(C=C1)S(=NC2=CC=CC=C2)(=O)O", "cid": 6232, "name": "Compound_6232", "mw": 247.32 }, { "smiles": "C1=CC(=CC=C1C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 6233, "name": "Compound_6233", "mw": 312.84 }, { "smiles": "C1[C@H](C(=O)NO1)N", "cid": 6234, "name": "Compound_6234", "mw": 102.09 }, { "smiles": "C1CN1C2=CC(=O)C(=C(C2=O)N3CC3)N4CC4", "cid": 6235, "name": "Compound_6235", "mw": 231.25 }, { "smiles": "CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)O)I", "cid": 6237, "name": "Compound_6237", "mw": 518.09 }, { "smiles": "CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O", "cid": 6238, "name": "Compound_6238", "mw": 330.47 }, { "smiles": "CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC.Cl.Cl", "cid": 6239, "name": "Compound_6239", "mw": 472.89 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.Cl", "cid": 6240, "name": "Compound_6240", "mw": 355.33 }, { "smiles": "CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 6241, "name": "Compound_6241", "mw": 386.32 }, { "smiles": "CCC(C)C(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C2CCCN2C(=O)C3CCC(=O)N3", "cid": 6242, "name": "Compound_6242", "mw": 1188.42 }, { "smiles": "C[N+]1(CC2=C(C1)C(=C(C(=C2Cl)Cl)Cl)Cl)CC[N+](C)(C)C.[Cl-].[Cl-]", "cid": 6243, "name": "Compound_6243", "mw": 429.05 }, { "smiles": "C1=CN(C2=NC=NC(=C21)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O", "cid": 6245, "name": "Compound_6245", "mw": 266.26 }, { "smiles": "CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O.Cl.Cl", "cid": 6246, "name": "Compound_6246", "mw": 428.79 }, { "smiles": "CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].[Ca+2]", "cid": 6247, "name": "Compound_6247", "mw": 398.38 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C", "cid": 6249, "name": "Compound_6249", "mw": 349.41 }, { "smiles": "C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O", "cid": 6251, "name": "Compound_6251", "mw": 182.17 }, { "smiles": "C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O.Cl", "cid": 6252, "name": "Compound_6252", "mw": 279.68 }, { "smiles": "C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O", "cid": 6253, "name": "Compound_6253", "mw": 243.22 }, { "smiles": "C1=CC(=C(C=C1SSC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-]", "cid": 6254, "name": "Compound_6254", "mw": 396.36 }, { "smiles": "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O", "cid": 6255, "name": "Compound_6255", "mw": 342.3 }, { "smiles": "C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O", "cid": 6256, "name": "Compound_6256", "mw": 296.2 }, { "smiles": "COC1=CC=CC=C1OCC2CNC(=O)O2", "cid": 6257, "name": "Compound_6257", "mw": 223.23 }, { "smiles": "C1=CC2=C(C=C1Cl)SNC2=O", "cid": 6258, "name": "Compound_6258", "mw": 185.63 }, { "smiles": "C1=CC=C(C=C1)C(=O)CBr", "cid": 6259, "name": "Compound_6259", "mw": 199.05 }, { "smiles": "C1CC(OC1)COC(=O)C2=CN=CC=C2", "cid": 6260, "name": "Compound_6260", "mw": 207.23 }, { "smiles": "CN(C(=N[N+](=O)[O-])N)N=O", "cid": 6261, "name": "Compound_6261", "mw": 147.09 }, { "smiles": "C(C[C@@H](C(=O)O)N)CN", "cid": 6262, "name": "Compound_6262", "mw": 132.16 }, { "smiles": "CCS(=O)CC", "cid": 6263, "name": "Compound_6263", "mw": 106.19 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F", "cid": 6264, "name": "Compound_6264", "mw": 186.1 }, { "smiles": "CC1=CC(=C(C=C1)COC(=O)C2C(C2(C)C)C=C(C)C)C", "cid": 6265, "name": "Compound_6265", "mw": 286.42 }, { "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC3=C(C=C2Cl)OCO3)C", "cid": 6266, "name": "Compound_6266", "mw": 336.82 }, { "smiles": "C([C@@H](C(=O)O)N)C(=O)N", "cid": 6267, "name": "Compound_6267", "mw": 132.12 }, { "smiles": "C(C(C(=O)O)S)C(=O)O", "cid": 6268, "name": "Compound_6268", "mw": 150.16 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)N", "cid": 6269, "name": "Compound_6269", "mw": 171.22 }, { "smiles": "CCC(=O)C1=CC=C(C=C1)N", "cid": 6270, "name": "Compound_6270", "mw": 149.19 }, { "smiles": "CCC(=O)C1=CC=C(C=C1)O", "cid": 6271, "name": "Compound_6271", "mw": 150.18 }, { "smiles": "C1=CC(=C(C=C1CC(C(=O)O)N)I)O", "cid": 6272, "name": "Compound_6272", "mw": 307.09 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)C=O", "cid": 6273, "name": "Compound_6273", "mw": 226.23 }, { "smiles": "C1=C(NC=N1)C[C@@H](C(=O)O)N", "cid": 6274, "name": "Compound_6274", "mw": 155.16 }, { "smiles": "C1=NC(=O)NC(=O)N1", "cid": 6275, "name": "Compound_6275", "mw": 113.08 }, { "smiles": "CCCCCO", "cid": 6276, "name": "Compound_6276", "mw": 88.15 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].[Co+2]", "cid": 6277, "name": "Compound_6277", "mw": 177.02 }, { "smiles": "CC(Cl)(Cl)Cl", "cid": 6278, "name": "Compound_6278", "mw": 133.41 }, { "smiles": "C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C", "cid": 6279, "name": "Compound_6279", "mw": 386.53 }, { "smiles": "C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O", "cid": 6280, "name": "Compound_6280", "mw": 673.8 }, { "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O", "cid": 6281, "name": "Compound_6281", "mw": 764.95 }, { "smiles": "C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]", "cid": 6282, "name": "Compound_6282", "mw": 838.0 }, { "smiles": "CC(C)[N+](C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C.[I-]", "cid": 6284, "name": "Compound_6284", "mw": 480.43 }, { "smiles": "CC[N+](CC)(CC)CC.[Br-]", "cid": 6285, "name": "Compound_6285", "mw": 210.16 }, { "smiles": "CC(C)[C@@H](C(=O)O)N", "cid": 6287, "name": "Compound_6287", "mw": 117.15 }, { "smiles": "C[C@H]([C@@H](C(=O)O)N)O", "cid": 6288, "name": "Compound_6288", "mw": 119.12 }, { "smiles": "C1[C@H]2C3C([C@H]1C4C2O4)[C@@]5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 6289, "name": "Compound_6289", "mw": 380.91 }, { "smiles": "CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C", "cid": 6290, "name": "Compound_6290", "mw": 344.45 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC", "cid": 6291, "name": "Compound_6291", "mw": 310.44 }, { "smiles": "CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C", "cid": 6292, "name": "Compound_6292", "mw": 250.3 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O", "cid": 6293, "name": "Compound_6293", "mw": 240.21 }, { "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl", "cid": 6294, "name": "Compound_6294", "mw": 320.05 }, { "smiles": "CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl", "cid": 6295, "name": "Compound_6295", "mw": 307.26 }, { "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+]", "cid": 6296, "name": "Compound_6296", "mw": 960.82 }, { "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O", "cid": 6297, "name": "Compound_6297", "mw": 872.89 }, { "smiles": "CC[N+](C)(C)[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]3C2CC[C@]4(C3CC[C@H]4[N+](C)(C)CC)C)C.[I-].[I-]", "cid": 6298, "name": "Compound_6298", "mw": 658.54 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C", "cid": 6300, "name": "Compound_6300", "mw": 300.44 }, { "smiles": "CC1=NC2=C(C=C1)C(=CC(=C2O)Cl)Cl", "cid": 6301, "name": "Compound_6301", "mw": 228.08 }, { "smiles": "CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O", "cid": 6302, "name": "Compound_6302", "mw": 809.58 }, { "smiles": "C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)CO", "cid": 6303, "name": "Compound_6303", "mw": 251.25 }, { "smiles": "CCOC(=O)C=C1N(C(=O)C(S1)N2CCCCC2)C", "cid": 6304, "name": "Compound_6304", "mw": 284.38 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N", "cid": 6305, "name": "Compound_6305", "mw": 204.23 }, { "smiles": "CC[C@H](C)[C@@H](C(=O)O)N", "cid": 6306, "name": "Compound_6306", "mw": 131.17 }, { "smiles": "CCC1NC2=CC(=C(C=C2C(=O)N1)S(=O)(=O)N)Cl", "cid": 6307, "name": "Compound_6307", "mw": 289.74 }, { "smiles": "C[N+](C)(CCO)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)CCO.[Br-].[Br-]", "cid": 6308, "name": "Compound_6308", "mw": 574.35 }, { "smiles": "C1CNC(=NC1)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NCCCN5.Cl.Cl", "cid": 6310, "name": "Compound_6310", "mw": 553.49 }, { "smiles": "C1CNC(=NC1)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NCCCN5", "cid": 6311, "name": "Compound_6311", "mw": 480.57 }, { "smiles": "CNC(=NC)NCC1=CC=CC=C1Cl.CNC(=NC)NCC1=CC=CC=C1Cl.OS(=O)(=O)O", "cid": 6312, "name": "Compound_6312", "mw": 521.47 }, { "smiles": "CNC(=NC)NCC1=CC=CC=C1Cl", "cid": 6313, "name": "Compound_6313", "mw": 211.7 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=CC=C1C)C.Cl", "cid": 6314, "name": "Compound_6314", "mw": 270.8 }, { "smiles": "CC(C)NCC(C1=CC=C(C=C1)[N+](=O)[O-])O.Cl", "cid": 6316, "name": "Compound_6316", "mw": 260.72 }, { "smiles": "CC(C)NCC(C1=CC=C(C=C1)[N+](=O)[O-])O", "cid": 6317, "name": "Compound_6317", "mw": 224.26 }, { "smiles": "C1=CC(=CC=C1C(=O)O)Cl", "cid": 6318, "name": "Compound_6318", "mw": 156.57 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3", "cid": 6319, "name": "Compound_6319", "mw": 260.34 }, { "smiles": "C1=CC(=CC=C1N=NC2=C(C=C(C=C2)O)O)[N+](=O)[O-]", "cid": 6320, "name": "Compound_6320", "mw": 259.22 }, { "smiles": "C(C(CS(=O)(=O)O)S)S", "cid": 6321, "name": "Compound_6321", "mw": 188.29 }, { "smiles": "C(C[C@@H](C(=O)O)N)CN=C(N)N", "cid": 6322, "name": "Compound_6322", "mw": 174.2 }, { "smiles": "B.CNC", "cid": 6330, "name": "Compound_6330", "mw": 58.92 }, { "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", "cid": 6336, "name": "Compound_6336", "mw": 288.78 }, { "smiles": "B(F)(F)F.CCN", "cid": 6355, "name": "Compound_6355", "mw": 112.89 }, { "smiles": "[CH3-].[CH3-].[CH3-].[Al+3]", "cid": 6357, "name": "Compound_6357", "mw": 72.09 }, { "smiles": "CC(C)Br", "cid": 6358, "name": "Compound_6358", "mw": 122.99 }, { "smiles": "C(Cl)(Cl)Br", "cid": 6359, "name": "Compound_6359", "mw": 163.83 }, { "smiles": "CC(C)C", "cid": 6360, "name": "Compound_6360", "mw": 58.12 }, { "smiles": "CC(C)Cl", "cid": 6361, "name": "Compound_6361", "mw": 78.54 }, { "smiles": "CC(C)I", "cid": 6362, "name": "Compound_6362", "mw": 169.99 }, { "smiles": "CC(C)N", "cid": 6363, "name": "Compound_6363", "mw": 59.11 }, { "smiles": "CC(C)S", "cid": 6364, "name": "Compound_6364", "mw": 76.16 }, { "smiles": "CC(Cl)Cl", "cid": 6365, "name": "Compound_6365", "mw": 98.96 }, { "smiles": "C=C(Cl)Cl", "cid": 6366, "name": "Compound_6366", "mw": 96.94 }, { "smiles": "CC(=O)Cl", "cid": 6367, "name": "Compound_6367", "mw": 78.5 }, { "smiles": "CC(F)F", "cid": 6368, "name": "Compound_6368", "mw": 66.05 }, { "smiles": "C=C(F)F", "cid": 6369, "name": "Compound_6369", "mw": 64.03 }, { "smiles": "C(F)(Cl)Cl", "cid": 6370, "name": "Compound_6370", "mw": 102.92 }, { "smiles": "C(=O)(Cl)Cl", "cid": 6371, "name": "Compound_6371", "mw": 98.92 }, { "smiles": "C(F)(F)Cl", "cid": 6372, "name": "Compound_6372", "mw": 86.47 }, { "smiles": "C(F)(F)F", "cid": 6373, "name": "Compound_6373", "mw": 70.01 }, { "smiles": "C(I)(I)I", "cid": 6374, "name": "Compound_6374", "mw": 393.73 }, { "smiles": "C[N+](=O)[O-]", "cid": 6375, "name": "Compound_6375", "mw": 61.04 }, { "smiles": "C[SiH](Cl)Cl", "cid": 6376, "name": "Compound_6376", "mw": 115.03 }, { "smiles": "CC1CN1", "cid": 6377, "name": "Compound_6377", "mw": 57.1 }, { "smiles": "CC1CO1", "cid": 6378, "name": "Compound_6378", "mw": 58.08 }, { "smiles": "C[N+](C)(C)C.[Cl-]", "cid": 6379, "name": "Compound_6379", "mw": 109.6 }, { "smiles": "C[N+](C)(C)C.[I-]", "cid": 6381, "name": "Compound_6381", "mw": 201.05 }, { "smiles": "C(F)(F)(Br)Br", "cid": 6382, "name": "Compound_6382", "mw": 209.81 }, { "smiles": "C(Cl)(Cl)(Cl)Br", "cid": 6383, "name": "Compound_6383", "mw": 198.27 }, { "smiles": "C(F)(F)(F)Br", "cid": 6384, "name": "Compound_6384", "mw": 148.91 }, { "smiles": "CC(C)(C)N", "cid": 6385, "name": "Compound_6385", "mw": 73.14 }, { "smiles": "CC(C)(C)O", "cid": 6386, "name": "Compound_6386", "mw": 74.12 }, { "smiles": "CC(C)(C)S", "cid": 6387, "name": "Compound_6387", "mw": 90.19 }, { "smiles": "CC(F)(F)Cl", "cid": 6388, "name": "Compound_6388", "mw": 100.5 }, { "smiles": "C(F)(Cl)(Cl)Cl", "cid": 6389, "name": "Compound_6389", "mw": 137.37 }, { "smiles": "C(S)(Cl)(Cl)Cl", "cid": 6390, "name": "Compound_6390", "mw": 151.45 }, { "smiles": "C(F)(F)(Cl)Cl", "cid": 6391, "name": "Compound_6391", "mw": 120.91 }, { "smiles": "C(F)(F)(F)Cl", "cid": 6392, "name": "Compound_6392", "mw": 104.46 }, { "smiles": "C(F)(F)(F)F", "cid": 6393, "name": "Compound_6393", "mw": 88.0 }, { "smiles": "C[Pb](C)(C)C", "cid": 6394, "name": "Compound_6394", "mw": 267.34 }, { "smiles": "CS(=O)(=O)O", "cid": 6395, "name": "Compound_6395", "mw": 96.11 }, { "smiles": "C[Si](C)(C)C", "cid": 6396, "name": "Compound_6396", "mw": 88.23 }, { "smiles": "C[Si](C)(C)Cl", "cid": 6397, "name": "Compound_6397", "mw": 108.64 }, { "smiles": "C[Si](C)(Cl)Cl", "cid": 6398, "name": "Compound_6398", "mw": 129.06 }, { "smiles": "C[Si](Cl)(Cl)Cl", "cid": 6399, "name": "Compound_6399", "mw": 149.48 }, { "smiles": "C(C(Br)(Br)Br)O", "cid": 6400, "name": "Compound_6400", "mw": 282.76 }, { "smiles": "C(C(Cl)(Cl)Br)Br", "cid": 6401, "name": "Compound_6401", "mw": 256.75 }, { "smiles": "C(C(F)(F)Br)Br", "cid": 6402, "name": "Compound_6402", "mw": 223.84 }, { "smiles": "CCC(C)(C)C", "cid": 6403, "name": "Compound_6403", "mw": 86.18 }, { "smiles": "CC(C)(C)CO", "cid": 6404, "name": "Compound_6404", "mw": 88.15 }, { "smiles": "CCC(C)(C)O", "cid": 6405, "name": "Compound_6405", "mw": 88.15 }, { "smiles": "CC(C)(C#N)O", "cid": 6406, "name": "Compound_6406", "mw": 85.11 }, { "smiles": "C(=O)C(Cl)(Cl)Cl", "cid": 6407, "name": "Compound_6407", "mw": 147.39 }, { "smiles": "C(C(F)(F)F)Cl", "cid": 6408, "name": "Compound_6408", "mw": 118.49 }, { "smiles": "C(C(F)(F)F)O", "cid": 6409, "name": "Compound_6409", "mw": 100.04 }, { "smiles": "CC(C)(C)OO", "cid": 6410, "name": "Compound_6410", "mw": 90.12 }, { "smiles": "C(O)S(=O)(=O)O", "cid": 6411, "name": "Compound_6411", "mw": 112.11 }, { "smiles": "COS(=O)(=O)O", "cid": 6412, "name": "Compound_6412", "mw": 112.11 }, { "smiles": "C=C[Si](Cl)(Cl)Cl", "cid": 6413, "name": "Compound_6413", "mw": 161.49 }, { "smiles": "C(=O)(C(Br)(Br)Br)O", "cid": 6415, "name": "Compound_6415", "mw": 296.74 }, { "smiles": "CC(=O)C(C)(C)C", "cid": 6416, "name": "Compound_6416", "mw": 100.16 }, { "smiles": "CC(C)(C)C(=O)O", "cid": 6417, "name": "Compound_6417", "mw": 102.13 }, { "smiles": "CC(C(=O)O)(Cl)Cl", "cid": 6418, "name": "Compound_6418", "mw": 142.97 }, { "smiles": "C(C(Cl)(Cl)Cl)(Cl)Cl", "cid": 6419, "name": "Compound_6419", "mw": 202.3 }, { "smiles": "C(=O)(C(Cl)(Cl)Cl)Cl", "cid": 6420, "name": "Compound_6420", "mw": 181.83 }, { "smiles": "C(=O)(C(Cl)(Cl)Cl)O", "cid": 6421, "name": "Compound_6421", "mw": 163.39 }, { "smiles": "C(=O)(C(F)(F)F)O", "cid": 6422, "name": "Compound_6422", "mw": 114.02 }, { "smiles": "C([N+](=O)[O-])(Cl)(Cl)Cl", "cid": 6423, "name": "Compound_6423", "mw": 164.38 }, { "smiles": "CC(C)(C(Br)(Br)Br)O", "cid": 6424, "name": "Compound_6424", "mw": 310.81 }, { "smiles": "CC(C)(C(C)(C)O)O", "cid": 6425, "name": "Compound_6425", "mw": 118.18 }, { "smiles": "C(C(Cl)(Cl)Cl)(F)(F)Cl", "cid": 6426, "name": "Compound_6426", "mw": 203.83 }, { "smiles": "C(C(F)(Cl)Cl)(F)(Cl)Cl", "cid": 6427, "name": "Compound_6427", "mw": 203.83 }, { "smiles": "C(C(F)(Cl)Cl)(F)(F)Cl", "cid": 6428, "name": "Compound_6428", "mw": 187.38 }, { "smiles": "C(C(F)(F)Cl)(F)(F)Cl", "cid": 6429, "name": "Compound_6429", "mw": 170.92 }, { "smiles": "C(C(F)(F)Cl)(F)(F)F", "cid": 6430, "name": "Compound_6430", "mw": 154.47 }, { "smiles": "C(C(F)(F)F)(F)(F)F", "cid": 6431, "name": "Compound_6431", "mw": 138.01 }, { "smiles": "C(C(F)(F)F)(C(F)(F)F)(F)F", "cid": 6432, "name": "Compound_6432", "mw": 188.02 }, { "smiles": "CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC", "cid": 6433, "name": "Compound_6433", "mw": 242.36 }, { "smiles": "C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "cid": 6434, "name": "Compound_6434", "mw": 446.08 }, { "smiles": "C1(=O)C(C(=O)NC(=O)N1)(C2(C(=O)NC(=O)NC2=O)O)O", "cid": 6435, "name": "Compound_6435", "mw": 286.16 }, { "smiles": "C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O", "cid": 6436, "name": "Compound_6436", "mw": 434.5 }, { "smiles": "C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O", "cid": 6437, "name": "Compound_6437", "mw": 390.52 }, { "smiles": "CC1(C2CCC1(C(=O)C2Br)C)C", "cid": 6438, "name": "Compound_6438", "mw": 231.13 }, { "smiles": "C(=O)(C(C(C(=O)O)(O)O)(O)O)O", "cid": 6439, "name": "Compound_6439", "mw": 182.08 }, { "smiles": "CC(C(C)(C)CO)O", "cid": 6440, "name": "Compound_6440", "mw": 118.18 }, { "smiles": "C(C(C(F)F)(F)F)O", "cid": 6441, "name": "Compound_6441", "mw": 132.06 }, { "smiles": "CC(C)(CO)[N+](=O)[O-]", "cid": 6442, "name": "Compound_6442", "mw": 119.12 }, { "smiles": "CC(C(C(O)O)(Cl)Cl)Cl", "cid": 6443, "name": "Compound_6443", "mw": 193.46 }, { "smiles": "CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@@H]1CC5=C3C(=C(C=C5)OC)O4)O", "cid": 6445, "name": "Compound_6445", "mw": 315.37 }, { "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F", "cid": 6446, "name": "Compound_6446", "mw": 336.45 }, { "smiles": "C[C@H]1CC[C@H]2[C@@](C3[C@H]([C@@H]([C@@]4(C(C3CN2C1)C[C@@]56C4[C@@H]([C@@H](C7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)O)O)O)(C)O", "cid": 6447, "name": "Compound_6447", "mw": 525.64 }, { "smiles": "CC(=O)OC1CC2CCC1(C2(C)C)C", "cid": 6448, "name": "Compound_6448", "mw": 196.29 }, { "smiles": "CCOC1=C2C3=C(C[C@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](C=C5)O)C=C1", "cid": 6449, "name": "Compound_6449", "mw": 313.4 }, { "smiles": "CC1=C(C=C(C(=C1Br)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)Br)C", "cid": 6450, "name": "Compound_6450", "mw": 624.39 }, { "smiles": "CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br", "cid": 6451, "name": "Compound_6451", "mw": 698.02 }, { "smiles": "C=CC[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 6452, "name": "Compound_6452", "mw": 391.1 }, { "smiles": "CCN(CC)CCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3", "cid": 6453, "name": "Compound_6453", "mw": 309.41 }, { "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)C2CCC=C2", "cid": 6454, "name": "Compound_6454", "mw": 234.25 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)C", "cid": 6455, "name": "Compound_6455", "mw": 198.22 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)Cl", "cid": 6456, "name": "Compound_6456", "mw": 278.78 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 6457, "name": "Compound_6457", "mw": 260.34 }, { "smiles": "C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)Cl", "cid": 6458, "name": "Compound_6458", "mw": 294.86 }, { "smiles": "C1=CC=C(C=C1)[SnH](C2=CC=CC=C2)C3=CC=CC=C3", "cid": 6460, "name": "Compound_6460", "mw": 351.04 }, { "smiles": "C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C.[Br-]", "cid": 6461, "name": "Compound_6461", "mw": 420.35 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCCN(CC)CC", "cid": 6462, "name": "Compound_6462", "mw": 307.43 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)O)O", "cid": 6463, "name": "Compound_6463", "mw": 228.25 }, { "smiles": "CC(C)C1(C(=O)NC(=O)NC1=O)CC=C", "cid": 6464, "name": "Compound_6464", "mw": 210.23 }, { "smiles": "CCC1(C(=O)CCNC1=O)CC", "cid": 6465, "name": "Compound_6465", "mw": 169.22 }, { "smiles": "C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O", "cid": 6466, "name": "Compound_6466", "mw": 346.38 }, { "smiles": "CN1CC[C@]23CCCC[C@H]2[C@@H]1CC4=C3C=C(C=C4)O", "cid": 6467, "name": "Compound_6467", "mw": 257.38 }, { "smiles": "C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3", "cid": 6468, "name": "Compound_6468", "mw": 243.39 }, { "smiles": "CCOC(=O)C1(CCCN(CC1)C)C2=CC=CC=C2", "cid": 6469, "name": "Compound_6469", "mw": 261.36 }, { "smiles": "CCOC(=O)C1CCN(CC1)C2=CC=CC=C2", "cid": 6470, "name": "Compound_6470", "mw": 233.31 }, { "smiles": "CCC(=O)OC1(CCN(CC1C)C)C2=CC=CC=C2", "cid": 6471, "name": "Compound_6471", "mw": 261.37 }, { "smiles": "CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=CC=C2", "cid": 6472, "name": "Compound_6472", "mw": 289.42 }, { "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)CC", "cid": 6473, "name": "Compound_6473", "mw": 212.25 }, { "smiles": "CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN(C)C", "cid": 6475, "name": "Compound_6475", "mw": 303.83 }, { "smiles": "CC1(CC(=O)N(C1=O)C)C2=CC=CC=C2", "cid": 6476, "name": "Compound_6476", "mw": 203.24 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C", "cid": 6477, "name": "Compound_6477", "mw": 332.38 }, { "smiles": "C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl", "cid": 6478, "name": "Compound_6478", "mw": 272.77 }, { "smiles": "CC1(C(=O)N(C(=O)N1Br)Br)C", "cid": 6479, "name": "Compound_6479", "mw": 285.92 }, { "smiles": "CC(CO)(CO)[N+](=O)[O-]", "cid": 6480, "name": "Compound_6480", "mw": 135.12 }, { "smiles": "CC(C)C(CC(C)N(C)C)(C#N)C1=CC=CC=C1", "cid": 6481, "name": "Compound_6481", "mw": 244.38 }, { "smiles": "C[C@@H]1CC[C@@H]2C13CCC(C(C3)C2(C)C)(C)OC(=O)C", "cid": 6482, "name": "Compound_6482", "mw": 264.41 }, { "smiles": "CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCC[Sn]CCCC", "cid": 6483, "name": "Compound_6483", "mw": 633.59 }, { "smiles": "CCCC[Sn]CCCC", "cid": 6484, "name": "Compound_6484", "mw": 232.94 }, { "smiles": "CC1=CC(=C(C(=C1)C2(CCCCC2)C)O)C", "cid": 6485, "name": "Compound_6485", "mw": 218.34 }, { "smiles": "CC1=CC(=C(C(=C1)C2(CCCCC2)C)O)CC3=C(C(=CC(=C3)C)C4(CCCCC4)C)O", "cid": 6486, "name": "Compound_6486", "mw": 420.64 }, { "smiles": "C[Si]1(O[Si](O[Si](O[Si](O1)(C)C2=CC=CC=C2)(C)C3=CC=CC=C3)(C)C4=CC=CC=C4)C5=CC=CC=C5", "cid": 6487, "name": "Compound_6487", "mw": 544.9 }, { "smiles": "CCC(CC)(C(=O)NC(=O)N)Br", "cid": 6488, "name": "Compound_6488", "mw": 237.1 }, { "smiles": "CCC(CC)(C(=O)NC(=O)NC(=O)C)Br", "cid": 6489, "name": "Compound_6489", "mw": 279.13 }, { "smiles": "CC(C)C(C(C)(C)COC(=O)C(C)C)O", "cid": 6490, "name": "Compound_6490", "mw": 216.32 }, { "smiles": "CC1(C(=O)NC(=O)N1)C", "cid": 6491, "name": "Compound_6491", "mw": 128.13 }, { "smiles": "C1C=CC2C1C3CC2C=C3", "cid": 6492, "name": "Compound_6492", "mw": 132.21 }, { "smiles": "CCC(C)(CC)O", "cid": 6493, "name": "Compound_6493", "mw": 102.18 }, { "smiles": "CCC(C)(C#C)O", "cid": 6494, "name": "Compound_6494", "mw": 98.14 }, { "smiles": "CC(C)(OC)OC", "cid": 6495, "name": "Compound_6495", "mw": 104.15 }, { "smiles": "C=CS(=O)(=O)C=C", "cid": 6496, "name": "Compound_6496", "mw": 118.16 }, { "smiles": "COS(=O)(=O)OC", "cid": 6497, "name": "Compound_6497", "mw": 126.13 }, { "smiles": "C1C=CCS1(=O)=O", "cid": 6498, "name": "Compound_6498", "mw": 118.16 }, { "smiles": "CCOP(=O)(C#N)N(C)C", "cid": 6500, "name": "Compound_6500", "mw": 162.13 }, { "smiles": "CCOC(=O)C1C(O1)(C)C2=CC=CC=C2", "cid": 6501, "name": "Compound_6501", "mw": 206.24 }, { "smiles": "CC(CO)(CO)CO", "cid": 6502, "name": "Compound_6502", "mw": 120.15 }, { "smiles": "C(C(CO)(CO)N)O", "cid": 6503, "name": "Compound_6503", "mw": 121.14 }, { "smiles": "CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)OC(=O)C", "cid": 6504, "name": "Compound_6504", "mw": 318.32 }, { "smiles": "CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C", "cid": 6505, "name": "Compound_6505", "mw": 402.48 }, { "smiles": "CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O", "cid": 6506, "name": "Compound_6506", "mw": 276.28 }, { "smiles": "CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)O", "cid": 6507, "name": "Compound_6507", "mw": 360.45 }, { "smiles": "C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O", "cid": 6508, "name": "Compound_6508", "mw": 192.17 }, { "smiles": "CC[N+](CC)(CC)CC.[OH-]", "cid": 6509, "name": "Compound_6509", "mw": 147.26 }, { "smiles": "CCC(CO)(CO)CO", "cid": 6510, "name": "Compound_6510", "mw": 134.17 }, { "smiles": "CC[Pb](CC)(CC)CC", "cid": 6511, "name": "Compound_6511", "mw": 323.45 }, { "smiles": "CCCC[SnH2]CCCC", "cid": 6513, "name": "Compound_6513", "mw": 234.96 }, { "smiles": "C(CS)C(=O)O", "cid": 6514, "name": "Compound_6514", "mw": 106.15 }, { "smiles": "CCO[Si](CC)(OCC)OCC", "cid": 6515, "name": "Compound_6515", "mw": 192.33 }, { "smiles": "CCO[Si](C=C)(OCC)OCC", "cid": 6516, "name": "Compound_6516", "mw": 190.31 }, { "smiles": "CCO[Si](OCC)(OCC)OCC", "cid": 6517, "name": "Compound_6517", "mw": 208.33 }, { "smiles": "C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-]", "cid": 6518, "name": "Compound_6518", "mw": 316.14 }, { "smiles": "C(C(COC(C(Cl)(Cl)Cl)O)(COC(C(Cl)(Cl)Cl)O)COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O", "cid": 6519, "name": "Compound_6519", "mw": 725.7 }, { "smiles": "CCC(CC)CO[Si](OCC(CC)CC)(OCC(CC)CC)OCC(CC)CC", "cid": 6520, "name": "Compound_6520", "mw": 432.76 }, { "smiles": "C1CCC(CC1)(O)OOC2(CCCCC2)OO", "cid": 6521, "name": "Compound_6521", "mw": 246.3 }, { "smiles": "CC[N+](CC)(CC)CCC(=O)OCC[N+](CC)(CC)CC.[Br-].[Br-]", "cid": 6523, "name": "Compound_6523", "mw": 462.31 }, { "smiles": "C#CC1(CCCCC1)O", "cid": 6525, "name": "Compound_6525", "mw": 124.18 }, { "smiles": "CCC(C)(CC)OC(=O)N", "cid": 6526, "name": "Compound_6526", "mw": 145.2 }, { "smiles": "CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C", "cid": 6527, "name": "Compound_6527", "mw": 368.37 }, { "smiles": "CC1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3", "cid": 6528, "name": "Compound_6528", "mw": 340.32 }, { "smiles": "CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C", "cid": 6529, "name": "Compound_6529", "mw": 368.37 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C", "cid": 6530, "name": "Compound_6530", "mw": 494.61 }, { "smiles": "CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC", "cid": 6531, "name": "Compound_6531", "mw": 456.55 }, { "smiles": "CC(C)C(=O)OC(C)(CCC=C(C)C)C=C", "cid": 6532, "name": "Compound_6532", "mw": 224.34 }, { "smiles": "CC(=CCCC(C)(C=C)OC(=O)C=CC1=CC=CC=C1)C", "cid": 6533, "name": "Compound_6533", "mw": 284.4 }, { "smiles": "CCOP(=O)(CC)OCC", "cid": 6534, "name": "Compound_6534", "mw": 166.16 }, { "smiles": "CCOP(=O)(OCC)OCC", "cid": 6535, "name": "Compound_6535", "mw": 182.16 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=C(C=C2)Cl)(C3=CC=C(C=C3)C)O", "cid": 6536, "name": "Compound_6536", "mw": 438.01 }, { "smiles": "CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC", "cid": 6537, "name": "Compound_6537", "mw": 434.64 }, { "smiles": "C(C(CCl)Cl)OP(=O)(OCC(CCl)Cl)OCC(CCl)Cl", "cid": 6538, "name": "Compound_6538", "mw": 430.91 }, { "smiles": "CCCCOP(=O)(CCCC)OCCCC", "cid": 6539, "name": "Compound_6539", "mw": 250.32 }, { "smiles": "CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC", "cid": 6540, "name": "Compound_6540", "mw": 398.48 }, { "smiles": "CCOP(=S)(OCC)SCSC(C)C", "cid": 6541, "name": "Compound_6541", "mw": 274.41 }, { "smiles": "CCN(CC)CCSP(=O)(OCC)OCC", "cid": 6542, "name": "Compound_6542", "mw": 269.35 }, { "smiles": "COP(=S)(OC)SCC1=NC(=NC(=N1)N)N", "cid": 6543, "name": "Compound_6543", "mw": 281.3 }, { "smiles": "CC1=CC(=O)CC(C1)(C)C", "cid": 6544, "name": "Compound_6544", "mw": 138.21 }, { "smiles": "CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C", "cid": 6545, "name": "Compound_6545", "mw": 290.44 }, { "smiles": "CCC(C)(C#CC(C)(CC)O)O", "cid": 6546, "name": "Compound_6546", "mw": 170.25 }, { "smiles": "CC(C)(C#N)N=NC(C)(C)C#N", "cid": 6547, "name": "Compound_6547", "mw": 164.21 }, { "smiles": "CCC(C)(CCCC(C)C)O", "cid": 6548, "name": "Compound_6548", "mw": 158.28 }, { "smiles": "CC(=CCCC(C)(C=C)O)C", "cid": 6549, "name": "Compound_6549", "mw": 154.25 }, { "smiles": "C1C(CO1)(CCl)CCl", "cid": 6550, "name": "Compound_6550", "mw": 155.02 }, { "smiles": "CCCC1C(O1)(CC)CO", "cid": 6551, "name": "Compound_6551", "mw": 144.21 }, { "smiles": "C[N+](C)(C)CCO.C(=O)(O)[O-]", "cid": 6552, "name": "Compound_6552", "mw": 165.19 }, { "smiles": "CC(CBr)Br", "cid": 6553, "name": "Compound_6553", "mw": 201.89 }, { "smiles": "CCC(C)Br", "cid": 6554, "name": "Compound_6554", "mw": 137.02 }, { "smiles": "CC(C)CBr", "cid": 6555, "name": "Compound_6555", "mw": 137.02 }, { "smiles": "CCC(C)C", "cid": 6556, "name": "Compound_6556", "mw": 72.15 }, { "smiles": "CC(=C)C=C", "cid": 6557, "name": "Compound_6557", "mw": 68.12 }, { "smiles": "CC(C)CN", "cid": 6558, "name": "Compound_6558", "mw": 73.14 }, { "smiles": "CC(C)C#N", "cid": 6559, "name": "Compound_6559", "mw": 69.11 }, { "smiles": "CC(C)CO", "cid": 6560, "name": "Compound_6560", "mw": 74.12 }, { "smiles": "CC(C)C=O", "cid": 6561, "name": "Compound_6561", "mw": 72.11 }, { "smiles": "CC(=C)C=O", "cid": 6562, "name": "Compound_6562", "mw": 70.09 }, { "smiles": "CCC(C)Cl", "cid": 6563, "name": "Compound_6563", "mw": 92.57 }, { "smiles": "CC(CCl)Cl", "cid": 6564, "name": "Compound_6564", "mw": 112.99 }, { "smiles": "C=C(CCl)Cl", "cid": 6565, "name": "Compound_6565", "mw": 110.97 }, { "smiles": "CC(CO)Cl", "cid": 6566, "name": "Compound_6566", "mw": 94.54 }, { "smiles": "CC(CN)N", "cid": 6567, "name": "Compound_6567", "mw": 74.13 }, { "smiles": "CCC(C)O", "cid": 6568, "name": "Compound_6568", "mw": 74.12 }, { "smiles": "CCC(=O)C", "cid": 6569, "name": "Compound_6569", "mw": 72.11 }, { "smiles": "CC(=O)C=C", "cid": 6570, "name": "Compound_6570", "mw": 70.09 }, { "smiles": "CC(=O)CCl", "cid": 6571, "name": "Compound_6571", "mw": 92.53 }, { "smiles": "CC(C#N)O", "cid": 6572, "name": "Compound_6572", "mw": 71.08 }, { "smiles": "CCC(Cl)Cl", "cid": 6573, "name": "Compound_6573", "mw": 112.99 }, { "smiles": "C(C(Cl)Cl)Cl", "cid": 6574, "name": "Compound_6574", "mw": 133.41 }, { "smiles": "C(=C(Cl)Cl)Cl", "cid": 6575, "name": "Compound_6575", "mw": 131.39 }, { "smiles": "C(=O)C(Cl)Cl", "cid": 6576, "name": "Compound_6576", "mw": 112.94 }, { "smiles": "C(C(=O)Cl)Cl", "cid": 6577, "name": "Compound_6577", "mw": 112.94 }, { "smiles": "CCC(=O)N", "cid": 6578, "name": "Compound_6578", "mw": 73.09 }, { "smiles": "C=CC(=O)N", "cid": 6579, "name": "Compound_6579", "mw": 71.08 }, { "smiles": "C(C(=O)N)Cl", "cid": 6580, "name": "Compound_6580", "mw": 93.51 }, { "smiles": "C=CC(=O)O", "cid": 6581, "name": "Compound_6581", "mw": 72.06 }, { "smiles": "CC(=O)NC", "cid": 6582, "name": "Compound_6582", "mw": 73.09 }, { "smiles": "CC(=O)OC", "cid": 6584, "name": "Compound_6584", "mw": 74.08 }, { "smiles": "CC(=O)OO", "cid": 6585, "name": "Compound_6585", "mw": 76.05 }, { "smiles": "COC(=O)Cl", "cid": 6586, "name": "Compound_6586", "mw": 94.5 }, { "smiles": "CC[N+](=O)[O-]", "cid": 6587, "name": "Compound_6587", "mw": 75.07 }, { "smiles": "C(C(Br)Br)(Br)Br", "cid": 6588, "name": "Compound_6588", "mw": 345.65 }, { "smiles": "CC(C)C(C)C", "cid": 6589, "name": "Compound_6589", "mw": 86.18 }, { "smiles": "CC(C)C(=O)O", "cid": 6590, "name": "Compound_6590", "mw": 88.11 }, { "smiles": "C(C(Cl)Cl)(Cl)Cl", "cid": 6591, "name": "Compound_6591", "mw": 167.85 }, { "smiles": "C(=C(Cl)Cl)(F)F", "cid": 6592, "name": "Compound_6592", "mw": 132.92 }, { "smiles": "C(C(=O)Cl)(Cl)Cl", "cid": 6593, "name": "Compound_6593", "mw": 147.39 }, { "smiles": "C(=C(F)Cl)(F)F", "cid": 6594, "name": "Compound_6594", "mw": 116.47 }, { "smiles": "CC(=C)C(=O)N", "cid": 6595, "name": "Compound_6595", "mw": 85.11 }, { "smiles": "C(C(=O)O)(Cl)Cl", "cid": 6597, "name": "Compound_6597", "mw": 128.94 }, { "smiles": "CN(C)C(=O)Cl", "cid": 6598, "name": "Compound_6598", "mw": 107.54 }, { "smiles": "CN(C)C(=S)S", "cid": 6599, "name": "Compound_6599", "mw": 121.23 }, { "smiles": "C(=C(F)F)(C(F)(F)Cl)F", "cid": 6600, "name": "Compound_6600", "mw": 166.48 }, { "smiles": "C(=O)(C(F)(F)F)C(F)(F)Cl", "cid": 6601, "name": "Compound_6601", "mw": 182.47 }, { "smiles": "CC(C)C1=CC[C@H]2C(=C1)CCC3[C@@]2(CCC[C@@]3(C)C(=O)O)C", "cid": 6602, "name": "Compound_6602", "mw": 302.46 }, { "smiles": "CC1(CCCC(N1C)(C)C)C", "cid": 6603, "name": "Compound_6603", "mw": 155.28 }, { "smiles": "CC(=O)OCC(=O)[C@]1(CCC2C1(CC([C@]3(C2CCC4=CC(=O)C=CC43C)Cl)Cl)C)O", "cid": 6605, "name": "Compound_6605", "mw": 455.38 }, { "smiles": "CC(CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C", "cid": 6606, "name": "Compound_6606", "mw": 426.73 }, { "smiles": "CC#C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)C)C)O", "cid": 6607, "name": "Compound_6607", "mw": 340.51 }, { "smiles": "C[C@@H]1CCC(=C)[C@@H](C1(C)C)C=CC(=O)C", "cid": 6608, "name": "Compound_6608", "mw": 206.33 }, { "smiles": "CC1CC=C(C(C1(C)C)C=CC(=O)C)C", "cid": 6609, "name": "Compound_6609", "mw": 206.33 }, { "smiles": "CCC(C)(C)C1=CC(=C(C=C1O)C(C)(C)CC)O", "cid": 6610, "name": "Compound_6610", "mw": 250.38 }, { "smiles": "CC1=CCCC(C1C=CC(=O)CCC=C)(C)C", "cid": 6612, "name": "Compound_6612", "mw": 232.37 }, { "smiles": "CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O", "cid": 6613, "name": "Compound_6613", "mw": 219.24 }, { "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Cl-].[Cl-]", "cid": 6614, "name": "Compound_6614", "mw": 605.91 }, { "smiles": "CC1(C2CCC(C2)C1=C)C", "cid": 6616, "name": "Compound_6616", "mw": 136.24 }, { "smiles": "CC(C)(C(C)(C1=CC=C(C=C1)Cl)O)O", "cid": 6617, "name": "Compound_6617", "mw": 214.69 }, { "smiles": "CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br", "cid": 6618, "name": "Compound_6618", "mw": 543.88 }, { "smiles": "CC(C)(C1=CC(=C(C(=C1)Cl)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl", "cid": 6619, "name": "Compound_6619", "mw": 366.07 }, { "smiles": "CC1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C)O", "cid": 6620, "name": "Compound_6620", "mw": 256.34 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)Cl", "cid": 6621, "name": "Compound_6621", "mw": 252.72 }, { "smiles": "C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)NCCO", "cid": 6622, "name": "Compound_6622", "mw": 292.36 }, { "smiles": "CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O", "cid": 6623, "name": "Compound_6623", "mw": 228.29 }, { "smiles": "CC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O", "cid": 6624, "name": "Compound_6624", "mw": 267.15 }, { "smiles": "C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl", "cid": 6625, "name": "Compound_6625", "mw": 287.17 }, { "smiles": "C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O", "cid": 6626, "name": "Compound_6626", "mw": 250.27 }, { "smiles": "C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(Cl)Cl", "cid": 6627, "name": "Compound_6627", "mw": 253.2 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)N(C)N=O", "cid": 6628, "name": "Compound_6628", "mw": 214.25 }, { "smiles": "CC(C)(C1=CC=CC=C1)OO", "cid": 6629, "name": "Compound_6629", "mw": 152.19 }, { "smiles": "COS(=O)(=O)C1=CC=CC=C1", "cid": 6630, "name": "Compound_6630", "mw": 172.21 }, { "smiles": "CC1CCC(CC1)C(C)(C)OC(=O)C", "cid": 6631, "name": "Compound_6631", "mw": 198.31 }, { "smiles": "CC1CCC(C=C1)(C(C)C)OC(=O)C", "cid": 6632, "name": "Compound_6632", "mw": 196.29 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC2CCCCC2", "cid": 6633, "name": "Compound_6633", "mw": 253.37 }, { "smiles": "C1=CC(=CC=C1N)S(=O)(=O)NC2=NN=C(C=C2)Cl", "cid": 6634, "name": "Compound_6634", "mw": 284.73 }, { "smiles": "C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl", "cid": 6635, "name": "Compound_6635", "mw": 303.17 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)Cl", "cid": 6636, "name": "Compound_6636", "mw": 268.72 }, { "smiles": "CCNS(=O)(=O)C1=CC=C(C=C1)C", "cid": 6637, "name": "Compound_6637", "mw": 199.28 }, { "smiles": "CCOS(=O)(=O)C1=CC=C(C=C1)C", "cid": 6638, "name": "Compound_6638", "mw": 200.26 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OCCCl", "cid": 6639, "name": "Compound_6639", "mw": 234.7 }, { "smiles": "CC(C)C1=CC=C(C=C1)S(=O)(=O)O", "cid": 6640, "name": "Compound_6640", "mw": 200.26 }, { "smiles": "CC(C)(C1=CC=CC=C1)OOC(C)(C)C2=CC=CC=C2", "cid": 6641, "name": "Compound_6641", "mw": 270.37 }, { "smiles": "CCCCOS(=O)(=O)C1=CC=CC=C1", "cid": 6642, "name": "Compound_6642", "mw": 214.29 }, { "smiles": "CCC(C)(C)C1=CC=C(C=C1)O", "cid": 6643, "name": "Compound_6643", "mw": 164.25 }, { "smiles": "CC1CCC(CC1)C(C)(C)OO", "cid": 6644, "name": "Compound_6644", "mw": 172.27 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC", "cid": 6645, "name": "Compound_6645", "mw": 186.23 }, { "smiles": "C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O)C.[Br-]", "cid": 6646, "name": "Compound_6646", "mw": 370.29 }, { "smiles": "CCCC(CCC)C(=O)OC1C[C@H]2CC[C@H](C1)[N+]2(C)C.[Br-]", "cid": 6647, "name": "Compound_6647", "mw": 362.35 }, { "smiles": "C1=CC(=CC=C1OC2=CC=C(C=C2)S(=O)(=O)NN)S(=O)(=O)NN", "cid": 6649, "name": "Compound_6649", "mw": 358.4 }, { "smiles": "CC1(CCC(CC1)C(C)(C)N)N", "cid": 6650, "name": "Compound_6650", "mw": 170.3 }, { "smiles": "CC1(CCC(CC1)C(C)(C)O)O", "cid": 6651, "name": "Compound_6651", "mw": 172.27 }, { "smiles": "CC(CC=O)C1=CC=C(C=C1)C(C)(C)C", "cid": 6652, "name": "Compound_6652", "mw": 204.31 }, { "smiles": "CCOC(=O)C(C)(C)O", "cid": 6653, "name": "Compound_6653", "mw": 132.16 }, { "smiles": "CC1=CCC2CC1C2(C)C", "cid": 6654, "name": "Compound_6654", "mw": 136.24 }, { "smiles": "CCC(C(=O)O)Br", "cid": 6655, "name": "Compound_6655", "mw": 167.0 }, { "smiles": "CC=C(C)C(=O)O", "cid": 6656, "name": "Compound_6656", "mw": 100.12 }, { "smiles": "CCC(C(=O)O)N", "cid": 6657, "name": "Compound_6657", "mw": 103.12 }, { "smiles": "CC(=C)C(=O)OC", "cid": 6658, "name": "Compound_6658", "mw": 100.12 }, { "smiles": "COC(=O)C(=C)Cl", "cid": 6659, "name": "Compound_6659", "mw": 120.54 }, { "smiles": "CC1=C(C(=O)CC1)O", "cid": 6660, "name": "Compound_6660", "mw": 112.13 }, { "smiles": "CN1CCN(C1=O)C", "cid": 6661, "name": "Compound_6661", "mw": 114.15 }, { "smiles": "CC1=C(ON=C1C)N(C(=O)C)S(=O)(=O)C2=CC=C(C=C2)N", "cid": 6662, "name": "Compound_6662", "mw": 309.35 }, { "smiles": "CCC1=CC2=C(C=C1)C(CCC2(C)C)(C)C", "cid": 6663, "name": "Compound_6663", "mw": 216.37 }, { "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)O", "cid": 6664, "name": "Compound_6664", "mw": 203.17 }, { "smiles": "C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C", "cid": 6665, "name": "Compound_6665", "mw": 388.68 }, { "smiles": "C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O", "cid": 6666, "name": "Compound_6666", "mw": 288.3 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N)S(=O)(=O)O", "cid": 6667, "name": "Compound_6667", "mw": 223.25 }, { "smiles": "C1=CC(=C(C=C1N)S(=O)(=O)O)C=CC2=C(C=C(C=C2)N)S(=O)(=O)O", "cid": 6668, "name": "Compound_6668", "mw": 370.41 }, { "smiles": "CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C", "cid": 6669, "name": "Compound_6669", "mw": 294.31 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N", "cid": 6670, "name": "Compound_6670", "mw": 223.25 }, { "smiles": "C1=CC(=C(C(=C1)Cl)C(Cl)Cl)Cl", "cid": 6671, "name": "Compound_6671", "mw": 229.92 }, { "smiles": "CC1=C(C(=CC=C1)C)[N+](=O)[O-]", "cid": 6672, "name": "Compound_6672", "mw": 151.16 }, { "smiles": "C1C2C3CC4C(C3C1C5C2O5)O4", "cid": 6673, "name": "Compound_6673", "mw": 164.2 }, { "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C", "cid": 6674, "name": "Compound_6674", "mw": 402.53 }, { "smiles": "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C", "cid": 6675, "name": "Compound_6675", "mw": 515.71 }, { "smiles": "CC(CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C", "cid": 6676, "name": "Compound_6676", "mw": 408.58 }, { "smiles": "CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C4=C(C=CC5=C4C(=O)C6=CC=CC=C6C5=O)C", "cid": 6677, "name": "Compound_6677", "mw": 442.47 }, { "smiles": "C1=CC2=C3C(=CC=C4C3=C1C(=O)OC4=O)C(=O)OC2=O", "cid": 6678, "name": "Compound_6678", "mw": 268.18 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)Cl)C(=O)C4=CC=CC=C4C3=O", "cid": 6679, "name": "Compound_6679", "mw": 361.78 }, { "smiles": "CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O", "cid": 6680, "name": "Compound_6680", "mw": 329.36 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3Br)Br)N", "cid": 6681, "name": "Compound_6681", "mw": 381.02 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)N", "cid": 6682, "name": "Compound_6682", "mw": 255.23 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O", "cid": 6683, "name": "Compound_6683", "mw": 256.21 }, { "smiles": "C1=CC(=C2C(=C1O)C(=O)C3=C(C=CC(=C3C2=O)O)O)O", "cid": 6686, "name": "Compound_6686", "mw": 272.21 }, { "smiles": "C1CC(=N)C2=C(C3=CC=CC=C3C(=C2C1=N)O)O", "cid": 6687, "name": "Compound_6687", "mw": 240.26 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O", "cid": 6688, "name": "Compound_6688", "mw": 240.21 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)N)S(=O)(=O)O)S(=O)(=O)O)N", "cid": 6689, "name": "Compound_6689", "mw": 489.49 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC5=C(N4)C=CC6=C5C(=O)C7=CC=CC=C7C6=O", "cid": 6690, "name": "Compound_6690", "mw": 442.43 }, { "smiles": "C1=CC2=C3C(=C1)C(=O)OC(=O)C3=CC=C2", "cid": 6693, "name": "Compound_6693", "mw": 198.18 }, { "smiles": "CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]", "cid": 6694, "name": "Compound_6694", "mw": 479.02 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C(=C(C=C3)Br)C=CC=C4C2=O", "cid": 6696, "name": "Compound_6696", "mw": 309.16 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=C3C(=CC=C4)C2=O", "cid": 6697, "name": "Compound_6697", "mw": 230.27 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C=CC=C4N", "cid": 6698, "name": "Compound_6698", "mw": 358.35 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)OC5=CC=CC=C5", "cid": 6699, "name": "Compound_6699", "mw": 392.41 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC4=CC=CC5=C4C(=O)C6=CC=CC=C6C5=O", "cid": 6700, "name": "Compound_6700", "mw": 429.43 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)C(=O)O)N", "cid": 6701, "name": "Compound_6701", "mw": 267.24 }, { "smiles": "CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N", "cid": 6702, "name": "Compound_6702", "mw": 237.26 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-]", "cid": 6704, "name": "Compound_6704", "mw": 253.21 }, { "smiles": "C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-]", "cid": 6705, "name": "Compound_6705", "mw": 298.21 }, { "smiles": "CNC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O", "cid": 6706, "name": "Compound_6706", "mw": 237.26 }, { "smiles": "COC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O", "cid": 6707, "name": "Compound_6707", "mw": 238.24 }, { "smiles": "C1=CC2=C(C(=C1)Cl)C(=O)C3=C(C2=O)C=CC=C3Cl", "cid": 6708, "name": "Compound_6708", "mw": 277.11 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)Cl", "cid": 6709, "name": "Compound_6709", "mw": 242.66 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)N", "cid": 6710, "name": "Compound_6710", "mw": 223.23 }, { "smiles": "C1=CC2=C(C(=C1)Cl)C(=O)C3=C(C2=O)C(=CC=C3)Cl", "cid": 6711, "name": "Compound_6711", "mw": 277.11 }, { "smiles": "C1=CC2=C(C(=C1)S(=O)(=O)O)C(=O)C3=C(C2=O)C=CC=C3S(=O)(=O)O", "cid": 6712, "name": "Compound_6712", "mw": 368.34 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)S(=O)(=O)O", "cid": 6713, "name": "Compound_6713", "mw": 288.28 }, { "smiles": "C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)C3=C(C2=O)C(=CC=C3)S(=O)(=O)O", "cid": 6714, "name": "Compound_6714", "mw": 333.28 }, { "smiles": "CN1CCC2=CC3=C(C(=C2C1O)OC)OCO3", "cid": 6715, "name": "Compound_6715", "mw": 237.25 }, { "smiles": "CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3", "cid": 6716, "name": "Compound_6716", "mw": 230.22 }, { "smiles": "CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O", "cid": 6717, "name": "Compound_6717", "mw": 268.32 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])O)Cl", "cid": 6718, "name": "Compound_6718", "mw": 242.44 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)C3C(=O)C4=CC=CC=C4C3=O", "cid": 6719, "name": "Compound_6719", "mw": 340.38 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]", "cid": 6720, "name": "Compound_6720", "mw": 295.34 }, { "smiles": "C1=C(C(=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])O)[N+](=O)[O-]", "cid": 6721, "name": "Compound_6721", "mw": 245.1 }, { "smiles": "C1=CC2=C(C(=C1)N)C(=CC=C2)S(=O)(=O)O", "cid": 6722, "name": "Compound_6722", "mw": 223.25 }, { "smiles": "CC1=NC=C(C(=C1O)C(=O)O)CO", "cid": 6723, "name": "Compound_6723", "mw": 183.16 }, { "smiles": "C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2", "cid": 6724, "name": "Compound_6724", "mw": 182.18 }, { "smiles": "CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 6726, "name": "Compound_6726", "mw": 266.39 }, { "smiles": "CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)[N+](C)(C)C.[Cl-].[Cl-]", "cid": 6727, "name": "Compound_6727", "mw": 458.48 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "cid": 6729, "name": "Compound_6729", "mw": 433.04 }, { "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(=O)O)Cl", "cid": 6730, "name": "Compound_6730", "mw": 281.14 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=N2)C3C(=O)C4=CC=CC=C4C3=O", "cid": 6731, "name": "Compound_6731", "mw": 273.29 }, { "smiles": "CC(C)(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O", "cid": 6732, "name": "Compound_6732", "mw": 230.26 }, { "smiles": "CC(C)CC(=O)C1C(=O)C2=CC=CC=C2C1=O", "cid": 6733, "name": "Compound_6733", "mw": 230.26 }, { "smiles": "C1CC2=CC=CC3=C2C1=CC=C3", "cid": 6734, "name": "Compound_6734", "mw": 154.21 }, { "smiles": "C1CC(=O)C2=CC=CC=C21", "cid": 6735, "name": "Compound_6735", "mw": 132.16 }, { "smiles": "CC1=CNC2=CC=CC=C12", "cid": 6736, "name": "Compound_6736", "mw": 131.18 }, { "smiles": "C1=CC(=C(C(=C1)Cl)C=O)Cl", "cid": 6737, "name": "Compound_6737", "mw": 175.01 }, { "smiles": "CC1=C(C(=CC=C1)C(=O)O)O", "cid": 6738, "name": "Compound_6738", "mw": 152.15 }, { "smiles": "CC1=C(C(=CC=C1)[N+](=O)[O-])C", "cid": 6739, "name": "Compound_6739", "mw": 151.16 }, { "smiles": "CC1=C(C=CC=C1Cl)[N+](=O)[O-]", "cid": 6740, "name": "Compound_6740", "mw": 171.58 }, { "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O", "cid": 6741, "name": "Compound_6741", "mw": 374.48 }, { "smiles": "CC(CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C", "cid": 6742, "name": "Compound_6742", "mw": 392.58 }, { "smiles": "CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C", "cid": 6743, "name": "Compound_6743", "mw": 416.73 }, { "smiles": "CC[C@@H](CC[C@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C", "cid": 6744, "name": "Compound_6744", "mw": 414.72 }, { "smiles": "CC[C@@H](CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@@H](C4)O)C)C)C(C)C", "cid": 6745, "name": "Compound_6745", "mw": 414.72 }, { "smiles": "CC[C@H](C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C", "cid": 6746, "name": "Compound_6746", "mw": 412.7 }, { "smiles": "CC(CCC(=O)O)C1CCC2C1(CCC3C2C[C@@H](C4C3(CC[C@H](C4)O)C)O)C", "cid": 6747, "name": "Compound_6747", "mw": 392.58 }, { "smiles": "CN1C=CC(=O)C2=CC=CC=C21", "cid": 6748, "name": "Compound_6748", "mw": 159.19 }, { "smiles": "C1=CC2=C(C=CC=C2O)C(=C1)O", "cid": 6749, "name": "Compound_6749", "mw": 160.17 }, { "smiles": "CCCOC(=O)C1C(CC2=CC3=C(C=C2C1C(=O)OCCC)OCO3)C", "cid": 6750, "name": "Compound_6750", "mw": 362.42 }, { "smiles": "CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N(C(=O)C)C(=O)C)C", "cid": 6751, "name": "Compound_6751", "mw": 309.37 }, { "smiles": "C1=CC2=C(C=CC(=C2C(=C1)O)N)S(=O)(=O)O", "cid": 6752, "name": "Compound_6752", "mw": 239.25 }, { "smiles": "CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]", "cid": 6753, "name": "Compound_6753", "mw": 268.27 }, { "smiles": "CC1=C(C2=CC=CC=C2C(=C1)N)O", "cid": 6754, "name": "Compound_6754", "mw": 173.21 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=O)C2=O)O", "cid": 6755, "name": "Compound_6755", "mw": 174.15 }, { "smiles": "CCOC(=O)O[C@@H]([C@@H]1C[C@H]2CCN1C[C@@H]2C=C)C3=C4C=C(C=CC4=NC=C3)OC", "cid": 6757, "name": "Compound_6757", "mw": 396.49 }, { "smiles": "CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC", "cid": 6758, "name": "Compound_6758", "mw": 394.42 }, { "smiles": "CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](CO)O)O)O", "cid": 6759, "name": "Compound_6759", "mw": 376.37 }, { "smiles": "COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC", "cid": 6760, "name": "Compound_6760", "mw": 259.26 }, { "smiles": "C1CN(CCC1C(=O)N)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl", "cid": 6761, "name": "Compound_6761", "mw": 401.96 }, { "smiles": "CC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl", "cid": 6762, "name": "Compound_6762", "mw": 446.02 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C(=O)C2=O", "cid": 6763, "name": "Compound_6763", "mw": 208.22 }, { "smiles": "C1=CC2=C(C(=O)C(=O)C3=C2C=CC=N3)N=C1", "cid": 6764, "name": "Compound_6764", "mw": 210.19 }, { "smiles": "CCC(C1=CC(=C(C=C1)OC(=O)CC)C)C(CC)C2=CC(=C(C=C2)OC(=O)CC)C", "cid": 6765, "name": "Compound_6765", "mw": 410.55 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2C3=CC=CC=C3", "cid": 6766, "name": "Compound_6766", "mw": 230.31 }, { "smiles": "CC=C(C1=CC=C(C=C1)OC(=O)C)C(=CC)C2=CC=C(C=C2)OC(=O)C", "cid": 6767, "name": "Compound_6767", "mw": 350.41 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1)C(=O)C3CC4CCN3CC4C=C", "cid": 6768, "name": "Compound_6768", "mw": 322.41 }, { "smiles": "CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)O[C@@H]2C[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC)NC6=C5C=CC(=C6)OC)OC", "cid": 6769, "name": "Compound_6769", "mw": 666.72 }, { "smiles": "C1CN2CC3=C(CC2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6", "cid": 6770, "name": "Compound_6770", "mw": 323.35 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)Cl)N", "cid": 6771, "name": "Compound_6771", "mw": 257.68 }, { "smiles": "CCC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O", "cid": 6772, "name": "Compound_6772", "mw": 236.27 }, { "smiles": "CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O", "cid": 6773, "name": "Compound_6773", "mw": 222.24 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3N=CC=C4", "cid": 6774, "name": "Compound_6774", "mw": 229.28 }, { "smiles": "C(#N)C1=C(C(=O)C(=C(C1=O)Cl)Cl)C#N", "cid": 6775, "name": "Compound_6775", "mw": 227.01 }, { "smiles": "C1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O", "cid": 6776, "name": "Compound_6776", "mw": 240.21 }, { "smiles": "C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3", "cid": 6777, "name": "Compound_6777", "mw": 330.42 }, { "smiles": "C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3", "cid": 6778, "name": "Compound_6778", "mw": 318.33 }, { "smiles": "CCCCOC(=O)C1=CC=CC=C1C(=O)OC2CCCCC2", "cid": 6779, "name": "Compound_6779", "mw": 304.39 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O", "cid": 6780, "name": "Compound_6780", "mw": 208.22 }, { "smiles": "CCOC(=O)C1=CC=CC=C1C(=O)OCC", "cid": 6781, "name": "Compound_6781", "mw": 222.24 }, { "smiles": "CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C", "cid": 6782, "name": "Compound_6782", "mw": 278.35 }, { "smiles": "C1=CC=C(C=C1)[Hg].C1=CC=C(C=C1)[Hg].C1=CC=C(C(=C1)C(=O)O)C(=O)O", "cid": 6783, "name": "Compound_6783", "mw": 721.52 }, { "smiles": "CCCCC(CC)COC(=O)C1CCCCC1C(=O)OCC(CC)CCCC", "cid": 6784, "name": "Compound_6784", "mw": 396.61 }, { "smiles": "CCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCC", "cid": 6785, "name": "Compound_6785", "mw": 280.28 }, { "smiles": "CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC", "cid": 6786, "name": "Compound_6786", "mw": 334.46 }, { "smiles": "CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC", "cid": 6787, "name": "Compound_6787", "mw": 418.62 }, { "smiles": "CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCC", "cid": 6788, "name": "Compound_6788", "mw": 446.67 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=CC=O)C)C", "cid": 6789, "name": "Compound_6789", "mw": 201.27 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N", "cid": 6790, "name": "Compound_6790", "mw": 223.25 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)O", "cid": 6791, "name": "Compound_6791", "mw": 224.24 }, { "smiles": "C1=CC2=C(C=CC(=C2N=C1)O)S(=O)(=O)O", "cid": 6792, "name": "Compound_6792", "mw": 225.22 }, { "smiles": "C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)N", "cid": 6793, "name": "Compound_6793", "mw": 223.25 }, { "smiles": "C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31.[Br-].[Br-]", "cid": 6794, "name": "Compound_6794", "mw": 344.05 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC=N3", "cid": 6796, "name": "Compound_6796", "mw": 179.22 }, { "smiles": "CC1=NC2=C(C=C1)C3=CC=CC=C3C=C2", "cid": 6797, "name": "Compound_6797", "mw": 193.25 }, { "smiles": "CCC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)CC)I", "cid": 6798, "name": "Compound_6798", "mw": 641.97 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)O", "cid": 6799, "name": "Compound_6799", "mw": 232.67 }, { "smiles": "CCC1=C(C(=C(C(=C1Br)Br)Br)Br)Br", "cid": 6800, "name": "Compound_6800", "mw": 500.65 }, { "smiles": "CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O", "cid": 6801, "name": "Compound_6801", "mw": 342.44 }, { "smiles": "C1=CC(=C(C(=C1Cl)CC(=O)O)Cl)Cl", "cid": 6805, "name": "Compound_6805", "mw": 239.48 }, { "smiles": "CC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I", "cid": 6806, "name": "Compound_6806", "mw": 556.86 }, { "smiles": "C1=CC(=C(C(=C1)[N+](=O)[O-])O)C(=O)O", "cid": 6807, "name": "Compound_6807", "mw": 183.12 }, { "smiles": "C1C=CCC2C1C(=O)NC2=O", "cid": 6808, "name": "Compound_6808", "mw": 151.16 }, { "smiles": "C1=CC=C2C(=C1)C(=O)NC2=O", "cid": 6809, "name": "Compound_6809", "mw": 147.13 }, { "smiles": "C1C=CCC2C1C(=O)OC2=O", "cid": 6810, "name": "Compound_6810", "mw": 152.15 }, { "smiles": "C1=CC=C2C(=C1)C(=O)OC2=O", "cid": 6811, "name": "Compound_6811", "mw": 148.12 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)O", "cid": 6812, "name": "Compound_6812", "mw": 208.24 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O", "cid": 6813, "name": "Compound_6813", "mw": 226.23 }, { "smiles": "C1=CC=C(C(=C1)C(=O)C2=CC=C(C=C2)O)C(=O)O", "cid": 6814, "name": "Compound_6814", "mw": 242.23 }, { "smiles": "CCCC(C1=CC(=C(C=C1C)O)C(C)(C)C)C2=CC(=C(C=C2C)O)C(C)(C)C", "cid": 6815, "name": "Compound_6815", "mw": 382.59 }, { "smiles": "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O", "cid": 6816, "name": "Compound_6816", "mw": 767.54 }, { "smiles": "CN1C2=CC=CC=C2N=C3C1=CC=CC3=O", "cid": 6817, "name": "Compound_6817", "mw": 210.24 }, { "smiles": "CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCCCC", "cid": 6818, "name": "Compound_6818", "mw": 334.46 }, { "smiles": "CCCCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCCCC", "cid": 6819, "name": "Compound_6819", "mw": 336.38 }, { "smiles": "COC(=O)C1=CC=CC=C1C(=O)OCCC(CO)O", "cid": 6820, "name": "Compound_6820", "mw": 268.26 }, { "smiles": "CC1=CC(=CC=C1)NC(=O)C2=CC=CC=C2C(=O)O", "cid": 6821, "name": "Compound_6821", "mw": 255.27 }, { "smiles": "COC1=CC(=C2C(=C1)C=CC=N2)[N+](=O)[O-]", "cid": 6822, "name": "Compound_6822", "mw": 204.19 }, { "smiles": "CC1=CC(=C(C=C1)C)N=NC2=C(C=CC3=CC=CC=C32)O", "cid": 6823, "name": "Compound_6823", "mw": 276.34 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)N", "cid": 6824, "name": "Compound_6824", "mw": 247.3 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=CC=N3)O", "cid": 6825, "name": "Compound_6825", "mw": 249.27 }, { "smiles": "CNC1=CC=CC=C1C(=O)OC", "cid": 6826, "name": "Compound_6826", "mw": 165.19 }, { "smiles": "CCC(C1=CC=C(C=C1)O)C(CC)C(C)C2=CC=C(C=C2)O", "cid": 6827, "name": "Compound_6827", "mw": 298.43 }, { "smiles": "CCN(C1=CC=CC=C1)C(=O)N(CC)C2=CC=CC=C2", "cid": 6828, "name": "Compound_6828", "mw": 268.36 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2[N+](=O)[O-]", "cid": 6829, "name": "Compound_6829", "mw": 199.21 }, { "smiles": "CN1[C@@H]2CC[C@@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 6832, "name": "Compound_6832", "mw": 307.44 }, { "smiles": "CCN(CC)C(C)C=C(C1=CC=CS1)C2=CC=CS2", "cid": 6833, "name": "Compound_6833", "mw": 291.49 }, { "smiles": "CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2", "cid": 6834, "name": "Compound_6834", "mw": 319.25 }, { "smiles": "COC1=CC=CC=C1C2=CC=CC=C2", "cid": 6835, "name": "Compound_6835", "mw": 184.24 }, { "smiles": "CCN1C2=CC=CC=C2C3=CC=CC=C31", "cid": 6836, "name": "Compound_6836", "mw": 195.26 }, { "smiles": "C1=CC=C(C=C1)C(C#N)C2=CC=CC=C2", "cid": 6837, "name": "Compound_6837", "mw": 193.25 }, { "smiles": "C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O", "cid": 6838, "name": "Compound_6838", "mw": 198.22 }, { "smiles": "CN1C(=O)CC(C1=O)C2=CC=CC=C2", "cid": 6839, "name": "Compound_6839", "mw": 189.21 }, { "smiles": "COC(CC1=CC=CC2=C1OC(=O)C(=C2)C(=O)O)C[Hg].O", "cid": 6840, "name": "Compound_6840", "mw": 479.86 }, { "smiles": "COC(CC1=CC=CC2=C1OC(=O)C(=C2)C(=O)O)C[Hg]", "cid": 6841, "name": "Compound_6841", "mw": 461.84 }, { "smiles": "C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.[Cl-]", "cid": 6842, "name": "Compound_6842", "mw": 259.74 }, { "smiles": "CCCOC1=C(C=CC(=C1)N)C(=O)OCCN(CC)CC", "cid": 6843, "name": "Compound_6843", "mw": 294.39 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O", "cid": 6844, "name": "Compound_6844", "mw": 188.18 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2CCl", "cid": 6845, "name": "Compound_6845", "mw": 176.65 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C#N", "cid": 6846, "name": "Compound_6846", "mw": 153.18 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)O", "cid": 6847, "name": "Compound_6847", "mw": 172.18 }, { "smiles": "CN(C)C1=CC=CC2=CC=CC=C21", "cid": 6848, "name": "Compound_6848", "mw": 171.24 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-]", "cid": 6849, "name": "Compound_6849", "mw": 173.17 }, { "smiles": "C1=CC2=C(C=C(C=C2)N)C(=C1)S(=O)(=O)O", "cid": 6850, "name": "Compound_6850", "mw": 223.25 }, { "smiles": "C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)S(=O)(=O)O)N", "cid": 6851, "name": "Compound_6851", "mw": 303.32 }, { "smiles": "C1=CC=C2C(=C1)C3=C(N2)C=CC(=C3)NC4=CC=C(C=C4)O", "cid": 6852, "name": "Compound_6852", "mw": 274.32 }, { "smiles": "C1C2=CC=CC=C2C3=CC=CC=C31", "cid": 6853, "name": "Compound_6853", "mw": 166.22 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3N2", "cid": 6854, "name": "Compound_6854", "mw": 167.21 }, { "smiles": "C1=CC=C(C=C1)C(=O)OC2=CC=CC3=C2N=CC=C3", "cid": 6855, "name": "Compound_6855", "mw": 249.27 }, { "smiles": "C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)Br", "cid": 6856, "name": "Compound_6856", "mw": 247.09 }, { "smiles": "CCCCC1=CC2=CC=CC=C2C(=N1)OCCN(C)C", "cid": 6857, "name": "Compound_6857", "mw": 272.39 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C=O", "cid": 6858, "name": "Compound_6858", "mw": 196.2 }, { "smiles": "C[Hg+].C1=CC2=C(C(=C1)[O-])N=CC=C2", "cid": 6859, "name": "Compound_6859", "mw": 359.78 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2CC(=O)N", "cid": 6861, "name": "Compound_6861", "mw": 185.23 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2CC(=O)O", "cid": 6862, "name": "Compound_6862", "mw": 186.21 }, { "smiles": "C1=CC2=C(C=CC(=C2)O)C(=C1)N", "cid": 6865, "name": "Compound_6865", "mw": 159.19 }, { "smiles": "C1=CC2=C(C=CN=C2C=C1Cl)Cl", "cid": 6866, "name": "Compound_6866", "mw": 198.05 }, { "smiles": "CC1=CC(=O)OC2=C1C=CC(=C2)N(C)C", "cid": 6867, "name": "Compound_6867", "mw": 203.24 }, { "smiles": "C1=CC2=C(C=C(C=C2C=C1N)S(=O)(=O)O)O", "cid": 6868, "name": "Compound_6868", "mw": 239.25 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C", "cid": 6869, "name": "Compound_6869", "mw": 350.4 }, { "smiles": "CC(=O)NC1=C2C(=CSS2)N(C1=O)C", "cid": 6870, "name": "Compound_6870", "mw": 228.3 }, { "smiles": "CCOC=C(C(=O)OCC)C(=O)OCC", "cid": 6871, "name": "Compound_6871", "mw": 216.23 }, { "smiles": "C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2O", "cid": 6872, "name": "Compound_6872", "mw": 213.24 }, { "smiles": "CC(C)COC(=O)C1=CC=CC=C1O", "cid": 6873, "name": "Compound_6873", "mw": 194.23 }, { "smiles": "CC(C)CCOC(=O)C1=CC=CC=C1O", "cid": 6874, "name": "Compound_6874", "mw": 208.26 }, { "smiles": "C1CCNC(C1)CCOC(=O)C2=CC=CC=C2N", "cid": 6875, "name": "Compound_6875", "mw": 248.33 }, { "smiles": "CC(=O)OC1=CC=CC=C1C(=O)OCCO", "cid": 6876, "name": "Compound_6876", "mw": 224.21 }, { "smiles": "CCOC(=O)C1=CC=CC=C1N", "cid": 6877, "name": "Compound_6877", "mw": 165.19 }, { "smiles": "C1=CC=C(C(=C1)C(=O)OCCO)O", "cid": 6880, "name": "Compound_6880", "mw": 182.17 }, { "smiles": "C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2N", "cid": 6881, "name": "Compound_6881", "mw": 253.3 }, { "smiles": "C1=C(C=C(C2=C1N=NO2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 6882, "name": "Compound_6882", "mw": 210.1 }, { "smiles": "C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-]", "cid": 6883, "name": "Compound_6883", "mw": 236.14 }, { "smiles": "COC1=C(C=C(C=C1Cl)Cl)Cl", "cid": 6884, "name": "Compound_6884", "mw": 211.47 }, { "smiles": "C1C2=CC=CC=C2C(=O)O1", "cid": 6885, "name": "Compound_6885", "mw": 134.13 }, { "smiles": "CC1=CCCC(=C)[C@H]2CC([C@@H]2CC1)(C)C", "cid": 6887, "name": "Compound_6887", "mw": 204.36 }, { "smiles": "CC1=NN(C(=C1)OC(=O)N(C)C)C2=CC=CC=C2", "cid": 6888, "name": "Compound_6888", "mw": 245.28 }, { "smiles": "C1=CC2=C(C=C1Br)C(=O)C(=O)N2", "cid": 6889, "name": "Compound_6889", "mw": 226.03 }, { "smiles": "CN(C)CC1=CNC2=CC=CC=C21", "cid": 6890, "name": "Compound_6890", "mw": 174.25 }, { "smiles": "CC1([C@@H](N2[C@H](S1)CC2=O)C(=O)O)C", "cid": 6891, "name": "Compound_6891", "mw": 201.25 }, { "smiles": "CC1=C(C(=CC=C1)N)C", "cid": 6893, "name": "Compound_6893", "mw": 121.18 }, { "smiles": "CC1=C(C=CC=C1Cl)N", "cid": 6894, "name": "Compound_6894", "mw": 141.6 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)Cl", "cid": 6895, "name": "Compound_6895", "mw": 181.45 }, { "smiles": "CC1=C(C(=CC=C1)C)N", "cid": 6896, "name": "Compound_6896", "mw": 121.18 }, { "smiles": "CC1=C(C(=CC=C1)Cl)N", "cid": 6897, "name": "Compound_6897", "mw": 141.6 }, { "smiles": "CC1=C(C(=CC=C1)Cl)O", "cid": 6898, "name": "Compound_6898", "mw": 142.58 }, { "smiles": "C1=CC(=C(C(=C1)Cl)O)Cl", "cid": 6899, "name": "Compound_6899", "mw": 163.0 }, { "smiles": "C[N+](C)(C)CCO.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O", "cid": 6900, "name": "Compound_6900", "mw": 253.25 }, { "smiles": "C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl", "cid": 6901, "name": "Compound_6901", "mw": 260.76 }, { "smiles": "C1[C@H]([C@H]([C@@H](C(O1)O)O)O)O", "cid": 6902, "name": "Compound_6902", "mw": 150.13 }, { "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)C.C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O-]", "cid": 6903, "name": "Compound_6903", "mw": 549.88 }, { "smiles": "C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O", "cid": 6904, "name": "Compound_6904", "mw": 180.16 }, { "smiles": "C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br", "cid": 6905, "name": "Compound_6905", "mw": 551.49 }, { "smiles": "CC1=C(C(=C(C(=C1Br)Br)Br)Br)Br", "cid": 6906, "name": "Compound_6906", "mw": 486.62 }, { "smiles": "C1(C(C(C(C(C1Br)Br)Br)Br)Br)Cl", "cid": 6907, "name": "Compound_6907", "mw": 513.09 }, { "smiles": "CC1=C(C(=C(C(=C1C)C)C)C)C", "cid": 6908, "name": "Compound_6908", "mw": 162.28 }, { "smiles": "C1(=O)N(C(=O)N(C(=O)N1Cl)Cl)Cl", "cid": 6909, "name": "Compound_6909", "mw": 232.41 }, { "smiles": "CCCCOC(=O)[C@@H]([C@H](C(=O)OCCCC)O)O", "cid": 6910, "name": "Compound_6910", "mw": 262.3 }, { "smiles": "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)COC", "cid": 6911, "name": "Compound_6911", "mw": 250.38 }, { "smiles": "C([C@H](C([C@H](CO)O)O)O)O", "cid": 6912, "name": "Compound_6912", "mw": 152.15 }, { "smiles": "CC1=CC(=C(C(=C1)C)N)C", "cid": 6913, "name": "Compound_6913", "mw": 135.21 }, { "smiles": "C1=C(C=C(C(=C1Cl)O)Cl)Cl", "cid": 6914, "name": "Compound_6914", "mw": 197.45 }, { "smiles": "CCC(CC)C(=O)O", "cid": 6915, "name": "Compound_6915", "mw": 116.16 }, { "smiles": "CCN(CC)C(=O)Cl", "cid": 6916, "name": "Compound_6916", "mw": 135.59 }, { "smiles": "C=CN1CCCC1=O", "cid": 6917, "name": "Compound_6917", "mw": 111.14 }, { "smiles": "C1=CSC=C1C(=O)O", "cid": 6918, "name": "Compound_6918", "mw": 128.15 }, { "smiles": "C1=COC(=C1)C(=O)O", "cid": 6919, "name": "Compound_6919", "mw": 112.08 }, { "smiles": "CC(=O)C1=CC=CS1", "cid": 6920, "name": "Compound_6920", "mw": 126.18 }, { "smiles": "C1=CC=C(C(=C1)C(F)(F)F)Cl", "cid": 6921, "name": "Compound_6921", "mw": 180.56 }, { "smiles": "C1=CC=C(C(=C1)C(F)(F)F)N", "cid": 6922, "name": "Compound_6922", "mw": 161.13 }, { "smiles": "CC(C)(C)C1=CC=CC=C1O", "cid": 6923, "name": "Compound_6923", "mw": 150.22 }, { "smiles": "CC1=CC=CC=C1S(=O)(=O)N", "cid": 6924, "name": "Compound_6924", "mw": 171.22 }, { "smiles": "CC1=CC=CC=C1S(=O)(=O)O", "cid": 6925, "name": "Compound_6925", "mw": 172.2 }, { "smiles": "C1=CC=C(C(=C1)N)S(=O)(=O)O", "cid": 6926, "name": "Compound_6926", "mw": 173.19 }, { "smiles": "C1=C(C=C(C(=C1N)O)S(=O)(=O)O)Cl", "cid": 6927, "name": "Compound_6927", "mw": 223.64 }, { "smiles": "CCC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)CC)C(C)(C)C)O", "cid": 6928, "name": "Compound_6928", "mw": 368.56 }, { "smiles": "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO", "cid": 6929, "name": "Compound_6929", "mw": 236.35 }, { "smiles": "CCC1=CC2=C(C=C1C(=O)C)C(CCC2(C)C)(C)C", "cid": 6930, "name": "Compound_6930", "mw": 258.4 }, { "smiles": "C1=CC(=C(C=C1O)C(F)(F)F)[N+](=O)[O-]", "cid": 6931, "name": "Compound_6931", "mw": 207.11 }, { "smiles": "CC(C)(C)C1=C(C=CC(=C1)O)OC", "cid": 6932, "name": "Compound_6932", "mw": 180.25 }, { "smiles": "C1=CC(=C(C=C1N)S(=O)(=O)O)Cl", "cid": 6933, "name": "Compound_6933", "mw": 207.64 }, { "smiles": "CC1=CC(=C(C=C1)N)S(=O)(=O)O", "cid": 6934, "name": "Compound_6934", "mw": 187.22 }, { "smiles": "CC1=CC(=C(C=C1Cl)N)S(=O)(=O)O", "cid": 6935, "name": "Compound_6935", "mw": 221.66 }, { "smiles": "CC1=CC(=C(C=C1Cl)S(=O)(=O)O)N", "cid": 6936, "name": "Compound_6936", "mw": 221.66 }, { "smiles": "CC1=CC(=C(C=C1)C(C)(C)C)O", "cid": 6937, "name": "Compound_6937", "mw": 164.25 }, { "smiles": "CC1=CC(=C(C=C1)S(=O)(=O)O)C", "cid": 6938, "name": "Compound_6938", "mw": 186.23 }, { "smiles": "CC(=O)NC1=CC(=C(C=C1)S(=O)(=O)O)N", "cid": 6939, "name": "Compound_6939", "mw": 230.24 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)Br", "cid": 6940, "name": "Compound_6940", "mw": 201.02 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)I", "cid": 6941, "name": "Compound_6941", "mw": 248.02 }, { "smiles": "C1=CC=C(C(=C1)C(=O)N)N", "cid": 6942, "name": "Compound_6942", "mw": 136.15 }, { "smiles": "CC(C)C1=CC=CC=C1O", "cid": 6943, "name": "Compound_6943", "mw": 136.19 }, { "smiles": "CC1=CC=CC=C1[N+](=O)[O-]", "cid": 6944, "name": "Compound_6944", "mw": 137.14 }, { "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])Cl", "cid": 6945, "name": "Compound_6945", "mw": 157.56 }, { "smiles": "C1=CC=C(C(=C1)N)[N+](=O)[O-]", "cid": 6946, "name": "Compound_6946", "mw": 138.13 }, { "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])O", "cid": 6947, "name": "Compound_6947", "mw": 139.11 }, { "smiles": "C1=C(C=C(C(=C1C(=O)O)I)I)I", "cid": 6948, "name": "Compound_6948", "mw": 499.81 }, { "smiles": "CC1CCC(=C(C)C)CC2=C1CCC2C", "cid": 6949, "name": "Compound_6949", "mw": 204.36 }, { "smiles": "CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O", "cid": 6950, "name": "Compound_6950", "mw": 240.21 }, { "smiles": "C1=C(C=C(C(=C1C(=O)O)Cl)[N+](=O)[O-])Cl", "cid": 6951, "name": "Compound_6951", "mw": 236.01 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])Cl", "cid": 6952, "name": "Compound_6952", "mw": 218.55 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])[N+](=O)[O-]", "cid": 6953, "name": "Compound_6953", "mw": 247.55 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]", "cid": 6954, "name": "Compound_6954", "mw": 229.1 }, { "smiles": "C1=CC=C(C(=C1)C(=O)Cl)C(=O)Cl", "cid": 6955, "name": "Compound_6955", "mw": 203.02 }, { "smiles": "C1=CC=C(C(=C1)C(=O)N)C(=O)N", "cid": 6956, "name": "Compound_6956", "mw": 164.16 }, { "smiles": "C1=CC=C(C(=C1)C(=O)N)C(=O)O", "cid": 6957, "name": "Compound_6957", "mw": 165.15 }, { "smiles": "C1CCC(=C(C1)C(=O)O)C(=O)O", "cid": 6958, "name": "Compound_6958", "mw": 170.16 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O", "cid": 6959, "name": "Compound_6959", "mw": 248.17 }, { "smiles": "CCCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCC)C(=O)OCCCCCCCC", "cid": 6960, "name": "Compound_6960", "mw": 546.79 }, { "smiles": "C1=C(C(=CC(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O", "cid": 6961, "name": "Compound_6961", "mw": 254.15 }, { "smiles": "C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)C(=O)O", "cid": 6962, "name": "Compound_6962", "mw": 246.2 }, { "smiles": "CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC", "cid": 6963, "name": "Compound_6963", "mw": 362.51 }, { "smiles": "C1=CC(=C(C=C1Cl)C(=O)O)C(=O)O", "cid": 6964, "name": "Compound_6964", "mw": 200.58 }, { "smiles": "CCCCCCCCCCCCC1=CC2=C(C=C1)NC(C=C2C)(C)C", "cid": 6965, "name": "Compound_6965", "mw": 341.58 }, { "smiles": "C1=C2C(=CC3=C1C(=O)OC3=O)C(=O)OC2=O", "cid": 6966, "name": "Compound_6966", "mw": 218.12 }, { "smiles": "CN(C)C(=S)SC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 6967, "name": "Compound_6967", "mw": 287.32 }, { "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])C(=O)NC2=O", "cid": 6969, "name": "Compound_6969", "mw": 192.13 }, { "smiles": "CC1CCC(C(C1)OC(=O)C2=CC=CC=C2O)C(C)C", "cid": 6970, "name": "Compound_6970", "mw": 276.38 }, { "smiles": "CC(=O)NC1=CC=CC=C1C(=O)O", "cid": 6971, "name": "Compound_6971", "mw": 179.17 }, { "smiles": "C1=CC(=C(C=C1Br)C(=O)O)O", "cid": 6972, "name": "Compound_6972", "mw": 217.02 }, { "smiles": "CC1=CC(=C(C=C1)O)C(=O)O", "cid": 6973, "name": "Compound_6973", "mw": 152.15 }, { "smiles": "CC1=CC(=C(C=C1)C)[N+](=O)[O-]", "cid": 6974, "name": "Compound_6974", "mw": 151.16 }, { "smiles": "CC1=C(C=C(C=C1)Cl)[N+](=O)[O-]", "cid": 6975, "name": "Compound_6975", "mw": 171.58 }, { "smiles": "CC1=CC(=C(C=C1)Cl)[N+](=O)[O-]", "cid": 6976, "name": "Compound_6976", "mw": 171.58 }, { "smiles": "C1=CC(=C(C=C1Cl)[N+](=O)[O-])Cl", "cid": 6977, "name": "Compound_6977", "mw": 192.0 }, { "smiles": "CC1=CC(=C(C=C1)N)[N+](=O)[O-]", "cid": 6978, "name": "Compound_6978", "mw": 152.15 }, { "smiles": "C1=CC(=C(C=C1Cl)[N+](=O)[O-])N", "cid": 6979, "name": "Compound_6979", "mw": 172.57 }, { "smiles": "C1=CC(=C(C=C1Cl)[N+](=O)[O-])O", "cid": 6980, "name": "Compound_6980", "mw": 173.56 }, { "smiles": "CC1=CC(=C(C=C1Cl)C(C)C)O", "cid": 6982, "name": "Compound_6982", "mw": 184.67 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)[N+](=O)[O-]", "cid": 6983, "name": "Compound_6983", "mw": 226.45 }, { "smiles": "CCC(C)C1=CC=CC=C1O", "cid": 6984, "name": "Compound_6984", "mw": 150.22 }, { "smiles": "CC1=CC(=C(C=C1)C(=O)C)C", "cid": 6985, "name": "Compound_6985", "mw": 148.2 }, { "smiles": "CC1CCC(C(=O)C1)C(C)C", "cid": 6986, "name": "Compound_6986", "mw": 154.25 }, { "smiles": "CC1=CC(=O)C(CC1)C(C)C", "cid": 6987, "name": "Compound_6987", "mw": 152.24 }, { "smiles": "CC1CCC(=C(C)C)C(=O)C1", "cid": 6988, "name": "Compound_6988", "mw": 152.24 }, { "smiles": "CC1=CC(=C(C=C1)C(C)C)O", "cid": 6989, "name": "Compound_6989", "mw": 150.22 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)O)O", "cid": 6990, "name": "Compound_6990", "mw": 152.15 }, { "smiles": "CC1=CC(=C(C=C1)[N+](=O)[O-])C", "cid": 6991, "name": "Compound_6991", "mw": 151.16 }, { "smiles": "CC1=CC=CC=C1CBr", "cid": 6992, "name": "Compound_6992", "mw": 185.06 }, { "smiles": "CC1=CC=CC=C1CN", "cid": 6993, "name": "Compound_6993", "mw": 121.18 }, { "smiles": "CC1=CC=CC=C1CO", "cid": 6994, "name": "Compound_6994", "mw": 122.17 }, { "smiles": "CCC1=CC=CC=C1Cl", "cid": 6995, "name": "Compound_6995", "mw": 140.61 }, { "smiles": "C1=CC=C(C(=C1)C=O)Cl", "cid": 6996, "name": "Compound_6996", "mw": 140.57 }, { "smiles": "CCC1=CC=CC=C1O", "cid": 6997, "name": "Compound_6997", "mw": 122.17 }, { "smiles": "C1=CC=C(C(=C1)C=O)O", "cid": 6998, "name": "Compound_6998", "mw": 122.12 }, { "smiles": "C1=CC=C(C(=C1)O)[Hg]Cl", "cid": 6999, "name": "Compound_6999", "mw": 329.15 }, { "smiles": "COC1=CC=CC=C1N", "cid": 7000, "name": "Compound_7000", "mw": 123.15 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2Br", "cid": 7001, "name": "Compound_7001", "mw": 207.07 }, { "smiles": "CC1=CC=CC2=CC=CC=C12", "cid": 7002, "name": "Compound_7002", "mw": 142.2 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2Cl", "cid": 7003, "name": "Compound_7003", "mw": 162.62 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2I", "cid": 7004, "name": "Compound_7004", "mw": 254.07 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2O", "cid": 7005, "name": "Compound_7005", "mw": 144.17 }, { "smiles": "CC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl", "cid": 7007, "name": "Compound_7007", "mw": 267.54 }, { "smiles": "C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)N)O)S(=O)(=O)O", "cid": 7009, "name": "Compound_7009", "mw": 319.32 }, { "smiles": "CCC(C)C(C1=CC=CC=C1)C(=O)OCC[N+](C)(CC)CC.[Br-]", "cid": 7010, "name": "Compound_7010", "mw": 386.37 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)N", "cid": 7011, "name": "Compound_7011", "mw": 163.22 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)O", "cid": 7012, "name": "Compound_7012", "mw": 164.2 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32", "cid": 7013, "name": "Compound_7013", "mw": 219.29 }, { "smiles": "C1CCN2C[C@H]3C[C@@H]([C@H]2C1)CN4[C@H]3CCCC4", "cid": 7014, "name": "Compound_7014", "mw": 234.39 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2N", "cid": 7015, "name": "Compound_7015", "mw": 169.23 }, { "smiles": "C1CCC(CC1)C2CCCCC2=O", "cid": 7016, "name": "Compound_7016", "mw": 180.29 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2O", "cid": 7017, "name": "Compound_7017", "mw": 170.21 }, { "smiles": "C1C2=CC=CC=C2C(=O)C3=CC=CC=C31", "cid": 7018, "name": "Compound_7018", "mw": 194.23 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N", "cid": 7019, "name": "Compound_7019", "mw": 194.24 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3O2", "cid": 7020, "name": "Compound_7020", "mw": 196.2 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C=CC(=O)O", "cid": 7021, "name": "Compound_7021", "mw": 238.24 }, { "smiles": "C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)O)N", "cid": 7022, "name": "Compound_7022", "mw": 239.25 }, { "smiles": "COC1=CC(=C2C(=C1)C=CC=N2)N", "cid": 7023, "name": "Compound_7023", "mw": 174.2 }, { "smiles": "C1=C(C=C(C(=C1C=O)O)Br)Br", "cid": 7024, "name": "Compound_7024", "mw": 279.91 }, { "smiles": "CC(=C)C(=O)C(=CC(=O)O)OC", "cid": 7025, "name": "Compound_7025", "mw": 170.16 }, { "smiles": "CN(C)CC1=CC(=C(C(=C1)CN(C)C)O)CN(C)C", "cid": 7026, "name": "Compound_7026", "mw": 265.4 }, { "smiles": "C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O", "cid": 7027, "name": "Compound_7027", "mw": 178.14 }, { "smiles": "C[C@@H]([C@H](C1=CC=CC=C1)O)NC", "cid": 7028, "name": "Compound_7028", "mw": 165.24 }, { "smiles": "CCN(CC)C(C)C(=O)C1=CC=CC=C1", "cid": 7029, "name": "Compound_7029", "mw": 205.3 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Br", "cid": 7030, "name": "Compound_7030", "mw": 261.12 }, { "smiles": "CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C", "cid": 7031, "name": "Compound_7031", "mw": 268.36 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OC", "cid": 7032, "name": "Compound_7032", "mw": 242.27 }, { "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)O)Cl", "cid": 7033, "name": "Compound_7033", "mw": 253.13 }, { "smiles": "C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl", "cid": 7034, "name": "Compound_7034", "mw": 251.11 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)Cl", "cid": 7035, "name": "Compound_7035", "mw": 202.68 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)N", "cid": 7036, "name": "Compound_7036", "mw": 183.25 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)O", "cid": 7037, "name": "Compound_7037", "mw": 184.24 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=CC=N2", "cid": 7038, "name": "Compound_7038", "mw": 183.21 }, { "smiles": "CC1=CC(=C(C(=C1)CO)O)CO", "cid": 7039, "name": "Compound_7039", "mw": 168.19 }, { "smiles": "CC1=C(C=CC=C1N=C=O)N=C=O", "cid": 7040, "name": "Compound_7040", "mw": 174.16 }, { "smiles": "COC1=C(C(=CC=C1)OC)O", "cid": 7041, "name": "Compound_7041", "mw": 154.16 }, { "smiles": "C1=CC=C(C(=C1)C#N)C#N", "cid": 7042, "name": "Compound_7042", "mw": 128.13 }, { "smiles": "COC1=CC=CC=C1OC", "cid": 7043, "name": "Compound_7043", "mw": 138.17 }, { "smiles": "C1CCC2CCCCC2C1", "cid": 7044, "name": "Compound_7044", "mw": 138.25 }, { "smiles": "C1=CC=C2C(=C1)N=CC=N2", "cid": 7045, "name": "Compound_7045", "mw": 130.15 }, { "smiles": "C1CNCC2=CC=CC=C21", "cid": 7046, "name": "Compound_7046", "mw": 133.19 }, { "smiles": "C1=CC=C2C(=C1)C=CC=N2", "cid": 7047, "name": "Compound_7047", "mw": 129.16 }, { "smiles": "COC1=CC=CC=C1[N+](=O)[O-]", "cid": 7048, "name": "Compound_7048", "mw": 153.14 }, { "smiles": "C1=CC=C(C(=C1)C=O)S(=O)(=O)O", "cid": 7049, "name": "Compound_7049", "mw": 186.19 }, { "smiles": "CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)C", "cid": 7050, "name": "Compound_7050", "mw": 231.29 }, { "smiles": "CCCCN(C1=CC=CC=C1)C(=O)C", "cid": 7051, "name": "Compound_7051", "mw": 191.27 }, { "smiles": "COC1=CC(=C(C=C1)C(=O)O)OC", "cid": 7052, "name": "Compound_7052", "mw": 182.17 }, { "smiles": "CC1=C(NC2=CC=CC=C12)C", "cid": 7053, "name": "Compound_7053", "mw": 145.2 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(=O)N2", "cid": 7054, "name": "Compound_7054", "mw": 147.13 }, { "smiles": "CC1=CC2=CC=CC=C2C=C1", "cid": 7055, "name": "Compound_7055", "mw": 142.2 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)Cl", "cid": 7056, "name": "Compound_7056", "mw": 162.62 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)N", "cid": 7057, "name": "Compound_7057", "mw": 143.19 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)S", "cid": 7058, "name": "Compound_7058", "mw": 160.24 }, { "smiles": "CC1=CC2=C(C=C1)N=CC=C2", "cid": 7059, "name": "Compound_7059", "mw": 143.19 }, { "smiles": "CC1=NC2=CC=CC=C2C=C1", "cid": 7060, "name": "Compound_7060", "mw": 143.19 }, { "smiles": "CCN(CC)C1=CC=CC=C1", "cid": 7061, "name": "Compound_7061", "mw": 149.24 }, { "smiles": "CCN(CC)C1=CC(=CC=C1)O", "cid": 7062, "name": "Compound_7062", "mw": 165.24 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)S[As](C2=CC=C(C=C2)NC(=O)N)SC3=CC=CC=C3C(=O)O", "cid": 7063, "name": "Compound_7063", "mw": 516.43 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N", "cid": 7064, "name": "Compound_7064", "mw": 187.21 }, { "smiles": "C1N(CN(CN1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 7065, "name": "Compound_7065", "mw": 315.42 }, { "smiles": "CN(C)CCN(CC1=CSC=C1)C2=CC=CC=N2", "cid": 7066, "name": "Compound_7066", "mw": 261.39 }, { "smiles": "CCN(CCO)C1=CC=CC(=C1)C", "cid": 7067, "name": "Compound_7067", "mw": 179.26 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C3=CC4=CC=CC=C4C=C3O)OC)NC(=O)C5=CC6=CC=CC=C6C=C5O", "cid": 7068, "name": "Compound_7068", "mw": 584.63 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O", "cid": 7069, "name": "Compound_7069", "mw": 296.28 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N", "cid": 7070, "name": "Compound_7070", "mw": 253.13 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)N)N)N", "cid": 7071, "name": "Compound_7071", "mw": 214.27 }, { "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)C)N=C=O", "cid": 7072, "name": "Compound_7072", "mw": 264.28 }, { "smiles": "CC1=CC(=CC=C1)N(CCO)CCO", "cid": 7073, "name": "Compound_7073", "mw": 195.26 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2)O)Cl", "cid": 7074, "name": "Compound_7074", "mw": 204.66 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2)O)O", "cid": 7075, "name": "Compound_7075", "mw": 186.21 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)C3=CC=CC=C3", "cid": 7076, "name": "Compound_7076", "mw": 230.31 }, { "smiles": "CN(C)CCOC1=CC=CC=C1CC2=CC=CC=C2", "cid": 7077, "name": "Compound_7077", "mw": 255.36 }, { "smiles": "CC(=O)CC(=O)NC1=CC=CC=C1OC", "cid": 7078, "name": "Compound_7078", "mw": 207.23 }, { "smiles": "COC1=CC=CC=C1NC(=O)CC(=O)C2=CC=CC=C2", "cid": 7079, "name": "Compound_7079", "mw": 269.3 }, { "smiles": "C1=CC=C2C=C3C=C4C=CC=CC4=CC3=CC2=C1", "cid": 7080, "name": "Compound_7080", "mw": 228.29 }, { "smiles": "CC1=CC2=CC3=C(C=C(C(=C3)C)N)N=C2C=C1N", "cid": 7081, "name": "Compound_7081", "mw": 237.31 }, { "smiles": "C1=CC=C2C(=C1)NC3=C(S2)C=CC(=C3)C(F)(F)F", "cid": 7082, "name": "Compound_7082", "mw": 267.27 }, { "smiles": "CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2.[Cl-]", "cid": 7083, "name": "Compound_7083", "mw": 305.83 }, { "smiles": "CN(C)C1=CC2=C(C=C1)C=C3C=CC(=[N+](C)C)C=C3O2.[Cl-]", "cid": 7085, "name": "Compound_7085", "mw": 302.8 }, { "smiles": "CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N", "cid": 7087, "name": "Compound_7087", "mw": 240.33 }, { "smiles": "C1=CC=C2C(=C1)NC3=C(S2)C=CC(=C3)Cl", "cid": 7088, "name": "Compound_7088", "mw": 233.72 }, { "smiles": "C1=CC(=CC2=C1C=CC(=C2)S(=O)(=O)O)O", "cid": 7089, "name": "Compound_7089", "mw": 224.24 }, { "smiles": "C1CN(NC1=O)C2=CC=CC=C2", "cid": 7090, "name": "Compound_7090", "mw": 162.19 }, { "smiles": "C1=CC=C2C=C(C(=CC2=C1)O)O", "cid": 7091, "name": "Compound_7091", "mw": 160.17 }, { "smiles": "CC1=CC2=C(C=C1)OC(=O)C=C2", "cid": 7092, "name": "Compound_7092", "mw": 160.17 }, { "smiles": "CCN(CCCl)C1=CC=CC=C1", "cid": 7093, "name": "Compound_7093", "mw": 183.68 }, { "smiles": "C1CCC(CC1)C2CCCCC2", "cid": 7094, "name": "Compound_7094", "mw": 166.31 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2", "cid": 7095, "name": "Compound_7095", "mw": 154.21 }, { "smiles": "C1CN(CCN1)C2=CC=CC=C2", "cid": 7096, "name": "Compound_7096", "mw": 162.24 }, { "smiles": "CC(=O)OC(C1=CC=C(O1)[N+](=O)[O-])OC(=O)C", "cid": 7097, "name": "Compound_7097", "mw": 243.17 }, { "smiles": "CCN(CC1=CC=CC=C1)C2=CC=CC=C2", "cid": 7098, "name": "Compound_7098", "mw": 211.31 }, { "smiles": "C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N", "cid": 7099, "name": "Compound_7099", "mw": 209.25 }, { "smiles": "CCOC1=CC=CC=C1NCCC#N", "cid": 7100, "name": "Compound_7100", "mw": 190.25 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)Br", "cid": 7101, "name": "Compound_7101", "mw": 233.11 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)N", "cid": 7102, "name": "Compound_7102", "mw": 169.23 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)O", "cid": 7103, "name": "Compound_7103", "mw": 170.21 }, { "smiles": "C1=CC=C2C=C(C(=CC2=C1)C(=O)O)O", "cid": 7104, "name": "Compound_7104", "mw": 188.18 }, { "smiles": "C1=CC=C(C=C1)C2=CN=C(O2)C3=CC=CC=C3", "cid": 7105, "name": "Compound_7105", "mw": 221.26 }, { "smiles": "C1C2=CC=CC=C2NC3=CC=CC=C31", "cid": 7106, "name": "Compound_7106", "mw": 181.24 }, { "smiles": "C1C2=CC=CC=C2OC3=CC=CC=C31", "cid": 7107, "name": "Compound_7107", "mw": 182.22 }, { "smiles": "C1=CC=C2C(=C1)NC3=CC=CC=C3S2", "cid": 7108, "name": "Compound_7108", "mw": 199.28 }, { "smiles": "C1=CC=C2C(=C1)SC3=CC=CC=C3S2", "cid": 7109, "name": "Compound_7109", "mw": 216.33 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)Br)Br", "cid": 7110, "name": "Compound_7110", "mw": 312.0 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N)N", "cid": 7111, "name": "Compound_7111", "mw": 184.24 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)O)O", "cid": 7112, "name": "Compound_7112", "mw": 186.21 }, { "smiles": "CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2", "cid": 7113, "name": "Compound_7113", "mw": 196.25 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 7114, "name": "Compound_7114", "mw": 199.21 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "cid": 7115, "name": "Compound_7115", "mw": 230.31 }, { "smiles": "C1=CC2=C(C=CC(=C2)S(=O)(=O)O)C=C1N", "cid": 7116, "name": "Compound_7116", "mw": 223.25 }, { "smiles": "C1=CC2=C(C=CC(=C2)S(=O)(=O)O)C=C1O", "cid": 7117, "name": "Compound_7117", "mw": 224.24 }, { "smiles": "COC1=C(C=C(C=C1)CO)OC", "cid": 7118, "name": "Compound_7118", "mw": 168.19 }, { "smiles": "COC1=CC2=CC=CC=C2C=C1", "cid": 7119, "name": "Compound_7119", "mw": 158.2 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)N", "cid": 7120, "name": "Compound_7120", "mw": 164.25 }, { "smiles": "COC1=C(C=C(C=C1)C(=O)O)OC", "cid": 7121, "name": "Compound_7121", "mw": 182.17 }, { "smiles": "CC(=O)C1=CC2=CC=CC=C2C=C1", "cid": 7122, "name": "Compound_7122", "mw": 170.21 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)C(=O)O", "cid": 7123, "name": "Compound_7123", "mw": 172.18 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=N2)C(=O)O", "cid": 7124, "name": "Compound_7124", "mw": 173.17 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)Cl", "cid": 7125, "name": "Compound_7125", "mw": 226.68 }, { "smiles": "COC1=CC=CC=C1NCS(=O)(=O)O", "cid": 7126, "name": "Compound_7126", "mw": 217.25 }, { "smiles": "COC1=C(C=C(C=C1)CC=C)OC", "cid": 7127, "name": "Compound_7127", "mw": 178.23 }, { "smiles": "CC=CC1=CC(=C(C=C1)OC)OC", "cid": 7128, "name": "Compound_7128", "mw": 178.23 }, { "smiles": "CCOC1=CC2=CC=CC=C2C=C1", "cid": 7129, "name": "Compound_7129", "mw": 172.23 }, { "smiles": "CC(C)CC1=NC2=CC=CC=C2C=C1", "cid": 7130, "name": "Compound_7130", "mw": 185.27 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)OCCO", "cid": 7131, "name": "Compound_7131", "mw": 188.23 }, { "smiles": "CCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1.[Br-]", "cid": 7132, "name": "Compound_7132", "mw": 378.4 }, { "smiles": "COC1=CC=CC=C1CC(=O)O", "cid": 7134, "name": "Compound_7134", "mw": 166.18 }, { "smiles": "CC(=O)NC1=CC=CC=C1OC", "cid": 7135, "name": "Compound_7135", "mw": 165.19 }, { "smiles": "CC(=O)OC1=C(C=C(C=C1)CC=C)OC", "cid": 7136, "name": "Compound_7136", "mw": 206.24 }, { "smiles": "CC=CC1=CC(=C(C=C1)OC(=O)C)OC", "cid": 7137, "name": "Compound_7137", "mw": 206.24 }, { "smiles": "CC1=CC2=C(C=C1)C=CC(=N2)C", "cid": 7138, "name": "Compound_7138", "mw": 157.22 }, { "smiles": "COC1=C(C=C(C=C1)CC(=O)O)OC", "cid": 7139, "name": "Compound_7139", "mw": 196.2 }, { "smiles": "CC(C(=O)OC1=CC2=CC=CC=C2C=C1)O", "cid": 7140, "name": "Compound_7140", "mw": 216.24 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)NC3=CC=C(C=C3)O", "cid": 7141, "name": "Compound_7141", "mw": 235.29 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)NC3=CC=C(C=C3)NC4=CC5=CC=CC=C5C=C4", "cid": 7142, "name": "Compound_7142", "mw": 360.46 }, { "smiles": "COC1=C(C=CC(=C1)Cl)N", "cid": 7143, "name": "Compound_7143", "mw": 157.6 }, { "smiles": "CC1=CC(=C(C=C1)O)OC", "cid": 7144, "name": "Compound_7144", "mw": 138.17 }, { "smiles": "C1=CC=C(C=C1)C(CBr)Br", "cid": 7145, "name": "Compound_7145", "mw": 263.96 }, { "smiles": "CC(C=O)C1=CC=CC=C1", "cid": 7146, "name": "Compound_7146", "mw": 134.18 }, { "smiles": "CCC(C1=CC=CC=C1)O", "cid": 7147, "name": "Compound_7147", "mw": 136.19 }, { "smiles": "CCC(=O)C1=CC=CC=C1", "cid": 7148, "name": "Compound_7148", "mw": 134.18 }, { "smiles": "C1=CC=C(C=C1)C(CO)O", "cid": 7149, "name": "Compound_7149", "mw": 138.17 }, { "smiles": "COC(=O)C1=CC=CC=C1", "cid": 7150, "name": "Compound_7150", "mw": 136.15 }, { "smiles": "COC(=O)C1=CN=CC=C1", "cid": 7151, "name": "Compound_7151", "mw": 137.14 }, { "smiles": "C(CO)N(CC(=O)O)CC(=O)O", "cid": 7152, "name": "Compound_7152", "mw": 177.16 }, { "smiles": "CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O", "cid": 7153, "name": "Compound_7153", "mw": 214.65 }, { "smiles": "CC1=CC=CC=C1NC(=O)CC(=O)C", "cid": 7154, "name": "Compound_7154", "mw": 191.23 }, { "smiles": "CC1=CC=CC=C1N=C(N)N=C(N)N", "cid": 7155, "name": "Compound_7155", "mw": 191.24 }, { "smiles": "CC(=O)CC(=O)NC1=CC=CC=C1Cl", "cid": 7156, "name": "Compound_7156", "mw": 211.65 }, { "smiles": "C=CCN(CC=C)C(=O)CCl", "cid": 7157, "name": "Compound_7157", "mw": 173.64 }, { "smiles": "CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 7158, "name": "Compound_7158", "mw": 269.51 }, { "smiles": "C1=CC=C2C(=C1)N=C3C(=N2)SC(=S)S3", "cid": 7159, "name": "Compound_7159", "mw": 236.35 }, { "smiles": "CC(C)OC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 7160, "name": "Compound_7160", "mw": 297.56 }, { "smiles": "CCCCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 7161, "name": "Compound_7161", "mw": 311.59 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OCCCC(=O)O", "cid": 7162, "name": "Compound_7162", "mw": 283.54 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO", "cid": 7163, "name": "Compound_7163", "mw": 371.61 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO", "cid": 7164, "name": "Compound_7164", "mw": 369.59 }, { "smiles": "CCOC(=O)C1=CC=CC=C1", "cid": 7165, "name": "Compound_7165", "mw": 150.18 }, { "smiles": "CC(=O)CC(=O)C1=CC=CC=C1", "cid": 7166, "name": "Compound_7166", "mw": 162.19 }, { "smiles": "C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=CC=C2", "cid": 7167, "name": "Compound_7167", "mw": 226.23 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2", "cid": 7168, "name": "Compound_7168", "mw": 197.24 }, { "smiles": "C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2", "cid": 7169, "name": "Compound_7169", "mw": 198.22 }, { "smiles": "CCOC(=O)CC(=O)C1=CC=CC=C1", "cid": 7170, "name": "Compound_7170", "mw": 192.21 }, { "smiles": "CCCC(C)C1=CC=C(C=C1)O", "cid": 7171, "name": "Compound_7171", "mw": 164.25 }, { "smiles": "CNCC(C1=CC=C(C=C1)O)O", "cid": 7172, "name": "Compound_7172", "mw": 167.21 }, { "smiles": "CC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl", "cid": 7173, "name": "Compound_7173", "mw": 263.12 }, { "smiles": "CCCOC(=O)C1=CC=C(C=C1)N", "cid": 7174, "name": "Compound_7174", "mw": 179.22 }, { "smiles": "CCCOC(=O)C1=CC=C(C=C1)O", "cid": 7175, "name": "Compound_7175", "mw": 180.2 }, { "smiles": "CC(C)COC(=O)C1=CC=C(C=C1)N", "cid": 7176, "name": "Compound_7176", "mw": 193.25 }, { "smiles": "CCN(CC)CC(C)(C)COC(=O)C1=CC=C(C=C1)N", "cid": 7177, "name": "Compound_7177", "mw": 278.4 }, { "smiles": "C1=CC(=CC=C1C(=O)OOC(=O)C2=CC=C(C=C2)Cl)Cl", "cid": 7179, "name": "Compound_7179", "mw": 311.12 }, { "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)O", "cid": 7180, "name": "Compound_7180", "mw": 228.25 }, { "smiles": "CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N", "cid": 7181, "name": "Compound_7181", "mw": 284.37 }, { "smiles": "CCCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-]", "cid": 7182, "name": "Compound_7182", "mw": 209.2 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)OCC", "cid": 7183, "name": "Compound_7183", "mw": 265.35 }, { "smiles": "CCCCOC(=O)C1=CC=C(C=C1)O", "cid": 7184, "name": "Compound_7184", "mw": 194.23 }, { "smiles": "CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC", "cid": 7185, "name": "Compound_7185", "mw": 402.57 }, { "smiles": "C1=CC=C(C=C1)C(COC(=O)N)O", "cid": 7186, "name": "Compound_7186", "mw": 181.19 }, { "smiles": "C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2", "cid": 7187, "name": "Compound_7187", "mw": 242.23 }, { "smiles": "C1CCN(CC1)C(=S)SSC(=S)N2CCCCC2", "cid": 7188, "name": "Compound_7188", "mw": 320.57 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2", "cid": 7189, "name": "Compound_7189", "mw": 208.26 }, { "smiles": "C1=CC=C(C=C1)C(=O)O.C1=CC=C(C=C1)[Hg]", "cid": 7190, "name": "Compound_7190", "mw": 399.82 }, { "smiles": "C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2", "cid": 7191, "name": "Compound_7191", "mw": 213.24 }, { "smiles": "CCOC1=CC2=C(C=C1)N=C(S2)N", "cid": 7192, "name": "Compound_7192", "mw": 194.26 }, { "smiles": "CC(C)CCOC(=O)C1=CC=CC=C1", "cid": 7193, "name": "Compound_7193", "mw": 192.26 }, { "smiles": "C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2", "cid": 7194, "name": "Compound_7194", "mw": 226.28 }, { "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])NC=N2", "cid": 7195, "name": "Compound_7195", "mw": 163.14 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)C(=O)O", "cid": 7196, "name": "Compound_7196", "mw": 166.13 }, { "smiles": "CCCC1=CC2=C(C=C1)OCO2", "cid": 7197, "name": "Compound_7197", "mw": 164.2 }, { "smiles": "COC(=O)C1CCC(CC1)C(=O)OC", "cid": 7198, "name": "Compound_7198", "mw": 200.23 }, { "smiles": "CCCC1CCCCC1=O", "cid": 7199, "name": "Compound_7199", "mw": 140.23 }, { "smiles": "C1=CC=C(C(=C1)C=NO)O", "cid": 7200, "name": "Compound_7200", "mw": 137.14 }, { "smiles": "CCNC1=CC=CC=C1C", "cid": 7201, "name": "Compound_7201", "mw": 135.21 }, { "smiles": "CC1=CC=CC=C1NC=O", "cid": 7202, "name": "Compound_7202", "mw": 135.17 }, { "smiles": "CCOC1=CC=CC=C1N", "cid": 7203, "name": "Compound_7203", "mw": 137.18 }, { "smiles": "CC1=C(C=CC(=C1)Cl)OCC(=O)O", "cid": 7204, "name": "Compound_7204", "mw": 200.62 }, { "smiles": "CC1=C(C=CC(=C1)Cl)SCC(=O)O", "cid": 7205, "name": "Compound_7205", "mw": 216.69 }, { "smiles": "CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", "cid": 7206, "name": "Compound_7206", "mw": 277.15 }, { "smiles": "CC1=C(C=CC(=C1)Cl)OCCCC(=O)O", "cid": 7207, "name": "Compound_7207", "mw": 228.67 }, { "smiles": "C1=CC=C(C=C1)C(=O)OCCOC2=C(C=C(C=C2)Cl)Cl", "cid": 7208, "name": "Compound_7208", "mw": 311.16 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)OCCOP(OCCOC2=C(C=C(C=C2)Cl)Cl)OCCOC3=C(C=C(C=C3)Cl)Cl", "cid": 7209, "name": "Compound_7209", "mw": 649.12 }, { "smiles": "CC(CN=CC1=CC=CC=C1O)N=CC2=CC=CC=C2O", "cid": 7210, "name": "Compound_7210", "mw": 282.34 }, { "smiles": "CCCC(C(CC)CO)O", "cid": 7211, "name": "Compound_7211", "mw": 146.23 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)CCl", "cid": 7212, "name": "Compound_7212", "mw": 195.48 }, { "smiles": "C1=CC(=C(C=C1O)O)C=O", "cid": 7213, "name": "Compound_7213", "mw": 138.12 }, { "smiles": "CCC(=CC)C(=O)NC(=O)N", "cid": 7214, "name": "Compound_7214", "mw": 156.18 }, { "smiles": "CCN(CC)C(=S)SC(=S)N(CC)CC", "cid": 7215, "name": "Compound_7215", "mw": 264.49 }, { "smiles": "CCN(CC)C(=S)SCC(=C)Cl", "cid": 7216, "name": "Compound_7216", "mw": 223.79 }, { "smiles": "CCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CC", "cid": 7217, "name": "Compound_7217", "mw": 346.46 }, { "smiles": "C1C2CC(C1C=C2)C#N", "cid": 7218, "name": "Compound_7218", "mw": 119.17 }, { "smiles": "C1C=CC2=CC=CC=C21", "cid": 7219, "name": "Compound_7219", "mw": 116.16 }, { "smiles": "C1=CC2=NNN=C2C=C1", "cid": 7220, "name": "Compound_7220", "mw": 119.13 }, { "smiles": "C1=CC=C2C(=C1)C=CS2", "cid": 7221, "name": "Compound_7221", "mw": 134.2 }, { "smiles": "C1=CC=C2C(=C1)N=CS2", "cid": 7222, "name": "Compound_7222", "mw": 135.19 }, { "smiles": "CCCCCCCCCCCCCCCCCC1=NCCN1CCO", "cid": 7223, "name": "Compound_7223", "mw": 352.61 }, { "smiles": "CC1=CC2=CC=CC=C2N1", "cid": 7224, "name": "Compound_7224", "mw": 131.18 }, { "smiles": "CC1=NC2=CC=CC=C2O1", "cid": 7225, "name": "Compound_7225", "mw": 133.15 }, { "smiles": "C1=CC2=C(C=C1Cl)SC(=N2)N", "cid": 7226, "name": "Compound_7226", "mw": 184.65 }, { "smiles": "CC1=CC2=C(C=C1)SC(=N2)C", "cid": 7227, "name": "Compound_7227", "mw": 163.24 }, { "smiles": "CC(C)N(C(C)C)SC1=NC2=CC=CC=C2S1", "cid": 7228, "name": "Compound_7228", "mw": 266.44 }, { "smiles": "CCN(CC)C(=S)SC1=NC2=CC=CC=C2S1", "cid": 7229, "name": "Compound_7229", "mw": 282.46 }, { "smiles": "CC(C)(C)NSC1=NC2=CC=CC=C2S1", "cid": 7230, "name": "Compound_7230", "mw": 238.38 }, { "smiles": "C1COCCN1SSC2=NC3=CC=CC=C3S2", "cid": 7231, "name": "Compound_7231", "mw": 284.43 }, { "smiles": "C1CCC(CC1)NSC2=NC3=CC=CC=C3S2", "cid": 7232, "name": "Compound_7232", "mw": 264.42 }, { "smiles": "CCCCCCCCC=CCCCCCCCC1=NCCN1CCO", "cid": 7233, "name": "Compound_7233", "mw": 350.59 }, { "smiles": "C=CC(=O)OCC1CC2CC1C=C2", "cid": 7234, "name": "Compound_7234", "mw": 178.23 }, { "smiles": "CC1=CC=CC=C1Br", "cid": 7236, "name": "Compound_7236", "mw": 171.04 }, { "smiles": "CC1=CC=CC=C1C", "cid": 7237, "name": "Compound_7237", "mw": 106.17 }, { "smiles": "CC1=CC=CC=C1Cl", "cid": 7238, "name": "Compound_7238", "mw": 126.59 }, { "smiles": "C1=CC=C(C(=C1)Cl)Cl", "cid": 7239, "name": "Compound_7239", "mw": 147.0 }, { "smiles": "C1=CC=C(C(=C1)N)Cl", "cid": 7240, "name": "Compound_7240", "mw": 127.57 }, { "smiles": "CC1=CC=CC=C1F", "cid": 7241, "name": "Compound_7241", "mw": 110.13 }, { "smiles": "CC1=CC=CC=C1N", "cid": 7242, "name": "Compound_7242", "mw": 107.16 }, { "smiles": "C1=CC=C(C(=C1)N)N", "cid": 7243, "name": "Compound_7243", "mw": 108.14 }, { "smiles": "C1=CC=C(C(=C1)O)Br", "cid": 7244, "name": "Compound_7244", "mw": 173.01 }, { "smiles": "C1=CC=C(C(=C1)O)Cl", "cid": 7245, "name": "Compound_7245", "mw": 128.56 }, { "smiles": "C1COC(C(O1)Cl)Cl", "cid": 7246, "name": "Compound_7246", "mw": 157.0 }, { "smiles": "CC1=CC(=C(C=C1)C)C", "cid": 7247, "name": "Compound_7247", "mw": 120.19 }, { "smiles": "CC1=C(C=C(C=C1)N)C", "cid": 7248, "name": "Compound_7248", "mw": 121.18 }, { "smiles": "CC1=C(C=C(C=C1)O)C", "cid": 7249, "name": "Compound_7249", "mw": 122.17 }, { "smiles": "CC1=CC(=C(C=C1)N)C", "cid": 7250, "name": "Compound_7250", "mw": 121.18 }, { "smiles": "CC1=C(C=CC(=C1)Cl)N", "cid": 7251, "name": "Compound_7251", "mw": 141.6 }, { "smiles": "CC1=C(C=CC(=C1)N)N", "cid": 7252, "name": "Compound_7252", "mw": 122.17 }, { "smiles": "CC1=C(C=CC(=C1)O)O", "cid": 7253, "name": "Compound_7253", "mw": 124.14 }, { "smiles": "CC1=C(C=C(C=C1)Cl)Cl", "cid": 7254, "name": "Compound_7254", "mw": 161.03 }, { "smiles": "CC1=C(C=C(C=C1)N)Cl", "cid": 7255, "name": "Compound_7255", "mw": 141.6 }, { "smiles": "CC1=CC(=C(C=C1)Cl)Cl", "cid": 7256, "name": "Compound_7256", "mw": 161.03 }, { "smiles": "C1=CC(=C(C=C1N)Cl)Cl", "cid": 7257, "name": "Compound_7257", "mw": 162.02 }, { "smiles": "C1=CC(=C(C=C1O)Cl)Cl", "cid": 7258, "name": "Compound_7258", "mw": 163.0 }, { "smiles": "CC1=CC(=C(C=C1)C)N", "cid": 7259, "name": "Compound_7259", "mw": 121.18 }, { "smiles": "CC1=C(C=C(C=C1)Cl)N", "cid": 7260, "name": "Compound_7260", "mw": 141.6 }, { "smiles": "CC1=C(C=C(C=C1)N)N", "cid": 7261, "name": "Compound_7261", "mw": 122.17 }, { "smiles": "C1=CC(=C(C=C1Cl)N)Cl", "cid": 7262, "name": "Compound_7262", "mw": 162.02 }, { "smiles": "C1=CC(=C(C=C1Cl)N)N", "cid": 7263, "name": "Compound_7263", "mw": 142.59 }, { "smiles": "CC1=CC(=C(C=C1)O)N", "cid": 7264, "name": "Compound_7264", "mw": 123.15 }, { "smiles": "C1=CC(=C(C=C1Cl)N)O", "cid": 7265, "name": "Compound_7265", "mw": 143.57 }, { "smiles": "C1=CC(=C(C=C1N)N)O", "cid": 7266, "name": "Compound_7266", "mw": 124.14 }, { "smiles": "CC1=CC(=C(C=C1)C)O", "cid": 7267, "name": "Compound_7267", "mw": 122.17 }, { "smiles": "CCOC(=O)C(=O)OCC", "cid": 7268, "name": "Compound_7268", "mw": 146.14 }, { "smiles": "CC1=CC(=C(C=C1C)C)C", "cid": 7269, "name": "Compound_7269", "mw": 134.22 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)Cl", "cid": 7270, "name": "Compound_7270", "mw": 215.89 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)O", "cid": 7271, "name": "Compound_7271", "mw": 197.45 }, { "smiles": "CC1C(=O)OC(C(=O)O1)C", "cid": 7272, "name": "Compound_7272", "mw": 144.13 }, { "smiles": "CC(=C)C(=O)OCC=C", "cid": 7274, "name": "Compound_7274", "mw": 126.15 }, { "smiles": "CC1C(O1)C2CCC3(C(C2)O3)C", "cid": 7275, "name": "Compound_7275", "mw": 168.24 }, { "smiles": "C1C(O1)C2=CC=CC=C2", "cid": 7276, "name": "Compound_7276", "mw": 120.15 }, { "smiles": "CC[Al](CC)Cl", "cid": 7277, "name": "Compound_7277", "mw": 120.56 }, { "smiles": "C(C(CBr)Br)Br", "cid": 7279, "name": "Compound_7279", "mw": 280.78 }, { "smiles": "C(C(CBr)Br)Cl", "cid": 7280, "name": "Compound_7280", "mw": 236.33 }, { "smiles": "C(C(CBr)Br)O", "cid": 7281, "name": "Compound_7281", "mw": 217.89 }, { "smiles": "CCC(C)CC", "cid": 7282, "name": "Compound_7282", "mw": 86.18 }, { "smiles": "CCC(C)CN", "cid": 7283, "name": "Compound_7283", "mw": 87.17 }, { "smiles": "CCC(C)C=O", "cid": 7284, "name": "Compound_7284", "mw": 86.13 }, { "smiles": "C(C(CCl)Cl)Cl", "cid": 7285, "name": "Compound_7285", "mw": 147.43 }, { "smiles": "C(C(=CCl)Cl)Cl", "cid": 7286, "name": "Compound_7286", "mw": 145.42 }, { "smiles": "C(C(CBr)O)Br", "cid": 7287, "name": "Compound_7287", "mw": 217.89 }, { "smiles": "CCC(=O)CC", "cid": 7288, "name": "Compound_7288", "mw": 86.13 }, { "smiles": "C(C(CCl)O)Cl", "cid": 7289, "name": "Compound_7289", "mw": 128.99 }, { "smiles": "C(C(CCl)O)O", "cid": 7290, "name": "Compound_7290", "mw": 110.54 }, { "smiles": "C(C(CS)O)O", "cid": 7291, "name": "Compound_7291", "mw": 108.16 }, { "smiles": "CCC(=NO)C", "cid": 7292, "name": "Compound_7292", "mw": 87.12 }, { "smiles": "CNC(=O)NC", "cid": 7293, "name": "Compound_7293", "mw": 88.11 }, { "smiles": "COC(=O)C=C", "cid": 7294, "name": "Compound_7294", "mw": 86.09 }, { "smiles": "COC(=O)CCl", "cid": 7295, "name": "Compound_7295", "mw": 108.52 }, { "smiles": "CC1CCCC1", "cid": 7296, "name": "Compound_7296", "mw": 84.16 }, { "smiles": "C1CC(C=C1)Cl", "cid": 7297, "name": "Compound_7297", "mw": 102.56 }, { "smiles": "C1CCC(C1)O", "cid": 7298, "name": "Compound_7298", "mw": 86.13 }, { "smiles": "C1=CSC(=C1)Cl", "cid": 7299, "name": "Compound_7299", "mw": 118.59 }, { "smiles": "CC1CCCO1", "cid": 7301, "name": "Compound_7301", "mw": 86.13 }, { "smiles": "C1CC(=O)OC1", "cid": 7302, "name": "Compound_7302", "mw": 86.09 }, { "smiles": "C1COC(=O)O1", "cid": 7303, "name": "Compound_7303", "mw": 88.06 }, { "smiles": "CN1C=CC=C1", "cid": 7304, "name": "Compound_7304", "mw": 81.12 }, { "smiles": "CC(C(C)(C)C)OP(=O)(C)F", "cid": 7305, "name": "Compound_7305", "mw": 182.17 }, { "smiles": "CC1=CC(=CC(=C1O)C(C)(C)C)SC2=CC(=C(C(=C2)C)O)C(C)(C)C", "cid": 7306, "name": "Compound_7306", "mw": 358.55 }, { "smiles": "CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O", "cid": 7308, "name": "Compound_7308", "mw": 358.55 }, { "smiles": "CCC1=CC(=C(C=C1)O)C(C)(C)C", "cid": 7309, "name": "Compound_7309", "mw": 178.27 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)Cl", "cid": 7310, "name": "Compound_7310", "mw": 237.62 }, { "smiles": "CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C", "cid": 7311, "name": "Compound_7311", "mw": 206.33 }, { "smiles": "CC(C)N(CCCl)C(C)C", "cid": 7312, "name": "Compound_7312", "mw": 163.69 }, { "smiles": "CC(C)N(CCO)C(C)C", "cid": 7313, "name": "Compound_7313", "mw": 145.25 }, { "smiles": "C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O", "cid": 7314, "name": "Compound_7314", "mw": 358.3 }, { "smiles": "CCC(CC1=C(C(=C(C=C1I)I)O)I)C(=O)O", "cid": 7315, "name": "Compound_7315", "mw": 571.92 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)O", "cid": 7318, "name": "Compound_7318", "mw": 183.12 }, { "smiles": "CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]", "cid": 7319, "name": "Compound_7319", "mw": 181.15 }, { "smiles": "C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])Cl", "cid": 7320, "name": "Compound_7320", "mw": 201.56 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N", "cid": 7321, "name": "Compound_7321", "mw": 183.12 }, { "smiles": "C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O", "cid": 7322, "name": "Compound_7322", "mw": 218.19 }, { "smiles": "C1=CC(=C(C=C1S(=O)(=O)Cl)[N+](=O)[O-])Cl", "cid": 7323, "name": "Compound_7323", "mw": 256.07 }, { "smiles": "C1=CC(=C(C=C1S(=O)(=O)N)[N+](=O)[O-])Cl", "cid": 7324, "name": "Compound_7324", "mw": 236.64 }, { "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)C3CCC=C3", "cid": 7325, "name": "Compound_7325", "mw": 328.45 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Cl)Cl", "cid": 7327, "name": "Compound_7327", "mw": 303.17 }, { "smiles": "CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl", "cid": 7328, "name": "Compound_7328", "mw": 315.16 }, { "smiles": "C1=CC(=C(C=C1Cl)SC2=C(C=CC(=C2)Cl)O)O", "cid": 7329, "name": "Compound_7329", "mw": 287.17 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)CN(CCO)C(=O)C(Cl)Cl", "cid": 7330, "name": "Compound_7330", "mw": 331.03 }, { "smiles": "COC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2)[N+](=O)[O-]", "cid": 7331, "name": "Compound_7331", "mw": 272.26 }, { "smiles": "CCC(=O)C(=O)NC1=C(C=C(C=C1)C)C", "cid": 7332, "name": "Compound_7332", "mw": 205.26 }, { "smiles": "CC1=CC=CC=C1NC(=NC2=CC=CC=C2C)N", "cid": 7333, "name": "Compound_7333", "mw": 239.32 }, { "smiles": "CCOC(=O)C1C(C1(C)C)C=C(C)C", "cid": 7334, "name": "Compound_7334", "mw": 196.29 }, { "smiles": "CC1=CCC(CC1OC(=O)C)C(=C)C", "cid": 7335, "name": "Compound_7335", "mw": 194.27 }, { "smiles": "CCC(=O)OC1CC(CC=C1C)C(=C)C", "cid": 7336, "name": "Compound_7336", "mw": 208.3 }, { "smiles": "COC1=C(C=CC(=C1)[N+](=O)[O-])N", "cid": 7337, "name": "Compound_7337", "mw": 168.15 }, { "smiles": "CC=CC1=CC(=C(C=C1)O)OC", "cid": 7338, "name": "Compound_7338", "mw": 164.2 }, { "smiles": "C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O", "cid": 7339, "name": "Compound_7339", "mw": 390.07 }, { "smiles": "CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C", "cid": 7340, "name": "Compound_7340", "mw": 225.3 }, { "smiles": "CCCC(C)C(=O)O", "cid": 7341, "name": "Compound_7341", "mw": 116.16 }, { "smiles": "CCOC(=O)C(C)C", "cid": 7342, "name": "Compound_7342", "mw": 116.16 }, { "smiles": "CCOC(=O)C(=C)C", "cid": 7343, "name": "Compound_7343", "mw": 114.14 }, { "smiles": "CCOC(=O)C(C)O", "cid": 7344, "name": "Compound_7344", "mw": 118.13 }, { "smiles": "CC(C(=O)O)NC(=O)C", "cid": 7345, "name": "Compound_7345", "mw": 131.13 }, { "smiles": "CC(C)C(=O)OC(=O)C(C)C", "cid": 7346, "name": "Compound_7346", "mw": 158.2 }, { "smiles": "CN(C)C(=S)SC(=S)N(C)C", "cid": 7347, "name": "Compound_7347", "mw": 208.38 }, { "smiles": "CCCCCCCCCCCC(=O)N(C)CC(=O)O", "cid": 7348, "name": "Compound_7348", "mw": 271.4 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)N(C)CCS(=O)(=O)O", "cid": 7349, "name": "Compound_7349", "mw": 403.63 }, { "smiles": "CC(CCN(C)C)N(C)C", "cid": 7350, "name": "Compound_7350", "mw": 144.26 }, { "smiles": "CC(C)COC(=O)C(C)C", "cid": 7351, "name": "Compound_7351", "mw": 144.21 }, { "smiles": "CC(C)COC(=O)C(=C)C", "cid": 7352, "name": "Compound_7352", "mw": 142.2 }, { "smiles": "CCCCOC(=O)C(C)C", "cid": 7353, "name": "Compound_7353", "mw": 144.21 }, { "smiles": "CCCCOC(=O)C(=C)C", "cid": 7354, "name": "Compound_7354", "mw": 142.2 }, { "smiles": "CC(=C)C(=O)OCCOC(=O)C(=C)C", "cid": 7355, "name": "Compound_7355", "mw": 198.22 }, { "smiles": "C[CH2-].C[CH2-].C[CH2-].[Al+3]", "cid": 7356, "name": "Compound_7356", "mw": 114.17 }, { "smiles": "B(CC)(CC)CC", "cid": 7357, "name": "Compound_7357", "mw": 98.0 }, { "smiles": "CCC(CC)CO", "cid": 7358, "name": "Compound_7358", "mw": 102.18 }, { "smiles": "CCC(CC)C=O", "cid": 7359, "name": "Compound_7359", "mw": 100.16 }, { "smiles": "C1CC(OC1)CO", "cid": 7360, "name": "Compound_7360", "mw": 102.13 }, { "smiles": "C1=COC(=C1)CO", "cid": 7361, "name": "Compound_7361", "mw": 98.1 }, { "smiles": "C1=COC(=C1)C=O", "cid": 7362, "name": "Compound_7362", "mw": 96.08 }, { "smiles": "C1=COC(=C1)CS", "cid": 7363, "name": "Compound_7363", "mw": 114.17 }, { "smiles": "C1=CSC(=C1)C=O", "cid": 7364, "name": "Compound_7364", "mw": 112.15 }, { "smiles": "C1=CC=C(C=C1)[As](=O)(O)O", "cid": 7365, "name": "Compound_7365", "mw": 202.04 }, { "smiles": "CC(C)(C)C1=CC=CC=C1", "cid": 7366, "name": "Compound_7366", "mw": 134.22 }, { "smiles": "C1=CC=C(C=C1)C(Cl)(Cl)Cl", "cid": 7367, "name": "Compound_7367", "mw": 195.48 }, { "smiles": "C1=CC=C(C=C1)C(F)(F)F", "cid": 7368, "name": "Compound_7368", "mw": 146.11 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)Cl", "cid": 7369, "name": "Compound_7369", "mw": 176.62 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)N", "cid": 7370, "name": "Compound_7370", "mw": 157.19 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)O", "cid": 7371, "name": "Compound_7371", "mw": 158.18 }, { "smiles": "C1=CC=C(C=C1)[Si](Cl)(Cl)Cl", "cid": 7372, "name": "Compound_7372", "mw": 211.55 }, { "smiles": "C1=CC(=CC=C1O)[As](=O)(O)O", "cid": 7373, "name": "Compound_7373", "mw": 218.04 }, { "smiles": "C1=CC(=CC(=C1)Cl)C(F)(F)F", "cid": 7374, "name": "Compound_7374", "mw": 180.56 }, { "smiles": "C1=CC(=CC(=C1)N)C(F)(F)F", "cid": 7375, "name": "Compound_7375", "mw": 161.13 }, { "smiles": "C1=CC(=CC(=C1)O)C(F)(F)F", "cid": 7376, "name": "Compound_7376", "mw": 162.11 }, { "smiles": "C1=CC(=CC(=C1)S(=O)(=O)N)N", "cid": 7377, "name": "Compound_7377", "mw": 172.21 }, { "smiles": "CC1=CC(=CC(=C1)C(C)(C)C)C", "cid": 7378, "name": "Compound_7378", "mw": 162.28 }, { "smiles": "CC1=C(C=CC(=C1)C(C)(C)C)O", "cid": 7379, "name": "Compound_7379", "mw": 164.25 }, { "smiles": "CC(C)(C)C1=CC(=C(C=C1)O)Cl", "cid": 7380, "name": "Compound_7380", "mw": 184.67 }, { "smiles": "CC(C)(C)C1=CC(=C(C=C1)O)O", "cid": 7381, "name": "Compound_7381", "mw": 166.22 }, { "smiles": "CS(=O)(=O)C1=CC(=C(C=C1)O)N", "cid": 7382, "name": "Compound_7382", "mw": 187.22 }, { "smiles": "C1=CC(=C(C=C1S(=O)(=O)Cl)Cl)Cl", "cid": 7383, "name": "Compound_7383", "mw": 245.51 }, { "smiles": "CC1=C(C=CC(=C1)S(=O)(=O)O)N", "cid": 7384, "name": "Compound_7384", "mw": 187.22 }, { "smiles": "C1=CC(=C(C=C1S(=O)(=O)O)N)O", "cid": 7385, "name": "Compound_7385", "mw": 189.19 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(F)(F)F", "cid": 7386, "name": "Compound_7386", "mw": 191.11 }, { "smiles": "C1=CC(=CC(=C1)S(=O)(=O)O)[N+](=O)[O-]", "cid": 7387, "name": "Compound_7387", "mw": 203.17 }, { "smiles": "C1=CC(=CC(=C1)S(=O)(=O)O)S(=O)(=O)O", "cid": 7388, "name": "Compound_7388", "mw": 238.24 }, { "smiles": "C1=CC(=CC=C1N)[As](=O)(O)O", "cid": 7389, "name": "Compound_7389", "mw": 217.06 }, { "smiles": "CC1=CC=C(C=C1)C(C)(C)C", "cid": 7390, "name": "Compound_7390", "mw": 148.25 }, { "smiles": "CC(C)(C)C1CCC(CC1)O", "cid": 7391, "name": "Compound_7391", "mw": 156.27 }, { "smiles": "CC(C)(C)C1CCC(=O)CC1", "cid": 7392, "name": "Compound_7392", "mw": 154.25 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)O", "cid": 7393, "name": "Compound_7393", "mw": 150.22 }, { "smiles": "C1=CC(=CC=C1C(F)(F)F)Cl", "cid": 7394, "name": "Compound_7394", "mw": 180.56 }, { "smiles": "CS(=O)(=O)C1=CC=C(C=C1)Cl", "cid": 7395, "name": "Compound_7395", "mw": 190.65 }, { "smiles": "C1=CC(=CC=C1S(=O)(=O)Cl)Br", "cid": 7396, "name": "Compound_7396", "mw": 255.52 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)Cl", "cid": 7397, "name": "Compound_7397", "mw": 190.65 }, { "smiles": "C1=CC(=CC=C1S(=O)(=O)Cl)Cl", "cid": 7398, "name": "Compound_7398", "mw": 211.07 }, { "smiles": "C1=CC(=CC=C1S(=O)(=O)Cl)I", "cid": 7399, "name": "Compound_7399", "mw": 302.52 }, { "smiles": "C1=CC(=CC=C1S(=O)(=O)O)Cl", "cid": 7400, "name": "Compound_7400", "mw": 192.62 }, { "smiles": "COC1=CC=C(C=C1)S(=O)(=O)Cl", "cid": 7401, "name": "Compound_7401", "mw": 206.65 }, { "smiles": "CCC1=CC=C(C=C1)S(=O)(=O)O", "cid": 7402, "name": "Compound_7402", "mw": 186.23 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)C(=O)O", "cid": 7403, "name": "Compound_7403", "mw": 178.23 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)Cl", "cid": 7404, "name": "Compound_7404", "mw": 221.62 }, { "smiles": "C1CC(=O)N[C@@H]1C(=O)O", "cid": 7405, "name": "Compound_7405", "mw": 129.11 }, { "smiles": "CC(C)C1=CC=CC=C1", "cid": 7406, "name": "Compound_7406", "mw": 120.19 }, { "smiles": "CC(=C)C1=CC=CC=C1", "cid": 7407, "name": "Compound_7407", "mw": 118.18 }, { "smiles": "CC(C1=CC=CC=C1)N", "cid": 7408, "name": "Compound_7408", "mw": 121.18 }, { "smiles": "CC(C1=CC=CC=C1)O", "cid": 7409, "name": "Compound_7409", "mw": 122.17 }, { "smiles": "CC(=O)C1=CC=CC=C1", "cid": 7410, "name": "Compound_7410", "mw": 120.15 }, { "smiles": "C1=CC=C(C=C1)C(Cl)Cl", "cid": 7411, "name": "Compound_7411", "mw": 161.03 }, { "smiles": "C1=CC=C(C=C1)C(=O)Cl", "cid": 7412, "name": "Compound_7412", "mw": 140.57 }, { "smiles": "C1CCC(CC1)C(=O)O", "cid": 7413, "name": "Compound_7413", "mw": 128.17 }, { "smiles": "C1=CC=C(C=C1)C(=O)S", "cid": 7414, "name": "Compound_7414", "mw": 138.19 }, { "smiles": "CN(C)C1CCCCC1", "cid": 7415, "name": "Compound_7415", "mw": 127.23 }, { "smiles": "C1=CC=C(C=C1)[N+](=O)[O-]", "cid": 7416, "name": "Compound_7416", "mw": 123.11 }, { "smiles": "CC(=O)C1=CC(=CC=C1)N", "cid": 7417, "name": "Compound_7417", "mw": 135.17 }, { "smiles": "CC1=CC(=CC=C1)C(=O)O", "cid": 7418, "name": "Compound_7418", "mw": 136.15 }, { "smiles": "C1=CC(=CC(=C1)N)C(=O)O", "cid": 7419, "name": "Compound_7419", "mw": 137.14 }, { "smiles": "C1=CC(=CC(=C1)O)C(=O)O", "cid": 7420, "name": "Compound_7420", "mw": 138.12 }, { "smiles": "CN(C)C1=CC(=CC=C1)O", "cid": 7421, "name": "Compound_7421", "mw": 137.18 }, { "smiles": "CC1=CC(=CC=C1)[N+](=O)[O-]", "cid": 7422, "name": "Compound_7422", "mw": 137.14 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])N", "cid": 7423, "name": "Compound_7423", "mw": 138.13 }, { "smiles": "C1=C(C=C(C=C1O)O)C(=O)O", "cid": 7424, "name": "Compound_7424", "mw": 154.12 }, { "smiles": "C1=C(C=C(NC1=O)O)C(=O)O", "cid": 7425, "name": "Compound_7425", "mw": 155.11 }, { "smiles": "CC1=CC(=CC(=C1)[N+](=O)[O-])C", "cid": 7426, "name": "Compound_7426", "mw": 151.16 }, { "smiles": "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O", "cid": 7427, "name": "Compound_7427", "mw": 342.3 }, { "smiles": "COC(=O)C1=CC(=C(C(=C1)O)O)O", "cid": 7428, "name": "Compound_7428", "mw": 184.15 }, { "smiles": "C1=C(C=C(C(=C1Br)O)Br)[N+](=O)[O-]", "cid": 7429, "name": "Compound_7429", "mw": 296.9 }, { "smiles": "C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]", "cid": 7430, "name": "Compound_7430", "mw": 207.02 }, { "smiles": "C1=C(OC(=CC1=O)C(=O)O)C(=O)O", "cid": 7431, "name": "Compound_7431", "mw": 184.1 }, { "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)Cl", "cid": 7432, "name": "Compound_7432", "mw": 230.56 }, { "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O", "cid": 7433, "name": "Compound_7433", "mw": 212.12 }, { "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 7434, "name": "Compound_7434", "mw": 213.1 }, { "smiles": "CC1=CC(=CC=C1)C(=O)OC", "cid": 7435, "name": "Compound_7435", "mw": 150.18 }, { "smiles": "CNCC(=O)C1=CC(=C(C=C1)O)O", "cid": 7436, "name": "Compound_7436", "mw": 181.19 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CCl", "cid": 7437, "name": "Compound_7437", "mw": 199.59 }, { "smiles": "CC1=CCC(CC1O)C(=C)C", "cid": 7438, "name": "Compound_7438", "mw": 152.24 }, { "smiles": "CC1=CCC(CC1=O)C(=C)C", "cid": 7439, "name": "Compound_7439", "mw": 150.22 }, { "smiles": "CC1=C(C=C(C=C1)[N+](=O)[O-])C", "cid": 7440, "name": "Compound_7440", "mw": 151.16 }, { "smiles": "CC1=C(C=CC(=C1)[N+](=O)[O-])N", "cid": 7441, "name": "Compound_7441", "mw": 152.15 }, { "smiles": "CC1=C(C=CC(=C1)[N+](=O)[O-])O", "cid": 7442, "name": "Compound_7442", "mw": 153.14 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])Cl)Cl", "cid": 7443, "name": "Compound_7443", "mw": 192.0 }, { "smiles": "CC1=C(C=C(C=C1)[N+](=O)[O-])N", "cid": 7444, "name": "Compound_7444", "mw": 152.15 }, { "smiles": "COC1=C(C=C(C=C1)[N+](=O)[O-])N", "cid": 7447, "name": "Compound_7447", "mw": 168.15 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])Cl)C(=O)O", "cid": 7448, "name": "Compound_7448", "mw": 201.56 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C=O", "cid": 7449, "name": "Compound_7449", "mw": 151.12 }, { "smiles": "CC(C)C1=CC(=CC=C1)C(C)C", "cid": 7450, "name": "Compound_7450", "mw": 162.28 }, { "smiles": "C1=CC(=CC(=C1)C(=O)Cl)C(=O)Cl", "cid": 7451, "name": "Compound_7451", "mw": 203.02 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 7452, "name": "Compound_7452", "mw": 168.11 }, { "smiles": "CCC(C)C1=CC=C(C=C1)O", "cid": 7453, "name": "Compound_7453", "mw": 150.22 }, { "smiles": "C1=CC(=CC=C1C(=O)CBr)Br", "cid": 7454, "name": "Compound_7454", "mw": 277.94 }, { "smiles": "CC1=CC=C(C=C1)C(=O)OC", "cid": 7455, "name": "Compound_7455", "mw": 150.18 }, { "smiles": "COC(=O)C1=CC=C(C=C1)O", "cid": 7456, "name": "Compound_7456", "mw": 152.15 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-]", "cid": 7457, "name": "Compound_7457", "mw": 195.17 }, { "smiles": "CCOC(=O)CCCCCCCCC(C)C1=CC=C(C=C1)I", "cid": 7458, "name": "Compound_7458", "mw": 416.34 }, { "smiles": "CC1CCC(CC1)C(C)C", "cid": 7459, "name": "Compound_7459", "mw": 140.27 }, { "smiles": "CC1=CCC(C=C1)C(C)C", "cid": 7460, "name": "Compound_7460", "mw": 136.24 }, { "smiles": "CC1=CCC(=CC1)C(C)C", "cid": 7461, "name": "Compound_7461", "mw": 136.24 }, { "smiles": "CC1=CC=C(CC1)C(C)C", "cid": 7462, "name": "Compound_7462", "mw": 136.24 }, { "smiles": "CC1=CC=C(C=C1)C(C)C", "cid": 7463, "name": "Compound_7463", "mw": 134.22 }, { "smiles": "CC(C)C1=CC=C(C=C1)N", "cid": 7464, "name": "Compound_7464", "mw": 135.21 }, { "smiles": "CC(C)C1=CC=C(C=C1)O", "cid": 7465, "name": "Compound_7465", "mw": 136.19 }, { "smiles": "CC(=O)C1=CC=C(C=C1)Br", "cid": 7466, "name": "Compound_7466", "mw": 199.05 }, { "smiles": "CC(=O)C1=CC=C(C=C1)Cl", "cid": 7467, "name": "Compound_7467", "mw": 154.6 }, { "smiles": "CC(=O)C1=CC=C(C=C1)N", "cid": 7468, "name": "Compound_7468", "mw": 135.17 }, { "smiles": "CC(=O)C1=CC=C(C=C1)O", "cid": 7469, "name": "Compound_7469", "mw": 136.15 }, { "smiles": "CC1=CC=C(C=C1)C(=O)O", "cid": 7470, "name": "Compound_7470", "mw": 136.15 }, { "smiles": "CC1=CC=C(C=C1)N(C)C", "cid": 7471, "name": "Compound_7471", "mw": 135.21 }, { "smiles": "CN(C)C1=CC=C(C=C1)N", "cid": 7472, "name": "Compound_7472", "mw": 136.2 }, { "smiles": "CC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 7473, "name": "Compound_7473", "mw": 137.14 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])Cl", "cid": 7474, "name": "Compound_7474", "mw": 157.56 }, { "smiles": "C1=CC(=CC=C1N)[N+](=O)[O-]", "cid": 7475, "name": "Compound_7475", "mw": 138.13 }, { "smiles": "CC(=O)C1=CC=C(C=C1)OC", "cid": 7476, "name": "Compound_7476", "mw": 150.18 }, { "smiles": "COC1=CC=C(C=C1)C(=O)Cl", "cid": 7477, "name": "Compound_7477", "mw": 170.59 }, { "smiles": "COC1=CC=C(C=C1)C(=O)O", "cid": 7478, "name": "Compound_7478", "mw": 152.15 }, { "smiles": "CN(C)C1=CC=C(C=C1)C=O", "cid": 7479, "name": "Compound_7479", "mw": 149.19 }, { "smiles": "CCC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 7480, "name": "Compound_7480", "mw": 151.16 }, { "smiles": "C=CC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 7481, "name": "Compound_7481", "mw": 149.15 }, { "smiles": "C1=CC(=CC=C1CCl)[N+](=O)[O-]", "cid": 7482, "name": "Compound_7482", "mw": 171.58 }, { "smiles": "CNC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 7483, "name": "Compound_7483", "mw": 152.15 }, { "smiles": "COC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 7485, "name": "Compound_7485", "mw": 153.14 }, { "smiles": "CC(C)C1=CC=C(C=C1)C(C)C", "cid": 7486, "name": "Compound_7486", "mw": 162.28 }, { "smiles": "CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]", "cid": 7487, "name": "Compound_7487", "mw": 165.15 }, { "smiles": "C1=CC(=CC=C1C(=O)Cl)C(=O)Cl", "cid": 7488, "name": "Compound_7488", "mw": 203.02 }, { "smiles": "C1=CC(=CC=C1C(=O)O)C(=O)O", "cid": 7489, "name": "Compound_7489", "mw": 166.13 }, { "smiles": "CN(C)C1=CC=C(C=C1)N(C)C", "cid": 7490, "name": "Compound_7490", "mw": 164.25 }, { "smiles": "CN(C)C1=CC=C(C=C1)[N+](=O)[O-]", "cid": 7491, "name": "Compound_7491", "mw": 166.18 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])[N+](=O)[O-]", "cid": 7492, "name": "Compound_7492", "mw": 168.11 }, { "smiles": "C1=CC(=NC=C1C(=O)O)C(=O)O", "cid": 7493, "name": "Compound_7493", "mw": 167.12 }, { "smiles": "C1=CC(=CC=C1CCO)[N+](=O)[O-]", "cid": 7494, "name": "Compound_7494", "mw": 167.16 }, { "smiles": "CCOC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 7495, "name": "Compound_7495", "mw": 167.16 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])SSC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 7496, "name": "Compound_7496", "mw": 308.34 }, { "smiles": "CCN(CC)CCO", "cid": 7497, "name": "Compound_7497", "mw": 117.19 }, { "smiles": "C1=CC=C(C=C1)CBr", "cid": 7498, "name": "Compound_7498", "mw": 171.04 }, { "smiles": "C=CC1CCC=CC1", "cid": 7499, "name": "Compound_7499", "mw": 108.18 }, { "smiles": "CCC1=CC=CC=C1", "cid": 7500, "name": "Compound_7500", "mw": 106.17 }, { "smiles": "C=CC1=CC=CC=C1", "cid": 7501, "name": "Compound_7501", "mw": 104.15 }, { "smiles": "C=CC1=CC=NC=C1", "cid": 7502, "name": "Compound_7502", "mw": 105.14 }, { "smiles": "C1=CC=C(C=C1)CCl", "cid": 7503, "name": "Compound_7503", "mw": 126.59 }, { "smiles": "C1=CC=C(C=C1)CN", "cid": 7504, "name": "Compound_7504", "mw": 107.16 }, { "smiles": "C1=CC=C(C=C1)C#N", "cid": 7505, "name": "Compound_7505", "mw": 103.12 }, { "smiles": "C1=CN=CC=C1C#N", "cid": 7506, "name": "Compound_7506", "mw": 104.11 }, { "smiles": "C1CCC(CC1)CO", "cid": 7507, "name": "Compound_7507", "mw": 114.19 }, { "smiles": "C1CC(CC=C1)C=O", "cid": 7508, "name": "Compound_7508", "mw": 110.16 }, { "smiles": "C1=CC=C(C=C1)CS", "cid": 7509, "name": "Compound_7509", "mw": 124.21 }, { "smiles": "C1=CC(=CN=C1)CO", "cid": 7510, "name": "Compound_7510", "mw": 109.13 }, { "smiles": "C1=CC=C(C=C1)[Hg]Cl", "cid": 7511, "name": "Compound_7511", "mw": 313.15 }, { "smiles": "C1=CC=C(C=C1)[Hg].O", "cid": 7512, "name": "Compound_7512", "mw": 295.71 }, { "smiles": "C1=CC=[C-]C=C1.[Mg+2].[Cl-]", "cid": 7513, "name": "Compound_7513", "mw": 136.86 }, { "smiles": "CNC1CCCCC1", "cid": 7514, "name": "Compound_7514", "mw": 113.2 }, { "smiles": "CNC1=CC=CC=C1", "cid": 7515, "name": "Compound_7515", "mw": 107.16 }, { "smiles": "C1=CC=C(C=C1)NN", "cid": 7516, "name": "Compound_7516", "mw": 108.14 }, { "smiles": "C1CCC(=NO)CC1", "cid": 7517, "name": "Compound_7517", "mw": 113.16 }, { "smiles": "C1=CC=C(C=C1)NO", "cid": 7518, "name": "Compound_7518", "mw": 109.13 }, { "smiles": "COC1=CC=CC=C1", "cid": 7519, "name": "Compound_7519", "mw": 108.14 }, { "smiles": "CSC1=CC=CC=C1", "cid": 7520, "name": "Compound_7520", "mw": 124.21 }, { "smiles": "C=CC1=CC=CC=N1", "cid": 7521, "name": "Compound_7521", "mw": 105.14 }, { "smiles": "C1=CC=NC(=C1)C#N", "cid": 7522, "name": "Compound_7522", "mw": 104.11 }, { "smiles": "CCC1=CC=CC=N1", "cid": 7523, "name": "Compound_7523", "mw": 107.16 }, { "smiles": "C1CCOC(C1)CO", "cid": 7524, "name": "Compound_7524", "mw": 116.16 }, { "smiles": "CCN1CCOCC1", "cid": 7525, "name": "Compound_7525", "mw": 115.18 }, { "smiles": "C1CCN(CC1)N=O", "cid": 7526, "name": "Compound_7526", "mw": 114.15 }, { "smiles": "C1CN2CCC1CC2", "cid": 7527, "name": "Compound_7527", "mw": 111.19 }, { "smiles": "CC1(OCC(O1)CO)C", "cid": 7528, "name": "Compound_7528", "mw": 132.16 }, { "smiles": "CC1=CC(=CC=C1)C=C", "cid": 7529, "name": "Compound_7529", "mw": 118.18 }, { "smiles": "CC1=CC(=CC=C1)OC", "cid": 7530, "name": "Compound_7530", "mw": 122.17 }, { "smiles": "CC(C)(CC1=CC=CC=C1)O", "cid": 7531, "name": "Compound_7531", "mw": 150.22 }, { "smiles": "C1=CC=C(C=C1)CS(=O)(=O)O", "cid": 7532, "name": "Compound_7532", "mw": 172.2 }, { "smiles": "C1CCC(CC1)NS(=O)(=O)O", "cid": 7533, "name": "Compound_7533", "mw": 179.24 }, { "smiles": "CC1CC(CC(N1C)(C)C)OC(=O)C(C2=CC=CC=C2)O", "cid": 7534, "name": "Compound_7534", "mw": 291.39 }, { "smiles": "CCCCCCCCCCCCNC(=O)C[N+](C)(C)CC1=CC=CC=C1.[Cl-]", "cid": 7535, "name": "Compound_7535", "mw": 397.05 }, { "smiles": "CC(C)[CH2-].CC(C)[CH2-].CC(C)[CH2-].[Al+3]", "cid": 7537, "name": "Compound_7537", "mw": 198.33 }, { "smiles": "B(OC(C)CN)(OC(C)CN)OC(C)CN", "cid": 7538, "name": "Compound_7538", "mw": 233.12 }, { "smiles": "C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)NC3=CC=CC=C3", "cid": 7539, "name": "Compound_7539", "mw": 287.37 }, { "smiles": "C1=CC=C(C=C1)OP(OC2=CC=CC=C2)OC3=CC=CC=C3", "cid": 7540, "name": "Compound_7540", "mw": 310.29 }, { "smiles": "C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl", "cid": 7541, "name": "Compound_7541", "mw": 275.53 }, { "smiles": "CC(C(=O)O)OC1=CC(=CC=C1)Cl", "cid": 7542, "name": "Compound_7542", "mw": 200.62 }, { "smiles": "C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N", "cid": 7543, "name": "Compound_7543", "mw": 267.16 }, { "smiles": "COC1=CC=CC(=C1)NC2=CC=CC=C2", "cid": 7544, "name": "Compound_7544", "mw": 199.25 }, { "smiles": "C1=CC=C(C=C1)NC2=CC(=CC=C2)Cl", "cid": 7545, "name": "Compound_7545", "mw": 203.67 }, { "smiles": "C1=CC=C(C=C1)NC2=CC(=CC=C2)O", "cid": 7546, "name": "Compound_7546", "mw": 185.23 }, { "smiles": "C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl", "cid": 7547, "name": "Compound_7547", "mw": 315.59 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=CC(=C2)C(F)(F)F", "cid": 7548, "name": "Compound_7548", "mw": 237.22 }, { "smiles": "C1N2CN(CN1CN(C2)N=O)N=O", "cid": 7549, "name": "Compound_7549", "mw": 186.18 }, { "smiles": "C[N+]1=CC=CC(=C1)OC(=O)N(C)C.[Br-]", "cid": 7550, "name": "Compound_7550", "mw": 261.12 }, { "smiles": "C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl", "cid": 7551, "name": "Compound_7551", "mw": 258.1 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)CC2=NCCN2", "cid": 7552, "name": "Compound_7552", "mw": 250.3 }, { "smiles": "C1=CC=C(C=C1)CN(CCO)CCO", "cid": 7553, "name": "Compound_7553", "mw": 195.26 }, { "smiles": "CCCC(CC(OCC)OCC)OCC", "cid": 7554, "name": "Compound_7554", "mw": 218.34 }, { "smiles": "C=CCOC1=NC(=NC(=N1)OCC=C)OCC=C", "cid": 7555, "name": "Compound_7555", "mw": 249.27 }, { "smiles": "C1=C(C(=O)C(=CC1=NCl)Cl)Cl", "cid": 7556, "name": "Compound_7556", "mw": 210.45 }, { "smiles": "CC(=CC1=CC=CC=C1)C=O", "cid": 7557, "name": "Compound_7557", "mw": 146.19 }, { "smiles": "CC(CC1CCCCC1)NC", "cid": 7558, "name": "Compound_7558", "mw": 155.29 }, { "smiles": "COC(=O)CC1=CC=CC=C1", "cid": 7559, "name": "Compound_7559", "mw": 150.18 }, { "smiles": "CN(C)C(=O)NC1=CC=CC=C1", "cid": 7560, "name": "Compound_7560", "mw": 164.21 }, { "smiles": "CC(=C)C(=O)OC1CCCCC1", "cid": 7561, "name": "Compound_7561", "mw": 168.24 }, { "smiles": "C1COC(O1)CC2=CC=CC=C2", "cid": 7562, "name": "Compound_7562", "mw": 164.2 }, { "smiles": "C1=CC=C(C=C1)CC2=CC=C(C=C2)O", "cid": 7563, "name": "Compound_7563", "mw": 184.24 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)N", "cid": 7564, "name": "Compound_7564", "mw": 184.24 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)Br", "cid": 7565, "name": "Compound_7565", "mw": 249.11 }, { "smiles": "C1=CC(=CC=C1N)SC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 7566, "name": "Compound_7566", "mw": 246.29 }, { "smiles": "CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C", "cid": 7567, "name": "Compound_7567", "mw": 254.38 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 7568, "name": "Compound_7568", "mw": 260.2 }, { "smiles": "CCCCCCCCC1=CC=C(C=C1)NC2=CC=C(C=C2)CCCCCCCC", "cid": 7569, "name": "Compound_7569", "mw": 393.66 }, { "smiles": "C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O", "cid": 7570, "name": "Compound_7570", "mw": 250.26 }, { "smiles": "COC1=CC=C(C=C1)NC2=CC=C(C=C2)OC", "cid": 7571, "name": "Compound_7571", "mw": 229.28 }, { "smiles": "C1=CC=C(C=C1)CC2=CC=C(C=C2)OC(=O)N", "cid": 7572, "name": "Compound_7572", "mw": 227.26 }, { "smiles": "CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2", "cid": 7573, "name": "Compound_7573", "mw": 226.32 }, { "smiles": "CC(C)OC1=CC=C(C=C1)NC2=CC=CC=C2", "cid": 7574, "name": "Compound_7574", "mw": 227.31 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC=CC=C3", "cid": 7575, "name": "Compound_7575", "mw": 273.34 }, { "smiles": "C1=CC(=CC=C1CC2=CC=C(C=C2)Cl)Cl", "cid": 7576, "name": "Compound_7576", "mw": 237.13 }, { "smiles": "C1=CC(=CC=C1CC2=CC=C(C=C2)N)N", "cid": 7577, "name": "Compound_7577", "mw": 198.27 }, { "smiles": "C1=CC(=CC=C1N)OC2=CC=C(C=C2)Cl", "cid": 7578, "name": "Compound_7578", "mw": 219.67 }, { "smiles": "C1=CC(=CC=C1N)OC2=CC=C(C=C2)N", "cid": 7579, "name": "Compound_7579", "mw": 200.24 }, { "smiles": "C1=CC=C(C=C1)CC2=CC=CC=C2", "cid": 7580, "name": "Compound_7580", "mw": 168.24 }, { "smiles": "C1=CC=C(C=C1)CC2=CC=CC=N2", "cid": 7581, "name": "Compound_7581", "mw": 169.23 }, { "smiles": "C1CCC(CC1)NC2CCCCC2", "cid": 7582, "name": "Compound_7582", "mw": 181.32 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=CC=C2", "cid": 7583, "name": "Compound_7583", "mw": 170.21 }, { "smiles": "CCCCCC(=CC1=CC=CC=C1)CO", "cid": 7584, "name": "Compound_7584", "mw": 204.31 }, { "smiles": "CCCCCCC(=CC1=CC=CC=C1)C=O", "cid": 7585, "name": "Compound_7585", "mw": 216.32 }, { "smiles": "C1C(O1)COC2=CC(=CC=C2)OCC3CO3", "cid": 7586, "name": "Compound_7586", "mw": 222.24 }, { "smiles": "CC(=O)CC(=O)NC1=CC=C(C=C1)Cl", "cid": 7587, "name": "Compound_7587", "mw": 211.65 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)OCC)C", "cid": 7588, "name": "Compound_7588", "mw": 298.39 }, { "smiles": "CCC(C)NC1=CC=C(C=C1)NC(C)CC", "cid": 7589, "name": "Compound_7589", "mw": 220.36 }, { "smiles": "CCOC(=O)CC1=CC=CC=C1", "cid": 7590, "name": "Compound_7590", "mw": 164.2 }, { "smiles": "CCOC(=O)NC1=CC=CC=C1", "cid": 7591, "name": "Compound_7591", "mw": 165.19 }, { "smiles": "CC(=O)CC(=O)NC1=CC=CC=C1", "cid": 7592, "name": "Compound_7592", "mw": 177.2 }, { "smiles": "C1=CC=C(C=C1)CC(=O)CC2=CC=CC=C2", "cid": 7593, "name": "Compound_7593", "mw": 210.28 }, { "smiles": "C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N", "cid": 7594, "name": "Compound_7594", "mw": 211.27 }, { "smiles": "C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2", "cid": 7595, "name": "Compound_7595", "mw": 212.25 }, { "smiles": "C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2", "cid": 7597, "name": "Compound_7597", "mw": 214.22 }, { "smiles": "C1=CC=C(C=C1)NC(=O)CCC(=O)O", "cid": 7598, "name": "Compound_7598", "mw": 193.2 }, { "smiles": "COC1=CC=C(C=C1)COC(=O)CC2=CC=CC=C2", "cid": 7599, "name": "Compound_7599", "mw": 256.3 }, { "smiles": "CC(C)CCOC(=O)CC1=CC=CC=C1", "cid": 7600, "name": "Compound_7600", "mw": 206.28 }, { "smiles": "C1=CC=C(C=C1)CCOC(=O)CC2=CC=CC=C2", "cid": 7601, "name": "Compound_7601", "mw": 240.3 }, { "smiles": "CCC1=CC(=CC(=C1)CC)CC", "cid": 7602, "name": "Compound_7602", "mw": 162.28 }, { "smiles": "CCNC1=CC=CC(=C1)C", "cid": 7603, "name": "Compound_7603", "mw": 135.21 }, { "smiles": "CC(=O)NC1=CC=CC(=C1)N", "cid": 7604, "name": "Compound_7604", "mw": 150.18 }, { "smiles": "CCCCCCCCCCCC[N+](C)(C)CC1=CC(=C(C=C1)Cl)Cl.[Cl-]", "cid": 7605, "name": "Compound_7605", "mw": 408.88 }, { "smiles": "C1=CC(=C(C=C1N=C=O)Cl)Cl", "cid": 7607, "name": "Compound_7607", "mw": 188.01 }, { "smiles": "CC(CC1CCCC1)NC", "cid": 7608, "name": "Compound_7608", "mw": 141.26 }, { "smiles": "C1=CC(=C(C=C1CCl)Cl)Cl", "cid": 7609, "name": "Compound_7609", "mw": 195.48 }, { "smiles": "CC1=C(C=CC(=C1)OC)N", "cid": 7610, "name": "Compound_7610", "mw": 137.18 }, { "smiles": "[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]", "cid": 7611, "name": "Compound_7611", "mw": 186.03 }, { "smiles": "C1C=CC=C1", "cid": 7612, "name": "Compound_7612", "mw": 66.1 }, { "smiles": "COC1=CC(=C(C=C1)OC)N", "cid": 7613, "name": "Compound_7613", "mw": 153.18 }, { "smiles": "CC(C)CC(CC=C(C)C)OCC=O", "cid": 7614, "name": "Compound_7614", "mw": 198.31 }, { "smiles": "CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O", "cid": 7615, "name": "Compound_7615", "mw": 292.42 }, { "smiles": "CCCN(CCC)CCC", "cid": 7616, "name": "Compound_7616", "mw": 143.27 }, { "smiles": "C=CCN(CC=C)CC=C", "cid": 7617, "name": "Compound_7617", "mw": 137.23 }, { "smiles": "C(CO)N(CCO)CCO", "cid": 7618, "name": "Compound_7618", "mw": 149.19 }, { "smiles": "C1COCCN1SC2=NC3=CC=CC=C3S2", "cid": 7619, "name": "Compound_7619", "mw": 252.36 }, { "smiles": "CCCCN(CCO)CCO", "cid": 7620, "name": "Compound_7620", "mw": 161.24 }, { "smiles": "CCCCN(CCCC)CCO", "cid": 7621, "name": "Compound_7621", "mw": 173.3 }, { "smiles": "CCCCN(CCCC)CCCC", "cid": 7622, "name": "Compound_7622", "mw": 185.35 }, { "smiles": "CCCCOP(OCCCC)OCCCC", "cid": 7623, "name": "Compound_7623", "mw": 250.32 }, { "smiles": "CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC", "cid": 7624, "name": "Compound_7624", "mw": 522.0 }, { "smiles": "C1=CC=C(C=C1)CCC(=O)N", "cid": 7625, "name": "Compound_7625", "mw": 149.19 }, { "smiles": "C1=CC=C(C=C1)C=C[N+](=O)[O-]", "cid": 7626, "name": "Compound_7626", "mw": 149.15 }, { "smiles": "B(O)(O)[O-].C1=CC=C(C=C1)[Hg+]", "cid": 7627, "name": "Compound_7627", "mw": 338.52 }, { "smiles": "CC(CNC1CCCCC1)O", "cid": 7630, "name": "Compound_7630", "mw": 157.26 }, { "smiles": "C1=CC=C(C=C1)CC(=O)S", "cid": 7631, "name": "Compound_7631", "mw": 152.22 }, { "smiles": "CC(C)(CCC1=CC=CC=C1)O", "cid": 7632, "name": "Compound_7632", "mw": 164.25 }, { "smiles": "CC(=O)OC(C)(C)CCC1=CC=CC=C1", "cid": 7633, "name": "Compound_7633", "mw": 206.29 }, { "smiles": "CCCCC(CC)CCC(C)O", "cid": 7634, "name": "Compound_7634", "mw": 172.31 }, { "smiles": "CCCCC(CC)COC(=O)C", "cid": 7635, "name": "Compound_7635", "mw": 172.27 }, { "smiles": "CCCCC(CC)COC(=O)C=C", "cid": 7636, "name": "Compound_7636", "mw": 184.28 }, { "smiles": "C1=CC=C(C=C1)CNC2=CC=C(C=C2)O", "cid": 7637, "name": "Compound_7637", "mw": 199.25 }, { "smiles": "C1=CC=C(C=C1)COC2=CC=C(C=C2)O", "cid": 7638, "name": "Compound_7638", "mw": 200.24 }, { "smiles": "C1=CC(=CC=C1CSC2=CC=C(C=C2)Cl)Cl", "cid": 7639, "name": "Compound_7639", "mw": 269.2 }, { "smiles": "C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)O", "cid": 7640, "name": "Compound_7640", "mw": 213.24 }, { "smiles": "CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC", "cid": 7641, "name": "Compound_7641", "mw": 370.57 }, { "smiles": "CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC", "cid": 7642, "name": "Compound_7642", "mw": 412.66 }, { "smiles": "COC(=O)CCC1=CC=CC=C1", "cid": 7643, "name": "Compound_7643", "mw": 164.2 }, { "smiles": "COC(=O)C=CC1=CC=CC=C1", "cid": 7644, "name": "Compound_7644", "mw": 162.19 }, { "smiles": "CCC(=O)O.C1=CC=C(C=C1)[Hg]", "cid": 7645, "name": "Compound_7645", "mw": 351.77 }, { "smiles": "CC(C)C(=O)OCC1=CC=CC=C1", "cid": 7646, "name": "Compound_7646", "mw": 178.23 }, { "smiles": "C1=CC=C(C=C1)CCC2=CC=CC=C2", "cid": 7647, "name": "Compound_7647", "mw": 182.27 }, { "smiles": "C1COCCN1SSN2CCOCC2", "cid": 7648, "name": "Compound_7648", "mw": 236.36 }, { "smiles": "CCOC(=O)C=CC1=CC=CC=C1", "cid": 7649, "name": "Compound_7649", "mw": 176.22 }, { "smiles": "CCCC(=O)OCC1=CC=CC=C1", "cid": 7650, "name": "Compound_7650", "mw": 178.23 }, { "smiles": "CC(C)CC(=O)OCC1=CC=CC=C1", "cid": 7651, "name": "Compound_7651", "mw": 192.26 }, { "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", "cid": 7652, "name": "Compound_7652", "mw": 238.29 }, { "smiles": "C1=CC=C(C=C1)COC(=O)CCC(=O)OCC2=CC=CC=C2", "cid": 7653, "name": "Compound_7653", "mw": 298.34 }, { "smiles": "CC(=O)OCCC1=CC=CC=C1", "cid": 7654, "name": "Compound_7654", "mw": 164.2 }, { "smiles": "CC(C)C(=O)OCCC1=CC=CC=C1", "cid": 7655, "name": "Compound_7655", "mw": 192.26 }, { "smiles": "C1=CC=C(C=C1)CNCC2=CC=CC=C2", "cid": 7656, "name": "Compound_7656", "mw": 197.28 }, { "smiles": "C1=CC=C(C=C1)COCC2=CC=CC=C2", "cid": 7657, "name": "Compound_7657", "mw": 198.27 }, { "smiles": "CCCC(=O)OCCC1=CC=CC=C1", "cid": 7658, "name": "Compound_7658", "mw": 192.26 }, { "smiles": "C1=CC=C(C=C1)CCOC(=O)C=CC2=CC=CC=C2", "cid": 7659, "name": "Compound_7659", "mw": 252.31 }, { "smiles": "CC(=O)OCC=CC1=CC=CC=C1", "cid": 7660, "name": "Compound_7660", "mw": 176.22 }, { "smiles": "CCC(=O)OCC=CC1=CC=CC=C1", "cid": 7661, "name": "Compound_7661", "mw": 190.24 }, { "smiles": "CC(C)C(=O)OCCCC1=CC=CC=C1", "cid": 7662, "name": "Compound_7662", "mw": 206.28 }, { "smiles": "CC(C)C(=O)OCC=CC1=CC=CC=C1", "cid": 7663, "name": "Compound_7663", "mw": 204.27 }, { "smiles": "CCCC(=O)OCC=CC1=CC=CC=C1", "cid": 7664, "name": "Compound_7664", "mw": 204.27 }, { "smiles": "CCCCNC1=CC=C(C=C1)O", "cid": 7665, "name": "Compound_7665", "mw": 165.24 }, { "smiles": "C1=CC=C(C=C1)CCBr", "cid": 7666, "name": "Compound_7666", "mw": 185.06 }, { "smiles": "C1=CC=C(C=C1)C=CBr", "cid": 7667, "name": "Compound_7667", "mw": 183.05 }, { "smiles": "CCCC1=CC=CC=C1", "cid": 7668, "name": "Compound_7668", "mw": 120.19 }, { "smiles": "CNCC1=CC=CC=C1", "cid": 7669, "name": "Compound_7669", "mw": 121.18 }, { "smiles": "CCNC1=CC=CC=C1", "cid": 7670, "name": "Compound_7670", "mw": 121.18 }, { "smiles": "C1=CC=C(C=C1)NC=O", "cid": 7671, "name": "Compound_7671", "mw": 121.14 }, { "smiles": "C1=CC=C(C=C1)N=C=O", "cid": 7672, "name": "Compound_7672", "mw": 119.12 }, { "smiles": "C1=CC=C(C=C1)N=C=S", "cid": 7673, "name": "Compound_7673", "mw": 135.19 }, { "smiles": "CCOC1=CC=CC=C1", "cid": 7674, "name": "Compound_7674", "mw": 122.17 }, { "smiles": "C1=CC=NC(=C1)CCO", "cid": 7675, "name": "Compound_7675", "mw": 123.15 }, { "smiles": "CCOC1CCC=CO1", "cid": 7676, "name": "Compound_7676", "mw": 128.17 }, { "smiles": "C1CN(CCN1)CCO", "cid": 7677, "name": "Compound_7677", "mw": 130.19 }, { "smiles": "CC(=O)CC1=CC=CC=C1", "cid": 7678, "name": "Compound_7678", "mw": 134.18 }, { "smiles": "C1=CC=C(C=C1)CC(=O)Cl", "cid": 7679, "name": "Compound_7679", "mw": 154.6 }, { "smiles": "C1=CC=C(C=C1)CC(=O)N", "cid": 7680, "name": "Compound_7680", "mw": 135.17 }, { "smiles": "CN(C)CC1=CC=CC=C1", "cid": 7681, "name": "Compound_7681", "mw": 135.21 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)Br", "cid": 7683, "name": "Compound_7683", "mw": 214.06 }, { "smiles": "CC1=CC=C(C=C1)NC(=O)C", "cid": 7684, "name": "Compound_7684", "mw": 149.19 }, { "smiles": "CC1=CC=C(C=C1)OC(=O)C(C)C", "cid": 7685, "name": "Compound_7685", "mw": 178.23 }, { "smiles": "C1=CC(=CC=C1NC(=O)C(=O)O)[N+](=O)[O-]", "cid": 7686, "name": "Compound_7686", "mw": 210.14 }, { "smiles": "CC(C)C1=CC=C(C=C1)C(C)CC=O", "cid": 7687, "name": "Compound_7687", "mw": 190.29 }, { "smiles": "CCCCCCC(C)NC1=CC=C(C=C1)NC(C)CCCCCC", "cid": 7688, "name": "Compound_7688", "mw": 332.58 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)O", "cid": 7689, "name": "Compound_7689", "mw": 375.6 }, { "smiles": "COC1=CC=C(C=C1)CC(=O)O", "cid": 7690, "name": "Compound_7690", "mw": 166.18 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 7691, "name": "Compound_7691", "mw": 180.16 }, { "smiles": "C1=CC(=CC=C1N=C=O)Cl", "cid": 7693, "name": "Compound_7693", "mw": 153.57 }, { "smiles": "CCCCC1=CC=C(C=C1)N", "cid": 7694, "name": "Compound_7694", "mw": 149.24 }, { "smiles": "CC(=O)OCC1=CC=C(C=C1)OC", "cid": 7695, "name": "Compound_7695", "mw": 180.2 }, { "smiles": "CCOCCOC(=O)C=CC1=CC=C(C=C1)OC", "cid": 7696, "name": "Compound_7696", "mw": 250.29 }, { "smiles": "C1=CC(=CC=C1OCC(CO)O)Cl", "cid": 7697, "name": "Compound_7697", "mw": 202.64 }, { "smiles": "CC(=O)OCCC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 7698, "name": "Compound_7698", "mw": 209.2 }, { "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC", "cid": 7699, "name": "Compound_7699", "mw": 603.75 }, { "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCCO", "cid": 7700, "name": "Compound_7700", "mw": 264.41 }, { "smiles": "CCCCCCCCCCCCC1=CC=C(C=C1)N", "cid": 7701, "name": "Compound_7701", "mw": 261.45 }, { "smiles": "CCCC1=CC=C(C=C1)OC", "cid": 7702, "name": "Compound_7702", "mw": 150.22 }, { "smiles": "CC=CC1=CC=C(C=C1)OC", "cid": 7703, "name": "Compound_7703", "mw": 148.2 }, { "smiles": "CCCCC1CCC(=O)O1", "cid": 7704, "name": "Compound_7704", "mw": 142.2 }, { "smiles": "CCCCC1=CC=CC=C1", "cid": 7705, "name": "Compound_7705", "mw": 134.22 }, { "smiles": "C1=CC=C(C=C1)CCCCl", "cid": 7706, "name": "Compound_7706", "mw": 154.64 }, { "smiles": "C1=CC=C(C=C1)CCC=O", "cid": 7707, "name": "Compound_7707", "mw": 134.18 }, { "smiles": "C1=CC=C(C=C1)COC=O", "cid": 7708, "name": "Compound_7708", "mw": 136.15 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)O.C1=CC=C(C=C1)[Hg]", "cid": 7709, "name": "Compound_7709", "mw": 560.16 }, { "smiles": "CCCCCC1CCC(=O)O1", "cid": 7710, "name": "Compound_7710", "mw": 156.22 }, { "smiles": "C1=CC=C(C=C1)CCOC=O", "cid": 7711, "name": "Compound_7711", "mw": 150.18 }, { "smiles": "C1=CC=C(C=C1)C=CCOC=O", "cid": 7712, "name": "Compound_7712", "mw": 162.19 }, { "smiles": "C1=CC=C(C=C1)OCCOC2=CC=CC=C2", "cid": 7713, "name": "Compound_7713", "mw": 214.26 }, { "smiles": "CCCCCCCC1CCC(=O)O1", "cid": 7714, "name": "Compound_7714", "mw": 184.28 }, { "smiles": "C1=CC=C(C=C1)OCCOCCO", "cid": 7715, "name": "Compound_7715", "mw": 182.22 }, { "smiles": "CCCCCCCCCCC1=CC=CC=C1", "cid": 7716, "name": "Compound_7716", "mw": 218.38 }, { "smiles": "CCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-]", "cid": 7717, "name": "Compound_7717", "mw": 283.89 }, { "smiles": "CCCCC(CC)CN", "cid": 7719, "name": "Compound_7719", "mw": 129.25 }, { "smiles": "CCCCC(CC)CO", "cid": 7720, "name": "Compound_7720", "mw": 130.23 }, { "smiles": "CC1=CC=C(C=C1)CBr", "cid": 7721, "name": "Compound_7721", "mw": 185.06 }, { "smiles": "CC1=CC=C(C=C1)CCl", "cid": 7722, "name": "Compound_7722", "mw": 140.61 }, { "smiles": "C1=CC(=CC=C1CCl)Cl", "cid": 7723, "name": "Compound_7723", "mw": 161.03 }, { "smiles": "CC1=CC=C(C=C1)C#N", "cid": 7724, "name": "Compound_7724", "mw": 117.15 }, { "smiles": "CC1=CC=C(C=C1)C=O", "cid": 7725, "name": "Compound_7725", "mw": 120.15 }, { "smiles": "C1=CC(=CC=C1C=O)Cl", "cid": 7726, "name": "Compound_7726", "mw": 140.57 }, { "smiles": "CCC1CCC(NC1)C", "cid": 7727, "name": "Compound_7727", "mw": 127.23 }, { "smiles": "CCC1=CN=C(C=C1)C", "cid": 7728, "name": "Compound_7728", "mw": 121.18 }, { "smiles": "C1=CC(=CC=C1N=O)O", "cid": 7729, "name": "Compound_7729", "mw": 123.11 }, { "smiles": "COC1=CC=C(C=C1)Br", "cid": 7730, "name": "Compound_7730", "mw": 187.04 }, { "smiles": "CC1=CC=C(C=C1)OC", "cid": 7731, "name": "Compound_7731", "mw": 122.17 }, { "smiles": "COC1=CC=C(C=C1)N", "cid": 7732, "name": "Compound_7732", "mw": 123.15 }, { "smiles": "CC(C)COC(=O)CCC1=CC=CO1", "cid": 7733, "name": "Compound_7733", "mw": 196.25 }, { "smiles": "CCC1=CC=C(C=C1)CC", "cid": 7734, "name": "Compound_7734", "mw": 134.22 }, { "smiles": "C1CC(CCC1CO)CO", "cid": 7735, "name": "Compound_7735", "mw": 144.21 }, { "smiles": "CN(C)C1=CC=C(C=C1)N.Cl", "cid": 7736, "name": "Compound_7736", "mw": 172.66 }, { "smiles": "C1=CC(=CC=C1NO)N=O", "cid": 7737, "name": "Compound_7737", "mw": 138.13 }, { "smiles": "COC1=CC=C(C=C1)CO", "cid": 7738, "name": "Compound_7738", "mw": 138.17 }, { "smiles": "CCN(CC)CCCC(=O)C", "cid": 7739, "name": "Compound_7739", "mw": 157.26 }, { "smiles": "CCN(CC)CC#CCN(CC)CC", "cid": 7740, "name": "Compound_7740", "mw": 196.34 }, { "smiles": "C1=C(NN=C1)CCN", "cid": 7741, "name": "Compound_7741", "mw": 111.15 }, { "smiles": "CCCC1CCC(=O)O1", "cid": 7742, "name": "Compound_7742", "mw": 128.17 }, { "smiles": "CC(CC1CCCC1)N", "cid": 7743, "name": "Compound_7743", "mw": 127.23 }, { "smiles": "CCCCCCCCCCCCCCCCCC1=NCCN1", "cid": 7744, "name": "Compound_7744", "mw": 308.55 }, { "smiles": "CCCC(C)CO", "cid": 7745, "name": "Compound_7745", "mw": 102.18 }, { "smiles": "CCCC(C#C)O", "cid": 7746, "name": "Compound_7746", "mw": 98.14 }, { "smiles": "COC(=O)CC#N", "cid": 7747, "name": "Compound_7747", "mw": 99.09 }, { "smiles": "CCOC(=O)CBr", "cid": 7748, "name": "Compound_7748", "mw": 167.0 }, { "smiles": "CCC(=O)OCC", "cid": 7749, "name": "Compound_7749", "mw": 102.13 }, { "smiles": "CCC(=O)OC=C", "cid": 7750, "name": "Compound_7750", "mw": 100.12 }, { "smiles": "CCOC(=O)CCl", "cid": 7751, "name": "Compound_7751", "mw": 122.55 }, { "smiles": "CCOC(=O)NC", "cid": 7752, "name": "Compound_7752", "mw": 103.12 }, { "smiles": "CCC(C)CC(C)N", "cid": 7753, "name": "Compound_7753", "mw": 115.22 }, { "smiles": "CCC(C)CC(=O)C", "cid": 7754, "name": "Compound_7754", "mw": 114.19 }, { "smiles": "CCC(C)CC(=O)O", "cid": 7755, "name": "Compound_7755", "mw": 116.16 }, { "smiles": "CC(C)CC(=NO)C", "cid": 7756, "name": "Compound_7756", "mw": 115.18 }, { "smiles": "CC(=O)CC(=O)OC", "cid": 7757, "name": "Compound_7757", "mw": 116.12 }, { "smiles": "CCC(C)OC(=O)C", "cid": 7758, "name": "Compound_7758", "mw": 116.16 }, { "smiles": "CC(C)OC(=O)CCl", "cid": 7759, "name": "Compound_7759", "mw": 136.58 }, { "smiles": "CC(C)CC(C)OC(=O)C=CC(=O)OC(C)CC(C)C", "cid": 7760, "name": "Compound_7760", "mw": 284.4 }, { "smiles": "CCOC(=O)CC(=O)OCC", "cid": 7761, "name": "Compound_7761", "mw": 160.17 }, { "smiles": "CCCC(=O)OCC", "cid": 7762, "name": "Compound_7762", "mw": 116.16 }, { "smiles": "CCOC(=O)CC#N", "cid": 7764, "name": "Compound_7764", "mw": 113.12 }, { "smiles": "CCOC(C)OCC", "cid": 7765, "name": "Compound_7765", "mw": 118.18 }, { "smiles": "CCOC(=O)OCC", "cid": 7766, "name": "Compound_7766", "mw": 118.13 }, { "smiles": "CN(CCO)CCO", "cid": 7767, "name": "Compound_7767", "mw": 119.16 }, { "smiles": "C1CCC(=O)NCC1", "cid": 7768, "name": "Compound_7768", "mw": 113.16 }, { "smiles": "CC(C)OC(=O)OOC(=O)OC(C)C", "cid": 7769, "name": "Compound_7769", "mw": 206.19 }, { "smiles": "CCCC(=O)OCCC", "cid": 7770, "name": "Compound_7770", "mw": 130.19 }, { "smiles": "CC1=CC(=C(C=C1)O)C", "cid": 7771, "name": "Compound_7771", "mw": 122.17 }, { "smiles": "CCC(=O)OCCC(C)C", "cid": 7772, "name": "Compound_7772", "mw": 144.21 }, { "smiles": "CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC", "cid": 7773, "name": "Compound_7773", "mw": 398.63 }, { "smiles": "CCCCOC(=O)C=CC(=O)OCCCC", "cid": 7774, "name": "Compound_7774", "mw": 228.29 }, { "smiles": "CCCCCC(=O)OCC(C)C", "cid": 7775, "name": "Compound_7775", "mw": 172.27 }, { "smiles": "CC(C)COC(=O)CCCCCCCC(=O)OCC(C)C", "cid": 7776, "name": "Compound_7776", "mw": 300.44 }, { "smiles": "CN(CCCN)CCCN", "cid": 7777, "name": "Compound_7777", "mw": 145.25 }, { "smiles": "CC(CCC=C(C)C)CCOC=O", "cid": 7778, "name": "Compound_7778", "mw": 184.28 }, { "smiles": "CC(=CCCC(=CCOC=O)C)C", "cid": 7779, "name": "Compound_7779", "mw": 182.26 }, { "smiles": "CC(=CCCC(=CCOC(=O)C)C)C", "cid": 7780, "name": "Compound_7780", "mw": 196.29 }, { "smiles": "CCC(=O)OCCC(C)CCCC(=C)C", "cid": 7781, "name": "Compound_7781", "mw": 212.33 }, { "smiles": "CCC(=O)OCC=C(C)CCC=C(C)C", "cid": 7782, "name": "Compound_7782", "mw": 210.32 }, { "smiles": "CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCC", "cid": 7783, "name": "Compound_7783", "mw": 426.68 }, { "smiles": "CCCCOC(=O)CCCCC(=O)OCCCC", "cid": 7784, "name": "Compound_7784", "mw": 258.36 }, { "smiles": "CCCCCCCCCCCC1CCC(=O)O1", "cid": 7785, "name": "Compound_7785", "mw": 240.39 }, { "smiles": "CCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCC", "cid": 7786, "name": "Compound_7786", "mw": 430.63 }, { "smiles": "CCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCC", "cid": 7787, "name": "Compound_7787", "mw": 458.68 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCOCCO", "cid": 7788, "name": "Compound_7788", "mw": 372.59 }, { "smiles": "CCCCCCC(CCCCCCCCCCC(=O)O)O", "cid": 7789, "name": "Compound_7789", "mw": 300.48 }, { "smiles": "CCCOC(=O)CCCCC(=O)OCCC", "cid": 7790, "name": "Compound_7790", "mw": 230.3 }, { "smiles": "CCCCC(CC)CNCC(CC)CCCC", "cid": 7791, "name": "Compound_7791", "mw": 241.46 }, { "smiles": "CC(C)CCCC(C)CCO", "cid": 7792, "name": "Compound_7792", "mw": 158.28 }, { "smiles": "C[C@@H](CCC=C(C)C)CCO", "cid": 7793, "name": "Compound_7793", "mw": 156.27 }, { "smiles": "CC(CCC=C(C)C)CC=O", "cid": 7794, "name": "Compound_7794", "mw": 154.25 }, { "smiles": "CCCC(=O)OCCC(C)C", "cid": 7795, "name": "Compound_7795", "mw": 158.24 }, { "smiles": "CCCC(=O)OCC=C(C)CCC=C(C)C", "cid": 7796, "name": "Compound_7796", "mw": 224.34 }, { "smiles": "CCCCCCC(=O)OCC", "cid": 7797, "name": "Compound_7797", "mw": 158.24 }, { "smiles": "CCCC(=O)OC(=O)CCC", "cid": 7798, "name": "Compound_7798", "mw": 158.2 }, { "smiles": "CCCCCCCC(=O)OCC", "cid": 7799, "name": "Compound_7799", "mw": 172.27 }, { "smiles": "CCCCCCCCCCCC(=O)OCC", "cid": 7800, "name": "Compound_7800", "mw": 228.38 }, { "smiles": "C1=CC(=O)C=CC1=O.C1=CC(=CC=C1O)O", "cid": 7801, "name": "Compound_7801", "mw": 218.21 }, { "smiles": "CCCCC(=O)CC", "cid": 7802, "name": "Compound_7802", "mw": 114.19 }, { "smiles": "CCCOC(=O)CC", "cid": 7803, "name": "Compound_7803", "mw": 116.16 }, { "smiles": "C1=CC(=CC=C1Br)Br", "cid": 7804, "name": "Compound_7804", "mw": 235.91 }, { "smiles": "CC1=CC=C(C=C1)Br", "cid": 7805, "name": "Compound_7805", "mw": 171.04 }, { "smiles": "C1=CC(=CC=C1Cl)Br", "cid": 7806, "name": "Compound_7806", "mw": 191.45 }, { "smiles": "C1=CC(=CC=C1N)Br", "cid": 7807, "name": "Compound_7807", "mw": 172.02 }, { "smiles": "C1=CC(=CC=C1O)Br", "cid": 7808, "name": "Compound_7808", "mw": 173.01 }, { "smiles": "CC1=CC=C(C=C1)C", "cid": 7809, "name": "Compound_7809", "mw": 106.17 }, { "smiles": "CC1=CC=C(C=C1)Cl", "cid": 7810, "name": "Compound_7810", "mw": 126.59 }, { "smiles": "CC1=CC=C(C=C1)S", "cid": 7811, "name": "Compound_7811", "mw": 124.21 }, { "smiles": "C1=CC(=CC=C1N)Cl", "cid": 7812, "name": "Compound_7812", "mw": 127.57 }, { "smiles": "CC1=CC=C(C=C1)N", "cid": 7813, "name": "Compound_7813", "mw": 107.16 }, { "smiles": "C1=CC(=CC=C1N)N", "cid": 7814, "name": "Compound_7814", "mw": 108.14 }, { "smiles": "C1=CC(=CC=C1S)Cl", "cid": 7815, "name": "Compound_7815", "mw": 144.63 }, { "smiles": "CC1CNC(CN1)C", "cid": 7816, "name": "Compound_7816", "mw": 114.19 }, { "smiles": "C1C(=O)NCC(=O)N1", "cid": 7817, "name": "Compound_7817", "mw": 114.1 }, { "smiles": "CN1CCN(CC1)C", "cid": 7818, "name": "Compound_7818", "mw": 114.19 }, { "smiles": "CC(C)COC(=O)C=C", "cid": 7819, "name": "Compound_7819", "mw": 128.17 }, { "smiles": "COC(=O)CCC(=O)OC", "cid": 7820, "name": "Compound_7820", "mw": 146.14 }, { "smiles": "CCC(CC(C)C)CO", "cid": 7821, "name": "Compound_7821", "mw": 130.23 }, { "smiles": "CCC(C)CC(=O)CC", "cid": 7822, "name": "Compound_7822", "mw": 128.21 }, { "smiles": "C(CCO)CC(CO)O", "cid": 7823, "name": "Compound_7823", "mw": 134.18 }, { "smiles": "CCCCCC(=O)OC", "cid": 7824, "name": "Compound_7824", "mw": 130.19 }, { "smiles": "C=CC(=O)OCCC#N", "cid": 7825, "name": "Compound_7825", "mw": 125.13 }, { "smiles": "CCCCCCC(=O)OC", "cid": 7826, "name": "Compound_7826", "mw": 144.21 }, { "smiles": "CCOCCOC(=O)C=C", "cid": 7827, "name": "Compound_7827", "mw": 144.17 }, { "smiles": "C(COC(=O)Cl)OCCOC(=O)Cl", "cid": 7828, "name": "Compound_7828", "mw": 231.03 }, { "smiles": "COC(=O)CCCCCCCCC(=O)OC", "cid": 7829, "name": "Compound_7829", "mw": 230.3 }, { "smiles": "CCCCCCCCC1C(O1)CCCCCCCC(=O)OCCCC", "cid": 7830, "name": "Compound_7830", "mw": 354.58 }, { "smiles": "CCCCCCCCC1C(O1)CCCCCCCC(=O)OCCCCCCCC", "cid": 7831, "name": "Compound_7831", "mw": 410.68 }, { "smiles": "C=CC1CCC2C(C1)O2", "cid": 7832, "name": "Compound_7832", "mw": 124.18 }, { "smiles": "C1CC2C(O2)CC1C3CO3", "cid": 7833, "name": "Compound_7833", "mw": 140.18 }, { "smiles": "CCC1CO1", "cid": 7834, "name": "Compound_7834", "mw": 72.11 }, { "smiles": "C1C(O1)CCl", "cid": 7835, "name": "Compound_7835", "mw": 92.53 }, { "smiles": "C=CC(=O)OCC1CO1", "cid": 7836, "name": "Compound_7836", "mw": 128.13 }, { "smiles": "CC(=C)C(=O)OCC1CO1", "cid": 7837, "name": "Compound_7837", "mw": 142.15 }, { "smiles": "C=CCOCC1CO1", "cid": 7838, "name": "Compound_7838", "mw": 114.14 }, { "smiles": "C(CBr)Br", "cid": 7839, "name": "Compound_7839", "mw": 187.86 }, { "smiles": "CCCBr", "cid": 7840, "name": "Compound_7840", "mw": 122.99 }, { "smiles": "C=CCBr", "cid": 7841, "name": "Compound_7841", "mw": 120.98 }, { "smiles": "C#CCBr", "cid": 7842, "name": "Compound_7842", "mw": 118.96 }, { "smiles": "CCCC", "cid": 7843, "name": "Compound_7843", "mw": 58.12 }, { "smiles": "CCC=C", "cid": 7844, "name": "Compound_7844", "mw": 56.11 }, { "smiles": "C=CC=C", "cid": 7845, "name": "Compound_7845", "mw": 54.09 }, { "smiles": "CCC#C", "cid": 7846, "name": "Compound_7846", "mw": 54.09 }, { "smiles": "C=CC=O", "cid": 7847, "name": "Compound_7847", "mw": 56.06 }, { "smiles": "CCCS", "cid": 7848, "name": "Compound_7848", "mw": 76.16 }, { "smiles": "C(CBr)Cl", "cid": 7849, "name": "Compound_7849", "mw": 143.41 }, { "smiles": "C=CCCl", "cid": 7850, "name": "Compound_7850", "mw": 76.53 }, { "smiles": "C(CBr)N", "cid": 7851, "name": "Compound_7851", "mw": 123.98 }, { "smiles": "CCCN", "cid": 7852, "name": "Compound_7852", "mw": 59.11 }, { "smiles": "C=CCN", "cid": 7853, "name": "Compound_7853", "mw": 57.1 }, { "smiles": "CCC#N", "cid": 7854, "name": "Compound_7854", "mw": 55.08 }, { "smiles": "C=CC#N", "cid": 7855, "name": "Compound_7855", "mw": 53.06 }, { "smiles": "C(C#N)Cl", "cid": 7856, "name": "Compound_7856", "mw": 75.5 }, { "smiles": "C(C#N)O", "cid": 7857, "name": "Compound_7857", "mw": 57.05 }, { "smiles": "C=CCO", "cid": 7858, "name": "Compound_7858", "mw": 58.08 }, { "smiles": "C#CCO", "cid": 7859, "name": "Compound_7859", "mw": 56.06 }, { "smiles": "C(=O)C=O", "cid": 7860, "name": "Compound_7860", "mw": 58.04 }, { "smiles": "COC=C", "cid": 7861, "name": "Compound_7861", "mw": 58.08 }, { "smiles": "CC[Hg]Cl", "cid": 7862, "name": "Compound_7862", "mw": 265.11 }, { "smiles": "CC=NO", "cid": 7863, "name": "Compound_7863", "mw": 59.07 }, { "smiles": "COCCl", "cid": 7864, "name": "Compound_7864", "mw": 80.51 }, { "smiles": "COC=O", "cid": 7865, "name": "Compound_7865", "mw": 60.05 }, { "smiles": "C(CS(=O)(=O)O)O", "cid": 7866, "name": "Compound_7866", "mw": 126.13 }, { "smiles": "C=CC[Si](Cl)(Cl)Cl", "cid": 7867, "name": "Compound_7867", "mw": 175.52 }, { "smiles": "CC(=C)CC(C)(C)C", "cid": 7868, "name": "Compound_7868", "mw": 112.22 }, { "smiles": "CC(=CC(C)(C)C)C", "cid": 7869, "name": "Compound_7869", "mw": 112.22 }, { "smiles": "CC(CC(C)(C)O)O", "cid": 7870, "name": "Compound_7870", "mw": 118.18 }, { "smiles": "CC(C)OP(=O)(C)F", "cid": 7871, "name": "Compound_7871", "mw": 140.09 }, { "smiles": "CC(C)(C)SC(C)(C)C", "cid": 7872, "name": "Compound_7872", "mw": 146.3 }, { "smiles": "CCOP(=O)(OCC)OP(=O)(OCC)OCC", "cid": 7873, "name": "Compound_7873", "mw": 290.19 }, { "smiles": "C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C", "cid": 7874, "name": "Compound_7874", "mw": 519.09 }, { "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C", "cid": 7875, "name": "Compound_7875", "mw": 459.0 }, { "smiles": "CC(C)OP(=S)(OC(C)C)S", "cid": 7876, "name": "Compound_7876", "mw": 214.29 }, { "smiles": "CC(C)(C)NC(=O)C=C", "cid": 7877, "name": "Compound_7877", "mw": 127.19 }, { "smiles": "C1CS(=O)(=O)CCO1", "cid": 7878, "name": "Compound_7878", "mw": 136.17 }, { "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-]", "cid": 7879, "name": "Compound_7879", "mw": 586.52 }, { "smiles": "CCCCOP(=O)(O)OCCCC", "cid": 7881, "name": "Compound_7881", "mw": 210.21 }, { "smiles": "CNCCS(=O)(=O)O", "cid": 7882, "name": "Compound_7882", "mw": 139.18 }, { "smiles": "C(C(Cl)(Cl)Cl)OC(=O)N", "cid": 7883, "name": "Compound_7883", "mw": 192.43 }, { "smiles": "CC(=O)CC(C)(C)OC", "cid": 7884, "name": "Compound_7884", "mw": 130.19 }, { "smiles": "CCCCC[Si](Cl)(Cl)Cl", "cid": 7885, "name": "Compound_7885", "mw": 205.59 }, { "smiles": "C[N+](C)(C)CCOP(=O)(O)O.[Cl-]", "cid": 7886, "name": "Compound_7886", "mw": 219.6 }, { "smiles": "CC(C)CCCC(C)C(CO)O", "cid": 7887, "name": "Compound_7887", "mw": 174.28 }, { "smiles": "CC(CCCC(C)(C)O)CC=O", "cid": 7888, "name": "Compound_7888", "mw": 172.27 }, { "smiles": "CC(CCBr)Br", "cid": 7889, "name": "Compound_7889", "mw": 215.92 }, { "smiles": "CCCC(C)Br", "cid": 7890, "name": "Compound_7890", "mw": 151.05 }, { "smiles": "CC(C)CCBr", "cid": 7891, "name": "Compound_7891", "mw": 151.05 }, { "smiles": "CCCC(C)C", "cid": 7892, "name": "Compound_7892", "mw": 86.18 }, { "smiles": "CC(C)CCCl", "cid": 7893, "name": "Compound_7893", "mw": 106.6 }, { "smiles": "CC(C)CCN", "cid": 7894, "name": "Compound_7894", "mw": 87.17 }, { "smiles": "CCCC(=O)C", "cid": 7895, "name": "Compound_7895", "mw": 86.13 }, { "smiles": "CC(CCO)O", "cid": 7896, "name": "Compound_7896", "mw": 90.12 }, { "smiles": "CC(CC=O)O", "cid": 7897, "name": "Compound_7897", "mw": 88.11 }, { "smiles": "C(C#N)C(=O)N", "cid": 7898, "name": "Compound_7898", "mw": 84.08 }, { "smiles": "C(CCl)C(=O)O", "cid": 7899, "name": "Compound_7899", "mw": 108.52 }, { "smiles": "CC(COC)O", "cid": 7900, "name": "Compound_7900", "mw": 90.12 }, { "smiles": "CN(C)CCCl", "cid": 7901, "name": "Compound_7901", "mw": 107.58 }, { "smiles": "CN(C)CCO", "cid": 7902, "name": "Compound_7902", "mw": 89.14 }, { "smiles": "CCC[N+](=O)[O-]", "cid": 7903, "name": "Compound_7903", "mw": 89.09 }, { "smiles": "CC(=O)OC=C", "cid": 7904, "name": "Compound_7904", "mw": 86.09 }, { "smiles": "CC(=O)O.C[Hg]", "cid": 7905, "name": "Compound_7905", "mw": 275.68 }, { "smiles": "CC(C)CC(C)C", "cid": 7907, "name": "Compound_7907", "mw": 100.2 }, { "smiles": "CC(C)CC(C)N", "cid": 7908, "name": "Compound_7908", "mw": 101.19 }, { "smiles": "CC(C)CC(=O)C", "cid": 7909, "name": "Compound_7909", "mw": 100.16 }, { "smiles": "CC(C)CC(C)O", "cid": 7910, "name": "Compound_7910", "mw": 102.18 }, { "smiles": "C(C(=O)N)C(=O)N", "cid": 7911, "name": "Compound_7911", "mw": 102.09 }, { "smiles": "CC(C)NC(C)C", "cid": 7912, "name": "Compound_7912", "mw": 101.19 }, { "smiles": "C(=O)(N)NC(=O)N", "cid": 7913, "name": "Compound_7913", "mw": 103.08 }, { "smiles": "CC(C)OC(C)C", "cid": 7914, "name": "Compound_7914", "mw": 102.18 }, { "smiles": "CC(C)OC(=O)C", "cid": 7915, "name": "Compound_7915", "mw": 102.13 }, { "smiles": "CC(=C)OC(=O)C", "cid": 7916, "name": "Compound_7916", "mw": 100.12 }, { "smiles": "CC(C)OC(=O)Cl", "cid": 7917, "name": "Compound_7917", "mw": 122.55 }, { "smiles": "CC(=O)OC(=O)C", "cid": 7918, "name": "Compound_7918", "mw": 102.09 }, { "smiles": "CC(C)OC(=S)S", "cid": 7919, "name": "Compound_7919", "mw": 136.24 }, { "smiles": "CC1=NNC(=O)C1", "cid": 7920, "name": "Compound_7920", "mw": 98.1 }, { "smiles": "CC1CCC(=O)O1", "cid": 7921, "name": "Compound_7921", "mw": 100.12 }, { "smiles": "C1CC(=O)OC1=O", "cid": 7922, "name": "Compound_7922", "mw": 100.07 }, { "smiles": "C1=CC(=O)OC1=O", "cid": 7923, "name": "Compound_7923", "mw": 98.06 }, { "smiles": "CC1COC(=O)O1", "cid": 7924, "name": "Compound_7924", "mw": 102.09 }, { "smiles": "CCOP(=O)(OCC)OC1=NNC(=C1)C", "cid": 7925, "name": "Compound_7925", "mw": 234.19 }, { "smiles": "CCOP(=S)(OCC)OC1=NNC(=C1)C", "cid": 7926, "name": "Compound_7926", "mw": 250.26 }, { "smiles": "C1=CC(=CC(=C1)Br)Br", "cid": 7927, "name": "Compound_7927", "mw": 235.91 }, { "smiles": "C1=CC(=CC(=C1)Br)Cl", "cid": 7928, "name": "Compound_7928", "mw": 191.45 }, { "smiles": "CC1=CC(=CC=C1)C", "cid": 7929, "name": "Compound_7929", "mw": 106.17 }, { "smiles": "CC1=CC(=CC=C1)S", "cid": 7930, "name": "Compound_7930", "mw": 124.21 }, { "smiles": "CC1=CC(=CC=C1)Cl", "cid": 7931, "name": "Compound_7931", "mw": 126.59 }, { "smiles": "C1=CC(=CC(=C1)Cl)N", "cid": 7932, "name": "Compound_7932", "mw": 127.57 }, { "smiles": "C1=CC(=CC(=C1)Cl)O", "cid": 7933, "name": "Compound_7933", "mw": 128.56 }, { "smiles": "CC1=CC(=CC=C1)N", "cid": 7934, "name": "Compound_7934", "mw": 107.16 }, { "smiles": "C1=CC(=CC(=C1)N)N", "cid": 7935, "name": "Compound_7935", "mw": 108.14 }, { "smiles": "CC1=CC(=NC=C1)C", "cid": 7936, "name": "Compound_7936", "mw": 107.16 }, { "smiles": "CC1=NC(=CC=C1)C", "cid": 7937, "name": "Compound_7937", "mw": 107.16 }, { "smiles": "CC1=CN=CC(=N1)C", "cid": 7938, "name": "Compound_7938", "mw": 108.14 }, { "smiles": "CC1=NC(=NC=C1)N", "cid": 7939, "name": "Compound_7939", "mw": 109.13 }, { "smiles": "C1CC(=O)OC(=O)C1", "cid": 7940, "name": "Compound_7940", "mw": 114.1 }, { "smiles": "C=CC1=CC(=CC=C1)C=C", "cid": 7941, "name": "Compound_7941", "mw": 130.19 }, { "smiles": "CC(=O)OC1=CC(=CC=C1)OC(=O)C", "cid": 7942, "name": "Compound_7942", "mw": 194.19 }, { "smiles": "COC(=O)CC(=O)OC", "cid": 7943, "name": "Compound_7943", "mw": 132.12 }, { "smiles": "CC(CCl)OC(C)CCl", "cid": 7944, "name": "Compound_7944", "mw": 171.07 }, { "smiles": "CCOC(=O)CC(C)C", "cid": 7945, "name": "Compound_7945", "mw": 130.19 }, { "smiles": "CC(COC)OC(=O)C", "cid": 7946, "name": "Compound_7946", "mw": 132.16 }, { "smiles": "CC1=CC(=CC(=C1)C)C", "cid": 7947, "name": "Compound_7947", "mw": 120.19 }, { "smiles": "CC1=CC(=CC(=C1)O)C", "cid": 7948, "name": "Compound_7948", "mw": 122.17 }, { "smiles": "CC1=CC(=CC(=C1)N)C", "cid": 7949, "name": "Compound_7949", "mw": 121.18 }, { "smiles": "C1=C(C=C(C=C1Cl)Cl)Cl", "cid": 7950, "name": "Compound_7950", "mw": 181.45 }, { "smiles": "CC1=CC(=CC(=C1)N)N", "cid": 7951, "name": "Compound_7951", "mw": 122.17 }, { "smiles": "CN1CN(CN(C1)C)C", "cid": 7952, "name": "Compound_7952", "mw": 129.21 }, { "smiles": "CC1=CC(=NC(=C1)C)C", "cid": 7953, "name": "Compound_7953", "mw": 121.18 }, { "smiles": "C1(=NC(=NC(=N1)Cl)Cl)Cl", "cid": 7954, "name": "Compound_7954", "mw": 184.41 }, { "smiles": "C1(=NC(=NC(=N1)N)N)N", "cid": 7955, "name": "Compound_7955", "mw": 126.12 }, { "smiles": "C1(=O)NC(=O)NC(=O)N1", "cid": 7956, "name": "Compound_7956", "mw": 129.07 }, { "smiles": "CC(C)CC(CC(C)C)O", "cid": 7957, "name": "Compound_7957", "mw": 144.26 }, { "smiles": "CC(C)CC(=O)CC(C)C", "cid": 7958, "name": "Compound_7958", "mw": 142.24 }, { "smiles": "CC(C)CC(C)OC(=O)C", "cid": 7959, "name": "Compound_7959", "mw": 144.21 }, { "smiles": "C1CCC(CC1)Br", "cid": 7960, "name": "Compound_7960", "mw": 163.06 }, { "smiles": "C1=CC=C(C=C1)Br", "cid": 7961, "name": "Compound_7961", "mw": 157.01 }, { "smiles": "CC1CCCCC1", "cid": 7962, "name": "Compound_7962", "mw": 98.19 }, { "smiles": "CC1=CC=NC=C1", "cid": 7963, "name": "Compound_7963", "mw": 93.13 }, { "smiles": "C1=CC=C(C=C1)Cl", "cid": 7964, "name": "Compound_7964", "mw": 112.56 }, { "smiles": "C1CCC(CC1)N", "cid": 7965, "name": "Compound_7965", "mw": 99.18 }, { "smiles": "C1CCC(CC1)O", "cid": 7966, "name": "Compound_7966", "mw": 100.16 }, { "smiles": "C1CCC(=O)CC1", "cid": 7967, "name": "Compound_7967", "mw": 98.14 }, { "smiles": "C1=COC=CC1=O", "cid": 7968, "name": "Compound_7968", "mw": 96.08 }, { "smiles": "C1=CC=C(C=C1)S", "cid": 7969, "name": "Compound_7969", "mw": 110.18 }, { "smiles": "CC1=CN=CC=C1", "cid": 7970, "name": "Compound_7970", "mw": 93.13 }, { "smiles": "C1=CC(=CN=C1)O", "cid": 7971, "name": "Compound_7971", "mw": 95.1 }, { "smiles": "CN1CCOCC1", "cid": 7972, "name": "Compound_7972", "mw": 101.15 }, { "smiles": "C1=CC=NC(=C1)Br", "cid": 7973, "name": "Compound_7973", "mw": 158.0 }, { "smiles": "CC1CCCCN1", "cid": 7974, "name": "Compound_7974", "mw": 99.18 }, { "smiles": "CC1=CC=CC=N1", "cid": 7975, "name": "Compound_7975", "mw": 93.13 }, { "smiles": "CC1=NC=CN=C1", "cid": 7976, "name": "Compound_7976", "mw": 94.12 }, { "smiles": "C1=CC=NC(=C1)Cl", "cid": 7977, "name": "Compound_7977", "mw": 113.55 }, { "smiles": "C1=CN=C(N=C1)N", "cid": 7978, "name": "Compound_7978", "mw": 95.11 }, { "smiles": "CC(=C)C(=O)OCCOCCOCCOC(=O)C(=C)C", "cid": 7979, "name": "Compound_7979", "mw": 286.32 }, { "smiles": "CC(=C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C", "cid": 7980, "name": "Compound_7980", "mw": 330.38 }, { "smiles": "CCCCOC(=O)CC(C)C", "cid": 7981, "name": "Compound_7981", "mw": 158.24 }, { "smiles": "CC(C)CC(=O)OCCC(=CCC=C(C)C)C", "cid": 7982, "name": "Compound_7982", "mw": 238.37 }, { "smiles": "CCCCOC(=O)CCC", "cid": 7983, "name": "Compound_7983", "mw": 144.21 }, { "smiles": "C1CCCCCCCC(=O)OCCCCCCC1", "cid": 7984, "name": "Compound_7984", "mw": 254.41 }, { "smiles": "CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC", "cid": 7985, "name": "Compound_7985", "mw": 356.55 }, { "smiles": "CCCCOC(=O)CCCCCCCCC(=O)OCCCC", "cid": 7986, "name": "Compound_7986", "mw": 314.47 }, { "smiles": "CCOCCOC(=O)CCCCC(=O)OCCOCC", "cid": 7987, "name": "Compound_7987", "mw": 290.36 }, { "smiles": "CC(=O)CCC=C", "cid": 7989, "name": "Compound_7989", "mw": 98.14 }, { "smiles": "CCC#CC(C)O", "cid": 7990, "name": "Compound_7990", "mw": 98.14 }, { "smiles": "CCCCC(=O)O", "cid": 7991, "name": "Compound_7991", "mw": 102.13 }, { "smiles": "CC(C)COC=C", "cid": 7992, "name": "Compound_7992", "mw": 100.16 }, { "smiles": "CN(C)CCCN", "cid": 7993, "name": "Compound_7993", "mw": 102.18 }, { "smiles": "CC(C)NCCO", "cid": 7994, "name": "Compound_7994", "mw": 103.16 }, { "smiles": "CC(C)OCCO", "cid": 7996, "name": "Compound_7996", "mw": 104.15 }, { "smiles": "CCCOC(=O)C", "cid": 7997, "name": "Compound_7997", "mw": 102.13 }, { "smiles": "CCCOC(=O)Cl", "cid": 7998, "name": "Compound_7998", "mw": 122.55 }, { "smiles": "CC[Hg+].CC(=O)[O-]", "cid": 7999, "name": "Compound_7999", "mw": 288.7 }, { "smiles": "B(F)(F)F.CCOCC", "cid": 8000, "name": "Compound_8000", "mw": 141.93 }, { "smiles": "C(CBr)CBr", "cid": 8001, "name": "Compound_8001", "mw": 201.89 }, { "smiles": "CCCCBr", "cid": 8002, "name": "Compound_8002", "mw": 137.02 }, { "smiles": "CCCCC", "cid": 8003, "name": "Compound_8003", "mw": 72.15 }, { "smiles": "CCCC=C", "cid": 8004, "name": "Compound_8004", "mw": 70.14 }, { "smiles": "CCCCCl", "cid": 8005, "name": "Compound_8005", "mw": 92.57 }, { "smiles": "C(CCl)CBr", "cid": 8006, "name": "Compound_8006", "mw": 157.44 }, { "smiles": "CCCCN", "cid": 8007, "name": "Compound_8007", "mw": 73.14 }, { "smiles": "CCCC#N", "cid": 8008, "name": "Compound_8008", "mw": 69.11 }, { "smiles": "C=CCC#N", "cid": 8009, "name": "Compound_8009", "mw": 67.09 }, { "smiles": "C(C#N)C#N", "cid": 8010, "name": "Compound_8010", "mw": 66.06 }, { "smiles": "C(CO)C#N", "cid": 8011, "name": "Compound_8011", "mw": 71.08 }, { "smiles": "CCCCS", "cid": 8012, "name": "Compound_8012", "mw": 90.19 }, { "smiles": "C(CS)CS", "cid": 8013, "name": "Compound_8013", "mw": 108.23 }, { "smiles": "CNCCN", "cid": 8014, "name": "Compound_8014", "mw": 74.13 }, { "smiles": "C=NCC#N", "cid": 8015, "name": "Compound_8015", "mw": 68.08 }, { "smiles": "CNCCO", "cid": 8016, "name": "Compound_8016", "mw": 75.11 }, { "smiles": "C(CO)NN", "cid": 8017, "name": "Compound_8017", "mw": 76.1 }, { "smiles": "COCCN", "cid": 8018, "name": "Compound_8018", "mw": 75.11 }, { "smiles": "COCCO", "cid": 8019, "name": "Compound_8019", "mw": 76.09 }, { "smiles": "COCOC", "cid": 8020, "name": "Compound_8020", "mw": 76.09 }, { "smiles": "CCNCC", "cid": 8021, "name": "Compound_8021", "mw": 73.14 }, { "smiles": "CCN=C=O", "cid": 8022, "name": "Compound_8022", "mw": 71.08 }, { "smiles": "CCOC=C", "cid": 8023, "name": "Compound_8023", "mw": 72.11 }, { "smiles": "C=COC=C", "cid": 8024, "name": "Compound_8024", "mw": 70.09 }, { "smiles": "CCOC=O", "cid": 8025, "name": "Compound_8025", "mw": 74.08 }, { "smiles": "CCON=O", "cid": 8026, "name": "Compound_8026", "mw": 75.07 }, { "smiles": "C1=CNC=C1", "cid": 8027, "name": "Compound_8027", "mw": 67.09 }, { "smiles": "C1CCOC1", "cid": 8028, "name": "Compound_8028", "mw": 72.11 }, { "smiles": "C1=COC=C1", "cid": 8029, "name": "Compound_8029", "mw": 68.08 }, { "smiles": "C1=CSC=C1", "cid": 8030, "name": "Compound_8030", "mw": 84.14 }, { "smiles": "CC(C)(CCC(C)(C)O)O", "cid": 8031, "name": "Compound_8031", "mw": 146.23 }, { "smiles": "C(CS(=O)(=O)O)S(=O)(=O)O", "cid": 8032, "name": "Compound_8032", "mw": 190.2 }, { "smiles": "CC(C)(C)OOC(C)(C)C", "cid": 8033, "name": "Compound_8033", "mw": 146.23 }, { "smiles": "CC(C)CCC(=O)C", "cid": 8034, "name": "Compound_8034", "mw": 114.19 }, { "smiles": "CC(=O)CCC(=O)C", "cid": 8035, "name": "Compound_8035", "mw": 114.14 }, { "smiles": "C(CC(=O)N)C(=O)N", "cid": 8036, "name": "Compound_8036", "mw": 116.12 }, { "smiles": "CN(C)CCN(C)C", "cid": 8037, "name": "Compound_8037", "mw": 116.21 }, { "smiles": "CC(C)COC(=O)C", "cid": 8038, "name": "Compound_8038", "mw": 116.16 }, { "smiles": "C(=O)(N)NNC(=O)N", "cid": 8039, "name": "Compound_8039", "mw": 118.1 }, { "smiles": "CC(=O)OOC(=O)C", "cid": 8040, "name": "Compound_8040", "mw": 118.09 }, { "smiles": "C=CC(=O)NCNC(=O)C=C", "cid": 8041, "name": "Compound_8041", "mw": 154.17 }, { "smiles": "CCCCCCCCCCCCCC(=O)OC(C)C", "cid": 8042, "name": "Compound_8042", "mw": 270.46 }, { "smiles": "CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC", "cid": 8043, "name": "Compound_8043", "mw": 398.63 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC", "cid": 8044, "name": "Compound_8044", "mw": 593.04 }, { "smiles": "CCCCCCOCCOC(=O)CCCCC(=O)OCCOCCCCCC", "cid": 8045, "name": "Compound_8045", "mw": 402.57 }, { "smiles": "CCCCCCOC(=O)CCCCC(=O)OCCCCCC", "cid": 8046, "name": "Compound_8046", "mw": 314.47 }, { "smiles": "CCCCCCCCCCCCCC(=O)OCCCC", "cid": 8047, "name": "Compound_8047", "mw": 284.48 }, { "smiles": "CCCCCCCCCC(=O)OCC", "cid": 8048, "name": "Compound_8048", "mw": 200.32 }, { "smiles": "CCOC(=O)CCCCCCCCC(=O)OCC", "cid": 8049, "name": "Compound_8049", "mw": 258.36 }, { "smiles": "CCCCCCCCCC(=O)OC", "cid": 8050, "name": "Compound_8050", "mw": 186.29 }, { "smiles": "CCCCCC(=O)C", "cid": 8051, "name": "Compound_8051", "mw": 114.19 }, { "smiles": "CC(C)CCOC=O", "cid": 8052, "name": "Compound_8052", "mw": 116.16 }, { "smiles": "CC(C)CCON=O", "cid": 8053, "name": "Compound_8053", "mw": 117.15 }, { "smiles": "CC(=O)OCCOC", "cid": 8054, "name": "Compound_8054", "mw": 118.13 }, { "smiles": "CCCCOC(=S)S", "cid": 8055, "name": "Compound_8055", "mw": 150.27 }, { "smiles": "C(CCBr)CBr", "cid": 8056, "name": "Compound_8056", "mw": 215.92 }, { "smiles": "CCCCCBr", "cid": 8057, "name": "Compound_8057", "mw": 151.05 }, { "smiles": "CCCCCC", "cid": 8058, "name": "Compound_8058", "mw": 86.18 }, { "smiles": "C(CCCl)CCl", "cid": 8059, "name": "Compound_8059", "mw": 127.01 }, { "smiles": "CCCCCN", "cid": 8060, "name": "Compound_8060", "mw": 87.17 }, { "smiles": "CCCCC#N", "cid": 8061, "name": "Compound_8061", "mw": 83.13 }, { "smiles": "C(CC#N)C#N", "cid": 8062, "name": "Compound_8062", "mw": 80.09 }, { "smiles": "CCCCC=O", "cid": 8063, "name": "Compound_8063", "mw": 86.13 }, { "smiles": "C(CCO)CO", "cid": 8064, "name": "Compound_8064", "mw": 90.12 }, { "smiles": "C(C=CCO)O", "cid": 8065, "name": "Compound_8065", "mw": 88.11 }, { "smiles": "C(C#CCO)O", "cid": 8066, "name": "Compound_8066", "mw": 86.09 }, { "smiles": "CCCCCS", "cid": 8067, "name": "Compound_8067", "mw": 104.22 }, { "smiles": "CCCCNC", "cid": 8068, "name": "Compound_8068", "mw": 87.17 }, { "smiles": "CCCC=NO", "cid": 8069, "name": "Compound_8069", "mw": 87.12 }, { "smiles": "CNCCNC", "cid": 8070, "name": "Compound_8070", "mw": 88.15 }, { "smiles": "COCCOC", "cid": 8071, "name": "Compound_8071", "mw": 90.12 }, { "smiles": "CCNCCO", "cid": 8072, "name": "Compound_8072", "mw": 89.14 }, { "smiles": "CCCOC=O", "cid": 8073, "name": "Compound_8073", "mw": 88.11 }, { "smiles": "C=COCCCl", "cid": 8074, "name": "Compound_8074", "mw": 106.55 }, { "smiles": "CCSCCO", "cid": 8075, "name": "Compound_8075", "mw": 106.19 }, { "smiles": "CCOCCO", "cid": 8076, "name": "Compound_8076", "mw": 90.12 }, { "smiles": "CCSSCC", "cid": 8077, "name": "Compound_8077", "mw": 122.26 }, { "smiles": "C1CCCCC1", "cid": 8078, "name": "Compound_8078", "mw": 84.16 }, { "smiles": "C1CCC=CC1", "cid": 8079, "name": "Compound_8079", "mw": 82.15 }, { "smiles": "C1CC=COC1", "cid": 8080, "name": "Compound_8080", "mw": 84.12 }, { "smiles": "C1OCOCO1", "cid": 8081, "name": "Compound_8081", "mw": 90.08 }, { "smiles": "C1CCNCC1", "cid": 8082, "name": "Compound_8082", "mw": 85.15 }, { "smiles": "C1COCCN1", "cid": 8083, "name": "Compound_8083", "mw": 87.12 }, { "smiles": "CN(C)CCCN(C)C", "cid": 8084, "name": "Compound_8084", "mw": 130.23 }, { "smiles": "CC(C)CNCC(C)C", "cid": 8085, "name": "Compound_8085", "mw": 129.25 }, { "smiles": "CC(CNCC(C)O)O", "cid": 8086, "name": "Compound_8086", "mw": 133.19 }, { "smiles": "CC(COCC(C)O)O", "cid": 8087, "name": "Compound_8087", "mw": 134.17 }, { "smiles": "C(C(=O)O)OCC(=O)O", "cid": 8088, "name": "Compound_8088", "mw": 134.09 }, { "smiles": "CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C", "cid": 8089, "name": "Compound_8089", "mw": 422.83 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCC", "cid": 8090, "name": "Compound_8090", "mw": 312.54 }, { "smiles": "CCCCCCCC(=O)OC", "cid": 8091, "name": "Compound_8091", "mw": 158.24 }, { "smiles": "CCCCCC#CC(=O)OC", "cid": 8092, "name": "Compound_8092", "mw": 154.21 }, { "smiles": "CCCCCCC(=O)C", "cid": 8093, "name": "Compound_8093", "mw": 128.21 }, { "smiles": "CCCCCCC(=O)O", "cid": 8094, "name": "Compound_8094", "mw": 130.19 }, { "smiles": "CCOCCOC(=O)C", "cid": 8095, "name": "Compound_8095", "mw": 132.16 }, { "smiles": "C(CSCCC(=O)O)C(=O)O", "cid": 8096, "name": "Compound_8096", "mw": 178.21 }, { "smiles": "CN(C)CCCCCCN(C)C", "cid": 8097, "name": "Compound_8097", "mw": 172.32 }, { "smiles": "CC(=O)OCCOCCOCCOC(=O)C", "cid": 8098, "name": "Compound_8098", "mw": 234.25 }, { "smiles": "C(COCCO[N+](=O)[O-])OCCO[N+](=O)[O-]", "cid": 8099, "name": "Compound_8099", "mw": 240.17 }, { "smiles": "C(CCBr)CCBr", "cid": 8100, "name": "Compound_8100", "mw": 229.94 }, { "smiles": "CCCCCCBr", "cid": 8101, "name": "Compound_8101", "mw": 165.07 }, { "smiles": "CCCCCCN", "cid": 8102, "name": "Compound_8102", "mw": 101.19 }, { "smiles": "CCCCCCO", "cid": 8103, "name": "Compound_8103", "mw": 102.18 }, { "smiles": "CC=CC=CCO", "cid": 8104, "name": "Compound_8104", "mw": 98.14 }, { "smiles": "C(CCO)CCO", "cid": 8105, "name": "Compound_8105", "mw": 104.15 }, { "smiles": "CCCCCCS", "cid": 8106, "name": "Compound_8106", "mw": 118.24 }, { "smiles": "COCCCCO", "cid": 8107, "name": "Compound_8107", "mw": 104.15 }, { "smiles": "CCCCOC=C", "cid": 8108, "name": "Compound_8108", "mw": 100.16 }, { "smiles": "CCOCCCO", "cid": 8109, "name": "Compound_8109", "mw": 104.15 }, { "smiles": "CCCCN=C=O", "cid": 8110, "name": "Compound_8110", "mw": 99.13 }, { "smiles": "C(CNCCN)N", "cid": 8111, "name": "Compound_8111", "mw": 103.17 }, { "smiles": "C(CNCCO)N", "cid": 8112, "name": "Compound_8112", "mw": 104.15 }, { "smiles": "C(CO)NCCO", "cid": 8113, "name": "Compound_8113", "mw": 105.14 }, { "smiles": "CCCOCCC", "cid": 8114, "name": "Compound_8114", "mw": 102.18 }, { "smiles": "C(CCl)OCCCl", "cid": 8115, "name": "Compound_8115", "mw": 143.01 }, { "smiles": "C=CCOCCO", "cid": 8116, "name": "Compound_8116", "mw": 102.13 }, { "smiles": "C(COCCO)O", "cid": 8117, "name": "Compound_8117", "mw": 106.12 }, { "smiles": "CCCSCCC", "cid": 8118, "name": "Compound_8118", "mw": 118.24 }, { "smiles": "C1CCCNCC1", "cid": 8119, "name": "Compound_8119", "mw": 99.18 }, { "smiles": "CC(=O)OCCOC(=O)C", "cid": 8121, "name": "Compound_8121", "mw": 146.14 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC", "cid": 8122, "name": "Compound_8122", "mw": 312.54 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC", "cid": 8123, "name": "Compound_8123", "mw": 310.52 }, { "smiles": "CCCCCCCC(=O)Cl", "cid": 8124, "name": "Compound_8124", "mw": 162.66 }, { "smiles": "CCCCCCC=C", "cid": 8125, "name": "Compound_8125", "mw": 112.22 }, { "smiles": "CCCCCC=CC", "cid": 8126, "name": "Compound_8126", "mw": 112.22 }, { "smiles": "CCCCCCCN", "cid": 8127, "name": "Compound_8127", "mw": 115.22 }, { "smiles": "C(CCC#N)CC#N", "cid": 8128, "name": "Compound_8128", "mw": 108.14 }, { "smiles": "CCCCCCCO", "cid": 8129, "name": "Compound_8129", "mw": 116.2 }, { "smiles": "CCCCCCC=O", "cid": 8130, "name": "Compound_8130", "mw": 114.19 }, { "smiles": "CCOCCCCO", "cid": 8131, "name": "Compound_8131", "mw": 118.18 }, { "smiles": "CCCCNCCO", "cid": 8132, "name": "Compound_8132", "mw": 117.19 }, { "smiles": "CCCCOCCO", "cid": 8133, "name": "Compound_8133", "mw": 118.18 }, { "smiles": "COCCOCCO", "cid": 8134, "name": "Compound_8134", "mw": 120.15 }, { "smiles": "C1CC=CCCC=C1", "cid": 8135, "name": "Compound_8135", "mw": 108.18 }, { "smiles": "CCCCCCC=CC(=O)OC", "cid": 8136, "name": "Compound_8136", "mw": 170.25 }, { "smiles": "CCCCCCC#CC(=O)OC", "cid": 8137, "name": "Compound_8137", "mw": 168.24 }, { "smiles": "COC(=O)CCCCCCCCC=C", "cid": 8138, "name": "Compound_8138", "mw": 198.31 }, { "smiles": "CCCCCCCCCCCC(=O)OC", "cid": 8139, "name": "Compound_8139", "mw": 214.35 }, { "smiles": "CCCCCCCCBr", "cid": 8140, "name": "Compound_8140", "mw": 193.13 }, { "smiles": "CCCCCCCCC", "cid": 8141, "name": "Compound_8141", "mw": 128.26 }, { "smiles": "CCCCCCCCCl", "cid": 8142, "name": "Compound_8142", "mw": 148.68 }, { "smiles": "CCCCCCCCN", "cid": 8143, "name": "Compound_8143", "mw": 129.25 }, { "smiles": "CCCCCCCCS", "cid": 8144, "name": "Compound_8144", "mw": 146.3 }, { "smiles": "COCCCCCOC", "cid": 8145, "name": "Compound_8145", "mw": 132.2 }, { "smiles": "CCOCCOCCO", "cid": 8146, "name": "Compound_8146", "mw": 134.18 }, { "smiles": "C(CCl)OCOCCCl", "cid": 8147, "name": "Compound_8147", "mw": 173.04 }, { "smiles": "CCCCNCCCC", "cid": 8148, "name": "Compound_8148", "mw": 129.25 }, { "smiles": "C(CNCCC#N)C#N", "cid": 8149, "name": "Compound_8149", "mw": 123.16 }, { "smiles": "COCCOCCOC", "cid": 8150, "name": "Compound_8150", "mw": 134.18 }, { "smiles": "C(CSCCC#N)C#N", "cid": 8151, "name": "Compound_8151", "mw": 140.21 }, { "smiles": "CCCCCCCCCCCC[N+](C)(C)C.[Cl-]", "cid": 8152, "name": "Compound_8152", "mw": 263.9 }, { "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]", "cid": 8154, "name": "Compound_8154", "mw": 320.0 }, { "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]", "cid": 8155, "name": "Compound_8155", "mw": 348.06 }, { "smiles": "CCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl", "cid": 8157, "name": "Compound_8157", "mw": 387.94 }, { "smiles": "CCCCCCCCC(=O)O", "cid": 8158, "name": "Compound_8158", "mw": 158.24 }, { "smiles": "CCCCCCCOC(=O)C", "cid": 8159, "name": "Compound_8159", "mw": 158.24 }, { "smiles": "CCCCOCCOC(=O)C", "cid": 8160, "name": "Compound_8160", "mw": 160.21 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)CC(=O)C", "cid": 8161, "name": "Compound_8161", "mw": 322.53 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC(C)C", "cid": 8162, "name": "Compound_8162", "mw": 326.56 }, { "smiles": "CCCCCCCCCC(=O)C", "cid": 8163, "name": "Compound_8163", "mw": 170.3 }, { "smiles": "CCCCCCCCOC(=O)C", "cid": 8164, "name": "Compound_8164", "mw": 172.27 }, { "smiles": "CCOCCOCCOC(=O)C", "cid": 8165, "name": "Compound_8165", "mw": 176.21 }, { "smiles": "CCCCCCCCCCCC(=O)Cl", "cid": 8166, "name": "Compound_8166", "mw": 218.77 }, { "smiles": "CCCCCCCCCCOC(=O)C", "cid": 8167, "name": "Compound_8167", "mw": 200.32 }, { "smiles": "CCCCCCCCCCCCN(C)C", "cid": 8168, "name": "Compound_8168", "mw": 213.41 }, { "smiles": "CCCCCCCOC=O", "cid": 8169, "name": "Compound_8169", "mw": 144.21 }, { "smiles": "CCCCCCOCCO", "cid": 8170, "name": "Compound_8170", "mw": 146.23 }, { "smiles": "C(COCCCl)OCCCl", "cid": 8171, "name": "Compound_8171", "mw": 187.07 }, { "smiles": "C(COCCOCCO)O", "cid": 8172, "name": "Compound_8172", "mw": 150.17 }, { "smiles": "CCCCCCCCCCBr", "cid": 8173, "name": "Compound_8173", "mw": 221.18 }, { "smiles": "CCCCCCCCCCO", "cid": 8174, "name": "Compound_8174", "mw": 158.28 }, { "smiles": "CCCCCCCCCC=O", "cid": 8175, "name": "Compound_8175", "mw": 156.27 }, { "smiles": "CCCCCCCCOC=O", "cid": 8176, "name": "Compound_8176", "mw": 158.24 }, { "smiles": "CCCCOCCOCCO", "cid": 8177, "name": "Compound_8177", "mw": 162.23 }, { "smiles": "COCCOCCOCCO", "cid": 8178, "name": "Compound_8178", "mw": 164.2 }, { "smiles": "CCOCCOCCOCC", "cid": 8179, "name": "Compound_8179", "mw": 162.23 }, { "smiles": "CCCCCCCCCCC(=O)O", "cid": 8180, "name": "Compound_8180", "mw": 186.29 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)OC", "cid": 8181, "name": "Compound_8181", "mw": 270.46 }, { "smiles": "CCCCCCCCCCCC", "cid": 8182, "name": "Compound_8182", "mw": 170.34 }, { "smiles": "CCCCCCCCCCC=C", "cid": 8183, "name": "Compound_8183", "mw": 168.32 }, { "smiles": "CCCCCCCCCCCO", "cid": 8184, "name": "Compound_8184", "mw": 172.31 }, { "smiles": "C=CCCCCCCCCCO", "cid": 8185, "name": "Compound_8185", "mw": 170.3 }, { "smiles": "CCCCCCCCCCC=O", "cid": 8186, "name": "Compound_8186", "mw": 170.3 }, { "smiles": "C=CCCCCCCCCC=O", "cid": 8187, "name": "Compound_8187", "mw": 168.28 }, { "smiles": "CCCCOCCOCCCC", "cid": 8188, "name": "Compound_8188", "mw": 174.28 }, { "smiles": "COCCOCCOCCOC", "cid": 8189, "name": "Compound_8189", "mw": 178.23 }, { "smiles": "CCOCCOCCOCCO", "cid": 8190, "name": "Compound_8190", "mw": 178.23 }, { "smiles": "CCCCCSSCCCCC", "cid": 8191, "name": "Compound_8191", "mw": 206.42 }, { "smiles": "CCCCCCCCCCCCCl", "cid": 8192, "name": "Compound_8192", "mw": 204.78 }, { "smiles": "CCCCCCCCCCCCO", "cid": 8193, "name": "Compound_8193", "mw": 186.34 }, { "smiles": "CCCCCCCCCCCC=O", "cid": 8194, "name": "Compound_8194", "mw": 184.32 }, { "smiles": "CCCCCCCCCCCCS", "cid": 8195, "name": "Compound_8195", "mw": 202.41 }, { "smiles": "CCCCOCCOCCSC#N", "cid": 8196, "name": "Compound_8196", "mw": 203.31 }, { "smiles": "C(CNCCNCCNCCN)N", "cid": 8197, "name": "Compound_8197", "mw": 189.31 }, { "smiles": "CCCCCCOCCCCCC", "cid": 8198, "name": "Compound_8198", "mw": 186.34 }, { "smiles": "CCCCCCOCCOCCO", "cid": 8199, "name": "Compound_8199", "mw": 190.28 }, { "smiles": "C(COCCOCCOCCO)O", "cid": 8200, "name": "Compound_8200", "mw": 194.23 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC", "cid": 8201, "name": "Compound_8201", "mw": 298.51 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OC", "cid": 8202, "name": "Compound_8202", "mw": 296.49 }, { "smiles": "CCCCCC=CCC=CCCCCCCCC(=O)OC", "cid": 8203, "name": "Compound_8203", "mw": 294.48 }, { "smiles": "CCCCCCCCCCCCN=C(N)N", "cid": 8204, "name": "Compound_8204", "mw": 227.4 }, { "smiles": "CCCCCCCCCCCCOC(=O)C", "cid": 8205, "name": "Compound_8205", "mw": 228.38 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)Cl", "cid": 8206, "name": "Compound_8206", "mw": 274.88 }, { "smiles": "CCCCCCCCCCCCCO", "cid": 8207, "name": "Compound_8207", "mw": 200.37 }, { "smiles": "CCCCCCCCCCCCCCBr", "cid": 8208, "name": "Compound_8208", "mw": 277.29 }, { "smiles": "CCCCCCCCCCCCCCO", "cid": 8209, "name": "Compound_8209", "mw": 214.39 }, { "smiles": "CCCCOCCOCCOCCCC", "cid": 8210, "name": "Compound_8210", "mw": 218.34 }, { "smiles": "CCCCCCCCCCCCCCN(C)C", "cid": 8211, "name": "Compound_8211", "mw": 241.46 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)Cl", "cid": 8212, "name": "Compound_8212", "mw": 302.93 }, { "smiles": "CCCCCCCCCCCCCCCCBr", "cid": 8213, "name": "Compound_8213", "mw": 305.34 }, { "smiles": "CCCCCCCCC=CCCCCCCCCCCCC(=O)N", "cid": 8214, "name": "Compound_8214", "mw": 337.59 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)O", "cid": 8215, "name": "Compound_8215", "mw": 340.59 }, { "smiles": "CCCCCCCCC=CCCCCCCCCCCCC(=O)O", "cid": 8216, "name": "Compound_8216", "mw": 338.58 }, { "smiles": "CCCCCCCCCCCCCCCCC=C", "cid": 8217, "name": "Compound_8217", "mw": 252.49 }, { "smiles": "CCCCCCCCCCCCCCCCCCBr", "cid": 8218, "name": "Compound_8218", "mw": 333.4 }, { "smiles": "CCCCCCCCC=CCCCCCCCCN", "cid": 8219, "name": "Compound_8219", "mw": 267.5 }, { "smiles": "CCCCCCCCC=CCCCCCCCC#N", "cid": 8220, "name": "Compound_8220", "mw": 263.47 }, { "smiles": "CCCCCCCCCCCCCCCCCCO", "cid": 8221, "name": "Compound_8221", "mw": 270.5 }, { "smiles": "CCCCCCCCCCCCCCCCCCCC", "cid": 8222, "name": "Compound_8222", "mw": 282.56 }, { "smiles": "C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C", "cid": 8223, "name": "Compound_8223", "mw": 581.67 }, { "smiles": "CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)CC)C", "cid": 8225, "name": "Compound_8225", "mw": 384.52 }, { "smiles": "CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C", "cid": 8226, "name": "Compound_8226", "mw": 339.44 }, { "smiles": "CCCCC(CC)CN1C(=O)C2C3CC(C2C1=O)C=C3", "cid": 8227, "name": "Compound_8227", "mw": 275.39 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31.Cl", "cid": 8228, "name": "Compound_8228", "mw": 316.88 }, { "smiles": "CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N", "cid": 8229, "name": "Compound_8229", "mw": 992.19 }, { "smiles": "C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N", "cid": 8230, "name": "Compound_8230", "mw": 1084.25 }, { "smiles": "CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O", "cid": 8231, "name": "Compound_8231", "mw": 390.87 }, { "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@@H]3[C@H]([C@@H](C[C@@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O", "cid": 8233, "name": "Compound_8233", "mw": 733.94 }, { "smiles": "C1=CC=C(C(=C1)NC(=O)N)Cl", "cid": 8236, "name": "Compound_8236", "mw": 170.6 }, { "smiles": "CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)C)O", "cid": 8237, "name": "Compound_8237", "mw": 446.5 }, { "smiles": "CCCC(=O)C1=C(C(=C(C=C1O)OC)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O", "cid": 8238, "name": "Compound_8238", "mw": 446.5 }, { "smiles": "CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)O.OS(=O)(=O)O", "cid": 8239, "name": "Compound_8239", "mw": 520.6 }, { "smiles": "CN1[C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4.Br", "cid": 8240, "name": "Compound_8240", "mw": 384.27 }, { "smiles": "CN1[C@H]2CC(C[C@H]1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4", "cid": 8241, "name": "Compound_8241", "mw": 303.36 }, { "smiles": "C1CN=C(N1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=NCCN5.Cl.Cl", "cid": 8244, "name": "Compound_8244", "mw": 555.47 }, { "smiles": "C1CN=C(N1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=NCCN5", "cid": 8245, "name": "Compound_8245", "mw": 482.55 }, { "smiles": "CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[Br-]", "cid": 8246, "name": "Compound_8246", "mw": 303.2 }, { "smiles": "CC(=O)NNC1=CC=CC=C1", "cid": 8247, "name": "Compound_8247", "mw": 150.18 }, { "smiles": "C[NH2+]C(=NC)NCC1=CC=CC=C1.C[NH2+]C(=NC)NCC1=CC=CC=C1.[O-]S(=O)(=O)[O-]", "cid": 8248, "name": "Compound_8248", "mw": 452.58 }, { "smiles": "C1=CC=C(C=C1)CCN=C(N)N=C(N)N", "cid": 8249, "name": "Compound_8249", "mw": 205.26 }, { "smiles": "C1=C[N+](=CC=C1C=NO)COC[N+]2=CC=C(C=C2)C=NO.[Cl-].[Cl-]", "cid": 8250, "name": "Compound_8250", "mw": 359.21 }, { "smiles": "CC(=C)C", "cid": 8255, "name": "Compound_8255", "mw": 56.11 }, { "smiles": "C(=O)C(Br)(Br)Br", "cid": 8256, "name": "Compound_8256", "mw": 280.74 }, { "smiles": "CC(C)(C=C)O", "cid": 8257, "name": "Compound_8257", "mw": 86.13 }, { "smiles": "CC(C)(C#C)O", "cid": 8258, "name": "Compound_8258", "mw": 84.12 }, { "smiles": "C(C(Cl)(Cl)Cl)O", "cid": 8259, "name": "Compound_8259", "mw": 149.4 }, { "smiles": "CC[Si](Cl)(Cl)Cl", "cid": 8260, "name": "Compound_8260", "mw": 163.51 }, { "smiles": "CC(=O)C(C)(C)O", "cid": 8261, "name": "Compound_8261", "mw": 102.13 }, { "smiles": "CCS(=O)(=O)C(C)(C)S(=O)(=O)CC", "cid": 8262, "name": "Compound_8262", "mw": 228.33 }, { "smiles": "C1(C(C(C1(F)F)(F)F)(F)F)(F)F", "cid": 8263, "name": "Compound_8263", "mw": 200.03 }, { "smiles": "CN(C)P(=O)(N(C)C)F", "cid": 8264, "name": "Compound_8264", "mw": 154.12 }, { "smiles": "C12C(C(=O)OC1=O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 8265, "name": "Compound_8265", "mw": 370.83 }, { "smiles": "C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O", "cid": 8266, "name": "Compound_8266", "mw": 388.85 }, { "smiles": "CC1(C2CCC1(C(C2)OC(=O)CSC#N)C)C", "cid": 8267, "name": "Compound_8267", "mw": 253.37 }, { "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "cid": 8268, "name": "Compound_8268", "mw": 370.49 }, { "smiles": "CC(=O)OC1=CC=C(C=C1)C2(C3=CC=CC=C3NC2=O)C4=CC=C(C=C4)OC(=O)C", "cid": 8269, "name": "Compound_8269", "mw": 401.42 }, { "smiles": "CN1CC[C@]23[C@@H]4C(=CC=C2[C@@H]1CC5=C3C(=C(C=C5)OC)O4)OC", "cid": 8270, "name": "Compound_8270", "mw": 311.38 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2", "cid": 8271, "name": "Compound_8271", "mw": 246.27 }, { "smiles": "C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)Br)O)Br)C4=CC(=C(C(=C4)Br)O)Br", "cid": 8272, "name": "Compound_8272", "mw": 669.97 }, { "smiles": "CC1=CC(=CC(=C1O)Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)Br", "cid": 8273, "name": "Compound_8273", "mw": 540.23 }, { "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2", "cid": 8274, "name": "Compound_8274", "mw": 244.25 }, { "smiles": "CCC(C)C1(C(=O)NC(=O)NC1=O)CC=C", "cid": 8275, "name": "Compound_8275", "mw": 224.26 }, { "smiles": "CC[N+](C)(C)CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N.[Br-]", "cid": 8276, "name": "Compound_8276", "mw": 391.35 }, { "smiles": "CCC1(C(=O)N(C(=O)O1)C)C", "cid": 8280, "name": "Compound_8280", "mw": 157.17 }, { "smiles": "CC(=CC(=O)NS(=O)(=O)C1=CC=C(C=C1)N)C", "cid": 8281, "name": "Compound_8281", "mw": 254.31 }, { "smiles": "CCC(CO)(CO)N", "cid": 8282, "name": "Compound_8282", "mw": 119.16 }, { "smiles": "CC(=CCCC1(C2CC3C1(C3C2)C)C)CO", "cid": 8283, "name": "Compound_8283", "mw": 220.36 }, { "smiles": "CCC(CC)(CO)CO", "cid": 8284, "name": "Compound_8284", "mw": 132.2 }, { "smiles": "C(C(CO)(CO)CO)O", "cid": 8285, "name": "Compound_8285", "mw": 136.15 }, { "smiles": "CCCC[P+](CCCC)(CCCC)CC1=C(C=C(C=C1)Cl)Cl.[Cl-]", "cid": 8286, "name": "Compound_8286", "mw": 397.8 }, { "smiles": "CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl.[Cl-].[Cl-]", "cid": 8288, "name": "Compound_8288", "mw": 608.48 }, { "smiles": "C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3", "cid": 8289, "name": "Compound_8289", "mw": 326.29 }, { "smiles": "CCCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2", "cid": 8290, "name": "Compound_8290", "mw": 362.41 }, { "smiles": "COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2", "cid": 8291, "name": "Compound_8291", "mw": 264.22 }, { "smiles": "CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)C", "cid": 8292, "name": "Compound_8292", "mw": 308.36 }, { "smiles": "COP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N", "cid": 8293, "name": "Compound_8293", "mw": 297.29 }, { "smiles": "CC(=CCCC(C)(C=C)OC(=O)C)C", "cid": 8294, "name": "Compound_8294", "mw": 196.29 }, { "smiles": "C(CCl)OP(=O)(OCCCl)OCCCl", "cid": 8295, "name": "Compound_8295", "mw": 285.49 }, { "smiles": "C=CP(=O)(OCCCl)OCCCl", "cid": 8296, "name": "Compound_8296", "mw": 233.03 }, { "smiles": "CCNC(=O)CSP(=S)(OC)OC", "cid": 8297, "name": "Compound_8297", "mw": 243.29 }, { "smiles": "CC1CC(CC(C1)(C)C)O", "cid": 8298, "name": "Compound_8298", "mw": 142.24 }, { "smiles": "CC(=O)CO", "cid": 8299, "name": "Compound_8299", "mw": 74.08 }, { "smiles": "CC(=C)OC", "cid": 8300, "name": "Compound_8300", "mw": 72.11 }, { "smiles": "C(=C(F)F)(F)F", "cid": 8301, "name": "Compound_8301", "mw": 100.01 }, { "smiles": "C(=C(F)F)(C(F)(F)F)F", "cid": 8302, "name": "Compound_8302", "mw": 150.02 }, { "smiles": "C(=O)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 8303, "name": "Compound_8303", "mw": 264.75 }, { "smiles": "CC(C)OP(OC(C)C)OC(C)C", "cid": 8304, "name": "Compound_8304", "mw": 208.24 }, { "smiles": "C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "cid": 8305, "name": "Compound_8305", "mw": 356.06 }, { "smiles": "CC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(C)O)O", "cid": 8306, "name": "Compound_8306", "mw": 344.45 }, { "smiles": "CC[N+](C)(C)C1=CC(=CC=C1)O.[Cl-]", "cid": 8307, "name": "Compound_8307", "mw": 201.7 }, { "smiles": "C1=CC(=CC=C1NC(=O)CCC(=O)O)S(=O)(=O)NC2=NC=CS2.O", "cid": 8308, "name": "Compound_8308", "mw": 373.41 }, { "smiles": "C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CN=C2", "cid": 8309, "name": "Compound_8309", "mw": 250.28 }, { "smiles": "CC1=C(C(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C)Br", "cid": 8310, "name": "Compound_8310", "mw": 357.23 }, { "smiles": "C1=CC(=CC=C1NC(=O)CO)[As](=O)(O)O", "cid": 8312, "name": "Compound_8312", "mw": 275.09 }, { "smiles": "C(C(Cl)(Cl)Cl)(NC(=O)NC(C(Cl)(Cl)Cl)O)O", "cid": 8313, "name": "Compound_8313", "mw": 354.83 }, { "smiles": "CCC(C)C(=O)O", "cid": 8314, "name": "Compound_8314", "mw": 102.13 }, { "smiles": "COC(=O)C(Cl)Cl", "cid": 8315, "name": "Compound_8315", "mw": 142.97 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=C2N)O)S(=O)(=O)O", "cid": 8316, "name": "Compound_8316", "mw": 239.25 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C9=CC=CC=C9C8=O)C2=O", "cid": 8317, "name": "Compound_8317", "mw": 456.5 }, { "smiles": "COC1=C2C(=C(C=C1)NC(=O)C3=CC=CC=C3)C(=O)C4=C(C2=O)C(=CC=C4)Cl", "cid": 8319, "name": "Compound_8319", "mw": 391.81 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)Br)N", "cid": 8320, "name": "Compound_8320", "mw": 318.13 }, { "smiles": "COC1=C2C(=C(C=C1)N)C(=O)C3=CC=CC=C3C2=O", "cid": 8321, "name": "Compound_8321", "mw": 253.26 }, { "smiles": "C1=CC2=C(C(=C1)Cl)C(=O)C3=C(C=CC(=C3C2=O)N)O", "cid": 8322, "name": "Compound_8322", "mw": 273.67 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)N", "cid": 8323, "name": "Compound_8323", "mw": 239.23 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC4=CC=CC5=C4C(=O)C6=C(C5=O)C(=CC=C6)NC7=CC=CC8=C7C(=O)C9=CC=CC=C9C8=O", "cid": 8324, "name": "Compound_8324", "mw": 650.65 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)Cl", "cid": 8325, "name": "Compound_8325", "mw": 361.78 }, { "smiles": "C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)OC2=O", "cid": 8326, "name": "Compound_8326", "mw": 285.9 }, { "smiles": "C1=CC2=C(C(=C1)N)C(=O)C3=C(C2=O)C(=CC=C3)Cl", "cid": 8327, "name": "Compound_8327", "mw": 257.68 }, { "smiles": "C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC=C3)O", "cid": 8328, "name": "Compound_8328", "mw": 240.21 }, { "smiles": "C1=CC2=C(C(=C1)S(=O)(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)S(=O)(=O)O", "cid": 8329, "name": "Compound_8329", "mw": 368.34 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl", "cid": 8330, "name": "Compound_8330", "mw": 260.89 }, { "smiles": "CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]", "cid": 8331, "name": "Compound_8331", "mw": 324.21 }, { "smiles": "CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]", "cid": 8332, "name": "Compound_8332", "mw": 310.18 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)O", "cid": 8333, "name": "Compound_8333", "mw": 212.25 }, { "smiles": "CCCCCCC1=CC(=C2C3=C(CCC(C3)C)C(OC2=C1)(C)C)O", "cid": 8334, "name": "Compound_8334", "mw": 328.5 }, { "smiles": "C1=CC2=C(C=CC(=C2C(=C1)S(=O)(=O)O)N)S(=O)(=O)O", "cid": 8336, "name": "Compound_8336", "mw": 303.32 }, { "smiles": "C1=CC(=C(C=C1N)S(=O)(=O)O)C2=C(C=C(C=C2)N)S(=O)(=O)O", "cid": 8337, "name": "Compound_8337", "mw": 344.37 }, { "smiles": "C1=CC2=C(C=CC(=C2S(=O)(=O)O)N)C(=C1)S(=O)(=O)O", "cid": 8338, "name": "Compound_8338", "mw": 303.32 }, { "smiles": "COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[OH-]", "cid": 8340, "name": "Compound_8340", "mw": 353.37 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N", "cid": 8341, "name": "Compound_8341", "mw": 223.23 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)Cl", "cid": 8342, "name": "Compound_8342", "mw": 227.05 }, { "smiles": "CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC", "cid": 8343, "name": "Compound_8343", "mw": 390.56 }, { "smiles": "COCCOC(=O)C1=CC=CC=C1C(=O)OCCOC", "cid": 8344, "name": "Compound_8344", "mw": 282.29 }, { "smiles": "CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC", "cid": 8345, "name": "Compound_8345", "mw": 366.45 }, { "smiles": "CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC", "cid": 8346, "name": "Compound_8346", "mw": 390.56 }, { "smiles": "CC1CC(C=C(C2C1CC(=C(C)C)C2)C)OC(=O)C", "cid": 8347, "name": "Compound_8347", "mw": 262.39 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=CC=C2O", "cid": 8348, "name": "Compound_8348", "mw": 198.22 }, { "smiles": "C1=C2C=C(C(=CC2=C(C=C1S(=O)(=O)O)S(=O)(=O)O)N)S(=O)(=O)O", "cid": 8349, "name": "Compound_8349", "mw": 383.38 }, { "smiles": "C=CC1CN2CCC1CC2[C@H](C3=CC=NC4=CC=CC=C34)O", "cid": 8350, "name": "Compound_8350", "mw": 294.4 }, { "smiles": "CC1(C(=C)N(C2=CC=CC=C21)C)C", "cid": 8351, "name": "Compound_8351", "mw": 173.26 }, { "smiles": "C1=CC=C2C(=C1)C(=C(C=N2)O)C(=O)O", "cid": 8352, "name": "Compound_8352", "mw": 189.17 }, { "smiles": "CCOC1=CC(=C2C=CC(=CC2=C1)S(=O)(=O)O)N", "cid": 8353, "name": "Compound_8353", "mw": 267.31 }, { "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CO", "cid": 8354, "name": "Compound_8354", "mw": 177.16 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2CN", "cid": 8355, "name": "Compound_8355", "mw": 157.22 }, { "smiles": "C1=CC2=C(C=C(C=C2C=C1N)S(=O)(=O)O)S(=O)(=O)O", "cid": 8356, "name": "Compound_8356", "mw": 303.32 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)O", "cid": 8357, "name": "Compound_8357", "mw": 212.2 }, { "smiles": "C1=CC2=C(C=C(C=C2)O)C(=C1)N", "cid": 8358, "name": "Compound_8358", "mw": 159.19 }, { "smiles": "C1=CC=C2C(=C1)C(=O)OC(=O)N2", "cid": 8359, "name": "Compound_8359", "mw": 163.13 }, { "smiles": "CC1(C(=O)N(C(=O)N1Cl)Cl)C", "cid": 8360, "name": "Compound_8360", "mw": 197.02 }, { "smiles": "C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O", "cid": 8361, "name": "Compound_8361", "mw": 214.22 }, { "smiles": "CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O", "cid": 8362, "name": "Compound_8362", "mw": 262.35 }, { "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "cid": 8363, "name": "Compound_8363", "mw": 228.25 }, { "smiles": "CCCCC(CC)COC(=O)C1=CC=CC=C1O", "cid": 8364, "name": "Compound_8364", "mw": 250.34 }, { "smiles": "CCOC(=O)C1=CC=CC=C1O", "cid": 8365, "name": "Compound_8365", "mw": 166.18 }, { "smiles": "CCC(CC1=CNC2=CC=CC=C21)N.CC(=O)O", "cid": 8366, "name": "Compound_8366", "mw": 248.33 }, { "smiles": "CCC(CC1=CNC2=CC=CC=C21)N", "cid": 8367, "name": "Compound_8367", "mw": 188.27 }, { "smiles": "CC1=C(C=CC=C1Cl)Cl", "cid": 8368, "name": "Compound_8368", "mw": 161.03 }, { "smiles": "CC1=C(C(=O)C=CO1)O", "cid": 8369, "name": "Compound_8369", "mw": 126.11 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl", "cid": 8370, "name": "Compound_8370", "mw": 284.78 }, { "smiles": "C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl", "cid": 8371, "name": "Compound_8371", "mw": 245.88 }, { "smiles": "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C", "cid": 8372, "name": "Compound_8372", "mw": 424.67 }, { "smiles": "CC1=CC=CC=C1C(=O)O", "cid": 8373, "name": "Compound_8373", "mw": 136.15 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)Cl", "cid": 8374, "name": "Compound_8374", "mw": 156.57 }, { "smiles": "CC(=O)C1=CC=CC=C1O", "cid": 8375, "name": "Compound_8375", "mw": 136.15 }, { "smiles": "CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 8376, "name": "Compound_8376", "mw": 227.13 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C(=O)O", "cid": 8377, "name": "Compound_8377", "mw": 246.56 }, { "smiles": "C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N", "cid": 8378, "name": "Compound_8378", "mw": 614.65 }, { "smiles": "CCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCCCC", "cid": 8379, "name": "Compound_8379", "mw": 530.83 }, { "smiles": "CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC", "cid": 8380, "name": "Compound_8380", "mw": 418.62 }, { "smiles": "CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C2=CC=CC=C2", "cid": 8381, "name": "Compound_8381", "mw": 340.34 }, { "smiles": "COC1=CC(=C(C=C1[N+](=O)[O-])Cl)OC", "cid": 8383, "name": "Compound_8383", "mw": 217.61 }, { "smiles": "COC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 8385, "name": "Compound_8385", "mw": 198.13 }, { "smiles": "C1=CC2=C(C=C(C=C2)S(=O)(=O)O)C(=C1)N", "cid": 8386, "name": "Compound_8386", "mw": 223.25 }, { "smiles": "CCCCOC1=C(C=CC(=C1)N)C(=O)OCCN(CC)CC", "cid": 8387, "name": "Compound_8387", "mw": 308.42 }, { "smiles": "C1=CC(=C(C=C1I)C(=O)O)O", "cid": 8388, "name": "Compound_8388", "mw": 264.02 }, { "smiles": "CC1=C(C=C(C=C1)O)N(C)C", "cid": 8389, "name": "Compound_8389", "mw": 151.21 }, { "smiles": "CC1=C(C=C(C=C1)N)[N+](=O)[O-]", "cid": 8390, "name": "Compound_8390", "mw": 152.15 }, { "smiles": "CC1=CC(=C(C=C1)O)[N+](=O)[O-]", "cid": 8391, "name": "Compound_8391", "mw": 153.14 }, { "smiles": "CC1=NN(C(=C1)OC(=O)N(C)C)C(C)C", "cid": 8393, "name": "Compound_8393", "mw": 211.26 }, { "smiles": "C1=CC=C2C(=C1)C=NNC2=O", "cid": 8394, "name": "Compound_8394", "mw": 146.15 }, { "smiles": "CCOC(=O)COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3", "cid": 8395, "name": "Compound_8395", "mw": 324.33 }, { "smiles": "C1CCC(CC1)C2=CC=CC=C2O", "cid": 8396, "name": "Compound_8396", "mw": 176.26 }, { "smiles": "CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C)O", "cid": 8398, "name": "Compound_8398", "mw": 340.51 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O", "cid": 8400, "name": "Compound_8400", "mw": 212.25 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)O", "cid": 8401, "name": "Compound_8401", "mw": 218.68 }, { "smiles": "C1=CC(=CC=C1N)S(=O)C2=CC=C(C=C2)N", "cid": 8402, "name": "Compound_8402", "mw": 232.31 }, { "smiles": "C1CCC(CC1)C(=O)C2CCCCC2", "cid": 8403, "name": "Compound_8403", "mw": 194.32 }, { "smiles": "C1CCC2=CC=CC=C2C1", "cid": 8404, "name": "Compound_8404", "mw": 132.21 }, { "smiles": "C1=CC=C2C=NC=CC2=C1", "cid": 8405, "name": "Compound_8405", "mw": 129.16 }, { "smiles": "C1=CC=C(C(=C1)C=O)C(=O)O", "cid": 8406, "name": "Compound_8406", "mw": 150.13 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=CC=C2[N+](=O)[O-]", "cid": 8407, "name": "Compound_8407", "mw": 214.22 }, { "smiles": "C1=CC2=C(C=CC(=C2)S(=O)(=O)O)C(=C1)N", "cid": 8408, "name": "Compound_8408", "mw": 223.25 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)SSC2=CC=CC=C2C(=O)O", "cid": 8409, "name": "Compound_8409", "mw": 306.36 }, { "smiles": "CCCCCCC1=CC(=O)CC(C1)C2=CC3=C(C=C2)OCO3", "cid": 8410, "name": "Compound_8410", "mw": 300.4 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N", "cid": 8411, "name": "Compound_8411", "mw": 244.29 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=N2)C3=NC4=CC=CC=C4C=C3", "cid": 8412, "name": "Compound_8412", "mw": 256.31 }, { "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N", "cid": 8413, "name": "Compound_8413", "mw": 212.3 }, { "smiles": "CC(=O)NC1=C(C=CC(=C1)[As]2SCC(S2)CO)O", "cid": 8414, "name": "Compound_8414", "mw": 347.29 }, { "smiles": "C1=CC(=CC=C1NC(=O)N)[As](SCC(=O)O)SCC(=O)O", "cid": 8415, "name": "Compound_8415", "mw": 392.29 }, { "smiles": "C1=CC=C(C=C1)N(CCO)CCO", "cid": 8416, "name": "Compound_8416", "mw": 181.23 }, { "smiles": "COC1=C(C=C2C(=C1)C=CC(=O)O2)OC", "cid": 8417, "name": "Compound_8417", "mw": 206.2 }, { "smiles": "C1=CC=C2C=C3C=CC=CC3=CC2=C1", "cid": 8418, "name": "Compound_8418", "mw": 178.23 }, { "smiles": "COC1=C(C=C(C=C1)C=O)OC", "cid": 8419, "name": "Compound_8419", "mw": 166.18 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O", "cid": 8420, "name": "Compound_8420", "mw": 208.24 }, { "smiles": "COC1=C(C=C(C=C1)CCN)OC", "cid": 8421, "name": "Compound_8421", "mw": 181.23 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)OCC(=O)O", "cid": 8422, "name": "Compound_8422", "mw": 202.21 }, { "smiles": "CC(CC1=CC(=C(C=C1)OC)OC)N", "cid": 8423, "name": "Compound_8423", "mw": 195.26 }, { "smiles": "CN1C2CCC1CC(C2)O", "cid": 8424, "name": "Compound_8424", "mw": 141.21 }, { "smiles": "C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O", "cid": 8425, "name": "Compound_8425", "mw": 218.68 }, { "smiles": "COC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2)N", "cid": 8426, "name": "Compound_8426", "mw": 242.28 }, { "smiles": "CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl", "cid": 8427, "name": "Compound_8427", "mw": 235.07 }, { "smiles": "CCNC1=C(C=CC(=C1)O)C", "cid": 8428, "name": "Compound_8428", "mw": 151.21 }, { "smiles": "CCCCCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 8429, "name": "Compound_8429", "mw": 325.62 }, { "smiles": "CCCCCCCCCCCC(=O)N(CCO)CCO", "cid": 8430, "name": "Compound_8430", "mw": 287.44 }, { "smiles": "CCOC(=O)N1CCNCC1", "cid": 8431, "name": "Compound_8431", "mw": 158.2 }, { "smiles": "CCC(=O)OC(C)C1=CC=CC=C1", "cid": 8432, "name": "Compound_8432", "mw": 178.23 }, { "smiles": "C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2", "cid": 8433, "name": "Compound_8433", "mw": 224.26 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)O", "cid": 8434, "name": "Compound_8434", "mw": 166.18 }, { "smiles": "CCN(CC)CCSC(=O)C1=CC=C(C=C1)N", "cid": 8435, "name": "Compound_8435", "mw": 252.38 }, { "smiles": "C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2", "cid": 8437, "name": "Compound_8437", "mw": 314.34 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)C=O", "cid": 8438, "name": "Compound_8438", "mw": 150.13 }, { "smiles": "CC=CC1=CC2=C(C=C1)OCO2", "cid": 8439, "name": "Compound_8439", "mw": 162.19 }, { "smiles": "CNC(=O)OC1=CC2=C(C=C1)OCO2", "cid": 8440, "name": "Compound_8440", "mw": 195.17 }, { "smiles": "COC(=O)C1=CC=C(C=C1)C(=O)OC", "cid": 8441, "name": "Compound_8441", "mw": 194.19 }, { "smiles": "CCCCCCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2", "cid": 8442, "name": "Compound_8442", "mw": 324.49 }, { "smiles": "CC1=CC=CC=C1NC(=O)C", "cid": 8443, "name": "Compound_8443", "mw": 149.19 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)OCCO", "cid": 8444, "name": "Compound_8444", "mw": 207.06 }, { "smiles": "CC1=CC(=C(C=C1)OC)N", "cid": 8445, "name": "Compound_8445", "mw": 137.18 }, { "smiles": "CC1=NC2=CC=CC=C2S1", "cid": 8446, "name": "Compound_8446", "mw": 149.22 }, { "smiles": "C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3", "cid": 8447, "name": "Compound_8447", "mw": 332.5 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)O", "cid": 8449, "name": "Compound_8449", "mw": 163.0 }, { "smiles": "C1CCC(=O)C1", "cid": 8452, "name": "Compound_8452", "mw": 84.12 }, { "smiles": "C1CNC(=O)N1", "cid": 8453, "name": "Compound_8453", "mw": 86.09 }, { "smiles": "CN1CCCC1", "cid": 8454, "name": "Compound_8454", "mw": 85.15 }, { "smiles": "CCC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)CC", "cid": 8455, "name": "Compound_8455", "mw": 234.38 }, { "smiles": "CC(C)(C)C1=C(C=CC(=C1)OC)O", "cid": 8456, "name": "Compound_8456", "mw": 180.25 }, { "smiles": "CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)Cl", "cid": 8457, "name": "Compound_8457", "mw": 235.65 }, { "smiles": "CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O", "cid": 8458, "name": "Compound_8458", "mw": 217.2 }, { "smiles": "CC(C)N(CCN)C(C)C", "cid": 8459, "name": "Compound_8459", "mw": 144.26 }, { "smiles": "CC1=C(C(=CC=C1)C)OP(=O)(OC2=C(C=CC=C2C)C)OC3=C(C=CC=C3C)C", "cid": 8460, "name": "Compound_8460", "mw": 410.45 }, { "smiles": "CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 8461, "name": "Compound_8461", "mw": 182.13 }, { "smiles": "C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])Cl", "cid": 8462, "name": "Compound_8462", "mw": 225.55 }, { "smiles": "CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)CC=CC=C", "cid": 8464, "name": "Compound_8464", "mw": 328.45 }, { "smiles": "CC(C)NCC(=O)C1=CC(=C(C=C1)O)O", "cid": 8465, "name": "Compound_8465", "mw": 209.25 }, { "smiles": "CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C(=O)OC)CC=CC=C", "cid": 8466, "name": "Compound_8466", "mw": 372.46 }, { "smiles": "CCOC1=C(C=CC(=C1)C=O)O", "cid": 8467, "name": "Compound_8467", "mw": 166.18 }, { "smiles": "COC1=C(C=CC(=C1)C(=O)O)O", "cid": 8468, "name": "Compound_8468", "mw": 168.15 }, { "smiles": "CCOC(=O)C1C(O1)C2=CC=CC=C2", "cid": 8469, "name": "Compound_8469", "mw": 192.21 }, { "smiles": "B(OC)(OC)OC", "cid": 8470, "name": "Compound_8470", "mw": 103.91 }, { "smiles": "CCN(CC)CC", "cid": 8471, "name": "Compound_8471", "mw": 101.19 }, { "smiles": "COP(OC)OC", "cid": 8472, "name": "Compound_8472", "mw": 124.08 }, { "smiles": "C1C2C=CC1C=C2", "cid": 8473, "name": "Compound_8473", "mw": 92.14 }, { "smiles": "C1=CC(=CC(=C1)S(=O)(=O)O)N", "cid": 8474, "name": "Compound_8474", "mw": 173.19 }, { "smiles": "C1=CC(=C(C=C1C(F)(F)F)N)Cl", "cid": 8475, "name": "Compound_8475", "mw": 195.57 }, { "smiles": "C1=CC(=CC(=C1)S(=O)(=O)Cl)[N+](=O)[O-]", "cid": 8476, "name": "Compound_8476", "mw": 221.62 }, { "smiles": "C1=CC(=CC(=C1)S(=O)(=O)O)C(=O)O", "cid": 8477, "name": "Compound_8477", "mw": 202.19 }, { "smiles": "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]", "cid": 8478, "name": "Compound_8478", "mw": 448.09 }, { "smiles": "C1=CC(=CC=C1N)S(=O)(=O)O", "cid": 8479, "name": "Compound_8479", "mw": 173.19 }, { "smiles": "C1=CC(=CC=C1NC(=O)N)[As](=O)(O)O", "cid": 8480, "name": "Compound_8480", "mw": 260.08 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)Cl", "cid": 8481, "name": "Compound_8481", "mw": 233.68 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N", "cid": 8482, "name": "Compound_8482", "mw": 214.25 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)O", "cid": 8483, "name": "Compound_8483", "mw": 215.23 }, { "smiles": "C1=CC(=CC=C1OC2=CC=C(C=C2)S(=O)(=O)Cl)S(=O)(=O)Cl", "cid": 8484, "name": "Compound_8484", "mw": 367.23 }, { "smiles": "CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O", "cid": 8485, "name": "Compound_8485", "mw": 326.5 }, { "smiles": "C1=C(SC(=N1)N)[N+](=O)[O-]", "cid": 8486, "name": "Compound_8486", "mw": 145.14 }, { "smiles": "CC(=O)C1=CC(=CC=C1)O", "cid": 8487, "name": "Compound_8487", "mw": 136.15 }, { "smiles": "CC1=CC(=CC=C1)N(C)C", "cid": 8488, "name": "Compound_8488", "mw": 135.21 }, { "smiles": "C1=CC(=CC(=C1)Cl)[N+](=O)[O-]", "cid": 8489, "name": "Compound_8489", "mw": 157.56 }, { "smiles": "C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 8490, "name": "Compound_8490", "mw": 222.12 }, { "smiles": "CC1=C(C=C(C=C1)[N+](=O)[O-])Cl", "cid": 8491, "name": "Compound_8491", "mw": 171.58 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])Cl)N", "cid": 8492, "name": "Compound_8492", "mw": 172.57 }, { "smiles": "CC(=O)C1=CC(=CC=C1)[N+](=O)[O-]", "cid": 8494, "name": "Compound_8494", "mw": 165.15 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)Cl", "cid": 8495, "name": "Compound_8495", "mw": 185.57 }, { "smiles": "C1=CC(=CC(=C1)C(=O)O)C(=O)O", "cid": 8496, "name": "Compound_8496", "mw": 166.13 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O", "cid": 8497, "name": "Compound_8497", "mw": 167.12 }, { "smiles": "CC(C)N(CCO)CCO", "cid": 8498, "name": "Compound_8498", "mw": 147.22 }, { "smiles": "COC1=CC=C(C=C1)C(=O)OC", "cid": 8499, "name": "Compound_8499", "mw": 166.18 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C", "cid": 8500, "name": "Compound_8500", "mw": 134.18 }, { "smiles": "C1=CC(=CC=C1C(=O)Cl)Cl", "cid": 8501, "name": "Compound_8501", "mw": 175.01 }, { "smiles": "C1=CC(=CC=C1C(=O)Cl)[N+](=O)[O-]", "cid": 8502, "name": "Compound_8502", "mw": 185.57 }, { "smiles": "CNCC(OC)OC", "cid": 8503, "name": "Compound_8503", "mw": 119.16 }, { "smiles": "C[N+](C)(C)CC1=CC=CC=C1.C[O-]", "cid": 8504, "name": "Compound_8504", "mw": 181.28 }, { "smiles": "C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C=C4OC5=C(C(=C(C=C35)Br)[O-])[Hg])[O-])Br.O.[Na+].[Na+]", "cid": 8505, "name": "Compound_8505", "mw": 751.66 }, { "smiles": "C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C=C4OC5=C(C(=C(C=C35)Br)O)[Hg])O)Br", "cid": 8506, "name": "Compound_8506", "mw": 689.69 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]", "cid": 8507, "name": "Compound_8507", "mw": 566.68 }, { "smiles": "CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)Cl", "cid": 8509, "name": "Compound_8509", "mw": 256.69 }, { "smiles": "C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)C3=C(C2=O)C(=CC=C3)Cl", "cid": 8510, "name": "Compound_8510", "mw": 287.66 }, { "smiles": "C1=CC2=C(C(=C1)N)C(=O)C3=C(C2=O)C=CC=C3N", "cid": 8511, "name": "Compound_8511", "mw": 238.25 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O", "cid": 8512, "name": "Compound_8512", "mw": 224.21 }, { "smiles": "C1=CC2=C(C(=C1)N)C(=O)C3=C(C2=O)C(=CC=C3)N", "cid": 8513, "name": "Compound_8513", "mw": 238.25 }, { "smiles": "CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C4=CC(=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)NC6=C(C=CC(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]", "cid": 8514, "name": "Compound_8514", "mw": 1429.19 }, { "smiles": "C1=CC=C2C(=C1)C3=NNC4=CC=CC(=C43)C2=O", "cid": 8515, "name": "Compound_8515", "mw": 220.23 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])C(=O)O)[N+](=O)[O-])[N+](=O)[O-]", "cid": 8518, "name": "Compound_8518", "mw": 257.11 }, { "smiles": "C1CC2C(C(C1O2)C(=O)[O-])C(=O)[O-].[Na+].[Na+]", "cid": 8519, "name": "Compound_8519", "mw": 230.13 }, { "smiles": "CCN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.Cl", "cid": 8520, "name": "Compound_8520", "mw": 359.9 }, { "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C3=C2C(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]", "cid": 8521, "name": "Compound_8521", "mw": 315.2 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)I", "cid": 8522, "name": "Compound_8522", "mw": 314.13 }, { "smiles": "CCC(=O)N(C1=CC=CC=C1)C(C)CN2CCCCC2", "cid": 8523, "name": "Compound_8523", "mw": 274.41 }, { "smiles": "CN1C2C(=NC=N2)C(=O)N(C1=O)C", "cid": 8525, "name": "Compound_8525", "mw": 180.17 }, { "smiles": "COC(CNC(=O)NC(=O)CCC(=O)O)C[Hg]", "cid": 8527, "name": "Compound_8527", "mw": 431.82 }, { "smiles": "CC=C1C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C", "cid": 8528, "name": "Compound_8528", "mw": 335.4 }, { "smiles": "C1=CC=C2C(=O)C=CC(=O)C2=C1", "cid": 8530, "name": "Compound_8530", "mw": 158.16 }, { "smiles": "CC1=C(C2=C(C=C1)N=C(S2)C3=CC(=CC=C3)N)S(=O)(=O)O", "cid": 8531, "name": "Compound_8531", "mw": 320.4 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=CC(=C4C(=C3C2=O)NC5=C(C=C6C(=C5N4)C(=O)C7=CC=CC=C7C6=O)Cl)Cl", "cid": 8532, "name": "Compound_8532", "mw": 511.32 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O", "cid": 8534, "name": "Compound_8534", "mw": 320.28 }, { "smiles": "CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)O", "cid": 8536, "name": "Compound_8536", "mw": 254.26 }, { "smiles": "C1CCC(CC1)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])[O-].[Na+]", "cid": 8539, "name": "Compound_8539", "mw": 288.24 }, { "smiles": "C1CCC(CC1)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O", "cid": 8540, "name": "Compound_8540", "mw": 266.25 }, { "smiles": "CCC(C1=CC=C(C=C1)OC)C(CC)C2=CC=C(C=C2)OC", "cid": 8541, "name": "Compound_8541", "mw": 298.43 }, { "smiles": "CCC(=C(CC)C1=CC=C(C=C1)OC(=O)CC)C2=CC=C(C=C2)OC(=O)CC", "cid": 8542, "name": "Compound_8542", "mw": 380.48 }, { "smiles": "C1CC2CCC3=[N+](C2C1)CCC4=C3C=CC(=C4)O.[Br-]", "cid": 8543, "name": "Compound_8543", "mw": 322.25 }, { "smiles": "CC(=O)OC(=C(C(=O)OC)OC(=O)C)C(=O)OC", "cid": 8545, "name": "Compound_8545", "mw": 260.2 }, { "smiles": "C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O", "cid": 8546, "name": "Compound_8546", "mw": 388.38 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1)C(C3CC4(CCN3CC4)C=C)O.Cl", "cid": 8547, "name": "Compound_8547", "mw": 360.89 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1)C(C3CC4(CCN3CC4)C=C)O", "cid": 8548, "name": "Compound_8548", "mw": 324.42 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3CC4CCN3C[C@@H]4C=C)O", "cid": 8549, "name": "Compound_8549", "mw": 324.42 }, { "smiles": "CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC", "cid": 8550, "name": "Compound_8550", "mw": 578.66 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)S(=O)(=O)O", "cid": 8552, "name": "Compound_8552", "mw": 288.28 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)Cl", "cid": 8553, "name": "Compound_8553", "mw": 242.66 }, { "smiles": "COC(=O)C1=CC=CC=C1C(=O)OC", "cid": 8554, "name": "Compound_8554", "mw": 194.19 }, { "smiles": "CC1=C(C2=CC=CC=C2C(=C1)OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]", "cid": 8555, "name": "Compound_8555", "mw": 422.09 }, { "smiles": "CC1=C(C2=CC=CC=C2C(=C1)OP(=O)(O)O)OP(=O)(O)O", "cid": 8556, "name": "Compound_8556", "mw": 334.16 }, { "smiles": "C1=CC2=C(C=C1N)C(=O)C3=C(C2=O)C=C(C=C3)N", "cid": 8557, "name": "Compound_8557", "mw": 238.25 }, { "smiles": "CCCCCCC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)CCCCCC", "cid": 8558, "name": "Compound_8558", "mw": 390.56 }, { "smiles": "CCCOC(=O)C1=CC=CC=C1C(=O)OCCC", "cid": 8559, "name": "Compound_8559", "mw": 250.29 }, { "smiles": "C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C", "cid": 8560, "name": "Compound_8560", "mw": 246.26 }, { "smiles": "CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC", "cid": 8561, "name": "Compound_8561", "mw": 306.4 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C3=CC=CC=C32)N", "cid": 8562, "name": "Compound_8562", "mw": 247.3 }, { "smiles": "C1=CC2=C(C=C(C=C2S(=O)(=O)O)N)C(=C1)S(=O)(=O)O", "cid": 8563, "name": "Compound_8563", "mw": 303.32 }, { "smiles": "CN(C)CCC1=CC2=C(C(=C1CC(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2", "cid": 8564, "name": "Compound_8564", "mw": 445.47 }, { "smiles": "CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1C(C(CO)O)O)(C(=O)O)O)O", "cid": 8565, "name": "Compound_8565", "mw": 309.27 }, { "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O", "cid": 8566, "name": "Compound_8566", "mw": 809.13 }, { "smiles": "CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O", "cid": 8567, "name": "Compound_8567", "mw": 195.22 }, { "smiles": "COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O", "cid": 8569, "name": "Compound_8569", "mw": 244.25 }, { "smiles": "COC1=CC(=C(C=C1)C(=O)C2=C(C=C(C=C2)OC)O)O", "cid": 8570, "name": "Compound_8570", "mw": 274.27 }, { "smiles": "C1=CC(=C(C=C1O)O)C(=O)C2=C(C=C(C=C2)O)O", "cid": 8571, "name": "Compound_8571", "mw": 246.22 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)O)O", "cid": 8572, "name": "Compound_8572", "mw": 214.22 }, { "smiles": "CCC(C)(C#C)OC(=O)C1=CC=CC=C1C(=O)O", "cid": 8573, "name": "Compound_8573", "mw": 246.26 }, { "smiles": "CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2C(=O)O", "cid": 8574, "name": "Compound_8574", "mw": 362.36 }, { "smiles": "CCCCOC(=O)C1=CC=CC=C1C(=O)O", "cid": 8575, "name": "Compound_8575", "mw": 222.24 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 8576, "name": "Compound_8576", "mw": 439.21 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].[NH4+]", "cid": 8577, "name": "Compound_8577", "mw": 246.13 }, { "smiles": "CC1=CC=CC=C1N=NC2=C(C=CC3=CC=CC=C32)N", "cid": 8578, "name": "Compound_8578", "mw": 261.33 }, { "smiles": "CCCCNC(=O)C1=CC=CC(=C1O)C2=CC=CC=C2", "cid": 8579, "name": "Compound_8579", "mw": 269.34 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=O)O", "cid": 8580, "name": "Compound_8580", "mw": 173.17 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C5=C(C=C4)C6=CC(=C7C(=C6N5)C(=O)C8=CC=CC=C8C7=O)NC(=O)C9=CC=CC=C9", "cid": 8581, "name": "Compound_8581", "mw": 665.66 }, { "smiles": "CN1[C@@H]2CC[C@@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4.CS(=O)(=O)O", "cid": 8584, "name": "Compound_8584", "mw": 403.54 }, { "smiles": "CCN(CC)C(C)C=C(C1=CC=CS1)C2=CC=CS2.Cl", "cid": 8585, "name": "Compound_8585", "mw": 327.95 }, { "smiles": "CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31", "cid": 8588, "name": "Compound_8588", "mw": 210.28 }, { "smiles": "CCC(C1=CC=CC=C1)C2=NOC(=N2)CCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 8589, "name": "Compound_8589", "mw": 479.53 }, { "smiles": "CCC(C1=CC=CC=C1)C2=NOC(=N2)CCN(CC)CC", "cid": 8590, "name": "Compound_8590", "mw": 287.41 }, { "smiles": "CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].[Mg+2]", "cid": 8591, "name": "Compound_8591", "mw": 382.61 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)N=O", "cid": 8592, "name": "Compound_8592", "mw": 173.17 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O", "cid": 8593, "name": "Compound_8593", "mw": 249.27 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=CC=C3C(=O)O", "cid": 8594, "name": "Compound_8594", "mw": 291.31 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2CC#N", "cid": 8596, "name": "Compound_8596", "mw": 167.21 }, { "smiles": "CC(=O)OC1=C(C(=O)OC1=O)OC(=O)C", "cid": 8597, "name": "Compound_8597", "mw": 214.13 }, { "smiles": "C(C(=O)OC1=C(C(=O)OC1=O)OC(=O)CCl)Cl", "cid": 8598, "name": "Compound_8598", "mw": 283.02 }, { "smiles": "C1=CC=C(C=C1)CC(=O)OC2=C(C(=O)OC2=O)OC(=O)CC3=CC=CC=C3", "cid": 8599, "name": "Compound_8599", "mw": 366.33 }, { "smiles": "CCCC(=O)OC1=C(C(=O)OC1=O)OC(=O)CCC", "cid": 8600, "name": "Compound_8600", "mw": 270.24 }, { "smiles": "C1=CC=C2C(=C1)C=C(C=C2O)O", "cid": 8601, "name": "Compound_8601", "mw": 160.17 }, { "smiles": "C1=CC=C2C(=C1)C(=O)NC(O2)CCCl", "cid": 8602, "name": "Compound_8602", "mw": 211.65 }, { "smiles": "C[C@H](C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)OC3=CC=CC=C3", "cid": 8604, "name": "Compound_8604", "mw": 364.42 }, { "smiles": "C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl", "cid": 8606, "name": "Compound_8606", "mw": 300.59 }, { "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl", "cid": 8607, "name": "Compound_8607", "mw": 296.56 }, { "smiles": "C1=CC=C(C=C1)OC(=O)C2=C(C=C(C=C2)N)O", "cid": 8609, "name": "Compound_8609", "mw": 229.23 }, { "smiles": "CCC(C(=O)OCC)C(=O)OCC", "cid": 8610, "name": "Compound_8610", "mw": 188.22 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl", "cid": 8612, "name": "Compound_8612", "mw": 270.76 }, { "smiles": "C1=CC=C(C(=C1)C(=O)NCC(=O)O)I", "cid": 8614, "name": "Compound_8614", "mw": 305.07 }, { "smiles": "C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2N", "cid": 8615, "name": "Compound_8615", "mw": 241.29 }, { "smiles": "CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC", "cid": 8616, "name": "Compound_8616", "mw": 258.27 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O", "cid": 8617, "name": "Compound_8617", "mw": 203.24 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)S", "cid": 8620, "name": "Compound_8620", "mw": 282.41 }, { "smiles": "CC1=CC(=C(C(=C1Cl)C)Cl)O", "cid": 8621, "name": "Compound_8621", "mw": 191.06 }, { "smiles": "CC1=C(C(=C(C=C1)[N+](=O)[O-])[Hg])O", "cid": 8622, "name": "Compound_8622", "mw": 352.72 }, { "smiles": "CC1=CC=CC=C1S(=O)(=O)Cl", "cid": 8623, "name": "Compound_8623", "mw": 190.65 }, { "smiles": "CC(=O)NC1=C(C=C2C=C(C(=C(C2=C1)O)N=NC3=CC=C(C=C3)S(=O)(=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", "cid": 8624, "name": "Compound_8624", "mw": 588.51 }, { "smiles": "CC(=O)NC1=C(C=C2C=C(C(=C(C2=C1)O)N=NC3=CC=C(C=C3)S(=O)(=O)N)S(=O)(=O)O)S(=O)(=O)O", "cid": 8625, "name": "Compound_8625", "mw": 544.55 }, { "smiles": "C1=CC=C(C=C1)C(CC(NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NC(CC(C4=CC=CC=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", "cid": 8626, "name": "Compound_8626", "mw": 892.85 }, { "smiles": "C1=CC=C(C=C1)C(CC(NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NC(CC(C4=CC=CC=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O", "cid": 8627, "name": "Compound_8627", "mw": 804.92 }, { "smiles": "C1=CC(=C(C=C1Cl)S(=O)(=O)O)N", "cid": 8628, "name": "Compound_8628", "mw": 207.64 }, { "smiles": "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O", "cid": 8629, "name": "Compound_8629", "mw": 566.3 }, { "smiles": "C1=C(C=C(C(=C1C(=O)O)Cl)N)Cl", "cid": 8630, "name": "Compound_8630", "mw": 206.03 }, { "smiles": "C1=C(C=C(C(=C1C(=O)O)O)I)I", "cid": 8631, "name": "Compound_8631", "mw": 389.91 }, { "smiles": "C1=CC=C(C=C1)C(=O)OC2=C(C(=O)OC2=O)OC(=O)C3=CC=CC=C3", "cid": 8632, "name": "Compound_8632", "mw": 338.27 }, { "smiles": "CC1CCC(C(C1)OC(=O)C2=CC=CC=C2N)C(C)C", "cid": 8633, "name": "Compound_8633", "mw": 275.39 }, { "smiles": "COC(=O)C1=CC=CC=C1N", "cid": 8635, "name": "Compound_8635", "mw": 151.16 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C(Cl)Cl", "cid": 8637, "name": "Compound_8637", "mw": 229.92 }, { "smiles": "COC1=CC=CC=C1N.Cl", "cid": 8638, "name": "Compound_8638", "mw": 159.62 }, { "smiles": "C1=CC2=C(C(=C1)O)[NH+]=CC=C2.C1=CC2=C(C(=C1)O)[NH+]=CC=C2.[O-]S(=O)(=O)[O-]", "cid": 8639, "name": "Compound_8639", "mw": 388.4 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2N", "cid": 8640, "name": "Compound_8640", "mw": 143.19 }, { "smiles": "C1=CC(=O)N(C=C1)C2=CC=CC(=C2)N", "cid": 8641, "name": "Compound_8641", "mw": 186.21 }, { "smiles": "C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O", "cid": 8642, "name": "Compound_8642", "mw": 326.17 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N.Cl", "cid": 8643, "name": "Compound_8643", "mw": 230.7 }, { "smiles": "CCN(CC)CC(C)(C)COC(=O)C(CO)C1=CC=CC=C1.OP(=O)(O)O", "cid": 8644, "name": "Compound_8644", "mw": 405.43 }, { "smiles": "CCN(CC)CC(C)(C)COC(=O)C(CO)C1=CC=CC=C1", "cid": 8645, "name": "Compound_8645", "mw": 307.43 }, { "smiles": "CC(C(C1=CC=CC=C1)O)NC.Cl", "cid": 8648, "name": "Compound_8648", "mw": 201.7 }, { "smiles": "C[C@@H](C(C1=CC=CC=C1)O)NC", "cid": 8650, "name": "Compound_8650", "mw": 165.24 }, { "smiles": "C1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2", "cid": 8651, "name": "Compound_8651", "mw": 210.23 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2", "cid": 8652, "name": "Compound_8652", "mw": 196.25 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl", "cid": 8653, "name": "Compound_8653", "mw": 216.67 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)[O-])O.C1=CC=C(C=C1)C(C(=O)[O-])O.[Ca+2]", "cid": 8654, "name": "Compound_8654", "mw": 342.36 }, { "smiles": "COC1=CC(=CC(=C1O)OC)C=O", "cid": 8655, "name": "Compound_8655", "mw": 182.17 }, { "smiles": "CC1=C(C(=CC=C1)NC(=O)C)C", "cid": 8656, "name": "Compound_8656", "mw": 163.22 }, { "smiles": "CCC1=CC=CC=C1CC", "cid": 8657, "name": "Compound_8657", "mw": 134.22 }, { "smiles": "COC1=CC=CC=C1C=O", "cid": 8658, "name": "Compound_8658", "mw": 136.15 }, { "smiles": "C1=CC(=CC=C1OC2=C(C=C(C=C2)Cl)[N+](=O)[O-])Cl", "cid": 8659, "name": "Compound_8659", "mw": 284.1 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)SCC(=O)O", "cid": 8660, "name": "Compound_8660", "mw": 212.23 }, { "smiles": "C[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)[N+](=CC=C4)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]", "cid": 8661, "name": "Compound_8661", "mw": 566.61 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)O", "cid": 8663, "name": "Compound_8663", "mw": 144.17 }, { "smiles": "C1CCN(CC1)CN2C=C(C3=CC=CC=C32)CC4=CN(C5=CC=CC=C54)CN6CCCCC6", "cid": 8666, "name": "Compound_8666", "mw": 440.64 }, { "smiles": "CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2.Cl", "cid": 8667, "name": "Compound_8667", "mw": 297.85 }, { "smiles": "C1CCN(C1)CC=C(CC2=CC=C(C=C2)Cl)C3=CC=CC=C3.OP(=O)(O)O.OP(=O)(O)O", "cid": 8668, "name": "Compound_8668", "mw": 507.84 }, { "smiles": "C1CCN(C1)CC=C(CC2=CC=C(C=C2)Cl)C3=CC=CC=C3", "cid": 8669, "name": "Compound_8669", "mw": 311.86 }, { "smiles": "C(CO)N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+]", "cid": 8670, "name": "Compound_8670", "mw": 221.12 }, { "smiles": "C1=CC=C2C=C3C=C4C=C5C=CC=CC5=CC4=CC3=CC2=C1", "cid": 8671, "name": "Compound_8671", "mw": 278.35 }, { "smiles": "CC1=CC2=CC3=C(C=C(C(=C3)C)N)N=C2C=C1N.Cl", "cid": 8672, "name": "Compound_8672", "mw": 273.77 }, { "smiles": "C1=CC(=CC2=CC(=C(C=C21)O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", "cid": 8673, "name": "Compound_8673", "mw": 348.27 }, { "smiles": "C1=CC(=CC2=CC(=C(C=C21)O)S(=O)(=O)O)S(=O)(=O)O", "cid": 8674, "name": "Compound_8674", "mw": 304.3 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)Cl)N", "cid": 8675, "name": "Compound_8675", "mw": 203.67 }, { "smiles": "CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 8676, "name": "Compound_8676", "mw": 241.25 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4=CC=CC=C4", "cid": 8677, "name": "Compound_8677", "mw": 306.41 }, { "smiles": "COC1=C(C=C(C=C1)CNN)OC", "cid": 8678, "name": "Compound_8678", "mw": 182.22 }, { "smiles": "C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2", "cid": 8679, "name": "Compound_8679", "mw": 219.29 }, { "smiles": "CCC(C)C1=CC=CC=C1", "cid": 8680, "name": "Compound_8680", "mw": 134.22 }, { "smiles": "CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO.[Cl-]", "cid": 8681, "name": "Compound_8681", "mw": 301.8 }, { "smiles": "C1=CC=C(C=C1)NC2=C(C=C(C=C2)N)N", "cid": 8683, "name": "Compound_8683", "mw": 199.26 }, { "smiles": "CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2]", "cid": 8684, "name": "Compound_8684", "mw": 474.16 }, { "smiles": "CCCCN(CCCC)C(=S)S", "cid": 8685, "name": "Compound_8685", "mw": 205.39 }, { "smiles": "CC(C(=O)OCCOC1=CC(=C(C=C1Cl)Cl)Cl)(Cl)Cl", "cid": 8686, "name": "Compound_8686", "mw": 366.45 }, { "smiles": "C1=CC=C(C=C1)NN=NC2=CC=CC=C2", "cid": 8689, "name": "Compound_8689", "mw": 197.24 }, { "smiles": "C1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)O", "cid": 8690, "name": "Compound_8690", "mw": 214.22 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N.Cl", "cid": 8691, "name": "Compound_8691", "mw": 249.71 }, { "smiles": "C1=CC(=CC=C1C(=O)OCC(CO)O)N", "cid": 8692, "name": "Compound_8692", "mw": 211.22 }, { "smiles": "CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC", "cid": 8693, "name": "Compound_8693", "mw": 251.28 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)OCC.Cl", "cid": 8694, "name": "Compound_8694", "mw": 301.81 }, { "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C.Cl", "cid": 8695, "name": "Compound_8695", "mw": 300.83 }, { "smiles": "CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Co+2]", "cid": 8696, "name": "Compound_8696", "mw": 345.34 }, { "smiles": "CCCCC(CC)C(=O)O", "cid": 8697, "name": "Compound_8697", "mw": 144.21 }, { "smiles": "CCCCOC(=O)C1=CC=CC=C1", "cid": 8698, "name": "Compound_8698", "mw": 178.23 }, { "smiles": "CC(CC1=CC2=C(C=C1)OCO2)NCC(C3=CC(=C(C=C3)O)O)O.Cl", "cid": 8699, "name": "Compound_8699", "mw": 367.83 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)OCCOS(=O)(=O)O", "cid": 8701, "name": "Compound_8701", "mw": 287.12 }, { "smiles": "CCOC1=C(C=C(C=C1)[N+](=O)[O-])N", "cid": 8702, "name": "Compound_8702", "mw": 182.18 }, { "smiles": "CC1=CC=CC=C1NCCO", "cid": 8703, "name": "Compound_8703", "mw": 151.21 }, { "smiles": "C1CN(C(=O)N1CO)CO", "cid": 8704, "name": "Compound_8704", "mw": 146.15 }, { "smiles": "CC1=CC2=NNN=C2C=C1", "cid": 8705, "name": "Compound_8705", "mw": 133.15 }, { "smiles": "C1=CC=C2C(=C1)N=C(S2)N", "cid": 8706, "name": "Compound_8706", "mw": 150.21 }, { "smiles": "CCN(CC)CCOC1=CC2=C(C=C1)N=C(S2)N(C)C.Cl.Cl", "cid": 8707, "name": "Compound_8707", "mw": 366.36 }, { "smiles": "CCN(CC)CCOC1=CC2=C(C=C1)N=C(S2)N(C)C", "cid": 8708, "name": "Compound_8708", "mw": 293.44 }, { "smiles": "CCCCCCCCCCCC1=NCCN1CCO", "cid": 8709, "name": "Compound_8709", "mw": 268.44 }, { "smiles": "CCCCCCCC1CCCC1=O", "cid": 8710, "name": "Compound_8710", "mw": 182.31 }, { "smiles": "COC(=O)C(=C)C#N", "cid": 8711, "name": "Compound_8711", "mw": 111.1 }, { "smiles": "CC1=CC=CC=C1S", "cid": 8712, "name": "Compound_8712", "mw": 124.21 }, { "smiles": "C1=CC=C(C(=C1)N)S", "cid": 8713, "name": "Compound_8713", "mw": 125.2 }, { "smiles": "CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.[Ca+2]", "cid": 8714, "name": "Compound_8714", "mw": 476.54 }, { "smiles": "C1=CC(=C(C=C1N)N)O.Cl.Cl", "cid": 8715, "name": "Compound_8715", "mw": 197.07 }, { "smiles": "CC1=CC(=C(C=C1C)N)C", "cid": 8717, "name": "Compound_8717", "mw": 135.21 }, { "smiles": "CC1=CC(=O)C(=CC1=O)C", "cid": 8718, "name": "Compound_8718", "mw": 136.15 }, { "smiles": "CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2]", "cid": 8721, "name": "Compound_8721", "mw": 303.99 }, { "smiles": "CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2]", "cid": 8722, "name": "Compound_8722", "mw": 305.83 }, { "smiles": "CCC(C)CO", "cid": 8723, "name": "Compound_8723", "mw": 88.15 }, { "smiles": "C1CCC(C1)Br", "cid": 8728, "name": "Compound_8728", "mw": 149.03 }, { "smiles": "C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@H](C(=O)O)N", "cid": 8730, "name": "Compound_8730", "mw": 776.87 }, { "smiles": "CCCC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2C.Cl.[Cl-]", "cid": 8732, "name": "Compound_8732", "mw": 315.25 }, { "smiles": "CCCCC(CC)COC(=O)C1=CC(=CC=C1)C(=O)OCC(CC)CCCC", "cid": 8733, "name": "Compound_8733", "mw": 390.56 }, { "smiles": "CCCCCCCCCC1=CC(=C(C=C1)O)CCCCCCCCC", "cid": 8735, "name": "Compound_8735", "mw": 346.6 }, { "smiles": "C(C(C(=O)[O-])O)C(=O)[O-].[Na+].[Na+]", "cid": 8736, "name": "Compound_8736", "mw": 178.05 }, { "smiles": "C(CC(=O)O)C(C(=O)O)N.Cl", "cid": 8737, "name": "Compound_8737", "mw": 183.59 }, { "smiles": "CCCCOC(=O)C(C)O", "cid": 8738, "name": "Compound_8738", "mw": 146.19 }, { "smiles": "C1=CC(=CC=C1C(=O)O)S(=O)(=O)N", "cid": 8739, "name": "Compound_8739", "mw": 201.2 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)O", "cid": 8740, "name": "Compound_8740", "mw": 203.17 }, { "smiles": "C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O", "cid": 8742, "name": "Compound_8742", "mw": 174.15 }, { "smiles": "C1=C(NC(=CC1=O)C(=O)O)C(=O)O", "cid": 8743, "name": "Compound_8743", "mw": 183.12 }, { "smiles": "CC(C(C1=CC(=C(C=C1)O)O)O)N.Cl", "cid": 8744, "name": "Compound_8744", "mw": 219.67 }, { "smiles": "C1=CC(=CC=C1C(=O)O)[Hg]", "cid": 8747, "name": "Compound_8747", "mw": 321.7 }, { "smiles": "CC(=C)C1CCC(CC1)(C)O", "cid": 8748, "name": "Compound_8748", "mw": 154.25 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=O", "cid": 8749, "name": "Compound_8749", "mw": 150.18 }, { "smiles": "C1CCC(CC1)NS(=O)(=O)[O-].C1CCC(CC1)NS(=O)(=O)[O-].[Ca+2]", "cid": 8752, "name": "Compound_8752", "mw": 396.54 }, { "smiles": "CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]", "cid": 8753, "name": "Compound_8753", "mw": 340.0 }, { "smiles": "CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]", "cid": 8755, "name": "Compound_8755", "mw": 368.05 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Al+3]", "cid": 8757, "name": "Compound_8757", "mw": 204.11 }, { "smiles": "C(C(=O)O)N(CC(=O)O)CC(=O)O", "cid": 8758, "name": "Compound_8758", "mw": 191.14 }, { "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+]", "cid": 8759, "name": "Compound_8759", "mw": 336.21 }, { "smiles": "C(CO)N(CCO)CC(=O)O", "cid": 8761, "name": "Compound_8761", "mw": 163.17 }, { "smiles": "CCC(=O)OCC(COC(=O)CC)OC(=O)CC", "cid": 8763, "name": "Compound_8763", "mw": 260.29 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)N", "cid": 8764, "name": "Compound_8764", "mw": 185.23 }, { "smiles": "C1=CC(=CC=C1N)SC2=CC=C(C=C2)N", "cid": 8765, "name": "Compound_8765", "mw": 216.31 }, { "smiles": "C1=CC=C(C=C1)SC2=CC=CC=C2", "cid": 8766, "name": "Compound_8766", "mw": 186.28 }, { "smiles": "CC(CCC=C(C)C)CCOC(=O)CC1=CC=CC=C1", "cid": 8767, "name": "Compound_8767", "mw": 274.4 }, { "smiles": "C1=CC(=C(C=C1C=O)O)O", "cid": 8768, "name": "Compound_8768", "mw": 138.12 }, { "smiles": "CCN(CCO)CCO", "cid": 8769, "name": "Compound_8769", "mw": 133.19 }, { "smiles": "CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O", "cid": 8771, "name": "Compound_8771", "mw": 294.46 }, { "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CCO)CC(=O)[O-].[Na+].[Na+].[Na+]", "cid": 8772, "name": "Compound_8772", "mw": 344.21 }, { "smiles": "C(CN(CC(=O)O)CC(=O)O)N(CCO)CC(=O)O", "cid": 8773, "name": "Compound_8773", "mw": 278.26 }, { "smiles": "C1=CC(=C(C=C1[As]=[As]C2=CC(=C(C=C2)O)N)N)O.Cl.Cl", "cid": 8774, "name": "Compound_8774", "mw": 439.01 }, { "smiles": "C1=CC(=C(C=C1[As]=[As]C2=CC(=C(C=C2)O)N)N)O", "cid": 8775, "name": "Compound_8775", "mw": 366.08 }, { "smiles": "CCNC(=O)NC1=NC=C(S1)[N+](=O)[O-]", "cid": 8776, "name": "Compound_8776", "mw": 216.22 }, { "smiles": "CCCCCCCCCCCCOS(=O)(=O)O.C(CO)N(CCO)CCO", "cid": 8777, "name": "Compound_8777", "mw": 415.59 }, { "smiles": "CCCCCCCCCCCCOS(=O)(=O)O", "cid": 8778, "name": "Compound_8778", "mw": 266.4 }, { "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]", "cid": 8779, "name": "Compound_8779", "mw": 503.26 }, { "smiles": "CCCCCCC(CC=CCCCCCCCC(=O)OC)OC(=O)C", "cid": 8780, "name": "Compound_8780", "mw": 354.53 }, { "smiles": "CCCCCCC(CC=CCCCCCCCC(=O)OCCCC)OC(=O)C", "cid": 8781, "name": "Compound_8781", "mw": 396.61 }, { "smiles": "CCCCCCC(CC=CCCCCCCCC(=O)OCCOC)OC(=O)C", "cid": 8782, "name": "Compound_8782", "mw": 398.58 }, { "smiles": "C(CCl)OP(OCCCl)OCCCl", "cid": 8783, "name": "Compound_8783", "mw": 269.49 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)O", "cid": 8784, "name": "Compound_8784", "mw": 148.16 }, { "smiles": "CC(=O)OCC1=CC=CC=C1", "cid": 8785, "name": "Compound_8785", "mw": 150.18 }, { "smiles": "C1=CC=C(C=C1)COC(=O)CCl", "cid": 8786, "name": "Compound_8786", "mw": 184.62 }, { "smiles": "C1=CC=C(C=C1)COC(=O)CCC(=O)O", "cid": 8788, "name": "Compound_8788", "mw": 208.21 }, { "smiles": "C1=CC=C(C=C1)NNC(=O)NNC2=CC=CC=C2", "cid": 8789, "name": "Compound_8789", "mw": 242.28 }, { "smiles": "C1=CC=C(C=C1)COC(=O)CCCCCCCCC(=O)OCC2=CC=CC=C2", "cid": 8790, "name": "Compound_8790", "mw": 382.5 }, { "smiles": "CCCCCCCCCCCC(=O)OCC1=CC=CC=C1", "cid": 8791, "name": "Compound_8791", "mw": 290.45 }, { "smiles": "CC(C)CC(=O)OCCC1=CC=CC=C1", "cid": 8792, "name": "Compound_8792", "mw": 206.28 }, { "smiles": "C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2", "cid": 8793, "name": "Compound_8793", "mw": 240.35 }, { "smiles": "C1=CC=C(C=C1)CC#N", "cid": 8794, "name": "Compound_8794", "mw": 117.15 }, { "smiles": "C1CN(CCN1)CCN", "cid": 8795, "name": "Compound_8795", "mw": 129.21 }, { "smiles": "C1=CC(=CC=C1NC(=O)N)Cl", "cid": 8796, "name": "Compound_8796", "mw": 170.6 }, { "smiles": "CC1=CC=C(C=C1)OC(=O)C", "cid": 8797, "name": "Compound_8797", "mw": 150.18 }, { "smiles": "CC(=O)NC1=NC=C(S1)[N+](=O)[O-]", "cid": 8798, "name": "Compound_8798", "mw": 187.18 }, { "smiles": "CN(C)C(=O)NC1=CC=C(C=C1)Cl.C(=O)(C(Cl)(Cl)Cl)O", "cid": 8799, "name": "Compound_8799", "mw": 362.04 }, { "smiles": "CN(C)C(=O)NC1=CC=C(C=C1)Cl", "cid": 8800, "name": "Compound_8800", "mw": 198.65 }, { "smiles": "C1=CC(=CC=C1NC(=O)OCO)[As](=O)(O)O", "cid": 8802, "name": "Compound_8802", "mw": 291.09 }, { "smiles": "C1=CC(=CC=C1NC(=O)NCCC(=O)[O-])[N+](=O)[O-].[Na+]", "cid": 8803, "name": "Compound_8803", "mw": 275.2 }, { "smiles": "C1=CC(=CC=C1NC(=O)NCCC(=O)O)[N+](=O)[O-]", "cid": 8804, "name": "Compound_8804", "mw": 253.21 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C(=O)CCl", "cid": 8805, "name": "Compound_8805", "mw": 211.65 }, { "smiles": "C1=CC(=CC=C1C(C#N)C2=CC=C(C=C2)Cl)Cl", "cid": 8806, "name": "Compound_8806", "mw": 262.14 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)O", "cid": 8808, "name": "Compound_8808", "mw": 229.26 }, { "smiles": "CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl", "cid": 8809, "name": "Compound_8809", "mw": 334.87 }, { "smiles": "C1=CC(=CC=C1C=CC2=CC=C(C=C2)C(=N)N)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O", "cid": 8810, "name": "Compound_8810", "mw": 516.6 }, { "smiles": "C1=CC(=CC=C1C=CC2=CC=C(C=C2)C(=N)N)C(=N)N", "cid": 8811, "name": "Compound_8811", "mw": 264.33 }, { "smiles": "CCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O", "cid": 8812, "name": "Compound_8812", "mw": 298.45 }, { "smiles": "C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O", "cid": 8813, "name": "Compound_8813", "mw": 592.69 }, { "smiles": "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O", "cid": 8814, "name": "Compound_8814", "mw": 206.33 }, { "smiles": "COC1=CC=C(C=C1)CC=C", "cid": 8815, "name": "Compound_8815", "mw": 148.2 }, { "smiles": "CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Br-]", "cid": 8816, "name": "Compound_8816", "mw": 384.45 }, { "smiles": "CC1=NC=C(C=C1)C=C", "cid": 8817, "name": "Compound_8817", "mw": 119.17 }, { "smiles": "C1CCC(C1)CCC(=O)O", "cid": 8818, "name": "Compound_8818", "mw": 142.2 }, { "smiles": "C1CN(CCN1N=O)N=O", "cid": 8819, "name": "Compound_8819", "mw": 144.13 }, { "smiles": "C(C#N)C(=O)NN", "cid": 8820, "name": "Compound_8820", "mw": 99.09 }, { "smiles": "CCOC(=O)C=C", "cid": 8821, "name": "Compound_8821", "mw": 100.12 }, { "smiles": "CCOC(=S)S", "cid": 8823, "name": "Compound_8823", "mw": 122.21 }, { "smiles": "C(NC(=O)NCO)O", "cid": 8827, "name": "Compound_8827", "mw": 120.11 }, { "smiles": "C(CC(=O)[O-])C(=O)[O-].[Cd+2]", "cid": 8828, "name": "Compound_8828", "mw": 228.48 }, { "smiles": "C(=CC(=O)[O-])C(=O)[O-].[Fe+2]", "cid": 8829, "name": "Compound_8829", "mw": 169.9 }, { "smiles": "CCCCOC(=O)CCC(=O)OCCCC", "cid": 8830, "name": "Compound_8830", "mw": 230.3 }, { "smiles": "CC(C)COC(=O)CCCCC(=O)OCC(C)C", "cid": 8831, "name": "Compound_8831", "mw": 258.36 }, { "smiles": "COCNC(=O)NCOC", "cid": 8832, "name": "Compound_8832", "mw": 148.16 }, { "smiles": "CC(CCCC(=C)C)CCOC(=O)C", "cid": 8833, "name": "Compound_8833", "mw": 198.31 }, { "smiles": "CCC(=O)OCCC(C)CCC=C(C)C", "cid": 8834, "name": "Compound_8834", "mw": 212.33 }, { "smiles": "CCCC(=O)OCCC(C)CCC=C(C)C", "cid": 8835, "name": "Compound_8835", "mw": 226.36 }, { "smiles": "CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC", "cid": 8836, "name": "Compound_8836", "mw": 434.57 }, { "smiles": "CCCCOCCOC(=O)CCCCC(=O)OCCOCCCC", "cid": 8837, "name": "Compound_8837", "mw": 346.46 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCNCCO", "cid": 8838, "name": "Compound_8838", "mw": 370.62 }, { "smiles": "CCCCCCC(CC=CCCCCCCCC(=O)O)O", "cid": 8839, "name": "Compound_8839", "mw": 298.47 }, { "smiles": "CCCCCCC(CCCCCCCCCCC(=O)OC)O", "cid": 8840, "name": "Compound_8840", "mw": 314.51 }, { "smiles": "CCCCCCC(CC=CCCCCCCCC(=O)OC)O", "cid": 8841, "name": "Compound_8841", "mw": 312.49 }, { "smiles": "CC(CCC=C(C)C)CCO", "cid": 8842, "name": "Compound_8842", "mw": 156.27 }, { "smiles": "CC(=CCCC(=CC=O)C)C", "cid": 8843, "name": "Compound_8843", "mw": 152.24 }, { "smiles": "CCOC(=O)CCCCC(=O)OCC", "cid": 8844, "name": "Compound_8844", "mw": 202.25 }, { "smiles": "C(CC=O)CC(C=O)O", "cid": 8845, "name": "Compound_8845", "mw": 130.14 }, { "smiles": "CCCCOC(=O)C=C", "cid": 8846, "name": "Compound_8846", "mw": 128.17 }, { "smiles": "CCCCCCCCC1C(O1)CCCCCCCC(=O)OCC(CC)CCCC", "cid": 8847, "name": "Compound_8847", "mw": 410.68 }, { "smiles": "CCC[Si](Cl)(Cl)Cl", "cid": 8850, "name": "Compound_8850", "mw": 177.53 }, { "smiles": "CC(C)(C)CC(C)(C)S", "cid": 8851, "name": "Compound_8851", "mw": 146.3 }, { "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C", "cid": 8852, "name": "Compound_8852", "mw": 310.69 }, { "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C", "cid": 8853, "name": "Compound_8853", "mw": 384.85 }, { "smiles": "CC(=CC(=O)N(C)C)OP(=O)(OC)OC", "cid": 8854, "name": "Compound_8854", "mw": 237.19 }, { "smiles": "CCCC(=O)Cl", "cid": 8855, "name": "Compound_8855", "mw": 106.55 }, { "smiles": "C(CI)C(=O)O", "cid": 8856, "name": "Compound_8856", "mw": 199.97 }, { "smiles": "CCOC(=O)C", "cid": 8857, "name": "Compound_8857", "mw": 88.11 }, { "smiles": "CC(=CC(=O)C)C", "cid": 8858, "name": "Compound_8858", "mw": 98.14 }, { "smiles": "C(=NC(=O)N)(N)N", "cid": 8859, "name": "Compound_8859", "mw": 102.1 }, { "smiles": "C1=CC(=NC(=C1)N)N", "cid": 8861, "name": "Compound_8861", "mw": 109.13 }, { "smiles": "CC1COCC(N1)C", "cid": 8862, "name": "Compound_8862", "mw": 115.18 }, { "smiles": "CC(CCCC(C)(C)O)CC(OC)OC", "cid": 8863, "name": "Compound_8863", "mw": 218.34 }, { "smiles": "CCC1=CC(=CC=C1)CC", "cid": 8864, "name": "Compound_8864", "mw": 134.22 }, { "smiles": "C(C(=O)[O-])C(=O)[O-].[Na+].[Na+]", "cid": 8865, "name": "Compound_8865", "mw": 148.02 }, { "smiles": "CCC(C)OC(=S)S", "cid": 8867, "name": "Compound_8867", "mw": 150.27 }, { "smiles": "CCOC(=O)CC(=O)C", "cid": 8868, "name": "Compound_8868", "mw": 130.14 }, { "smiles": "C1=CC=C(C=C1)N.Cl", "cid": 8870, "name": "Compound_8870", "mw": 129.59 }, { "smiles": "C1=CC(=O)NC=C1", "cid": 8871, "name": "Compound_8871", "mw": 95.1 }, { "smiles": "CCCCCCOC(=O)C(=C)C", "cid": 8872, "name": "Compound_8872", "mw": 170.25 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCCS(=O)(=O)O", "cid": 8875, "name": "Compound_8875", "mw": 390.59 }, { "smiles": "CCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC", "cid": 8876, "name": "Compound_8876", "mw": 340.5 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Ca+2]", "cid": 8877, "name": "Compound_8877", "mw": 603.0 }, { "smiles": "CCCCCCC(=O)OCC=C", "cid": 8878, "name": "Compound_8878", "mw": 170.25 }, { "smiles": "C=CCOC(=O)OCCOCCOC(=O)OCC=C", "cid": 8879, "name": "Compound_8879", "mw": 274.27 }, { "smiles": "CC(=O)NCCO", "cid": 8880, "name": "Compound_8880", "mw": 103.12 }, { "smiles": "C(CCl)CCl", "cid": 8881, "name": "Compound_8881", "mw": 112.99 }, { "smiles": "C1CC=CC1", "cid": 8882, "name": "Compound_8882", "mw": 68.12 }, { "smiles": "CC(C)(C#CC(C)(C)O)O", "cid": 8883, "name": "Compound_8883", "mw": 142.2 }, { "smiles": "CCCCCCCCOS(=O)(=O)O", "cid": 8885, "name": "Compound_8885", "mw": 210.3 }, { "smiles": "CC(=CCCC(=CCCC(C)(C=C)O)C)C", "cid": 8888, "name": "Compound_8888", "mw": 222.37 }, { "smiles": "CCCCCCCCCCCC(=O)NC(C)(C)O", "cid": 8889, "name": "Compound_8889", "mw": 257.42 }, { "smiles": "CCCCCCCCCCCCCC(=O)NCCO", "cid": 8890, "name": "Compound_8890", "mw": 271.44 }, { "smiles": "CCCCCC(=O)O", "cid": 8892, "name": "Compound_8892", "mw": 116.16 }, { "smiles": "C1CNCCN1.Cl.Cl", "cid": 8893, "name": "Compound_8893", "mw": 159.06 }, { "smiles": "C1CCOCC1", "cid": 8894, "name": "Compound_8894", "mw": 86.13 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].[Cu+2]", "cid": 8895, "name": "Compound_8895", "mw": 181.63 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].[Mg+2]", "cid": 8896, "name": "Compound_8896", "mw": 142.39 }, { "smiles": "C(C(=O)O)NCC(=O)O", "cid": 8897, "name": "Compound_8897", "mw": 133.1 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCCCC", "cid": 8898, "name": "Compound_8898", "mw": 338.58 }, { "smiles": "CCCCCCCCCCCC(=O)NCCO", "cid": 8899, "name": "Compound_8899", "mw": 243.39 }, { "smiles": "CCCCCCC", "cid": 8900, "name": "Compound_8900", "mw": 100.2 }, { "smiles": "CC=CC=CC=O", "cid": 8901, "name": "Compound_8901", "mw": 96.13 }, { "smiles": "CCCNCCC", "cid": 8902, "name": "Compound_8902", "mw": 101.19 }, { "smiles": "CCCCCCCCCCOS(=O)(=O)O", "cid": 8904, "name": "Compound_8904", "mw": 238.35 }, { "smiles": "C1CNCCN1.C(CCC(=O)O)CC(=O)O", "cid": 8905, "name": "Compound_8905", "mw": 232.28 }, { "smiles": "CCCCCCCCCCCCOC(=O)C(=C)C", "cid": 8906, "name": "Compound_8906", "mw": 254.41 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)OC(C)C", "cid": 8907, "name": "Compound_8907", "mw": 298.51 }, { "smiles": "CCCCCCOC(=O)C", "cid": 8908, "name": "Compound_8908", "mw": 144.21 }, { "smiles": "CCCCOCCCC", "cid": 8909, "name": "Compound_8909", "mw": 130.23 }, { "smiles": "CCCCCCCCCCCCOS(=O)(=O)O.C(CO)NCCO", "cid": 8910, "name": "Compound_8910", "mw": 371.54 }, { "smiles": "CCCCCCCCCCCCCCCCOS(=O)(=O)O", "cid": 8911, "name": "Compound_8911", "mw": 322.51 }, { "smiles": "CCCCCCCCCCCCCCCCCCOS(=O)(=O)O", "cid": 8912, "name": "Compound_8912", "mw": 350.56 }, { "smiles": "C(CCCNC(=O)O)CCN", "cid": 8913, "name": "Compound_8913", "mw": 160.22 }, { "smiles": "CCCCCCCCCO", "cid": 8914, "name": "Compound_8914", "mw": 144.26 }, { "smiles": "CCCCCCCCCC[NH3+].[Cl-]", "cid": 8915, "name": "Compound_8915", "mw": 193.76 }, { "smiles": "CCCCCCCCCCN", "cid": 8916, "name": "Compound_8916", "mw": 157.3 }, { "smiles": "CCCCCCCCCCS", "cid": 8917, "name": "Compound_8917", "mw": 174.35 }, { "smiles": "CCCCCCCCCOC(=O)C", "cid": 8918, "name": "Compound_8918", "mw": 186.29 }, { "smiles": "CCCCCCCCCCCCBr", "cid": 8919, "name": "Compound_8919", "mw": 249.24 }, { "smiles": "CCCCCCNCCCCCC", "cid": 8920, "name": "Compound_8920", "mw": 185.35 }, { "smiles": "CCCCOCCOCCOCCO", "cid": 8923, "name": "Compound_8923", "mw": 206.28 }, { "smiles": "C(CCCNCCCCCCN)CCN", "cid": 8924, "name": "Compound_8924", "mw": 215.38 }, { "smiles": "COCCOCCOCCOCCOC", "cid": 8925, "name": "Compound_8925", "mw": 222.28 }, { "smiles": "CCCCCCCCCCCCCCCCN", "cid": 8926, "name": "Compound_8926", "mw": 241.46 }, { "smiles": "CCCCCCCCC=CCCCCCCCCO", "cid": 8927, "name": "Compound_8927", "mw": 268.48 }, { "smiles": "CCCCOCCOCCOCOCCOCCOCCCC", "cid": 8928, "name": "Compound_8928", "mw": 336.47 }, { "smiles": "C[C@]12C(=O)CC[C@@H]3[C@]14CCN([C@H]3CC5=C4C(=C(C=C5)O)O2)C", "cid": 8930, "name": "Compound_8930", "mw": 299.37 }, { "smiles": "CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O", "cid": 8931, "name": "Compound_8931", "mw": 793.95 }, { "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(CCC4C5=CC(=O)OC5)O)C)O", "cid": 8932, "name": "Compound_8932", "mw": 374.52 }, { "smiles": "CC[C@@]1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)C(=O)OC)CC)OC)C(=O)OC)O", "cid": 8936, "name": "Compound_8936", "mw": 810.99 }, { "smiles": "C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)CBr", "cid": 8938, "name": "Compound_8938", "mw": 388.31 }, { "smiles": "C1CN(CCC1C(=O)CCl)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 8939, "name": "Compound_8939", "mw": 343.85 }, { "smiles": "C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)CI", "cid": 8940, "name": "Compound_8940", "mw": 435.31 }, { "smiles": "CCCCCCC1(C(=O)NC(=O)NC1=O)CC", "cid": 8942, "name": "Compound_8942", "mw": 240.3 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCC2=CC=C(C=C2)N)C3=CC=CC=C3", "cid": 8944, "name": "Compound_8944", "mw": 352.48 }, { "smiles": "C1OC(=O)C(O1)(CC(=O)O)CC(=O)O", "cid": 8945, "name": "Compound_8945", "mw": 204.13 }, { "smiles": "CC(C)C(C(C)(C)CO)O", "cid": 8946, "name": "Compound_8946", "mw": 146.23 }, { "smiles": "C[As](=O)([O-])[O-].[Na+].[Na+]", "cid": 8947, "name": "Compound_8947", "mw": 183.93 }, { "smiles": "C[As](=O)(O)O", "cid": 8948, "name": "Compound_8948", "mw": 139.97 }, { "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Mg+2]", "cid": 8949, "name": "Compound_8949", "mw": 214.41 }, { "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Na+].[Na+]", "cid": 8950, "name": "Compound_8950", "mw": 236.09 }, { "smiles": "CN(C)C(=S)S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C", "cid": 8951, "name": "Compound_8951", "mw": 559.85 }, { "smiles": "COP(=S)(OC)SCC(=O)N1CCOCC1", "cid": 8952, "name": "Compound_8952", "mw": 285.33 }, { "smiles": "C1=CC(=CC=C1NCS(=O)[O-])S(=O)(=O)C2=CC=C(C=C2)NCS(=O)[O-].[Na+].[Na+]", "cid": 8954, "name": "Compound_8954", "mw": 448.46 }, { "smiles": "CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C", "cid": 8955, "name": "Compound_8955", "mw": 316.49 }, { "smiles": "C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O", "cid": 8956, "name": "Compound_8956", "mw": 316.49 }, { "smiles": "CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1([C@H](CC3C2[C@@H](CC4C3(CC[C@H](C4)O)C)O)O)C", "cid": 8959, "name": "Compound_8959", "mw": 515.71 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)S(=O)(=O)O)O", "cid": 8960, "name": "Compound_8960", "mw": 320.28 }, { "smiles": "C1CC2=C(C=CC(=C2C1)Cl)O", "cid": 8961, "name": "Compound_8961", "mw": 168.62 }, { "smiles": "CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O", "cid": 8964, "name": "Compound_8964", "mw": 785.56 }, { "smiles": "CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O", "cid": 8965, "name": "Compound_8965", "mw": 456.35 }, { "smiles": "C=CCN1CC2=CC=CC=C2C3=CC=CC=C3C1", "cid": 8966, "name": "Compound_8966", "mw": 235.33 }, { "smiles": "COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O", "cid": 8969, "name": "Compound_8969", "mw": 354.45 }, { "smiles": "CC(C)CCCOC(=O)C1=CC=CC=C1C(=O)OCCCC(C)C", "cid": 8970, "name": "Compound_8970", "mw": 334.46 }, { "smiles": "CCN(CCCNC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC)CCCl.Cl.Cl", "cid": 8971, "name": "Compound_8971", "mw": 479.28 }, { "smiles": "CCN(CCCNC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC)CCCl", "cid": 8972, "name": "Compound_8972", "mw": 406.36 }, { "smiles": "CO[C@H]([C@H](C=O)O)[C@@H]([C@@H](CO)O)O", "cid": 8973, "name": "Compound_8973", "mw": 194.18 }, { "smiles": "C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)N", "cid": 8974, "name": "Compound_8974", "mw": 301.69 }, { "smiles": "C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)F)N", "cid": 8975, "name": "Compound_8975", "mw": 285.24 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].[Ag+]", "cid": 8976, "name": "Compound_8976", "mw": 335.96 }, { "smiles": "C1=CC=C2C(=C1)C3=NC4=NC(=NC5=NC(=NC6=NC(=NC2=N3)C7=CC=CC=C76)C8=CC=CC=C85)C9=CC=CC=C94.[Cu]", "cid": 8978, "name": "Compound_8978", "mw": 576.08 }, { "smiles": "C1=CC=C2C(=C1)C3=NC2=NC4=NC(=NC5=NC(=NC6=C7C=CC=CC7=C(N6)N3)C8=CC=CC=C85)C9=CC=CC=C94", "cid": 8979, "name": "Compound_8979", "mw": 514.55 }, { "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl", "cid": 8980, "name": "Compound_8980", "mw": 291.82 }, { "smiles": "CC1=CC(NC2=CC=CC=C12)(C)C", "cid": 8981, "name": "Compound_8981", "mw": 173.26 }, { "smiles": "CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O", "cid": 8982, "name": "Compound_8982", "mw": 414.48 }, { "smiles": "CC1=C(C(=O)NC(=O)N1)CO", "cid": 8983, "name": "Compound_8983", "mw": 156.14 }, { "smiles": "[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[K+].[K+]", "cid": 8984, "name": "Compound_8984", "mw": 226.27 }, { "smiles": "C(C([C@H]([C@@H](C=O)O)O)O)O", "cid": 8985, "name": "Compound_8985", "mw": 150.13 }, { "smiles": "C1=C(C=C(C(=C1Br)N)Br)Br", "cid": 8986, "name": "Compound_8986", "mw": 329.82 }, { "smiles": "CCN(CC)C(=S)S", "cid": 8987, "name": "Compound_8987", "mw": 149.28 }, { "smiles": "C1C[C@@H](NC1)C(=O)O", "cid": 8988, "name": "Compound_8988", "mw": 115.13 }, { "smiles": "CC1=CC(=C(C2=C1O[C@](CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O", "cid": 8989, "name": "Compound_8989", "mw": 416.69 }, { "smiles": "COC1=CC=CC(=C1O)C=O", "cid": 8991, "name": "Compound_8991", "mw": 152.15 }, { "smiles": "C1=C(C(=CC2=C1NC=NS2(=O)=O)S(=O)(=O)N)C(F)(F)F", "cid": 8992, "name": "Compound_8992", "mw": 329.28 }, { "smiles": "CN(C)CCN(CC1=CC=C(S1)Cl)C2=CC=CC=N2", "cid": 8993, "name": "Compound_8993", "mw": 295.84 }, { "smiles": "C1=CC(=CC=C1C(=O)O)NC(=O)OC2=CC=C(C=C2)N(CCCl)CCCl", "cid": 8994, "name": "Compound_8994", "mw": 397.26 }, { "smiles": "CCN(CCC#N)C1=CC=CC=C1", "cid": 8995, "name": "Compound_8995", "mw": 174.25 }, { "smiles": "COC1=C(C=CC(=C1)C=NNC(=O)C2=CC=NC=C2)O", "cid": 8996, "name": "Compound_8996", "mw": 271.28 }, { "smiles": "C(C(C(CO)O)O)O", "cid": 8998, "name": "Compound_8998", "mw": 122.12 }, { "smiles": "C(O)S(=O)O", "cid": 9000, "name": "Compound_9000", "mw": 96.11 }, { "smiles": "C1=C(C=C(C(=C1O)O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", "cid": 9001, "name": "Compound_9001", "mw": 314.2 }, { "smiles": "C1=C(C=C(C(=C1O)O)S(=O)(=O)O)S(=O)(=O)O", "cid": 9002, "name": "Compound_9002", "mw": 270.24 }, { "smiles": "CCCC[N+]1([C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]", "cid": 9003, "name": "Compound_9003", "mw": 440.38 }, { "smiles": "COC(OC)OC", "cid": 9005, "name": "Compound_9005", "mw": 106.12 }, { "smiles": "C[Si](C1=CC=CC=C1)(Cl)Cl", "cid": 9006, "name": "Compound_9006", "mw": 191.13 }, { "smiles": "COC1=CC=CC(=C1)O", "cid": 9007, "name": "Compound_9007", "mw": 124.14 }, { "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+].[Na+]", "cid": 9008, "name": "Compound_9008", "mw": 358.19 }, { "smiles": "B(OCC)(OCC)OCC", "cid": 9009, "name": "Compound_9009", "mw": 145.99 }, { "smiles": "C(C(=O)[O-])S[Bi](SCC(=O)[O-])SCC(=O)[O-].[Na+].[Na+].[Na+]", "cid": 9010, "name": "Compound_9010", "mw": 548.26 }, { "smiles": "CCCCSP(SCCCC)SCCCC", "cid": 9011, "name": "Compound_9011", "mw": 298.52 }, { "smiles": "C1=CC=C(C=C1)CSSCC2=CC=CC=C2", "cid": 9012, "name": "Compound_9012", "mw": 246.4 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)N", "cid": 9013, "name": "Compound_9013", "mw": 180.21 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)F", "cid": 9014, "name": "Compound_9014", "mw": 243.28 }, { "smiles": "COC1=CC=C(C=C1)O", "cid": 9015, "name": "Compound_9015", "mw": 124.14 }, { "smiles": "COC1=CC=C(C=C1)OC", "cid": 9016, "name": "Compound_9016", "mw": 138.17 }, { "smiles": "CC(CCC=C(C)C)CCOC(=O)C", "cid": 9017, "name": "Compound_9017", "mw": 198.31 }, { "smiles": "C[C@@H](CCC[C@@H](C)CCCC(=CCO)C)CCCC(C)C", "cid": 9018, "name": "Compound_9018", "mw": 296.54 }, { "smiles": "CCCCOC(=S)[S-].CCCCOC(=S)[S-].[Zn+2]", "cid": 9019, "name": "Compound_9019", "mw": 363.91 }, { "smiles": "C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+]", "cid": 9020, "name": "Compound_9020", "mw": 162.05 }, { "smiles": "CCCCC[N+](C)(C)C.[Br-]", "cid": 9021, "name": "Compound_9021", "mw": 210.16 }, { "smiles": "CC(C)C=NO", "cid": 9023, "name": "Compound_9023", "mw": 87.12 }, { "smiles": "CC(=O)OC(C)(C)CC1=CC=CC=C1", "cid": 9024, "name": "Compound_9024", "mw": 192.26 }, { "smiles": "COC1=CC(=CC=C1)OC", "cid": 9025, "name": "Compound_9025", "mw": 138.17 }, { "smiles": "CCCCCCC(CC=CCCCCCCCC(=O)OCCCC)O", "cid": 9026, "name": "Compound_9026", "mw": 354.58 }, { "smiles": "CCC(C)CCC(C)(CC)O", "cid": 9027, "name": "Compound_9027", "mw": 158.28 }, { "smiles": "CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCC", "cid": 9029, "name": "Compound_9029", "mw": 398.63 }, { "smiles": "CC(=O)O.COCC[Hg]", "cid": 9030, "name": "Compound_9030", "mw": 319.73 }, { "smiles": "COCC[Hg]", "cid": 9031, "name": "Compound_9031", "mw": 259.68 }, { "smiles": "CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C", "cid": 9034, "name": "Compound_9034", "mw": 262.31 }, { "smiles": "C1CCCN(CC1)P(=S)(N2CC2)N3CC3", "cid": 9035, "name": "Compound_9035", "mw": 245.33 }, { "smiles": "C=CCN1CC[C@]23CCCC[C@H]2[C@@H]1CC4=C3C=C(C=C4)O", "cid": 9036, "name": "Compound_9036", "mw": 283.41 }, { "smiles": "CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C", "cid": 9037, "name": "Compound_9037", "mw": 286.25 }, { "smiles": "COP(=S)(OC)OC", "cid": 9038, "name": "Compound_9038", "mw": 156.14 }, { "smiles": "COP(=O)(OC)SC", "cid": 9039, "name": "Compound_9039", "mw": 156.14 }, { "smiles": "CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1OC)CC2=CC=CC=C2OC.[Cl-].[Cl-]", "cid": 9040, "name": "Compound_9040", "mw": 599.64 }, { "smiles": "CC[N+](CC)(CCCNC(=O)C(=O)NCCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl.[Cl-].[Cl-]", "cid": 9042, "name": "Compound_9042", "mw": 636.54 }, { "smiles": "CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1)CC2=CC=CC=C2.[Cl-].[Cl-]", "cid": 9044, "name": "Compound_9044", "mw": 539.59 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5", "cid": 9046, "name": "Compound_9046", "mw": 364.53 }, { "smiles": "COC1=NC=CN=C1NS(=O)(=O)C2=CC=C(C=C2)N", "cid": 9047, "name": "Compound_9047", "mw": 280.31 }, { "smiles": "CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.Cl", "cid": 9048, "name": "Compound_9048", "mw": 288.18 }, { "smiles": "CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C", "cid": 9049, "name": "Compound_9049", "mw": 251.72 }, { "smiles": "CC12CCC(=O)C=C1CCC3C2CCC4(C3CC[C@@]4(C(=O)CO)O)C", "cid": 9050, "name": "Compound_9050", "mw": 346.47 }, { "smiles": "CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2C=CC4=CC(=O)CC[C@@]34C)C", "cid": 9051, "name": "Compound_9051", "mw": 312.45 }, { "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@H]1C(=O)CO)C)O)C)F", "cid": 9053, "name": "Compound_9053", "mw": 376.47 }, { "smiles": "CC1=CC(=O)C[C@H]2C1(C3CCC4(C(C3CC2)CCC4O)C)C", "cid": 9054, "name": "Compound_9054", "mw": 302.46 }, { "smiles": "C1CCC2=C(C1)C=CC3=CC4=C(CCC5=CC=CC=C54)C=C23", "cid": 9056, "name": "Compound_9056", "mw": 284.4 }, { "smiles": "C1CC2=C(C=C3C=CC4=CC=CC=C4C3=C2)C5=CC=CC=C51", "cid": 9057, "name": "Compound_9057", "mw": 280.37 }, { "smiles": "C1CCC2=C(C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C23", "cid": 9058, "name": "Compound_9058", "mw": 282.39 }, { "smiles": "C1=CC2=C(C=C1N(CCCl)CCCl)C(=CN2)CC(C(=O)O)N", "cid": 9059, "name": "Compound_9059", "mw": 344.24 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)N", "cid": 9060, "name": "Compound_9060", "mw": 204.23 }, { "smiles": "C1=CC2=C(C=C1O)C(=CN2)CCO", "cid": 9061, "name": "Compound_9061", "mw": 177.2 }, { "smiles": "C1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O", "cid": 9062, "name": "Compound_9062", "mw": 164.16 }, { "smiles": "CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@H](C2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)O", "cid": 9063, "name": "Compound_9063", "mw": 406.55 }, { "smiles": "C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O", "cid": 9064, "name": "Compound_9064", "mw": 290.27 }, { "smiles": "CC(C(C1=CC=CC=C1)O)N.Cl", "cid": 9065, "name": "Compound_9065", "mw": 187.67 }, { "smiles": "CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2.Cl", "cid": 9066, "name": "Compound_9066", "mw": 291.83 }, { "smiles": "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O.[Cl-]", "cid": 9068, "name": "Compound_9068", "mw": 460.77 }, { "smiles": "CC1=CC(=C(C=C1)CCNN)C.OS(=O)(=O)O", "cid": 9069, "name": "Compound_9069", "mw": 262.33 }, { "smiles": "CC1=CC(=C(C=C1)CCNN)C", "cid": 9070, "name": "Compound_9070", "mw": 164.25 }, { "smiles": "C1=CC=C2C(=C1)N=C(S2)[S-].C1=CC=C2C(=C1)N=C(S2)[S-].[Zn+2]", "cid": 9071, "name": "Compound_9071", "mw": 397.89 }, { "smiles": "C[N+]1([C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]", "cid": 9072, "name": "Compound_9072", "mw": 398.3 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)N=O", "cid": 9074, "name": "Compound_9074", "mw": 198.22 }, { "smiles": "C1=CC=C(C=C1)CCN.Cl", "cid": 9075, "name": "Compound_9075", "mw": 157.64 }, { "smiles": "CCOC1=CC=C(C=C1)N", "cid": 9076, "name": "Compound_9076", "mw": 137.18 }, { "smiles": "C1=CC=C(C=C1)N=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 9077, "name": "Compound_9077", "mw": 216.2 }, { "smiles": "CC1=CC=C(C=C1)CCN[NH3+].OS(=O)(=O)[O-]", "cid": 9078, "name": "Compound_9078", "mw": 248.3 }, { "smiles": "CC1=CC=C(C=C1)CCNN", "cid": 9079, "name": "Compound_9079", "mw": 150.22 }, { "smiles": "C=C1CC1CC(C(=O)O)N", "cid": 9081, "name": "Compound_9081", "mw": 141.17 }, { "smiles": "C(CS)N.Cl", "cid": 9082, "name": "Compound_9082", "mw": 113.61 }, { "smiles": "CS(=O)(=O)OCOS(=O)(=O)C", "cid": 9083, "name": "Compound_9083", "mw": 204.22 }, { "smiles": "C(CCN=C(N)N)C[C@@H](C(=O)O)N", "cid": 9085, "name": "Compound_9085", "mw": 188.23 }, { "smiles": "C(CN)CO", "cid": 9086, "name": "Compound_9086", "mw": 75.11 }, { "smiles": "C(CC(=O)C=[N+]=[N-])[C@@H](C(=O)O)N", "cid": 9087, "name": "Compound_9087", "mw": 171.16 }, { "smiles": "C1CC12CC2", "cid": 9088, "name": "Compound_9088", "mw": 68.12 }, { "smiles": "C1C2(CO1)COC2", "cid": 9089, "name": "Compound_9089", "mw": 100.12 }, { "smiles": "C1CCC2(C1)SCCS2", "cid": 9090, "name": "Compound_9090", "mw": 160.31 }, { "smiles": "C1CCC2(CC1)CSSC2", "cid": 9091, "name": "Compound_9091", "mw": 174.33 }, { "smiles": "C1CCC2(CC1)CCCN2", "cid": 9092, "name": "Compound_9092", "mw": 139.24 }, { "smiles": "C1CCC2(CC1)OCCO2", "cid": 9093, "name": "Compound_9093", "mw": 142.2 }, { "smiles": "C1CCC2(CC1)OCCS2", "cid": 9094, "name": "Compound_9094", "mw": 158.27 }, { "smiles": "C1CC[Si]2(C1)O[Si]3(CCCC3)O[Si]4(CCCC4)O[Si]5(O2)CCCC5", "cid": 9095, "name": "Compound_9095", "mw": 400.77 }, { "smiles": "C1CCC2(CC1)OCCCO2", "cid": 9096, "name": "Compound_9096", "mw": 156.22 }, { "smiles": "C1CCCC2(CC1)CCCCC2", "cid": 9097, "name": "Compound_9097", "mw": 166.31 }, { "smiles": "C1CCCC2(CC1)OCCS2", "cid": 9098, "name": "Compound_9098", "mw": 172.29 }, { "smiles": "C1CCCC2(CC1)SCCS2", "cid": 9099, "name": "Compound_9099", "mw": 188.36 }, { "smiles": "C1CCC2(CC1)CO2", "cid": 9100, "name": "Compound_9100", "mw": 112.17 }, { "smiles": "C1CC2C1C2", "cid": 9101, "name": "Compound_9101", "mw": 68.12 }, { "smiles": "C1C2CC2C3C1C3", "cid": 9102, "name": "Compound_9102", "mw": 94.16 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=C5C=CC6=C7C5=C4C=CC7=CC=C6)C=C2", "cid": 9103, "name": "Compound_9103", "mw": 326.4 }, { "smiles": "C1=CC=C2C=C3C4=C5C(=CC3=CC2=C1)C=CC6=CC7=CC8=CC=CC=C8C=C7C(=C65)C=C4", "cid": 9104, "name": "Compound_9104", "mw": 402.5 }, { "smiles": "C1=CC=C2C=C3C4=C5C(=CC3=CC2=C1)C=CC6=C5C(=CC7=CC8=CC=CC=C8C=C67)C=C4", "cid": 9105, "name": "Compound_9105", "mw": 402.5 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=CC6=CC=CC=C6C(=C54)C=C3", "cid": 9106, "name": "Compound_9106", "mw": 302.38 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=CC5=CC=CC=C5C6=NN=C2C3=C46", "cid": 9107, "name": "Compound_9107", "mw": 304.35 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC6=CC=CC=C56)C=C3", "cid": 9108, "name": "Compound_9108", "mw": 302.38 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=CN=CC(=C54)C=C3", "cid": 9109, "name": "Compound_9109", "mw": 253.3 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=NC=C5)C=C3", "cid": 9110, "name": "Compound_9110", "mw": 253.3 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC5=C6C4=C3C=CC6=CC=C5", "cid": 9111, "name": "Compound_9111", "mw": 302.38 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C5=C6C(=C4)C=CC7=C6C(=CC=C7)C=C5)N=C32", "cid": 9112, "name": "Compound_9112", "mw": 353.42 }, { "smiles": 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"name": "Compound_9219", "mw": 118.14 }, { "smiles": "C1=CNC2=C1C=NC=C2", "cid": 9220, "name": "Compound_9220", "mw": 118.14 }, { "smiles": "C1=CC=C2C(=C1)C=NN2", "cid": 9221, "name": "Compound_9221", "mw": 118.14 }, { "smiles": "C1=CC2=C(NC=C2)N=C1", "cid": 9222, "name": "Compound_9222", "mw": 118.14 }, { "smiles": "C1=CC=C2C(=C1)C=CO2", "cid": 9223, "name": "Compound_9223", "mw": 118.13 }, { "smiles": "C1=CN=CC2=C1C=CS2", "cid": 9224, "name": "Compound_9224", "mw": 135.19 }, { "smiles": "C1=CC=C2C(=C1)C=NS2", "cid": 9225, "name": "Compound_9225", "mw": 135.19 }, { "smiles": "C1=CC2=C(C=CN2)N=C1", "cid": 9226, "name": "Compound_9226", "mw": 118.14 }, { "smiles": "C1=CN=CC2=C1N=CN2", "cid": 9227, "name": "Compound_9227", "mw": 119.13 }, { "smiles": "C1=CC=C2C(=C1)N=CO2", "cid": 9228, "name": "Compound_9228", "mw": 119.12 }, { "smiles": "C1OC2=CC=CC=C2O1", "cid": 9229, "name": "Compound_9229", "mw": 122.12 }, { "smiles": "C1=CC2=CC=CN2C=C1", "cid": 9230, "name": "Compound_9230", "mw": 117.15 }, { "smiles": "C1=CC=C2C=CC=C2C=C1", "cid": 9231, "name": "Compound_9231", "mw": 128.17 }, { "smiles": "C1CC2C(O2)C3C1O3", "cid": 9232, "name": "Compound_9232", "mw": 112.13 }, { "smiles": "C1CC2CCC1C2", "cid": 9233, "name": "Compound_9233", "mw": 96.17 }, { "smiles": "C1CC2CCC1O2", "cid": 9234, "name": "Compound_9234", "mw": 98.14 }, { "smiles": "C1CC2CCC1CC2", "cid": 9235, "name": "Compound_9235", "mw": 110.2 }, { "smiles": "C1CC2CCC1CN2", "cid": 9236, "name": "Compound_9236", "mw": 111.19 }, { "smiles": "C1CN2CCN1CC2", "cid": 9237, "name": "Compound_9237", "mw": 112.18 }, { "smiles": "C1C2CC3CC1CC(C2)C3", "cid": 9238, "name": "Compound_9238", "mw": 136.24 }, { "smiles": "C1C2CC3CC1OC(O2)O3", "cid": 9239, "name": "Compound_9239", "mw": 142.15 }, { "smiles": "C1CC2CCC1CNC2", "cid": 9240, "name": "Compound_9240", "mw": 125.22 }, { "smiles": "B(OCCN)(OCCN)OCCN", "cid": 9243, "name": "Compound_9243", "mw": 191.04 }, { "smiles": "C1CC2C(C1)O2", "cid": 9244, "name": "Compound_9244", "mw": 84.12 }, { "smiles": "C1CCC2CC2C1", "cid": 9245, "name": "Compound_9245", "mw": 96.17 }, { "smiles": "C1CCC2C(C1)O2", "cid": 9246, "name": "Compound_9246", "mw": 98.14 }, { "smiles": "C1CCC2C(C1)S2", "cid": 9247, "name": "Compound_9247", "mw": 114.21 }, { "smiles": "C1CCCCCC2C(O2)CCCC1", "cid": 9248, "name": "Compound_9248", "mw": 182.31 }, { "smiles": "C1CC2C3C2C3C1", "cid": 9249, "name": "Compound_9249", "mw": 94.16 }, { "smiles": "C1CCC1", "cid": 9250, "name": "Compound_9250", "mw": 56.11 }, { "smiles": "C1CSC1", "cid": 9251, "name": "Compound_9251", "mw": 74.15 }, { "smiles": "C1CCCC1", "cid": 9253, "name": "Compound_9253", "mw": 70.14 }, { "smiles": "C1=CON=C1", "cid": 9254, "name": "Compound_9254", "mw": 69.06 }, { "smiles": "C1=COC=N1", "cid": 9255, "name": "Compound_9255", "mw": 69.06 }, { "smiles": "C1=CSC=N1", "cid": 9256, "name": "Compound_9256", "mw": 85.13 }, { "smiles": "C1=NC=NN1", "cid": 9257, "name": "Compound_9257", "mw": 69.07 }, { "smiles": "C1SCSS1", "cid": 9258, "name": "Compound_9258", "mw": 124.25 }, { "smiles": "C1=CC=NN=C1", "cid": 9259, "name": "Compound_9259", "mw": 80.09 }, { "smiles": "C1=CN=CN=C1", "cid": 9260, "name": "Compound_9260", "mw": 80.09 }, { "smiles": "C1=CN=CC=N1", "cid": 9261, "name": "Compound_9261", "mw": 80.09 }, { "smiles": "C1=NC=NC=N1", "cid": 9262, "name": "Compound_9262", "mw": 81.08 }, { "smiles": "C1=NN=CN=N1", "cid": 9263, "name": "Compound_9263", "mw": 82.07 }, { "smiles": "C1SCSCS1", "cid": 9264, "name": "Compound_9264", "mw": 138.28 }, { "smiles": "C1CCCCCC1", "cid": 9265, "name": "Compound_9265", "mw": 98.19 }, { "smiles": "C1CCCCCCC1", "cid": 9266, "name": "Compound_9266", "mw": 112.22 }, { "smiles": "C1CCCCCCCCC1", "cid": 9267, "name": "Compound_9267", "mw": 140.27 }, { "smiles": "C1CCCCCCCCCCC1", "cid": 9268, "name": "Compound_9268", "mw": 168.32 }, { "smiles": "C1COCCOCCOCCO1", "cid": 9269, "name": "Compound_9269", "mw": 176.21 }, { "smiles": "CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C#C)OC(=O)C)C", "cid": 9270, "name": "Compound_9270", "mw": 384.52 }, { "smiles": "C12C(C(OC1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 9271, "name": "Compound_9271", "mw": 411.75 }, { "smiles": "CCOP(=S)(OCC)OC1=NC=CN=C1", "cid": 9272, "name": "Compound_9272", "mw": 248.24 }, { "smiles": "CCOP(=S)(OCC)OCCSCC", "cid": 9273, "name": "Compound_9273", "mw": 258.34 }, { "smiles": "CCOP(=S)(OCC)S", "cid": 9274, "name": "Compound_9274", "mw": 186.24 }, { "smiles": "CCCCC(CC)COP(=O)(O)OCC(CC)CCCC", "cid": 9275, "name": "Compound_9275", "mw": 322.43 }, { "smiles": "CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)OC)O)OCO3", "cid": 9276, "name": "Compound_9276", "mw": 325.36 }, { "smiles": "CC(C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31)[N+](C)(C)C.[Br-]", "cid": 9277, "name": "Compound_9277", "mw": 393.35 }, { "smiles": "CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C.[Br-]", "cid": 9279, "name": "Compound_9279", "mw": 448.4 }, { "smiles": "COC(=O)C(C1CCCCN1)C2=CC=CC=C2.Cl", "cid": 9280, "name": "Compound_9280", "mw": 269.77 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8.[Cl-].[Cl-]", "cid": 9281, "name": "Compound_9281", "mw": 817.65 }, { "smiles": "C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", "cid": 9283, "name": "Compound_9283", "mw": 334.81 }, { "smiles": "C[N+]1=C2C=CC=CC2=NC3=CC=CC=C31.COS(=O)(=O)[O-]", "cid": 9285, "name": "Compound_9285", "mw": 306.34 }, { "smiles": "CC(CC1=CNC2=CC=CC=C21)N", "cid": 9287, "name": "Compound_9287", "mw": 174.25 }, { "smiles": "C([C@H]([C@H](C([C@H](C(=O)O)O)O)O)O)O", "cid": 9289, "name": "Compound_9289", "mw": 196.16 }, { "smiles": "C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Ca+2]", "cid": 9290, "name": "Compound_9290", "mw": 430.37 }, { "smiles": "C([C@@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O.C([C@@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O.[Fe]", "cid": 9291, "name": "Compound_9291", "mw": 448.16 }, { "smiles": "C1CCN2C[C@H]3C[C@@H]([C@H]2C1)CN4[C@H]3CCCC4.OS(=O)(=O)O", "cid": 9293, "name": "Compound_9293", "mw": 332.47 }, { "smiles": "C[C@@H]([C@@H](C1=CC=CC=C1)O)NC", "cid": 9294, "name": "Compound_9294", "mw": 165.24 }, { "smiles": "CCN(CC)CC(C)C(C)OC(=O)C1=CC=C(C=C1)OCC(C)C", "cid": 9295, "name": "Compound_9295", "mw": 335.49 }, { "smiles": "CS(=O)(=O)OCC(C(COS(=O)(=O)C)O)O", "cid": 9296, "name": "Compound_9296", "mw": 278.3 }, { "smiles": "CC(C)C(CC=C)C(=O)N", "cid": 9297, "name": "Compound_9297", "mw": 141.21 }, { "smiles": "COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 9298, "name": "Compound_9298", "mw": 321.55 }, { "smiles": "CC(C)NP(=S)(OC)OC1=C(C=C(C=C1)Cl)Cl", "cid": 9299, "name": "Compound_9299", "mw": 314.17 }, { "smiles": "CC(C)(C)C1=CC(=C(C=C1)OP(=O)(NC)OC)Cl", "cid": 9300, "name": "Compound_9300", "mw": 291.71 }, { "smiles": "CN1CCC=C(C1)C(=O)OC.Br", "cid": 9301, "name": "Compound_9301", "mw": 236.11 }, { "smiles": "CN1C(=O)CCC(=N1)C(=O)N", "cid": 9302, "name": "Compound_9302", "mw": 155.16 }, { "smiles": "C1=C(C(=O)C(=CN1CC(=O)[O-])I)I.C(CO)[NH2+]CCO", "cid": 9303, "name": "Compound_9303", "mw": 510.07 }, { "smiles": "C1=C(C(=O)C(=CN1CC(=O)O)I)I", "cid": 9304, "name": "Compound_9304", "mw": 404.93 }, { "smiles": "C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N", "cid": 9305, "name": "Compound_9305", "mw": 432.98 }, { "smiles": "CC(CC1=CC=CC=C1)NC.Cl", "cid": 9306, "name": "Compound_9306", "mw": 185.7 }, { "smiles": "COC1=C(C=CC(=C1)C[C@@H](C(=O)O)N)O", "cid": 9307, "name": "Compound_9307", "mw": 211.22 }, { "smiles": "C=CCC1=CC=CC=C1", "cid": 9309, "name": "Compound_9309", "mw": 118.18 }, { "smiles": "C[N+](C)(C)CCCCCCC[N+](C)(C)C.[I-].[I-]", "cid": 9310, "name": "Compound_9310", "mw": 470.22 }, { "smiles": "CC1=CC(=NO1)C", "cid": 9312, "name": "Compound_9312", "mw": 97.12 }, { "smiles": "CCCCCC(=C[As](=O)(O)[O-])Cl.[NH4+]", "cid": 9313, "name": "Compound_9313", "mw": 273.59 }, { "smiles": "CCCCCC(=C[As](=O)(O)O)Cl", "cid": 9314, "name": "Compound_9314", "mw": 256.56 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[OH-].[Al+3]", "cid": 9315, "name": "Compound_9315", "mw": 610.94 }, { "smiles": "CCC=CCC=CCC=CCCCCCCCC(=O)OC", "cid": 9316, "name": "Compound_9316", "mw": 292.46 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].[Pb+2]", "cid": 9317, "name": "Compound_9317", "mw": 325.29 }, { "smiles": "CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Sn+2]", "cid": 9318, "name": "Compound_9318", "mw": 405.12 }, { "smiles": "CCCCCCCCCCCC(=O)OCCSC#N", "cid": 9319, "name": "Compound_9319", "mw": 285.45 }, { "smiles": "CCCCC(CC)COP(OCC(CC)CCCC)OCC(CC)CCCC", "cid": 9320, "name": "Compound_9320", "mw": 418.64 }, { "smiles": "CN[NH3+].OS(=O)(=O)[O-]", "cid": 9323, "name": "Compound_9323", "mw": 144.15 }, { "smiles": "CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C", "cid": 9324, "name": "Compound_9324", "mw": 404.93 }, { "smiles": "CC(=O)[C@]1(CC[C@@H]2C1(CC[C@H]3C2CCC4=CC(=O)CCC34C)C)OC(=O)C", "cid": 9325, "name": "Compound_9325", "mw": 372.51 }, { "smiles": "CCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O", "cid": 9330, "name": "Compound_9330", "mw": 327.42 }, { "smiles": "C1CCN(CC1)C2(CCN(CC2)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)N", "cid": 9331, "name": "Compound_9331", "mw": 430.6 }, { "smiles": "CCOC(=O)NP(=O)(N1CC1)N2CC2", "cid": 9332, "name": "Compound_9332", "mw": 219.18 }, { "smiles": "CCC(C)(C#C)OC(=O)N", "cid": 9333, "name": "Compound_9333", "mw": 141.17 }, { "smiles": "C[N+](CCCl)(CCCl)[O-].Cl", "cid": 9334, "name": "Compound_9334", "mw": 208.52 }, { "smiles": "C[N+](CCCl)(CCCl)[O-]", "cid": 9335, "name": "Compound_9335", "mw": 172.06 }, { "smiles": "CC[N+](C)(C)C1=CC(=CC=C1)O.[Br-]", "cid": 9336, "name": "Compound_9336", "mw": 246.15 }, { "smiles": "C(=C(C(F)(F)F)Cl)(C(F)(F)F)Cl", "cid": 9337, "name": "Compound_9337", "mw": 232.94 }, { "smiles": "C1=CC(=C(C(=C1)O)C(=O)O)O", "cid": 9338, "name": "Compound_9338", "mw": 154.12 }, { "smiles": "CC1=C(C=C(C(=C1[N+](=O)[O-])O)C(C)C)[N+](=O)[O-]", "cid": 9339, "name": "Compound_9339", "mw": 240.22 }, { "smiles": "C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl", "cid": 9340, "name": "Compound_9340", "mw": 286.81 }, { "smiles": "CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)O", "cid": 9341, "name": "Compound_9341", "mw": 313.39 }, { "smiles": "CC=C(C)C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)OC)(C(C)(C)O)O", "cid": 9342, "name": "Compound_9342", "mw": 411.5 }, { "smiles": "CCCCCC(=O)OCC(=O)C1[C@@H](C[C@@H]2C1(C[C@@H](C3C2C[C@@H](C4=CC(=O)C=CC34C)F)O)C)C", "cid": 9343, "name": "Compound_9343", "mw": 474.61 }, { "smiles": "C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl", "cid": 9344, "name": "Compound_9344", "mw": 403.82 }, { "smiles": "CCC1(CC2C3=CC(=C(C=C3CCN2CC1CC(C)C)OC)OC)O", "cid": 9345, "name": "Compound_9345", "mw": 347.5 }, { "smiles": "CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C", "cid": 9347, "name": "Compound_9347", "mw": 659.01 }, { "smiles": "C1=CC=C(C=C1)C2=C(C(=CC=C2)C(=O)O)O", "cid": 9348, "name": "Compound_9348", "mw": 214.22 }, { "smiles": "C1=CC=C(C=C1)C(=CC2=CC(=CC=C2)F)C3=CC=CC=C3", "cid": 9350, "name": "Compound_9350", "mw": 274.34 }, { "smiles": "C1=CC=C2C(=C1)C=NN=C2NN.Cl", "cid": 9351, "name": "Compound_9351", "mw": 196.64 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)NC(=O)C", "cid": 9352, "name": "Compound_9352", "mw": 280.33 }, { "smiles": "CC(C)(CC1=CNC2=CC=CC=C21)N", "cid": 9353, "name": "Compound_9353", "mw": 188.27 }, { "smiles": "C(C(C(=O)O)S)(C(=O)O)S", "cid": 9354, "name": "Compound_9354", "mw": 182.22 }, { "smiles": "CC(C)N(CC(=O)OCC(C(C(C(C(=O)O)O)O)O)O)C(C)C", "cid": 9356, "name": "Compound_9356", "mw": 337.37 }, { "smiles": "[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[Na+].[K+]", "cid": 9357, "name": "Compound_9357", "mw": 210.16 }, { "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.C(C(C(C(C(C(=O)O)O)O)O)O)O", "cid": 9360, "name": "Compound_9360", "mw": 930.09 }, { "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O", "cid": 9361, "name": "Compound_9361", "mw": 733.94 }, { "smiles": "C1=CC=C2C(=C1)N=C3C=CC=CC3=[N+]2[O-]", "cid": 9362, "name": "Compound_9362", "mw": 196.21 }, { "smiles": "CCN(CC)C(=O)C1=CC(=C(C=C1)O)OC", "cid": 9363, "name": "Compound_9363", "mw": 223.27 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2", "cid": 9365, "name": "Compound_9365", "mw": 403.49 }, { "smiles": "C1=CC(=C(C=C1Cl)NN)Cl", "cid": 9366, "name": "Compound_9366", "mw": 177.03 }, { "smiles": "CC(C)NNC(=O)C1=CC=NC=C1.OP(=O)(O)O", "cid": 9367, "name": "Compound_9367", "mw": 277.22 }, { "smiles": "C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN", "cid": 9369, "name": "Compound_9369", "mw": 226.24 }, { "smiles": "C1=C(C=C(C(=C1I)O)I)[N+](=O)[O-]", "cid": 9370, "name": "Compound_9370", "mw": 390.9 }, { "smiles": "C1=COC(=C1)CN(CCCl)CC2=CC=CO2.Cl", "cid": 9371, "name": "Compound_9371", "mw": 276.16 }, { "smiles": "C1=COC(=C1)CN(CCCl)CC2=CC=CO2", "cid": 9372, "name": "Compound_9372", "mw": 239.7 }, { "smiles": "CN(CC#C)CC1=CC=CC=C1.Cl", "cid": 9373, "name": "Compound_9373", "mw": 195.69 }, { "smiles": "C1=CC(=C(C=C1CON)OP(=O)(O)O)Br", "cid": 9374, "name": "Compound_9374", "mw": 298.03 }, { "smiles": "CC(C)(C)C(=O)NNCC1=CC=CC=C1", "cid": 9375, "name": "Compound_9375", "mw": 206.29 }, { "smiles": "C1=CC=C(C=C1)CCNC(=O)CCCl", "cid": 9376, "name": "Compound_9376", "mw": 211.69 }, { "smiles": "CC(CC1=CC=C(C=C1)O)N.Br", "cid": 9377, "name": "Compound_9377", "mw": 232.12 }, { "smiles": "C1=CC(=CC=C1CC(C(=O)O)O)O", "cid": 9378, "name": "Compound_9378", "mw": 182.17 }, { "smiles": "CNNC.Cl.Cl", "cid": 9380, "name": "Compound_9380", "mw": 133.02 }, { "smiles": "CC[N+](C)(C)CCN(C)CC[N+](C)(C)CC.[Br-].[Br-]", "cid": 9382, "name": "Compound_9382", "mw": 391.24 }, { "smiles": "C(CCNCCCN)CNCCCN.Cl.Cl.Cl.Cl", "cid": 9384, "name": "Compound_9384", "mw": 348.19 }, { "smiles": "C(C(F)(F)F)(Cl)Cl", "cid": 9385, "name": "Compound_9385", "mw": 152.93 }, { "smiles": "C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F", "cid": 9386, "name": "Compound_9386", "mw": 462.07 }, { "smiles": "C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F", "cid": 9387, "name": "Compound_9387", "mw": 438.05 }, { "smiles": "C(C(C(C(C(F)(F)S(=O)(=O)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F", "cid": 9388, "name": "Compound_9388", "mw": 502.12 }, { "smiles": "C(C(C(C(C(C(F)(F)Br)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F", "cid": 9389, "name": "Compound_9389", "mw": 598.97 }, { "smiles": "C(C(C(F)(F)F)(F)F)(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "cid": 9390, "name": "Compound_9390", "mw": 454.05 }, { "smiles": "CC[N+](CC)(CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](CC)(CC)CC2=CC=CC=C2)CC3=CC=CC=C3.[Cl-].[Cl-]", "cid": 9393, "name": "Compound_9393", "mw": 617.71 }, { "smiles": "CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 9395, "name": "Compound_9395", "mw": 275.2 }, { "smiles": "CCOP(=O)(OCC)OC=CCl", "cid": 9396, "name": "Compound_9396", "mw": 214.59 }, { "smiles": "C(C(C(F)(F)F)(F)F)(C(N(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "cid": 9397, "name": "Compound_9397", "mw": 671.09 }, { "smiles": "C1=CC(=C(C=C1S(=O)(=O)C2=CC(=C(C=C2)F)[N+](=O)[O-])[N+](=O)[O-])F", "cid": 9398, "name": "Compound_9398", "mw": 344.25 }, { "smiles": "C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C.[Br-].[Br-]", "cid": 9399, "name": "Compound_9399", "mw": 574.35 }, { "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)(O)O)O)C)O)F)C", "cid": 9400, "name": "Compound_9400", "mw": 472.45 }, { "smiles": "CC(CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C", "cid": 9401, "name": "Compound_9401", "mw": 384.65 }, { "smiles": "CC12CCC3C(C1CCC2N(C)CCCN(C)C)CC=C4C3(CCC(C4)O)C", "cid": 9402, "name": "Compound_9402", "mw": 388.64 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O", "cid": 9403, "name": "Compound_9403", "mw": 396.57 }, { "smiles": "CC(C)N(C(C)C)C(=N)N.[N+](=O)(O)[O-]", "cid": 9404, "name": "Compound_9404", "mw": 206.25 }, { "smiles": "CC(C)N(C(C)C)C(=N)N", "cid": 9405, "name": "Compound_9405", "mw": 143.23 }, { "smiles": "C1=CC=C2C=C3C=C4C=C5C6=CC=CC7=C6C8=C(C=CC=C8C5=CC4=CC3=CC2=C1)C=C7", "cid": 9406, "name": "Compound_9406", "mw": 402.5 }, { "smiles": "CC1=C2C(=CC=C1)C=CC3=CC4=CC=CC=C4C(=C32)C", "cid": 9407, "name": "Compound_9407", "mw": 256.35 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=NC=CC(=C43)C=C2", "cid": 9408, "name": "Compound_9408", "mw": 203.24 }, { "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]", "cid": 9409, "name": "Compound_9409", "mw": 960.82 }, { "smiles": "CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O.Cl", "cid": 9410, "name": "Compound_9410", "mw": 303.79 }, { "smiles": "CCC(C)N1C(=O)C(=C(NC1=O)C)Br", "cid": 9411, "name": "Compound_9411", "mw": 261.12 }, { "smiles": "CC1=C(C(=O)N(C(=O)N1)C(C)C)Br", "cid": 9412, "name": "Compound_9412", "mw": 247.09 }, { "smiles": "CCN(CC)CCN1C2=C(N=C1C(C3=CC=CC=C3)O)N(C(=O)N(C2=O)C)C", "cid": 9413, "name": "Compound_9413", "mw": 385.47 }, { "smiles": "CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC", "cid": 9414, "name": "Compound_9414", "mw": 222.29 }, { "smiles": "C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O", "cid": 9415, "name": "Compound_9415", "mw": 325.36 }, { "smiles": "CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C", "cid": 9416, "name": "Compound_9416", "mw": 400.6 }, { "smiles": "C1CN(CCN1CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)CCO", "cid": 9417, "name": "Compound_9417", "mw": 363.51 }, { "smiles": "CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CC[NH+](C)C.[Cl-]", "cid": 9418, "name": "Compound_9418", "mw": 331.85 }, { "smiles": "CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C", "cid": 9419, "name": "Compound_9419", "mw": 295.39 }, { "smiles": "CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=C(C=C3)OC)Cl.CS(=O)(=O)O.CS(=O)(=O)O", "cid": 9420, "name": "Compound_9420", "mw": 592.18 }, { "smiles": "CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=C(C=C3)OC)Cl", "cid": 9421, "name": "Compound_9421", "mw": 399.97 }, { "smiles": "CC1=CC2=CC=CC=C2C3=CC4=CC=CC=C4C=C13", "cid": 9422, "name": "Compound_9422", "mw": 242.32 }, { "smiles": "CCCCNC1=C2CCCCC2=NC3=CC=CC=C31", "cid": 9423, "name": "Compound_9423", "mw": 254.38 }, { "smiles": "COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[O-]S(=O)(=O)[O-]", "cid": 9424, "name": "Compound_9424", "mw": 768.8 }, { "smiles": "CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl", "cid": 9425, "name": "Compound_9425", "mw": 553.57 }, { "smiles": "CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC", "cid": 9426, "name": "Compound_9426", "mw": 480.65 }, { "smiles": "C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)F", "cid": 9427, "name": "Compound_9427", "mw": 262.19 }, { "smiles": "CC1=CC2=C(C=C1)C3=CC4=C(C=C(C=C4)C)C=C3C=C2", "cid": 9428, "name": "Compound_9428", "mw": 256.35 }, { "smiles": "CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C", "cid": 9429, "name": "Compound_9429", "mw": 446.64 }, { "smiles": "CCNC1=CC=CC2=C1C=C3CCCCC3=N2", "cid": 9430, "name": "Compound_9430", "mw": 226.32 }, { "smiles": "CCCCCNC1=C2CCCCC2=NC3=CC=CC=C31", "cid": 9431, "name": "Compound_9431", "mw": 268.4 }, { "smiles": "CNC1=CC=CC2=C1C=C3CCCCC3=N2", "cid": 9432, "name": "Compound_9432", "mw": 212.3 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N", "cid": 9433, "name": "Compound_9433", "mw": 420.43 }, { "smiles": "C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]", "cid": 9434, "name": "Compound_9434", "mw": 662.55 }, { "smiles": "C1CCC(CC1)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O.C1CCC(CC1)NC2CCCCC2", "cid": 9435, "name": "Compound_9435", "mw": 447.58 }, { "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C=C(C=C3)NC(=O)C(F)(F)F", "cid": 9437, "name": "Compound_9437", "mw": 291.23 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2NC(=O)CF", "cid": 9438, "name": "Compound_9438", "mw": 203.22 }, { "smiles": "CCN(CCF)CC1=CC=CC2=CC=CC=C21", "cid": 9439, "name": "Compound_9439", "mw": 231.31 }, { "smiles": "CN(CCF)CC1=CC=CC2=CC=CC=C21", "cid": 9440, "name": "Compound_9440", "mw": 217.29 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)F", "cid": 9441, "name": "Compound_9441", "mw": 268.33 }, { "smiles": "C1C(C(C(C(=C1Cl)Cl)Cl)Cl)Cl", "cid": 9442, "name": "Compound_9442", "mw": 254.37 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C(F)(F)F", "cid": 9443, "name": "Compound_9443", "mw": 215.0 }, { "smiles": "C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N", "cid": 9444, "name": "Compound_9444", "mw": 244.21 }, { "smiles": "C1=C(C=C(C(=C1C(=O)O)O)Cl)Cl", "cid": 9445, "name": "Compound_9445", "mw": 207.01 }, { "smiles": "CC(C)OC(=O)C1=C(C=C(C=C1)N)S(=O)(=O)N", "cid": 9446, "name": "Compound_9446", "mw": 258.3 }, { "smiles": "C1=CC(=C(C=C1Cl)C(=O)O)O", "cid": 9447, "name": "Compound_9447", "mw": 172.57 }, { "smiles": "CN(C)C1=C(C=C(C=C1)N=NC2=CC=CC=C2)F", "cid": 9448, "name": "Compound_9448", "mw": 243.28 }, { "smiles": "C1=NC2=NC=NC(=C2N1)N.C1=NC2=NC=NC(=C2N1)N.OS(=O)(=O)O", "cid": 9449, "name": "Compound_9449", "mw": 368.34 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2F", "cid": 9450, "name": "Compound_9450", "mw": 146.16 }, { "smiles": "CCN(C1=CC=CC=C1)C(=N)N.Cl", "cid": 9451, "name": "Compound_9451", "mw": 199.68 }, { "smiles": "CCN(C1=CC=CC=C1)C(=N)N", "cid": 9452, "name": "Compound_9452", "mw": 163.22 }, { "smiles": "CCOP(=O)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C", "cid": 9453, "name": "Compound_9453", "mw": 346.7 }, { "smiles": "CC1=C(C(=O)OC2=C1C=CC(=C2)OP(=O)(OCCCl)OCCCl)Cl", "cid": 9454, "name": "Compound_9454", "mw": 415.59 }, { "smiles": "CN(C1=CC=CC=C1)C(=N)N.Cl", "cid": 9455, "name": "Compound_9455", "mw": 185.66 }, { "smiles": "CN(C1=CC=CC=C1)C(=N)N", "cid": 9456, "name": "Compound_9456", "mw": 149.2 }, { "smiles": "C[C@H]([C@H](C1=CC=CC=C1)O)NC", "cid": 9457, "name": "Compound_9457", "mw": 165.24 }, { "smiles": "CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(=O)O", "cid": 9458, "name": "Compound_9458", "mw": 248.16 }, { "smiles": "C1=CC=C(C=C1)CN(C2=CC=CC=C2)C(=N)N.Cl", "cid": 9459, "name": "Compound_9459", "mw": 261.76 }, { "smiles": "C1=CC=C(C=C1)CN(C2=CC=CC=C2)C(=N)N", "cid": 9460, "name": "Compound_9460", "mw": 225.3 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)F", "cid": 9461, "name": "Compound_9461", "mw": 172.2 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)F)N", "cid": 9462, "name": "Compound_9462", "mw": 187.22 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)OCCF", "cid": 9463, "name": "Compound_9463", "mw": 190.22 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)NC(=O)CF", "cid": 9464, "name": "Compound_9464", "mw": 203.22 }, { "smiles": "C1=CC=C(C(=C1)CC(C(=O)O)N)F", "cid": 9465, "name": "Compound_9465", "mw": 183.18 }, { "smiles": "CCCCN(CCCC)C(=O)CF", "cid": 9466, "name": "Compound_9466", "mw": 189.27 }, { "smiles": "CCCN(CCC)CCOC(=O)C1=CC=C(C=C1)F.Cl", "cid": 9467, "name": "Compound_9467", "mw": 303.81 }, { "smiles": "CCCN(CCC)CCOC(=O)C1=CC=C(C=C1)F", "cid": 9468, "name": "Compound_9468", "mw": 267.34 }, { "smiles": "C1=CC=C(C=C1)C(CNC2=CC=CC=N2)O.Cl", "cid": 9469, "name": "Compound_9469", "mw": 250.73 }, { "smiles": "C1=CC=C(C=C1)C(CNC2=CC=CC=N2)O", "cid": 9470, "name": "Compound_9470", "mw": 214.27 }, { "smiles": "C1=CC=C(C=C1)C(=O)OCCCCF", "cid": 9471, "name": "Compound_9471", "mw": 196.22 }, { "smiles": "C1=CC=C(C=C1)C(=O)CCCCCCCCF", "cid": 9472, "name": "Compound_9472", "mw": 236.33 }, { "smiles": "CC(=O)OCC1=CC2=C(C=C1)OCO2", "cid": 9473, "name": "Compound_9473", "mw": 194.19 }, { "smiles": "C1=C(C(=CC(=C1F)F)F)F", "cid": 9474, "name": "Compound_9474", "mw": 150.07 }, { "smiles": "CCCCC(C(=O)O)N", "cid": 9475, "name": "Compound_9475", "mw": 131.17 }, { "smiles": "C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O", "cid": 9476, "name": "Compound_9476", "mw": 354.31 }, { "smiles": "CCOP(=S)(CC)OC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 9477, "name": "Compound_9477", "mw": 333.6 }, { "smiles": "CC1=CC(=NO1)C(=O)NNCC2=CC=C(C=C2)N(C)C", "cid": 9478, "name": "Compound_9478", "mw": 274.32 }, { "smiles": "C[Si](C1=CC=CC=C1)(F)F", "cid": 9479, "name": "Compound_9479", "mw": 158.22 }, { "smiles": "C1=C(C=C(C=C1C(F)(F)F)N)C(F)(F)F", "cid": 9480, "name": "Compound_9480", "mw": 229.12 }, { "smiles": "C1=CC(=C(C=C1C(F)(F)F)Cl)Cl", "cid": 9481, "name": "Compound_9481", "mw": 215.0 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC(=C2)C(F)(F)F", "cid": 9482, "name": "Compound_9482", "mw": 293.29 }, { "smiles": "C1=CC(=CC(=C1)N=C=O)C(F)(F)F", "cid": 9483, "name": "Compound_9483", "mw": 187.12 }, { "smiles": "CC(C)CN(CC(C)C)C(=N)N.[N+](=O)(O)[O-]", "cid": 9484, "name": "Compound_9484", "mw": 234.3 }, { "smiles": "CC(C)CN(CC(C)C)C(=N)N", "cid": 9485, "name": "Compound_9485", "mw": 171.29 }, { "smiles": "C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=N)N.Cl", "cid": 9486, "name": "Compound_9486", "mw": 275.78 }, { "smiles": "C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=N)N", "cid": 9487, "name": "Compound_9487", "mw": 239.32 }, { "smiles": "C1=CC(=C(C=C1C(C[NH3+])O)O)O.[Cl-]", "cid": 9488, "name": "Compound_9488", "mw": 205.64 }, { "smiles": "C[NH2+]CC(C1=CC(=C(C=C1)O)O)O.[Cl-]", "cid": 9489, "name": "Compound_9489", "mw": 219.67 }, { "smiles": "C1CCN(CC1)CCCOC(=O)C2=CC(=C(C=C2)F)I.Cl", "cid": 9490, "name": "Compound_9490", "mw": 427.69 }, { "smiles": "C1CCN(CC1)CCCOC(=O)C2=CC(=C(C=C2)F)I", "cid": 9491, "name": "Compound_9491", "mw": 391.22 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]", "cid": 9492, "name": "Compound_9492", "mw": 184.11 }, { "smiles": "CCCN(CCC)C(=N)N.[N+](=O)(O)[O-]", "cid": 9493, "name": "Compound_9493", "mw": 206.25 }, { "smiles": "CCCN(CCC)C(=N)N", "cid": 9494, "name": "Compound_9494", "mw": 143.23 }, { "smiles": "CCCCN(CCCC)C(=N)N.[N+](=O)(O)[O-]", "cid": 9495, "name": "Compound_9495", "mw": 234.3 }, { "smiles": "CCCCN(CCCC)C(=N)N", "cid": 9496, "name": "Compound_9496", "mw": 171.29 }, { "smiles": "CC(=NO)C1=CC=C(C=C1)F", "cid": 9497, "name": "Compound_9497", "mw": 153.16 }, { "smiles": "C1CCC(=NNC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C1", "cid": 9498, "name": "Compound_9498", "mw": 247.25 }, { "smiles": "C1CCC(=NNC(=O)C2=CC=C(C=C2)[N+](=O)[O-])CC1", "cid": 9499, "name": "Compound_9499", "mw": 261.28 }, { "smiles": "C1=CC(=NC=C1C(=O)N)N", "cid": 9500, "name": "Compound_9500", "mw": 137.14 }, { "smiles": "CN(C)C(=O)NC1=CC(=CC=C1)F", "cid": 9501, "name": "Compound_9501", "mw": 182.2 }, { "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "cid": 9502, "name": "Compound_9502", "mw": 249.1 }, { "smiles": "CC(C)C1=CC(=CC(=C1)OC(=O)NC)C(C)C", "cid": 9503, "name": "Compound_9503", "mw": 235.33 }, { "smiles": "C1=CC=C(C=C1)NC(=O)CF", "cid": 9504, "name": "Compound_9504", "mw": 153.16 }, { "smiles": "CN(CC1=CC=CC=C1)C(=N)N.Cl", "cid": 9505, "name": "Compound_9505", "mw": 199.68 }, { "smiles": "CN(CC1=CC=CC=C1)C(=N)N", "cid": 9506, "name": "Compound_9506", "mw": 163.22 }, { "smiles": "CC1=CC(=NC(=O)N1)C.C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 9507, "name": "Compound_9507", "mw": 426.39 }, { "smiles": "CC1=CC(=NC(=O)N1)C", "cid": 9508, "name": "Compound_9508", "mw": 124.14 }, { "smiles": "C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 9509, "name": "Compound_9509", "mw": 302.25 }, { "smiles": "C1=CC(=CC(=C1)Cl)NCC(F)F", "cid": 9510, "name": "Compound_9510", "mw": 191.61 }, { "smiles": "CCCCC(CC)COC(=O)CF", "cid": 9511, "name": "Compound_9511", "mw": 190.26 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2F", "cid": 9512, "name": "Compound_9512", "mw": 243.28 }, { "smiles": "C1CCN(CC1)CCC2=CC=CC=C2", "cid": 9513, "name": "Compound_9513", "mw": 189.3 }, { "smiles": "CN(C)C(=O)NC1=CC=C(C=C1)F", "cid": 9514, "name": "Compound_9514", "mw": 182.2 }, { "smiles": "COC1=CC=C(C=C1)NC(=O)CF", "cid": 9515, "name": "Compound_9515", "mw": 183.18 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC(=CC=C2)F", "cid": 9516, "name": "Compound_9516", "mw": 243.28 }, { "smiles": "C(CCCC(=O)OCCF)CCCF", "cid": 9517, "name": "Compound_9517", "mw": 208.25 }, { "smiles": "CCOC(=O)CCCCCCCF", "cid": 9518, "name": "Compound_9518", "mw": 190.26 }, { "smiles": "C(CCC(=O)CF)CCF", "cid": 9519, "name": "Compound_9519", "mw": 150.17 }, { "smiles": "COC(=O)CCCCCF", "cid": 9520, "name": "Compound_9520", "mw": 148.18 }, { "smiles": "C(CN)N.Cl.Cl", "cid": 9521, "name": "Compound_9521", "mw": 133.02 }, { "smiles": "C[N+](C)(C)CCF.[Br-]", "cid": 9523, "name": "Compound_9523", "mw": 186.07 }, { "smiles": "C(=C[As](=O)(Cl)Cl)Cl", "cid": 9525, "name": "Compound_9525", "mw": 223.32 }, { "smiles": "COS(=O)(=O)C(F)(F)F", "cid": 9526, "name": "Compound_9526", "mw": 164.1 }, { "smiles": "CC(C)(CCCCF)CCC(=O)O", "cid": 9527, "name": "Compound_9527", "mw": 190.26 }, { "smiles": "C(C(F)(F)F)OCC(F)(F)F", "cid": 9528, "name": "Compound_9528", "mw": 182.06 }, { "smiles": "CCOCCP(=S)(C1=CC=C(C=C1)C)S", "cid": 9529, "name": "Compound_9529", "mw": 260.36 }, { "smiles": "CCOC(=O)CC(=O)CCCCCF", "cid": 9530, "name": "Compound_9530", "mw": 204.24 }, { "smiles": "C(CCCF)CCC(=O)CCCCCF", "cid": 9531, "name": "Compound_9531", "mw": 220.3 }, { "smiles": "C(CCN)CN.Cl.Cl", "cid": 9532, "name": "Compound_9532", "mw": 161.08 }, { "smiles": "C(CCl)NCCCl", "cid": 9533, "name": "Compound_9533", "mw": 142.03 }, { "smiles": "C(CCCF)CCC(=O)O", "cid": 9534, "name": "Compound_9534", "mw": 148.18 }, { "smiles": "CC(=O)OCCCCCF", "cid": 9535, "name": "Compound_9535", "mw": 148.18 }, { "smiles": "CCCCCCCCC(=O)CF", "cid": 9536, "name": "Compound_9536", "mw": 174.26 }, { "smiles": "C(CCCF)CCC#N", "cid": 9537, "name": "Compound_9537", "mw": 129.18 }, { "smiles": "CC(=O)CCCCCCCCF", "cid": 9538, "name": "Compound_9538", "mw": 174.26 }, { "smiles": "C(CCNCCCN)CN.Cl.Cl.Cl", "cid": 9539, "name": "Compound_9539", "mw": 254.63 }, { "smiles": "C(CCCF)CCN=C=S", "cid": 9540, "name": "Compound_9540", "mw": 161.25 }, { "smiles": "CCCCCCCCCCF", "cid": 9541, "name": "Compound_9541", "mw": 160.28 }, { "smiles": "C(CCCCC(=O)O)CCCCF", "cid": 9542, "name": "Compound_9542", "mw": 190.26 }, { "smiles": "C(CCCCCBr)CCCCF", "cid": 9543, "name": "Compound_9543", "mw": 239.17 }, { "smiles": "C(CCCCCCl)CCCCF", "cid": 9544, "name": "Compound_9544", "mw": 194.72 }, { "smiles": "C(CCCCCF)CCCCF", "cid": 9545, "name": "Compound_9545", "mw": 178.27 }, { "smiles": "C(CCCCCF)CCCCO", "cid": 9546, "name": "Compound_9546", "mw": 176.27 }, { "smiles": "CCCCCCCCCC(=O)F", "cid": 9547, "name": "Compound_9547", "mw": 174.26 }, { "smiles": "CCCCCCCCCCCCF", "cid": 9548, "name": "Compound_9548", "mw": 188.33 }, { "smiles": "C([N+](=O)[O-])(F)(F)F", "cid": 9551, "name": "Compound_9551", "mw": 115.01 }, { "smiles": "C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)F", "cid": 9552, "name": "Compound_9552", "mw": 400.06 }, { "smiles": "C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F", "cid": 9553, "name": "Compound_9553", "mw": 388.04 }, { "smiles": "C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O", "cid": 9554, "name": "Compound_9554", "mw": 414.06 }, { "smiles": "C(=O)(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O", "cid": 9555, "name": "Compound_9555", "mw": 514.08 }, { "smiles": "C1=CC=C(C=C1)NC(=O)C(C(C(F)(F)F)(F)F)(F)F", "cid": 9556, "name": "Compound_9556", "mw": 289.15 }, { "smiles": "[B-](F)(F)(F)F.CCC[N+](CCC)(CCC)CCC", "cid": 9558, "name": "Compound_9558", "mw": 273.17 }, { "smiles": "CC(=CC(=O)OC)OP(=O)(OC)OC", "cid": 9560, "name": "Compound_9560", "mw": 224.15 }, { "smiles": "C(C(C(F)(F)F)Cl)Cl", "cid": 9561, "name": "Compound_9561", "mw": 166.96 }, { "smiles": "CC12C[C@@H]([C@]3(C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC43C)F)O", "cid": 9562, "name": "Compound_9562", "mw": 378.44 }, { "smiles": "CC(=O)OCC(=O)C1(CCC2C1(C[C@@H]([C@]3(C2CCC4=CC(=O)C=CC43C)F)O)C)O", "cid": 9563, "name": "Compound_9563", "mw": 420.48 }, { "smiles": "CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)N", "cid": 9564, "name": "Compound_9564", "mw": 271.34 }, { "smiles": "COCCOC1=CN=C(N=C1)NS(=O)(=O)C2=CC=CC=C2", "cid": 9565, "name": "Compound_9565", "mw": 309.35 }, { "smiles": "C(CF)OC(C(Cl)(Cl)Cl)Cl", "cid": 9566, "name": "Compound_9566", "mw": 229.89 }, { "smiles": "CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3Cl", "cid": 9567, "name": "Compound_9567", "mw": 270.72 }, { "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C.Cl", "cid": 9568, "name": "Compound_9568", "mw": 305.85 }, { "smiles": "C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O", "cid": 9569, "name": "Compound_9569", "mw": 1188.4 }, { "smiles": "CSC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O", "cid": 9570, "name": "Compound_9570", "mw": 298.32 }, { "smiles": "C1=CC=C(C(=C1)CC(C(=O)O)N)N(CCCl)CCCl", "cid": 9571, "name": "Compound_9571", "mw": 305.2 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2NC(=O)OCCF", "cid": 9573, "name": "Compound_9573", "mw": 233.24 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2F)F)F", "cid": 9574, "name": "Compound_9574", "mw": 279.26 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)F", "cid": 9575, "name": "Compound_9575", "mw": 241.26 }, { "smiles": "CN(C)CC1=CNC2=C1C=C(C=C2)F", "cid": 9576, "name": "Compound_9576", "mw": 192.24 }, { "smiles": "C1=CC2=C(C=C1F)C(=CN2)CC(C(=O)O)N", "cid": 9577, "name": "Compound_9577", "mw": 222.22 }, { "smiles": "C1(=C(C(=C(C(=C1F)F)Br)F)F)F", "cid": 9578, "name": "Compound_9578", "mw": 246.96 }, { "smiles": "C1(=C(C(=C(C(=C1F)F)Cl)F)F)F", "cid": 9579, "name": "Compound_9579", "mw": 202.51 }, { "smiles": "C1=CC=C(C(=C1)CCl)F", "cid": 9580, "name": "Compound_9580", "mw": 144.58 }, { "smiles": "C[C@@H]([C@H](C1=CC=CC=C1)O)NC.Cl", "cid": 9581, "name": "Compound_9581", "mw": 201.7 }, { "smiles": "C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)F)F", "cid": 9582, "name": "Compound_9582", "mw": 218.2 }, { "smiles": "C1=CC=C(C(=C1)F)Cl", "cid": 9583, "name": "Compound_9583", "mw": 130.55 }, { "smiles": "C1=CC=C(C(=C1)N)F", "cid": 9584, "name": "Compound_9584", "mw": 111.12 }, { "smiles": "CCNCC(C1=CC(=CC=C1)F)O.Br", "cid": 9585, "name": "Compound_9585", "mw": 264.14 }, { "smiles": "CCNCC(C1=CC(=CC=C1)F)O", "cid": 9586, "name": "Compound_9586", "mw": 183.23 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=C(C=CC(=C2)F)F", "cid": 9587, "name": "Compound_9587", "mw": 261.27 }, { "smiles": "C1=CC(=CC=C1F)S(=O)(=O)Cl", "cid": 9588, "name": "Compound_9588", "mw": 194.61 }, { "smiles": "CC(=O)C1=CN=CC=C1", "cid": 9589, "name": "Compound_9589", "mw": 121.14 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])F", "cid": 9590, "name": "Compound_9590", "mw": 141.1 }, { "smiles": "C1=CC=C(C=C1)CF", "cid": 9591, "name": "Compound_9591", "mw": 110.13 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC(=CC(=C2)F)F", "cid": 9592, "name": "Compound_9592", "mw": 261.27 }, { "smiles": "C1=CC(=CC=C1NC(=O)CF)Br", "cid": 9593, "name": "Compound_9593", "mw": 232.05 }, { "smiles": "CC(=O)NC1=CC(=CC=C1)F", "cid": 9594, "name": "Compound_9594", "mw": 153.16 }, { "smiles": "CC(=O)NC1=CC=CC(=C1)C(F)(F)F", "cid": 9595, "name": "Compound_9595", "mw": 203.16 }, { "smiles": "C1=CC=C(C=C1)NCC(F)(F)F", "cid": 9596, "name": "Compound_9596", "mw": 175.15 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)F)F", "cid": 9597, "name": "Compound_9597", "mw": 261.27 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC(=C(C=C2)F)F", "cid": 9598, "name": "Compound_9598", "mw": 261.27 }, { "smiles": "CCN(CC)CCOC(=O)COC1=CC=C(C=C1)F.Cl", "cid": 9599, "name": "Compound_9599", "mw": 305.78 }, { "smiles": "CCN(CC)CCOC(=O)COC1=CC=C(C=C1)F", "cid": 9600, "name": "Compound_9600", "mw": 269.32 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)F", "cid": 9601, "name": "Compound_9601", "mw": 153.16 }, { "smiles": "C1=CC(=CC=C1CCl)F", "cid": 9602, "name": "Compound_9602", "mw": 144.58 }, { "smiles": "CC1=CC=C(C=C1)F", "cid": 9603, "name": "Compound_9603", "mw": 110.13 }, { "smiles": "C1=CC(=CC=C1F)Cl", "cid": 9604, "name": "Compound_9604", "mw": 130.55 }, { "smiles": "C1=CC(=CC=C1F)I", "cid": 9605, "name": "Compound_9605", "mw": 222.0 }, { "smiles": "CC1=CC(=CC=C1)F", "cid": 9606, "name": "Compound_9606", "mw": 110.13 }, { "smiles": "CCOC(=O)CC(=O)CCCCCCCCCF", "cid": 9607, "name": "Compound_9607", "mw": 260.35 }, { "smiles": "CC(=C)C(=O)OCC(F)(F)F", "cid": 9608, "name": "Compound_9608", "mw": 168.11 }, { "smiles": "CCSCC", "cid": 9609, "name": "Compound_9609", "mw": 90.19 }, { "smiles": "C(CN)C#N.C(=CC(=O)O)C(=O)O", "cid": 9610, "name": "Compound_9610", "mw": 186.17 }, { "smiles": "CCOC(=O)CCCCCCCCCF", "cid": 9611, "name": "Compound_9611", "mw": 218.31 }, { "smiles": "C#CCCCCCF", "cid": 9612, "name": "Compound_9612", "mw": 114.16 }, { "smiles": "C(CCF)CN=C=O", "cid": 9613, "name": "Compound_9613", "mw": 117.12 }, { "smiles": "C(CCCN)CCCF", "cid": 9614, "name": "Compound_9614", "mw": 133.21 }, { "smiles": "COCCCCCCF", "cid": 9615, "name": "Compound_9615", "mw": 134.19 }, { "smiles": "C(CCCC(=O)O)CCCF", "cid": 9616, "name": "Compound_9616", "mw": 162.2 }, { "smiles": "C(CCCCCCBr)CCCCCF", "cid": 9617, "name": "Compound_9617", "mw": 267.23 }, { "smiles": "C(CCCCCCF)CCCCCF", "cid": 9618, "name": "Compound_9618", "mw": 206.32 }, { "smiles": "C(CCCCCCF)CCCCCO", "cid": 9619, "name": "Compound_9619", "mw": 204.33 }, { "smiles": "B(F)(F)F.COC", "cid": 9621, "name": "Compound_9621", "mw": 113.88 }, { "smiles": "C(=O)(F)Cl", "cid": 9622, "name": "Compound_9622", "mw": 82.46 }, { "smiles": "C(=O)(F)F", "cid": 9623, "name": "Compound_9623", "mw": 66.01 }, { "smiles": "C(F)(Cl)(Cl)Br", "cid": 9624, "name": "Compound_9624", "mw": 181.82 }, { "smiles": "C(F)(F)(Cl)Br", "cid": 9625, "name": "Compound_9625", "mw": 165.36 }, { "smiles": "CC(C)(C)F", "cid": 9626, "name": "Compound_9626", "mw": 76.11 }, { "smiles": "C[Si](C)(F)F", "cid": 9627, "name": "Compound_9627", "mw": 96.15 }, { "smiles": "C(C(F)(F)Br)(F)Cl", "cid": 9628, "name": "Compound_9628", "mw": 197.38 }, { "smiles": "C(=O)(C(Cl)(Cl)Cl)F", "cid": 9629, "name": "Compound_9629", "mw": 165.38 }, { "smiles": "C(C(F)(F)Cl)(Cl)Cl", "cid": 9630, "name": "Compound_9630", "mw": 169.39 }, { "smiles": "C(C(F)(F)Cl)(F)Cl", "cid": 9631, "name": "Compound_9631", "mw": 152.93 }, { "smiles": "C(C(F)(F)Cl)(F)F", "cid": 9632, "name": "Compound_9632", "mw": 136.47 }, { "smiles": "C(C(F)(F)F)(F)F", "cid": 9633, "name": "Compound_9633", "mw": 120.02 }, { "smiles": "C(C(F)(Cl)Br)(F)(F)Br", "cid": 9634, "name": "Compound_9634", "mw": 276.28 }, { "smiles": "C(C(Cl)(Cl)Cl)(F)(F)F", "cid": 9635, "name": "Compound_9635", "mw": 187.37 }, { "smiles": "C(C(F)(F)I)(F)(F)F", "cid": 9636, "name": "Compound_9636", "mw": 245.92 }, { "smiles": "C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F", "cid": 9637, "name": "Compound_9637", "mw": 350.05 }, { "smiles": "C(C(C(F)(F)F)(F)F)(C(F)(F)F)(F)F", "cid": 9638, "name": "Compound_9638", "mw": 238.02 }, { "smiles": "C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F", "cid": 9639, "name": "Compound_9639", "mw": 338.04 }, { "smiles": "C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "cid": 9640, "name": "Compound_9640", "mw": 300.04 }, { "smiles": "C(C(C(C(C(F)F)(F)F)(F)F)(F)F)O", "cid": 9641, "name": "Compound_9641", "mw": 232.07 }, { "smiles": "CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C", "cid": 9642, "name": "Compound_9642", "mw": 494.53 }, { "smiles": "C1(C(C(C1(F)Cl)(F)Cl)(F)F)(F)F", "cid": 9643, "name": "Compound_9643", "mw": 232.94 }, { "smiles": "CCOC(=O)C(C(C(F)(F)F)(F)F)(F)F", "cid": 9644, "name": "Compound_9644", "mw": 242.09 }, { "smiles": "CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@@H]1CC5=C3C(=C(C=C5)O)O4)O.Cl", "cid": 9645, "name": "Compound_9645", "mw": 337.8 }, { "smiles": "CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@@H]1CC5=C3C(=C(C=C5)O)O4)O", "cid": 9646, "name": "Compound_9646", "mw": 301.34 }, { "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4(C3CCC4=O)C)O)F", "cid": 9647, "name": "Compound_9647", "mw": 320.4 }, { "smiles": "CC(CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4", "cid": 9648, "name": "Compound_9648", "mw": 392.54 }, { "smiles": "COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7C4N2C(=O)CC7OCC=C6C5)OC", "cid": 9649, "name": "Compound_9649", "mw": 394.47 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C2=CC=CC=C2)CC", "cid": 9650, "name": "Compound_9650", "mw": 260.29 }, { "smiles": "CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O", "cid": 9651, "name": "Compound_9651", "mw": 287.36 }, { "smiles": "C[N+](C)(C)CCC(C1=CC=CC=C1)(C2=CC=CS2)O.[I-]", "cid": 9652, "name": "Compound_9652", "mw": 403.33 }, { "smiles": "C[N+](C)(C)CC1CCCCC1(C2=CC=C(C=C2)Cl)O.[I-]", "cid": 9654, "name": "Compound_9654", "mw": 409.74 }, { "smiles": "CC=CC(CC[N+](C)(C)C)(C1=CC=C(C=C1)OC)O.[I-]", "cid": 9656, "name": "Compound_9656", "mw": 391.29 }, { "smiles": "C(C(F)(F)F)(OC(C(F)(F)F)(F)F)(F)F", "cid": 9658, "name": "Compound_9658", "mw": 254.02 }, { "smiles": "CCCCOC(C(F)F)(F)F", "cid": 9659, "name": "Compound_9659", "mw": 174.14 }, { "smiles": "CC[Si](CC)(CC)F", "cid": 9660, "name": "Compound_9660", "mw": 134.27 }, { "smiles": "C#CCC1(CCCCC1)OC(=O)N", "cid": 9661, "name": "Compound_9661", "mw": 181.23 }, { "smiles": "C(=C(F)Cl)F", "cid": 9662, "name": "Compound_9662", "mw": 98.48 }, { "smiles": "C(C(=O)Cl)F", "cid": 9663, "name": "Compound_9663", "mw": 96.49 }, { "smiles": "C(=C(F)F)Cl", "cid": 9664, "name": "Compound_9664", "mw": 98.48 }, { "smiles": "C(=C(F)F)F", "cid": 9665, "name": "Compound_9665", "mw": 82.02 }, { "smiles": "C(C(Cl)Cl)(F)Cl", "cid": 9666, "name": "Compound_9666", "mw": 151.4 }, { "smiles": "C(C(F)F)(F)F", "cid": 9667, "name": "Compound_9667", "mw": 102.03 }, { "smiles": "C(=O)(C(=O)F)F", "cid": 9668, "name": "Compound_9668", "mw": 94.02 }, { "smiles": "C[C@@H]1[C@H]2CC3=C([C@@]1(CCN2CC=C(C)C)C)C=C(C=C3)O", "cid": 9669, "name": "Compound_9669", "mw": 285.43 }, { "smiles": "C[N+](C)(C)CCC(CC=C)(C1=CC=C(C=C1)F)O.[I-]", "cid": 9670, "name": "Compound_9670", "mw": 379.26 }, { "smiles": "COC(=C(C(F)(F)F)C(F)(F)F)F", "cid": 9672, "name": "Compound_9672", "mw": 212.06 }, { "smiles": "COC(=O)C(C(F)(F)F)C(F)(F)F", "cid": 9673, "name": "Compound_9673", "mw": 210.07 }, { "smiles": "CCOC(=C(C(F)(F)F)C(F)(F)F)F", "cid": 9674, "name": "Compound_9674", "mw": 226.09 }, { "smiles": "CC(CCCNCC(=O)O)C1CCC2[C@@]1([C@H](CC3C2CC[C@H]4[C@]3(CC[C@H](C4)O)C)O)C", "cid": 9675, "name": "Compound_9675", "mw": 435.65 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=CON=C5C4)C", "cid": 9676, "name": "Compound_9676", "mw": 329.48 }, { "smiles": "CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C", "cid": 9677, "name": "Compound_9677", "mw": 428.66 }, { "smiles": "C(=C(C(F)(F)F)F)(C(F)(F)F)F", "cid": 9678, "name": "Compound_9678", "mw": 200.03 }, { "smiles": "C1=NC(=C(N1)C(=O)N)N", "cid": 9679, "name": "Compound_9679", "mw": 126.12 }, { "smiles": "CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C", "cid": 9681, "name": "Compound_9681", "mw": 353.47 }, { "smiles": "C[N+](C)(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.[I-]", "cid": 9682, "name": "Compound_9682", "mw": 460.81 }, { "smiles": "CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)O)O", "cid": 9684, "name": "Compound_9684", "mw": 288.39 }, { "smiles": "CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)O)O", "cid": 9685, "name": "Compound_9685", "mw": 286.37 }, { "smiles": "CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)OC)O", "cid": 9686, "name": "Compound_9686", "mw": 300.4 }, { "smiles": "CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)OC(=O)CCC", "cid": 9687, "name": "Compound_9687", "mw": 469.39 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=O)C=CC2=O", "cid": 9688, "name": "Compound_9688", "mw": 184.19 }, { "smiles": "C1=CC=C(C=C1)CN2C3=CC=CC=CC3=NC2=O", "cid": 9689, "name": "Compound_9689", "mw": 236.27 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)NC(=O)C(F)(F)F", "cid": 9690, "name": "Compound_9690", "mw": 277.24 }, { "smiles": "CCCCC[C@@H](C=C[C@H]1[C@@H](CC(=O)[C@@H]1CC=CCCCC(=O)O)O)O", "cid": 9691, "name": "Compound_9691", "mw": 352.47 }, { "smiles": "C1=CC=C(C(=C1)C(=O)CCN)N", "cid": 9692, "name": "Compound_9692", "mw": 164.21 }, { "smiles": "CC1=C(C(=CC=C1)C)OC(C)C[N+](C)(C)C.O.[Cl-]", "cid": 9693, "name": "Compound_9693", "mw": 275.82 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)O", "cid": 9695, "name": "Compound_9695", "mw": 239.27 }, { "smiles": "C1=C(C(=C(C(=C1F)F)F)F)F", "cid": 9696, "name": "Compound_9696", "mw": 168.06 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])N)F)F", "cid": 9697, "name": "Compound_9697", "mw": 174.11 }, { "smiles": "CC1=C(C2=C(CCC(O2)(C)CCCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C", "cid": 9698, "name": "Compound_9698", "mw": 444.74 }, { "smiles": "CCN(CC)C(=O)CF", "cid": 9699, "name": "Compound_9699", "mw": 133.17 }, { "smiles": "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O", "cid": 9700, "name": "Compound_9700", "mw": 322.21 }, { "smiles": "CC(C(C1=CC=C(C=C1)O)O)NC", "cid": 9701, "name": "Compound_9701", "mw": 181.23 }, { "smiles": "CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)N(C)C", "cid": 9702, "name": "Compound_9702", "mw": 240.35 }, { "smiles": "CC(C)NC(=O)C1=CC=C(C=C1)CNNC.Cl", "cid": 9703, "name": "Compound_9703", "mw": 257.76 }, { "smiles": "C1CC(CCC1CNCC2=CC=CC=C2Cl)CNCC3=CC=CC=C3Cl.Cl.Cl", "cid": 9704, "name": "Compound_9704", "mw": 464.31 }, { "smiles": "C1CC(CCC1CNCC2=CC=CC=C2Cl)CNCC3=CC=CC=C3Cl", "cid": 9705, "name": "Compound_9705", "mw": 391.39 }, { "smiles": "C1=CC=C(C(=C1)F)F", "cid": 9706, "name": "Compound_9706", "mw": 114.09 }, { "smiles": "C1=CC=C(C(=C1)O)F", "cid": 9707, "name": "Compound_9707", "mw": 112.1 }, { "smiles": "C1=CC(=C(C=C1N)Cl)F", "cid": 9708, "name": "Compound_9708", "mw": 145.56 }, { "smiles": "C1=CC(=C(C=C1F)F)N", "cid": 9709, "name": "Compound_9709", "mw": 129.11 }, { "smiles": "CC(C)S[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O", "cid": 9711, "name": "Compound_9711", "mw": 238.3 }, { "smiles": "C1=CC=C(C=C1)[Si](F)(F)F", "cid": 9712, "name": "Compound_9712", "mw": 162.19 }, { "smiles": "C1(=NC(=NC(=N1)F)F)C(F)(F)F", "cid": 9713, "name": "Compound_9713", "mw": 185.05 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)C(F)(F)F", "cid": 9714, "name": "Compound_9714", "mw": 255.2 }, { "smiles": "C1(=NC(=NC(=N1)C(F)(F)F)C(F)(F)F)C(F)(F)F", "cid": 9715, "name": "Compound_9715", "mw": 285.07 }, { "smiles": "C1=CC=C(C=C1)[As](F)F", "cid": 9716, "name": "Compound_9716", "mw": 190.02 }, { "smiles": "C1=CC=C(C=C1)[N+]#N.F[P-](F)(F)(F)(F)F", "cid": 9717, "name": "Compound_9717", "mw": 250.08 }, { "smiles": "C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)Cl", "cid": 9719, "name": "Compound_9719", "mw": 349.14 }, { "smiles": "C1=CC(=CC(=C1)NC2=CC=C(C=C2)[N+](=O)[O-])C(F)(F)F", "cid": 9720, "name": "Compound_9720", "mw": 282.22 }, { "smiles": "C1=CC=C(C=C1)SC(=O)CF", "cid": 9721, "name": "Compound_9721", "mw": 170.21 }, { "smiles": "C1=CC=C(C=C1)NC(=O)OCC(F)(F)F", "cid": 9722, "name": "Compound_9722", "mw": 219.16 }, { "smiles": "C1CCC(=NNC(=O)C(=O)NN=C2CCCCC2)CC1", "cid": 9723, "name": "Compound_9723", "mw": 278.36 }, { "smiles": "C[N+](C)(C)CCOC1=CC=CC=C1.[Br-]", "cid": 9724, "name": "Compound_9724", "mw": 260.18 }, { "smiles": "C1=CC(=CC=C1NC(=O)CF)[N+](=O)[O-]", "cid": 9726, "name": "Compound_9726", "mw": 198.15 }, { "smiles": "CNCCC1=CC=C(C=C1)O", "cid": 9727, "name": "Compound_9727", "mw": 151.21 }, { "smiles": "CCOC(=O)C=CCF", "cid": 9728, "name": "Compound_9728", "mw": 132.13 }, { "smiles": "C(CC(=O)OCCCl)CF", "cid": 9729, "name": "Compound_9729", "mw": 168.59 }, { "smiles": "C(CC(=O)OCCF)CF", "cid": 9730, "name": "Compound_9730", "mw": 152.14 }, { "smiles": "C1=CC(=CC=C1N)F", "cid": 9731, "name": "Compound_9731", "mw": 111.12 }, { "smiles": "C1=CC(=CC=C1O)F", "cid": 9732, "name": "Compound_9732", "mw": 112.1 }, { "smiles": "CC(C)CNC(=O)CF", "cid": 9733, "name": "Compound_9733", "mw": 133.17 }, { "smiles": "C(=CC(=O)[O-])C(=O)[O-].[Na+].[Na+]", "cid": 9734, "name": "Compound_9734", "mw": 160.04 }, { "smiles": "C(CCC(=O)O)CCF", "cid": 9736, "name": "Compound_9736", "mw": 134.15 }, { "smiles": "C(CF)O", "cid": 9737, "name": "Compound_9737", "mw": 64.06 }, { "smiles": "CC(C)NP(=O)(NC(C)C)F", "cid": 9738, "name": "Compound_9738", "mw": 182.18 }, { "smiles": "C(CCS(=O)(=O)Cl)CF", "cid": 9739, "name": "Compound_9739", "mw": 174.62 }, { "smiles": "C(C#N)C(=O)O", "cid": 9740, "name": "Compound_9740", "mw": 85.06 }, { "smiles": "C1=CC(=CC(=C1)F)F", "cid": 9741, "name": "Compound_9741", "mw": 114.09 }, { "smiles": "C1=CC(=CC(=C1)F)N", "cid": 9742, "name": "Compound_9742", "mw": 111.12 }, { "smiles": "C1=CC(=CC(=C1)F)O", "cid": 9743, "name": "Compound_9743", "mw": 112.1 }, { "smiles": "CCOC(=O)CC(=O)CF", "cid": 9744, "name": "Compound_9744", "mw": 148.13 }, { "smiles": "C1=C(C=C(C=C1F)F)F", "cid": 9745, "name": "Compound_9745", "mw": 132.08 }, { "smiles": "C1=CC=NC(=C1)F", "cid": 9746, "name": "Compound_9746", "mw": 97.09 }, { "smiles": "C(CCCS(=O)(=O)Cl)CCF", "cid": 9747, "name": "Compound_9747", "mw": 202.68 }, { "smiles": "C(CCCS(=O)(=O)F)CCF", "cid": 9748, "name": "Compound_9748", "mw": 186.22 }, { "smiles": "CCOC(=O)CNC(=O)CF", "cid": 9749, "name": "Compound_9749", "mw": 163.15 }, { "smiles": "C(C[C@@H](C(=O)O)N)CNC(=O)N", "cid": 9750, "name": "Compound_9750", "mw": 175.19 }, { "smiles": "C(COC(=O)CF)OC(=O)CF", "cid": 9751, "name": "Compound_9751", "mw": 182.12 }, { "smiles": "C(CCF)C[N+](=O)[O-]", "cid": 9752, "name": "Compound_9752", "mw": 121.11 }, { "smiles": "C(CCF)CF", "cid": 9753, "name": "Compound_9753", "mw": 94.1 }, { "smiles": "C(CCI)CF", "cid": 9754, "name": "Compound_9754", "mw": 202.01 }, { "smiles": "C(CCF)CO", "cid": 9755, "name": "Compound_9755", "mw": 92.11 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].[Ni+2]", "cid": 9756, "name": "Compound_9756", "mw": 176.78 }, { "smiles": "CC(=O)NCCCCF", "cid": 9757, "name": "Compound_9757", "mw": 133.17 }, { "smiles": "CC(=O)OCCCCF", "cid": 9758, "name": "Compound_9758", "mw": 134.15 }, { "smiles": "CC(=O)SCCCCF", "cid": 9759, "name": "Compound_9759", "mw": 150.22 }, { "smiles": "CCCCCCF", "cid": 9760, "name": "Compound_9760", "mw": 104.17 }, { "smiles": "C=CCCCCF", "cid": 9761, "name": "Compound_9761", "mw": 102.15 }, { "smiles": "C#CCCCCF", "cid": 9762, "name": "Compound_9762", "mw": 100.14 }, { "smiles": "C(COCCF)O", "cid": 9763, "name": "Compound_9763", "mw": 108.11 }, { "smiles": "CCOC(=O)CCCCCCCCCCCF", "cid": 9764, "name": "Compound_9764", "mw": 246.37 }, { "smiles": "C(CCCBr)CCF", "cid": 9765, "name": "Compound_9765", "mw": 183.06 }, { "smiles": "C(CCCI)CCF", "cid": 9766, "name": "Compound_9766", "mw": 230.06 }, { "smiles": "C(CCC#N)CCF", "cid": 9767, "name": "Compound_9767", "mw": 115.15 }, { "smiles": "C(CCCF)CCO", "cid": 9768, "name": "Compound_9768", "mw": 120.17 }, { "smiles": "C(CCC=O)CCF", "cid": 9769, "name": "Compound_9769", "mw": 118.15 }, { "smiles": "COCCCCCF", "cid": 9770, "name": "Compound_9770", "mw": 120.17 }, { "smiles": "C(COCCOCCF)O", "cid": 9771, "name": "Compound_9771", "mw": 152.16 }, { "smiles": "C(C(F)(F)F)N.Cl", "cid": 9772, "name": "Compound_9772", "mw": 135.52 }, { "smiles": "C(C(F)(F)F)N", "cid": 9773, "name": "Compound_9773", "mw": 99.06 }, { "smiles": "CC(C(F)(F)F)O", "cid": 9774, "name": "Compound_9774", "mw": 114.07 }, { "smiles": "C(C(F)(Cl)Cl)(F)(F)F", "cid": 9775, "name": "Compound_9775", "mw": 170.92 }, { "smiles": "C(C(C(C(F)(F)F)(F)F)(F)F)O", "cid": 9776, "name": "Compound_9776", "mw": 200.05 }, { "smiles": "C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O", "cid": 9777, "name": "Compound_9777", "mw": 214.04 }, { "smiles": "C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "cid": 9778, "name": "Compound_9778", "mw": 370.05 }, { "smiles": "C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O", "cid": 9779, "name": "Compound_9779", "mw": 432.1 }, { "smiles": "C(C(C(C(F)(F)F)(F)F)(F)F)N=C=O", "cid": 9780, "name": "Compound_9780", "mw": 225.06 }, { "smiles": "CC1CC2C3CCC(C3(CC(C2(C4(C1=CC(=O)CC4)C)F)O)C)C(=O)C", "cid": 9781, "name": "Compound_9781", "mw": 362.49 }, { "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C", "cid": 9782, "name": "Compound_9782", "mw": 392.47 }, { "smiles": "COC(=O)C(C(F)(F)F)(F)F", "cid": 9783, "name": "Compound_9783", "mw": 178.06 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2=CC(=CC=C2)Cl", "cid": 9784, "name": "Compound_9784", "mw": 266.68 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)O", "cid": 9785, "name": "Compound_9785", "mw": 248.24 }, { "smiles": "C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)F", "cid": 9786, "name": "Compound_9786", "mw": 369.03 }, { "smiles": "C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 9787, "name": "Compound_9787", "mw": 1313.43 }, { "smiles": "C(C(=O)O)(F)F", "cid": 9788, "name": "Compound_9788", "mw": 96.03 }, { "smiles": "C=C(C#N)C(F)(F)F", "cid": 9789, "name": "Compound_9789", "mw": 121.06 }, { "smiles": "CC(C(CCl)Cl)(F)F", "cid": 9790, "name": "Compound_9790", "mw": 162.99 }, { "smiles": "CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4=O)C", "cid": 9791, "name": "Compound_9791", "mw": 300.4 }, { "smiles": "CC1C[C@]2(C(=CC1=O)CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F)C", "cid": 9792, "name": "Compound_9792", "mw": 394.48 }, { "smiles": "C[C@@H]1CC2C3CCC4=CC(=O)C=CC4([C@]3(C(CC2(C1C(=O)CO)C)O)F)C", "cid": 9793, "name": "Compound_9793", "mw": 376.47 }, { "smiles": "CCOC(=O)C(F)(F)F", "cid": 9794, "name": "Compound_9794", "mw": 142.08 }, { "smiles": "C1=CC=C(C(=C1)C(F)(F)F)[N+](=O)[O-]", "cid": 9795, "name": "Compound_9795", "mw": 191.11 }, { "smiles": "C1=CC(=C(C(=C1)F)C(=O)O)F", "cid": 9796, "name": "Compound_9796", "mw": 158.1 }, { "smiles": "C1=CC2=C3C(=C1)C4=C(C5=CC=CC(=C53)C=C2)C6=CC=CC7=C6C8=C(C=CC=C84)C=C7", "cid": 9797, "name": "Compound_9797", "mw": 376.46 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C4=C2C5=CC=CC6=C5C7=C(C=CC=C74)C=C6", "cid": 9798, "name": "Compound_9798", "mw": 352.44 }, { "smiles": "C[C@@H]1CC2C3C[C@@H](C4=CC(=O)CCC4(C3C(CC2([C@]1(C(=O)CO)O)C)O)C)F", "cid": 9799, "name": "Compound_9799", "mw": 394.48 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl", "cid": 9800, "name": "Compound_9800", "mw": 598.17 }, { "smiles": "CC(CC1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 9801, "name": "Compound_9801", "mw": 329.49 }, { "smiles": "C1C2=C(C=CC(=C2)NC(=O)C(F)(F)F)C3=C1C=C(C=C3)NC(=O)C(F)(F)F", "cid": 9802, "name": "Compound_9802", "mw": 388.27 }, { "smiles": "CC[N+](CC)(CC)CCOC(=O)C1=C(C(=C(C=C1)OC)OC)OC.CC1=CC=C(C=C1)S(=O)(=O)[O-]", "cid": 9803, "name": "Compound_9803", "mw": 511.64 }, { "smiles": "C1(=C(C(=C(C(=C1F)F)F)F)F)F", "cid": 9805, "name": "Compound_9805", "mw": 186.05 }, { "smiles": "C1=CC=C(C(=C1)C(F)(F)F)Br", "cid": 9806, "name": "Compound_9806", "mw": 225.01 }, { "smiles": "C1=CC=C(C(=C1)C(F)(F)F)F", "cid": 9807, "name": "Compound_9807", "mw": 164.1 }, { "smiles": "C1=CC=C(C(=C1)C(=O)Cl)F", "cid": 9808, "name": "Compound_9808", "mw": 158.56 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C(F)(F)F", "cid": 9809, "name": "Compound_9809", "mw": 270.55 }, { "smiles": "CN(C)CCN(CC1=CC=C(C=C1)F)C2=CC=CC=N2", "cid": 9810, "name": "Compound_9810", "mw": 273.36 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)F)F", "cid": 9811, "name": "Compound_9811", "mw": 190.19 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)F", "cid": 9812, "name": "Compound_9812", "mw": 229.25 }, { "smiles": "CC(=O)NC1=C(C=CC(=C1)Cl)F", "cid": 9813, "name": "Compound_9813", "mw": 187.6 }, { "smiles": "C1=CC2=C(C=C1C(F)(F)F)NC(=N2)C(F)(F)F", "cid": 9814, "name": "Compound_9814", "mw": 254.13 }, { "smiles": "C(=C(C(F)(F)F)Cl)C(F)(F)F", "cid": 9815, "name": "Compound_9815", "mw": 198.49 }, { "smiles": "C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])O", "cid": 9816, "name": "Compound_9816", "mw": 207.11 }, { "smiles": "C1=CC(=CC(=C1)Br)C(F)(F)F", "cid": 9817, "name": "Compound_9817", "mw": 225.01 }, { "smiles": "C1=CC=C(C(=C1)C(F)(F)F)C(F)(F)F", "cid": 9818, "name": "Compound_9818", "mw": 214.11 }, { "smiles": "C1=CC(=CC(=C1)S(=O)(=O)F)N=C=O", "cid": 9819, "name": "Compound_9819", "mw": 201.18 }, { "smiles": "C[N+](C)(CC=C)C1=CC=C(C=C1)CCC(=O)CCC2=CC=C(C=C2)[N+](C)(C)CC=C.[Br-].[Br-]", "cid": 9820, "name": "Compound_9820", "mw": 566.42 }, { "smiles": "C1=CC(=CC=C1C(F)(F)F)[N+](=O)[O-]", "cid": 9821, "name": "Compound_9821", "mw": 191.11 }, { "smiles": "CC1=CC(=NN1)C(=O)O", "cid": 9822, "name": "Compound_9822", "mw": 126.11 }, { "smiles": "C1=CC(=CC(=C1)F)[N+](=O)[O-]", "cid": 9823, "name": "Compound_9823", "mw": 141.1 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)CCl", "cid": 9824, "name": "Compound_9824", "mw": 351.86 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])F)O", "cid": 9825, "name": "Compound_9825", "mw": 157.1 }, { "smiles": "C1=CC(=CC=C1C(CN)O)F.Cl", "cid": 9826, "name": "Compound_9826", "mw": 191.63 }, { "smiles": "C1=CC(=CC=C1C(CN)O)F", "cid": 9827, "name": "Compound_9827", "mw": 155.17 }, { "smiles": "CC(=O)C1=CC=C(C=C1)F", "cid": 9828, "name": "Compound_9828", "mw": 138.14 }, { "smiles": "C1=CC=C(C=C1)OC(=O)CF", "cid": 9829, "name": "Compound_9829", "mw": 154.14 }, { "smiles": "C1=CC(=CC=C1NC(=O)C(F)(F)F)Cl", "cid": 9830, "name": "Compound_9830", "mw": 223.58 }, { "smiles": "CC1=CC=C(C=C1)NC(=O)CF", "cid": 9831, "name": "Compound_9831", "mw": 167.18 }, { "smiles": "C1=CC(=CC=C1NC(=O)CF)Cl", "cid": 9832, "name": "Compound_9832", "mw": 187.6 }, { "smiles": "C1=CC(=CC=C1NC(=O)CF)F", "cid": 9833, "name": "Compound_9833", "mw": 171.15 }, { "smiles": "C1=CC(=CC(=C1)F)N=C=S", "cid": 9834, "name": "Compound_9834", "mw": 153.18 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=NN(CCO)C(=O)N", "cid": 9835, "name": "Compound_9835", "mw": 242.19 }, { "smiles": "C1=CC(=CC=C1CSC2=CC=C(C=C2)F)Cl", "cid": 9836, "name": "Compound_9836", "mw": 252.74 }, { "smiles": "C1=CC(=CC=C1CC(=O)O)F", "cid": 9837, "name": "Compound_9837", "mw": 154.14 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(F)(F)F", "cid": 9838, "name": "Compound_9838", "mw": 293.29 }, { "smiles": "CC(C)OC(=O)CF", "cid": 9839, "name": "Compound_9839", "mw": 120.12 }, { "smiles": "C(CF)OC(=O)OCCF", "cid": 9840, "name": "Compound_9840", "mw": 154.11 }, { "smiles": "COC(=O)CCCF", "cid": 9841, "name": "Compound_9841", "mw": 120.12 }, { "smiles": "C=CCOC(=O)CF", "cid": 9842, "name": "Compound_9842", "mw": 118.11 }, { "smiles": "C(CCl)SC(=O)CF", "cid": 9843, "name": "Compound_9843", "mw": 156.61 }, { "smiles": "C=COCC(F)(F)F", "cid": 9844, "name": "Compound_9844", "mw": 126.08 }, { "smiles": "C(=O)(C(F)(F)F)OC(=O)C(F)(F)F", "cid": 9845, "name": "Compound_9845", "mw": 210.03 }, { "smiles": "C(CCC(=O)OCCF)CCBr", "cid": 9846, "name": "Compound_9846", "mw": 241.1 }, { "smiles": "C(C=CCF)F", "cid": 9847, "name": "Compound_9847", "mw": 92.09 }, { "smiles": "C(CC#N)CF", "cid": 9848, "name": "Compound_9848", "mw": 87.1 }, { "smiles": "CCCCCCC(F)F", "cid": 9849, "name": "Compound_9849", "mw": 136.19 }, { "smiles": "C(CN=C=O)CF", "cid": 9850, "name": "Compound_9850", "mw": 103.1 }, { "smiles": "CCOC(=O)CCCCCCCCCCCCCCCF", "cid": 9851, "name": "Compound_9851", "mw": 302.47 }, { "smiles": "C(CCCF)CC[N+](=O)[O-]", "cid": 9852, "name": "Compound_9852", "mw": 149.16 }, { "smiles": "C(CCCS)CCF", "cid": 9853, "name": "Compound_9853", "mw": 136.23 }, { "smiles": "C#CCCCCCCF", "cid": 9854, "name": "Compound_9854", "mw": 128.19 }, { "smiles": "C(CCCO)CCCF", "cid": 9855, "name": "Compound_9855", "mw": 134.19 }, { "smiles": "C(CCCCF)CCCO", "cid": 9856, "name": "Compound_9856", "mw": 148.22 }, { "smiles": "C(CCCCCCCCC(=O)O)CCCCCCCCF", "cid": 9858, "name": "Compound_9858", "mw": 302.47 }, { "smiles": "C(CCCCCCCCF)CCCCCCCF", "cid": 9859, "name": "Compound_9859", "mw": 262.43 }, { "smiles": "C(CCCCCCCCCF)CCCCCCCCF", "cid": 9860, "name": "Compound_9860", "mw": 290.48 }, { "smiles": "C(CCCCCCCCCF)CCCCCCCCO", "cid": 9861, "name": "Compound_9861", "mw": 288.49 }, { "smiles": "CC(=CCCC(=O)C)C", "cid": 9862, "name": "Compound_9862", "mw": 126.2 }, { "smiles": "C[As](F)F", "cid": 9866, "name": "Compound_9866", "mw": 127.95 }, { "smiles": "CC(C)F", "cid": 9867, "name": "Compound_9867", "mw": 62.09 }, { "smiles": "CC(F)(F)F", "cid": 9868, "name": "Compound_9868", "mw": 84.04 }, { "smiles": "C[Si](C)(C)F", "cid": 9869, "name": "Compound_9869", "mw": 92.19 }, { "smiles": "COS(=O)(=O)F", "cid": 9870, "name": "Compound_9870", "mw": 114.1 }, { "smiles": "CC(=O)C(F)(F)F", "cid": 9871, "name": "Compound_9871", "mw": 112.05 }, { "smiles": "C(C(C(F)(F)F)(F)F)O", "cid": 9872, "name": "Compound_9872", "mw": 150.05 }, { "smiles": "C(C(C(C(C(F)(F)Br)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F", "cid": 9873, "name": "Compound_9873", "mw": 498.96 }, { "smiles": "CCOC(=O)C(C(C(C(=O)OCC)(F)F)(F)F)(F)F", "cid": 9874, "name": "Compound_9874", "mw": 296.16 }, { "smiles": "C[C@@H]1C[C@H]2C3C=C(C4=CC(=O)CCC4([C@H]3CCC2([C@]1(C(=O)C)OC(=O)C)C)C)Cl", "cid": 9875, "name": "Compound_9875", "mw": 418.96 }, { "smiles": "C(C([N+](=O)[O-])(F)Cl)([N+](=O)[O-])(F)F", "cid": 9876, "name": "Compound_9876", "mw": 208.48 }, { "smiles": "COC(C(F)Cl)(F)F", "cid": 9877, "name": "Compound_9877", "mw": 148.51 }, { "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O", "cid": 9878, "name": "Compound_9878", "mw": 376.47 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)Cl", "cid": 9879, "name": "Compound_9879", "mw": 266.68 }, { "smiles": "CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)OC(=O)C", "cid": 9880, "name": "Compound_9880", "mw": 416.95 }, { "smiles": "COC(=O)C([N+](=O)[O-])(F)F", "cid": 9881, "name": "Compound_9881", "mw": 155.06 }, { "smiles": "CCCC1(CCN(C1)C)C2=CC(=CC=C2)O", "cid": 9882, "name": "Compound_9882", "mw": 219.33 }, { "smiles": "C1(C(O1)(F)F)(C(F)(F)F)F", "cid": 9883, "name": "Compound_9883", "mw": 166.02 }, { "smiles": "COC(CCl)(F)F", "cid": 9884, "name": "Compound_9884", "mw": 130.52 }, { "smiles": "CC[N+](CC)(CC)CC.F[P-](F)(F)(F)(F)F", "cid": 9885, "name": "Compound_9885", "mw": 275.22 }, { "smiles": "CC[N+](CC)(CC)CCF.[Br-]", "cid": 9887, "name": "Compound_9887", "mw": 228.15 }, { "smiles": "CC(=O)CF", "cid": 9889, "name": "Compound_9889", "mw": 76.07 }, { "smiles": "C(C(F)F)F", "cid": 9890, "name": "Compound_9890", "mw": 84.04 }, { "smiles": "CN(C)C(=O)F", "cid": 9891, "name": "Compound_9891", "mw": 91.08 }, { "smiles": "COC(C(F)(F)F)O", "cid": 9892, "name": "Compound_9892", "mw": 130.07 }, { "smiles": "COC(=O)C(F)(F)F", "cid": 9893, "name": "Compound_9893", "mw": 128.05 }, { "smiles": "C(C(F)(F)F)(C(F)(F)F)Cl", "cid": 9894, "name": "Compound_9894", "mw": 186.48 }, { "smiles": "CC1=C(C(CCC1)(C)C)C=O", "cid": 9895, "name": "Compound_9895", "mw": 152.24 }, { "smiles": "CC12CCC3C(C1CC[C@]2(CC=C)O)CCC4=CCCCC34", "cid": 9896, "name": "Compound_9896", "mw": 300.49 }, { "smiles": "CCOC(C(F)(F)F)O", "cid": 9897, "name": "Compound_9897", "mw": 144.09 }, { "smiles": "CCC(C(=O)O)F", "cid": 9898, "name": "Compound_9898", "mw": 106.1 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)C(F)(F)F", "cid": 9899, "name": "Compound_9899", "mw": 190.12 }, { "smiles": "CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CF)O)C)O", "cid": 9900, "name": "Compound_9900", "mw": 364.46 }, { "smiles": "CC12CCC(=O)C=C1CCC3C2CCC4(C3CC[C@]4(C#C)O)C", "cid": 9901, "name": "Compound_9901", "mw": 312.45 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC(=CO)C(=O)C4)C", "cid": 9902, "name": "Compound_9902", "mw": 332.48 }, { "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C", "cid": 9903, "name": "Compound_9903", "mw": 376.58 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34", "cid": 9904, "name": "Compound_9904", "mw": 274.4 }, { "smiles": "C1=CC=C(C=C1)C(=O)C(F)(F)F", "cid": 9905, "name": "Compound_9905", "mw": 174.12 }, { "smiles": "C1(=C(C(=C(C(=C1F)F)F)F)F)C(F)(F)F", "cid": 9906, "name": "Compound_9906", "mw": 236.06 }, { "smiles": "C1=CC=C2C=C3C4=C5C(=CC3=CC2=C1)C6=C(C7=CC=CC8=C7C9=C(C=CC=C96)C=C8)C1=CC=CC(=C15)C=C4", "cid": 9907, "name": "Compound_9907", "mw": 476.58 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O.C1=CC(=CN=C1)C(=O)O", "cid": 9912, "name": "Compound_9912", "mw": 434.45 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O", "cid": 9913, "name": "Compound_9913", "mw": 311.34 }, { "smiles": "CC(=O)C1[C@@H](CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O", "cid": 9914, "name": "Compound_9914", "mw": 330.47 }, { "smiles": "CC12CC[C@@H](C[C@@H]1CCC3C2CCC4(C3CC[C@@H]4O)C)F", "cid": 9915, "name": "Compound_9915", "mw": 294.45 }, { "smiles": "CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O.Cl", "cid": 9916, "name": "Compound_9916", "mw": 336.22 }, { "smiles": "CNCCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31.Cl", "cid": 9917, "name": "Compound_9917", "mw": 297.83 }, { "smiles": "CNCCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31", "cid": 9918, "name": "Compound_9918", "mw": 261.37 }, { "smiles": "CC1=C2C=CC=C(C2=NC3=C1C=CC4=CC=CC=C43)F", "cid": 9921, "name": "Compound_9921", "mw": 261.3 }, { "smiles": "C1CN1C2=CC(=O)C(=O)C3=CC=CC=C32", "cid": 9922, "name": "Compound_9922", "mw": 199.21 }, { "smiles": "C(C1=C(C(=C(C(=C1F)F)F)F)F)O", "cid": 9923, "name": "Compound_9923", "mw": 198.09 }, { "smiles": "C1=CC=C(C=C1)C(C(=NO)C2=CC=CC=C2)O", "cid": 9924, "name": "Compound_9924", "mw": 227.26 }, { "smiles": "CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OC)CCN", "cid": 9925, "name": "Compound_9925", "mw": 294.4 }, { "smiles": "CN(C)CC1=C(OC(=C1)C2=CC=CC=C2)C3=CC=CC=C3.Cl", "cid": 9926, "name": "Compound_9926", "mw": 313.83 }, { "smiles": "CN(C)CC1=C(OC(=C1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 9927, "name": "Compound_9927", "mw": 277.37 }, { "smiles": "CN(C)CCC1=C(OC(=C1)C2=CC=CC=C2)C3=CC=CC=C3.Cl", "cid": 9928, "name": "Compound_9928", "mw": 327.85 }, { "smiles": "CN(C)CCC1=C(OC(=C1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 9929, "name": "Compound_9929", "mw": 291.39 }, { "smiles": "CN(C)CCCC1=C(OC(=C1)C2=CC=CC=C2)C3=CC=CC=C3.Cl", "cid": 9930, "name": "Compound_9930", "mw": 341.88 }, { "smiles": "CN(C)CCCC1=C(OC(=C1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 9931, "name": "Compound_9931", "mw": 305.42 }, { "smiles": "C1CCC2=C(C1)C(=O)C=C(C2=O)N3CC3", "cid": 9932, "name": "Compound_9932", "mw": 203.24 }, { "smiles": "CC1=C(C=CC=C1Cl)F", "cid": 9933, "name": "Compound_9933", "mw": 144.58 }, { "smiles": "C1C(NCS1)C(=O)O", "cid": 9934, "name": "Compound_9934", "mw": 133.17 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)F", "cid": 9935, "name": "Compound_9935", "mw": 140.11 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])C(F)(F)F", "cid": 9936, "name": "Compound_9936", "mw": 251.12 }, { "smiles": "C1=CC(=C(C=C1F)O)[N+](=O)[O-]", "cid": 9937, "name": "Compound_9937", "mw": 157.1 }, { "smiles": "C1CC2=CC=CC=C2C=C1", "cid": 9938, "name": "Compound_9938", "mw": 130.19 }, { "smiles": "CCC(=O)N1C2CCC1CN(C2)CC=CC3=CC=CC=C3", "cid": 9942, "name": "Compound_9942", "mw": 284.4 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)CF", "cid": 9945, "name": "Compound_9945", "mw": 229.25 }, { "smiles": "C1=CC=C(C=C1)C(CF)O", "cid": 9946, "name": "Compound_9946", "mw": 140.16 }, { "smiles": "C1=CC=C(C=C1)C(=O)CF", "cid": 9947, "name": "Compound_9947", "mw": 138.14 }, { "smiles": "C1=CC=C(C=C1)CC(=O)C2=CC=CC=C2", "cid": 9948, "name": "Compound_9948", "mw": 196.25 }, { "smiles": "CCCN(CCC)CCCOC(=O)C1=CC=C(C=C1)F.Cl", "cid": 9949, "name": "Compound_9949", "mw": 317.83 }, { "smiles": "CCCN(CCC)CCCOC(=O)C1=CC=C(C=C1)F", "cid": 9950, "name": "Compound_9950", "mw": 281.37 }, { "smiles": "CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)F.Cl", "cid": 9951, "name": "Compound_9951", "mw": 345.89 }, { "smiles": "CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)F", "cid": 9952, "name": "Compound_9952", "mw": 309.42 }, { "smiles": "C1CCC(CC1)NC(=O)NS(=O)(=O)C2=CC3=C(CCC3)C=C2", "cid": 9953, "name": "Compound_9953", "mw": 322.43 }, { "smiles": "C1=CC(=C(C=C1CCNC2=CC(=NC=C2)N)O)O", "cid": 9954, "name": "Compound_9954", "mw": 245.28 }, { "smiles": "C1=C2C(=NC(=N1)N)N=CN2", "cid": 9955, "name": "Compound_9955", "mw": 135.13 }, { "smiles": "C1=CC(=C(N=C1)N)N", "cid": 9956, "name": "Compound_9956", "mw": 109.13 }, { "smiles": "CC1=C(C=C(C=C1)N)F", "cid": 9957, "name": "Compound_9957", "mw": 125.15 }, { "smiles": "CC1=CC(=C(C=C1)O)O", "cid": 9958, "name": "Compound_9958", "mw": 124.14 }, { "smiles": "COC(=O)CF", "cid": 9959, "name": "Compound_9959", "mw": 92.07 }, { "smiles": "C1COCC1O", "cid": 9960, "name": "Compound_9960", "mw": 88.11 }, { "smiles": "CCOC(=O)C(F)F", "cid": 9961, "name": "Compound_9961", "mw": 124.09 }, { "smiles": "C[Si](C)(C1=CC=CC=C1)F", "cid": 9962, "name": "Compound_9962", "mw": 154.26 }, { "smiles": "C1=CC(=CC(=C1)C(F)(F)F)C(=O)O", "cid": 9963, "name": "Compound_9963", "mw": 190.12 }, { "smiles": "C1=CC(=CC=C1C(F)(F)F)N", "cid": 9964, "name": "Compound_9964", "mw": 161.13 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)F", "cid": 9965, "name": "Compound_9965", "mw": 174.2 }, { "smiles": "C1=CC(=CC=C1C(=O)O)C(F)(F)F", "cid": 9966, "name": "Compound_9966", "mw": 190.12 }, { "smiles": "CC(=O)C1=CC(=CC=C1)F", "cid": 9967, "name": "Compound_9967", "mw": 138.14 }, { "smiles": "C1=CC(=CC(=C1)F)C(=O)O", "cid": 9968, "name": "Compound_9968", "mw": 140.11 }, { "smiles": "CCCCN(CCCC)CCCOC(=O)C1=CC(=C(C=C1)F)I.Cl", "cid": 9969, "name": "Compound_9969", "mw": 471.78 }, { "smiles": "CCCCN(CCCC)CCCOC(=O)C1=CC(=C(C=C1)F)I", "cid": 9970, "name": "Compound_9970", "mw": 435.32 }, { "smiles": "C1=CC(=C(C=C1C(=O)O)F)N", "cid": 9971, "name": "Compound_9971", "mw": 155.13 }, { "smiles": "C1=CC(=CC=C1C(=O)NN)F", "cid": 9972, "name": "Compound_9972", "mw": 154.14 }, { "smiles": "C1=CC(=CC=C1C(=O)O)F", "cid": 9973, "name": "Compound_9973", "mw": 140.11 }, { "smiles": "C1=CC(=CC(=C1)F)CCl", "cid": 9974, "name": "Compound_9974", "mw": 144.58 }, { "smiles": "COC1=CC(=CC=C1)F", "cid": 9975, "name": "Compound_9975", "mw": 126.13 }, { "smiles": "C1=CC(=CC(=C1)F)CC(C(=O)O)N", "cid": 9976, "name": "Compound_9976", "mw": 183.18 }, { "smiles": "C1=CC=NC(=C1)NC(=O)CF", "cid": 9977, "name": "Compound_9977", "mw": 154.14 }, { "smiles": "C1=CC=C(C=C1)CC(C(=O)O)F", "cid": 9978, "name": "Compound_9978", "mw": 168.17 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)C(F)(F)F", "cid": 9979, "name": "Compound_9979", "mw": 233.19 }, { "smiles": "C1=CC(=C(C=C1[As]=[As]C2=CC(=C(C=C2)O)NCS(=O)O)N)O", "cid": 9981, "name": "Compound_9981", "mw": 444.18 }, { "smiles": "CCNC(C)CC1=CC=CC=C1", "cid": 9982, "name": "Compound_9982", "mw": 163.26 }, { "smiles": "COC1=C(C=CC(=C1)C=CCO)O", "cid": 9983, "name": "Compound_9983", "mw": 180.2 }, { "smiles": "COC1=C(C=CC(=C1)C=CC=O)O", "cid": 9984, "name": "Compound_9984", "mw": 178.19 }, { "smiles": "CCCC1CCCCN1", "cid": 9985, "name": "Compound_9985", "mw": 127.23 }, { "smiles": "CC(CC1=CC=C(C=C1)F)N", "cid": 9986, "name": "Compound_9986", "mw": 153.2 }, { "smiles": "COC1=CC=C(C=C1)F", "cid": 9987, "name": "Compound_9987", "mw": 126.13 }, { "smiles": "CCOC(=O)CF", "cid": 9988, "name": "Compound_9988", "mw": 106.1 }, { "smiles": "CC(=CCCC(=CC(=O)O)C)C", "cid": 9989, "name": "Compound_9989", "mw": 168.24 }, { "smiles": "CC(CCCCCCCF)CC(=O)O", "cid": 9990, "name": "Compound_9990", "mw": 204.28 }, { "smiles": "CC(=NN=C(N)N)C=NN=C(N)N", "cid": 9991, "name": "Compound_9991", "mw": 184.21 }, { "smiles": "C(CF)OC(=O)CF", "cid": 9992, "name": "Compound_9992", "mw": 124.09 }, { "smiles": "C1=CC(=CC=C1F)Br", "cid": 9993, "name": "Compound_9993", "mw": 175.0 }, { "smiles": "CC(=O)N1CC1", "cid": 9994, "name": "Compound_9994", "mw": 85.11 }, { "smiles": "C(CF)N.Cl", "cid": 9995, "name": "Compound_9995", "mw": 99.54 }, { "smiles": "C(CF)N", "cid": 9996, "name": "Compound_9996", "mw": 63.07 }, { "smiles": "C#CC#C", "cid": 9997, "name": "Compound_9997", "mw": 50.06 }, { "smiles": "CCCF", "cid": 9998, "name": "Compound_9998", "mw": 62.09 }, { "smiles": "C(#N)C#N", "cid": 9999, "name": "Compound_9999", "mw": 52.04 }, { "smiles": "C(CCl)C(F)(F)F", "cid": 10000, "name": "Compound_10000", "mw": 132.51 }, { "smiles": "C(CN)C(F)(F)F", "cid": 10001, "name": "Compound_10001", "mw": 113.08 }, { "smiles": "C(C(Cl)Cl)C(F)(F)F", "cid": 10002, "name": "Compound_10002", "mw": 166.96 }, { "smiles": "CCOCC(F)(F)F", "cid": 10003, "name": "Compound_10003", "mw": 128.09 }, { "smiles": "C(CF)C(=O)O", "cid": 10004, "name": "Compound_10004", "mw": 92.07 }, { "smiles": "C(#N)N=C(N)N", "cid": 10005, "name": "Compound_10005", "mw": 84.08 }, { "smiles": "C1C(=O)NC(=O)N1", "cid": 10006, "name": "Compound_10006", "mw": 100.08 }, { "smiles": "CC(C)(CC1=CC=C(C=C1)Cl)N", "cid": 10007, "name": "Compound_10007", "mw": 183.68 }, { "smiles": "C1=CC=C(C=C1)F", "cid": 10008, "name": "Compound_10008", "mw": 96.1 }, { "smiles": "C1=CC(=CN=C1)N", "cid": 10009, "name": "Compound_10009", "mw": 94.12 }, { "smiles": "C(CSSCCC(C(=O)O)N)C(C(=O)O)N", "cid": 10010, "name": "Compound_10010", "mw": 268.36 }, { "smiles": "CC(CCCCCF)CC(=O)O", "cid": 10011, "name": "Compound_10011", "mw": 176.23 }, { "smiles": "CC(CCCCCCCCC(=O)O)CCCCCCCCF", "cid": 10013, "name": "Compound_10013", "mw": 316.5 }, { "smiles": "C(CCCCC(=O)CCCCCCCCCF)CCCCF", "cid": 10014, "name": "Compound_10014", "mw": 318.49 }, { "smiles": "CCCCCCC(=O)CCCCCC", "cid": 10015, "name": "Compound_10015", "mw": 198.35 }, { "smiles": "CC(=O)OCCF", "cid": 10016, "name": "Compound_10016", "mw": 106.1 }, { "smiles": "C(CF)OC(=O)Cl", "cid": 10017, "name": "Compound_10017", "mw": 126.51 }, { "smiles": "CC(=O)SCCF", "cid": 10018, "name": "Compound_10018", "mw": 122.16 }, { "smiles": "C(CN)CF", "cid": 10019, "name": "Compound_10019", "mw": 77.1 }, { "smiles": "C(C(=O)O)NC(=O)N", "cid": 10020, "name": "Compound_10020", "mw": 118.09 }, { "smiles": "CCOC(=O)CCCCCCCCF", "cid": 10021, "name": "Compound_10021", "mw": 204.28 }, { "smiles": "C(CCBr)CF", "cid": 10022, "name": "Compound_10022", "mw": 155.01 }, { "smiles": "C(CCCl)CF", "cid": 10023, "name": "Compound_10023", "mw": 110.56 }, { "smiles": "CCOCOCC", "cid": 10024, "name": "Compound_10024", "mw": 104.15 }, { "smiles": "C(CCCF)CCN", "cid": 10025, "name": "Compound_10025", "mw": 119.18 }, { "smiles": "CCCCCON=O", "cid": 10026, "name": "Compound_10026", "mw": 117.15 }, { "smiles": "CCCCCCCCF", "cid": 10027, "name": "Compound_10027", "mw": 132.22 }, { "smiles": "C(=CC(=O)O)C#CC#CC#N", "cid": 10028, "name": "Compound_10028", "mw": 145.12 }, { "smiles": "CCCCCCCCCF", "cid": 10029, "name": "Compound_10029", "mw": 146.25 }, { "smiles": "C#CCCCCCCCF", "cid": 10030, "name": "Compound_10030", "mw": 142.22 }, { "smiles": "C(CCCCF)CCCCCl", "cid": 10031, "name": "Compound_10031", "mw": 180.69 }, { "smiles": "C(CCCCO)CCCCF", "cid": 10032, "name": "Compound_10032", "mw": 162.25 }, { "smiles": "C(CCCCF)CCCC=O", "cid": 10033, "name": "Compound_10033", "mw": 160.23 }, { "smiles": "COC(=O)CCCCCCCCCCCCCCCCCF", "cid": 10034, "name": "Compound_10034", "mw": 316.5 }, { "smiles": "C(CCOCCCCF)CC#N", "cid": 10035, "name": "Compound_10035", "mw": 173.23 }, { "smiles": "C(COCOCCOCCF)OCCF", "cid": 10036, "name": "Compound_10036", "mw": 228.23 }, { "smiles": "C(=S)(Cl)Cl", "cid": 10040, "name": "Compound_10040", "mw": 114.98 }, { "smiles": 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322.32 }, { "smiles": "C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2", "cid": 10235, "name": "Compound_10235", "mw": 190.25 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(C2=O)(O)O", "cid": 10236, "name": "Compound_10236", "mw": 178.14 }, { "smiles": "CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3", "cid": 10237, "name": "Compound_10237", "mw": 367.36 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)O)O)N", "cid": 10238, "name": "Compound_10238", "mw": 427.29 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2O)C(=O)O", "cid": 10239, "name": "Compound_10239", "mw": 265.27 }, { "smiles": "CCCCSC1=CC=C(C=C1)C(C2=CC=CC=C2)SCCN(C)C", "cid": 10240, "name": "Compound_10240", "mw": 359.6 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C2=O", "cid": 10241, "name": "Compound_10241", "mw": 180.21 }, { "smiles": "C1CN2C(=NC3=CC=CC=C3C2=O)C1O", "cid": 10242, "name": "Compound_10242", "mw": 202.21 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=N2)C(=O)O", "cid": 10243, "name": "Compound_10243", "mw": 173.17 }, { "smiles": "CC1C2CNCC1C3=CC=CC(=O)N3C2", "cid": 10245, "name": "Compound_10245", "mw": 204.27 }, { "smiles": "C1CCN2CC3CC([C@H]2C1)CN4C3=CC=CC4=O", "cid": 10246, "name": "Compound_10246", "mw": 244.34 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2N=NC3=CC=CC4=CC=CC=C43", "cid": 10247, "name": "Compound_10247", "mw": 282.35 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)CC=C", "cid": 10248, "name": "Compound_10248", "mw": 208.26 }, { "smiles": "CN1C=CC=C1C2=CN=CC=C2", "cid": 10249, "name": "Compound_10249", "mw": 158.2 }, { "smiles": "C1=CN=C2C(=N1)C(=O)NC(=O)N2", "cid": 10250, "name": "Compound_10250", "mw": 164.12 }, { "smiles": "C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3", "cid": 10251, "name": "Compound_10251", "mw": 224.26 }, { "smiles": "CC(=O)NC(=O)C1=CC=CC=C1O", "cid": 10252, "name": "Compound_10252", "mw": 179.17 }, { "smiles": "C1=CC=C(C(=C1)C(=O)NCC(=O)O)O", "cid": 10253, "name": "Compound_10253", "mw": 195.17 }, { "smiles": "CC1=CC(=C(C(=C1)C)C=O)C", "cid": 10254, "name": "Compound_10254", "mw": 148.2 }, { "smiles": "CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O", "cid": 10255, "name": "Compound_10255", "mw": 213.23 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C=O", "cid": 10256, "name": "Compound_10256", "mw": 145.16 }, { "smiles": "CN(C)CCC1=CNC2=C1C=C(C=C2)O", "cid": 10257, "name": "Compound_10257", "mw": 204.27 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O", "cid": 10258, "name": "Compound_10258", "mw": 213.21 }, { "smiles": "CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1CCC2)O", "cid": 10259, "name": "Compound_10259", "mw": 297.4 }, { "smiles": "CC(=O)N=C1C2=C(NCC2=O)SS1", "cid": 10260, "name": "Compound_10260", "mw": 214.27 }, { "smiles": "CCC=CCC1=C(CCC1=O)C", "cid": 10261, "name": "Compound_10261", "mw": 164.25 }, { "smiles": "CC(=C(C)C(=O)O)C(=O)O", "cid": 10262, "name": "Compound_10262", "mw": 144.13 }, { "smiles": "CC1=C(C(=C(C=C1)C)C)C", "cid": 10263, "name": "Compound_10263", "mw": 134.22 }, { "smiles": "C(C(C(C(C(=O)O)O)O)O)O", "cid": 10264, "name": "Compound_10264", "mw": 166.13 }, { "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)C.C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O-]", "cid": 10265, "name": "Compound_10265", "mw": 577.94 }, { "smiles": "C(C(C(C(C(CO)O)O)O)O)N", "cid": 10266, "name": "Compound_10266", "mw": 181.19 }, { "smiles": "C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O", "cid": 10267, "name": "Compound_10267", "mw": 340.11 }, { "smiles": "C1=COC=C1C(=O)O", "cid": 10268, "name": "Compound_10268", "mw": 112.08 }, { "smiles": "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)OC", "cid": 10269, "name": "Compound_10269", "mw": 236.35 }, { "smiles": "CC1CCC2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C", "cid": 10270, "name": "Compound_10270", "mw": 204.36 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-]", "cid": 10271, "name": "Compound_10271", "mw": 228.12 }, { "smiles": "CCC(C)C1=CN=C(C(=O)N1O)CC(C)C", "cid": 10272, "name": "Compound_10272", "mw": 224.3 }, { "smiles": "C1=CN=CC(=C1C(=O)O)C(=O)O", "cid": 10273, "name": "Compound_10273", "mw": 167.12 }, { "smiles": "C1=CC=C(C=C1)C2=C(N=C(S2)N)N", "cid": 10275, "name": "Compound_10275", "mw": 191.26 }, { "smiles": "COC1=CC(=C(C=C1C(=O)O)OC)OC", "cid": 10276, "name": "Compound_10276", "mw": 212.2 }, { "smiles": "CC1=C2C=C(C=CC2=CC=C1)C(C)C", "cid": 10277, "name": "Compound_10277", "mw": 184.28 }, { "smiles": "COC(=O)C1=CC=CC=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O", "cid": 10278, "name": "Compound_10278", "mw": 446.41 }, { "smiles": "CC(=O)C1=C(C=CC(=C1)O)O", "cid": 10279, "name": "Compound_10279", "mw": 152.15 }, { "smiles": "C(C([C@@H]1C(=O)C(=O)C(=O)O1)O)O", "cid": 10280, "name": "Compound_10280", "mw": 174.11 }, { "smiles": "CC1=CC(=O)C(=CC1=O)C(C)C", "cid": 10281, "name": "Compound_10281", "mw": 164.2 }, { "smiles": "CC1=CC(C(CC1)C(C)C)O", "cid": 10282, "name": "Compound_10282", "mw": 154.25 }, { "smiles": "C1=CC(=C(C=C1O)Cl)[N+](=O)[O-]", "cid": 10283, "name": "Compound_10283", "mw": 173.55 }, { "smiles": "C1=CC=C2C(=C1)C=CNC2=O", "cid": 10284, "name": "Compound_10284", "mw": 145.16 }, { "smiles": "CC1=CC=NC2=CC=CC=C12", "cid": 10285, "name": "Compound_10285", "mw": 143.19 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C=CO2", "cid": 10286, "name": "Compound_10286", "mw": 146.14 }, { "smiles": "CC1=CC2=C(C(=C1)O)C(=C3C(=C2)C=CC=C3O)O", "cid": 10288, "name": "Compound_10288", "mw": 240.26 }, { "smiles": "CCN(CC)CCCC(C)NC1=C2C(=CC(=C1)OC)C=CC=N2", "cid": 10290, "name": "Compound_10290", "mw": 315.46 }, { "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)N)N", "cid": 10292, "name": "Compound_10292", "mw": 184.24 }, { "smiles": "COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg]", "cid": 10294, "name": "Compound_10294", "mw": 466.86 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2", "cid": 10295, "name": "Compound_10295", "mw": 212.27 }, { "smiles": "CC(C1=CC=CC=C1)C(=O)O", "cid": 10296, "name": "Compound_10296", "mw": 150.18 }, { "smiles": "C[C@@H]([C@@H](C1=CC=CC=C1)O)N", "cid": 10297, "name": "Compound_10297", "mw": 151.21 }, { "smiles": "CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C", "cid": 10298, "name": "Compound_10298", "mw": 267.38 }, { "smiles": "C1=CC(=CC=C1C(C(=O)O)O)Cl", "cid": 10299, "name": "Compound_10299", "mw": 186.59 }, { "smiles": "C1CCC(=C(C1)NO)N=O", "cid": 10300, "name": "Compound_10300", "mw": 142.16 }, { "smiles": "C1COC2=CC=CC=C2O1", "cid": 10301, "name": "Compound_10301", "mw": 136.15 }, { "smiles": "CC1C2=CC(=C(C=C2CCN1)OC)OC", "cid": 10302, "name": "Compound_10302", "mw": 207.27 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2C(=O)O", "cid": 10303, "name": "Compound_10303", "mw": 269.3 }, { "smiles": "CCN(CC)CC1=CC(=CC(=C1O)CC=C)C2=CC(=C(C(=C2)CN(CC)CC)O)CC=C", "cid": 10304, "name": "Compound_10304", "mw": 436.64 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 10305, "name": "Compound_10305", "mw": 309.37 }, { "smiles": "CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2", "cid": 10306, "name": "Compound_10306", "mw": 260.41 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)N(CCCl)CCCl", "cid": 10307, "name": "Compound_10307", "mw": 268.19 }, { "smiles": "C1CC2=CC=CC=C2NC3=CC=CC=C31", "cid": 10308, "name": "Compound_10308", "mw": 195.26 }, { "smiles": "C1=COC(=C1)C=NC(C2=CC=CO2)N=CC3=CC=CO3", "cid": 10309, "name": "Compound_10309", "mw": 268.27 }, { "smiles": "C1=CC(=O)C=CC1=C2C=CC(=O)C=C2", "cid": 10310, "name": "Compound_10310", "mw": 184.19 }, { "smiles": "C1C(S[As](S1)C2=CC=C(C=C2)NC3=NC(=NC(=N3)N)N)CO", "cid": 10311, "name": "Compound_10311", "mw": 398.35 }, { "smiles": "C=C(C=O)C1=CC=CC=C1", "cid": 10312, "name": "Compound_10312", "mw": 132.16 }, { "smiles": "C1=CC=C(C=C1)C(=O)NO", "cid": 10313, "name": "Compound_10313", "mw": 137.14 }, { "smiles": "CCC(C1CCCCN1)O", "cid": 10314, "name": "Compound_10314", "mw": 143.23 }, { "smiles": "CCCC(=O)C1=CC=CC=C1", "cid": 10315, "name": "Compound_10315", "mw": 148.2 }, { "smiles": "C1=CC=C(C=C1)N=[N+](C2=CC=CC=C2)[O-]", "cid": 10316, "name": "Compound_10316", "mw": 198.23 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N", "cid": 10317, "name": "Compound_10317", "mw": 212.26 }, { "smiles": "CCCCN(CCCC)CCOC(=O)C1=CC=C(C=C1)F.Cl", "cid": 10318, "name": "Compound_10318", "mw": 331.86 }, { "smiles": "CCCCN(CCCC)CCOC(=O)C1=CC=C(C=C1)F", "cid": 10319, "name": "Compound_10319", "mw": 295.4 }, { "smiles": "C1=CC=C(C=C1)C(=O)NNC2=CC=C(C=C2)N=O", "cid": 10320, "name": "Compound_10320", "mw": 241.25 }, { "smiles": "CC#CC#CC(=O)C1=CC=CC=C1", "cid": 10321, "name": "Compound_10321", "mw": 168.19 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)CO", "cid": 10322, "name": "Compound_10322", "mw": 152.15 }, { "smiles": "C1=CC=C(C(=C1)C=NNC(=O)C2=CC=NC=C2)O", "cid": 10323, "name": "Compound_10323", "mw": 241.25 }, { "smiles": "CCCC(C(CC)C=O)O", "cid": 10324, "name": "Compound_10324", "mw": 144.21 }, { "smiles": "C1CCC2CCCC2C1", "cid": 10325, "name": "Compound_10325", "mw": 124.23 }, { "smiles": "C1CC2=CC=CC=C2C1", "cid": 10326, "name": "Compound_10326", "mw": 118.18 }, { "smiles": "C1C2=CC=CC=C2CO1", "cid": 10327, "name": "Compound_10327", "mw": 120.15 }, { "smiles": "C1CNC2=CC=CC=C21", "cid": 10328, "name": "Compound_10328", "mw": 119.17 }, { "smiles": "C1COC2=CC=CC=C21", "cid": 10329, "name": "Compound_10329", "mw": 120.15 }, { "smiles": "C1=CC=C2C(=C1)C=C(O2)C(=O)O", "cid": 10331, "name": "Compound_10331", "mw": 162.14 }, { "smiles": "CC1=CC(=C(C=C1)N)N", "cid": 10332, "name": "Compound_10332", "mw": 122.17 }, { "smiles": "CC1=C(C=C(C=C1)O)O", "cid": 10333, "name": "Compound_10333", "mw": 124.14 }, { "smiles": "CC1=CC(=C(C=C1)S)S", "cid": 10334, "name": "Compound_10334", "mw": 156.27 }, { "smiles": "CC1=CC(=C(C=C1C)O)C", "cid": 10335, "name": "Compound_10335", "mw": 136.19 }, { "smiles": "CC=C(C)C=O", "cid": 10336, "name": "Compound_10336", "mw": 84.12 }, { "smiles": "C(C(CO)Cl)O", "cid": 10337, "name": "Compound_10337", "mw": 110.54 }, { "smiles": "C=CC(CO)O", "cid": 10338, "name": "Compound_10338", "mw": 88.11 }, { "smiles": "C(=O)C(=O)C=O", "cid": 10339, "name": "Compound_10339", "mw": 86.05 }, { "smiles": "C(=O)([O-])[O-].[Na+].[Na+]", "cid": 10340, "name": "Compound_10340", "mw": 105.99 }, { "smiles": "C1C=CC(=O)O1", "cid": 10341, "name": "Compound_10341", "mw": 84.07 }, { "smiles": "CC1OCCO1", "cid": 10342, "name": "Compound_10342", "mw": 88.11 }, { "smiles": "C1CC2CC1CC2=O", "cid": 10345, "name": "Compound_10345", "mw": 110.16 }, { "smiles": "CC1=CC(=C(C=C1C(C)(C)C)C(C)(C)C)O", "cid": 10346, "name": "Compound_10346", "mw": 220.36 }, { "smiles": "C1=C(OC(=C(C1=O)O)C(=O)O)C(=O)O", "cid": 10347, "name": "Compound_10347", "mw": 200.1 }, { "smiles": "C1=CC(=CC=C1O)O[C@H]2C(C([C@@H](C(O2)CO)O)O)O", "cid": 10348, "name": "Compound_10348", "mw": 272.25 }, { "smiles": "CC(CC(=O)O)C(=O)O", "cid": 10349, "name": "Compound_10349", "mw": 132.11 }, { "smiles": "C(C(C(CO)O)O)C(C(=O)O)O", "cid": 10350, "name": "Compound_10350", "mw": 180.16 }, { "smiles": "C1=COC=C1C=O", "cid": 10351, "name": "Compound_10351", "mw": 96.08 }, { "smiles": "C1CC2CC1C=C2", "cid": 10352, "name": "Compound_10352", "mw": 94.16 }, { "smiles": "CC1CCC(CC1)C(C)(C)O", "cid": 10353, "name": "Compound_10353", "mw": 156.27 }, { "smiles": "CC1=CC(CCC1)C(=C)C", "cid": 10354, "name": "Compound_10354", "mw": 136.24 }, { "smiles": "CN1CCC=C(C1)C(=O)O", "cid": 10355, "name": "Compound_10355", "mw": 141.17 }, { "smiles": "CC1=CC(=CC(=C1)C(=O)O)C", "cid": 10356, "name": "Compound_10356", "mw": 150.18 }, { "smiles": "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O", "cid": 10357, "name": "Compound_10357", "mw": 342.3 }, { "smiles": "CCCCCCC=C[N+](=N[C@@H](COC)[C@H](C)O)[O-]", "cid": 10358, "name": "Compound_10358", "mw": 258.36 }, { "smiles": "C1=CC(=C(C=C1C(=O)CN)O)O", "cid": 10359, "name": "Compound_10359", "mw": 167.16 }, { "smiles": "C1=CC(=C(C=C1C(=O)O)I)F", "cid": 10361, "name": "Compound_10361", "mw": 266.01 }, { "smiles": "CC1CCC(CC1=O)C(C)C", "cid": 10362, "name": "Compound_10362", "mw": 154.25 }, { "smiles": "CC1CCC(=CC1=O)C(C)C", "cid": 10363, "name": "Compound_10363", "mw": 152.24 }, { "smiles": "CC1=C(C=C(C=C1)C(C)C)O", "cid": 10364, "name": "Compound_10364", "mw": 150.22 }, { "smiles": "C1=CN=C(C=C1C(=O)O)C(=O)O", "cid": 10365, "name": "Compound_10365", "mw": 167.12 }, { "smiles": "C1=C(C=NC=C1C(=O)O)C(=O)O", "cid": 10366, "name": "Compound_10366", "mw": 167.12 }, { "smiles": "C1=CC(=NC(=C1)C(=O)O)C(=O)O", "cid": 10367, "name": "Compound_10367", "mw": 167.12 }, { "smiles": "CC1CCC(=CC1)C(C)C", "cid": 10369, "name": "Compound_10369", "mw": 138.25 }, { "smiles": "C1=CC(=CN=C1)C=O", "cid": 10371, "name": "Compound_10371", "mw": 107.11 }, { "smiles": "COP(=S)(OC)OC1=CC(=C(C=C1)[N+](=O)[O-])Cl", "cid": 10372, "name": "Compound_10372", "mw": 297.66 }, { "smiles": "CC1CC(CC(N1)(C)C)OC(=O)C2=CC=CC=C2", "cid": 10373, "name": "Compound_10373", "mw": 247.34 }, { "smiles": "C1=CC(=CC=C1NC2=NC=NC(=N2)N)Cl", "cid": 10374, "name": "Compound_10374", "mw": 221.65 }, { "smiles": "COC1=CC=C(C=C1)C=CC2=CC(=CC(=O)O2)OC", "cid": 10375, "name": "Compound_10375", "mw": 258.27 }, { "smiles": "COC1=CC(=O)OC(C1)C=CC2=CC=CC=C2", "cid": 10376, "name": "Compound_10376", "mw": 230.26 }, { "smiles": "CCCCCC1=CC(=CC(=C1)O)O", "cid": 10377, "name": "Compound_10377", "mw": 180.25 }, { "smiles": "C1=CC=C(C=C1)NC(=O)C(=O)O", "cid": 10378, "name": "Compound_10378", "mw": 165.15 }, { "smiles": "C1=CC(=O)C=CC1=NC2=CC=C(C=C2)O", "cid": 10379, "name": "Compound_10379", "mw": 199.21 }, { "smiles": "C1=CC=C(C=C1)NC(=O)C[S-].[Au+]", "cid": 10381, "name": "Compound_10381", "mw": 363.19 }, { "smiles": "C1=CC=C(C=C1)NC(=O)CS", "cid": 10382, "name": "Compound_10382", "mw": 167.23 }, { "smiles": "COC1=CC(=CC(=C1)O)OC", "cid": 10383, "name": "Compound_10383", "mw": 154.16 }, { "smiles": "COC1=C(C=CC(=C1)C=CC(=O)NCCCCN)O", "cid": 10384, "name": "Compound_10384", "mw": 264.32 }, { "smiles": "C[N+](C)(C)CCC1=CC(=CC=C1)O.[OH-]", "cid": 10385, "name": "Compound_10385", "mw": 197.28 }, { "smiles": "C1=CC=C(C=C1)COC(=O)Cl", "cid": 10387, "name": "Compound_10387", "mw": 170.59 }, { "smiles": "COC1=CC=C(C=C1)N=NC2=CC=C(C=C2)OC", "cid": 10388, "name": "Compound_10388", "mw": 242.28 }, { "smiles": "CC1=CC=C(C=C1)N=NC2=CC=C(C=C2)C", "cid": 10389, "name": "Compound_10389", "mw": 210.28 }, { "smiles": "C1=CC=C(C=C1)C#CC2=CC=CC=C2", "cid": 10390, "name": "Compound_10390", "mw": 178.23 }, { "smiles": "C1=CC=C(C=C1)CNC(=O)CCCl", "cid": 10391, "name": "Compound_10391", "mw": 197.66 }, { "smiles": "C1=CC=C(C=C1)NC(=O)O", "cid": 10392, "name": "Compound_10392", "mw": 137.14 }, { "smiles": "C1=CC(=CC=C1CCO)O", "cid": 10393, "name": "Compound_10393", "mw": 138.17 }, { "smiles": "C1=CC(=CC=C1CCC(=O)O)O", "cid": 10394, "name": "Compound_10394", "mw": 166.18 }, { "smiles": "C#CC#CC=C=CC1CCC(=O)O1", "cid": 10395, "name": "Compound_10395", "mw": 172.18 }, { "smiles": "CCCCCCCCCCCCCCC1CCC(=O)O1", "cid": 10396, "name": "Compound_10396", "mw": 282.47 }, { "smiles": "CCOC(=O)CC(=O)CCCCCCF", "cid": 10397, "name": "Compound_10397", "mw": 218.27 }, { "smiles": "C[Hg+].C(#N)N=C(N)[NH-]", "cid": 10398, "name": "Compound_10398", "mw": 298.7 }, { "smiles": "C1CCCC(CC1)O", "cid": 10399, "name": "Compound_10399", "mw": 114.19 }, { "smiles": "C1CCCC(=O)CC1", "cid": 10400, "name": "Compound_10400", "mw": 112.17 }, { "smiles": "C1CCC(=O)OCC1", "cid": 10401, "name": "Compound_10401", "mw": 114.14 }, { "smiles": "CC(CCC=C(C)C)CC(=O)O", "cid": 10402, "name": "Compound_10402", "mw": 170.25 }, { "smiles": "C1CCCC(=O)CCC1", "cid": 10403, "name": "Compound_10403", "mw": 126.2 }, { "smiles": "CCOC(=S)SSC(=S)OCC", "cid": 10404, "name": "Compound_10404", "mw": 242.41 }, { "smiles": "CCCCC(=O)CCCC", "cid": 10405, "name": "Compound_10405", "mw": 142.24 }, { "smiles": "CC(C)CCCC(C)NCCC(C)C", "cid": 10406, "name": "Compound_10406", "mw": 199.38 }, { "smiles": "CC(=CCCC(=CCCC(=C)C=C)C)C", "cid": 10407, "name": "Compound_10407", "mw": 204.36 }, { "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(=O)C", "cid": 10408, "name": "Compound_10408", "mw": 268.48 }, { "smiles": "C1CCCCCCCC(=O)CCCCCC1", "cid": 10409, "name": "Compound_10409", "mw": 224.39 }, { "smiles": "C(CC(=O)O)CF", "cid": 10411, "name": "Compound_10411", "mw": 106.1 }, { "smiles": "C(CC(=O)O)CO", "cid": 10413, "name": "Compound_10413", "mw": 104.1 }, { "smiles": "C(=NCl)(N)N=NC(=NCl)N", "cid": 10414, "name": "Compound_10414", "mw": 183.0 }, { "smiles": "CC(C)CCCC(C)NC", "cid": 10415, "name": "Compound_10415", "mw": 143.27 }, { "smiles": "CCCCCCCCC1=C(C1)CCCCCCC(=O)O", "cid": 10416, "name": "Compound_10416", "mw": 280.45 }, { "smiles": "CCCCCCC1CC1CCCCCCCCCC(=O)O", "cid": 10417, "name": "Compound_10417", "mw": 296.49 }, { "smiles": "C1C(O1)CF", "cid": 10418, "name": "Compound_10418", "mw": 76.07 }, { "smiles": "CC#CC", "cid": 10419, "name": "Compound_10419", "mw": 54.09 }, { "smiles": "C(C#N)F", "cid": 10420, "name": "Compound_10420", "mw": 59.04 }, { "smiles": "CN=NC", "cid": 10421, "name": "Compound_10421", "mw": 58.08 }, { "smiles": "C1CNC1", "cid": 10422, "name": "Compound_10422", "mw": 57.1 }, { "smiles": "C1COC1", "cid": 10423, "name": "Compound_10423", "mw": 58.08 }, { "smiles": "C[N+](C)(C)CC=C.[OH-]", "cid": 10424, "name": "Compound_10424", "mw": 117.19 }, { "smiles": "C(=O)(OC(Cl)(Cl)Cl)Cl", "cid": 10426, "name": "Compound_10426", "mw": 197.83 }, { "smiles": "C(S(=O)(=O)O)S(=O)(=O)O", "cid": 10427, "name": "Compound_10427", "mw": 176.17 }, { "smiles": "CC1(CCOC(=O)C1)O", "cid": 10428, "name": "Compound_10428", "mw": 130.14 }, { "smiles": "CC(=CCCl)C", "cid": 10429, "name": "Compound_10429", "mw": 104.58 }, { "smiles": "CC(C)CC(=O)O", "cid": 10430, "name": "Compound_10430", "mw": 102.13 }, { "smiles": "C[As](C)O[As](C)C", "cid": 10431, "name": "Compound_10431", "mw": 225.98 }, { "smiles": "C1CC(CC(C1)O)O", "cid": 10433, "name": "Compound_10433", "mw": 116.16 }, { "smiles": "C1CC(=O)CC(=O)C1", "cid": 10434, "name": "Compound_10434", "mw": 112.13 }, { "smiles": "C1=NC(=NC(=N1)N)N", "cid": 10435, "name": "Compound_10435", "mw": 111.11 }, { "smiles": "CC1=CC(=CC(=C1)O)O", "cid": 10436, "name": "Compound_10436", "mw": 124.14 }, { "smiles": "CC(=CC(=O)C=C(C)C)C", "cid": 10438, "name": "Compound_10438", "mw": 138.21 }, { "smiles": "C1=CC=NC(=C1)N", "cid": 10439, "name": "Compound_10439", "mw": 94.12 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC", "cid": 10440, "name": "Compound_10440", "mw": 506.94 }, { "smiles": "CCCCCCCCCC(=O)CCCCCCCCC", "cid": 10441, "name": "Compound_10441", "mw": 282.51 }, { "smiles": "C(CO)CO", "cid": 10442, "name": "Compound_10442", "mw": 76.09 }, { "smiles": "C(#N)NC#N", "cid": 10443, "name": "Compound_10443", "mw": 67.05 }, { "smiles": "C1CSCN1", "cid": 10444, "name": "Compound_10444", "mw": 89.16 }, { "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C", "cid": 10446, "name": "Compound_10446", "mw": 278.52 }, { "smiles": "CCC(C)CCCCC(=O)O", "cid": 10447, "name": "Compound_10447", "mw": 158.24 }, { "smiles": "CSCCCO", "cid": 10448, "name": "Compound_10448", "mw": 106.19 }, { "smiles": "C(CF)N=C=O", "cid": 10449, "name": "Compound_10449", "mw": 89.07 }, { "smiles": "C1COCOC1", "cid": 10450, "name": "Compound_10450", "mw": 88.11 }, { "smiles": "C1CSCSC1", "cid": 10451, "name": "Compound_10451", "mw": 120.24 }, { "smiles": "C1CSCCS1", "cid": 10452, "name": "Compound_10452", "mw": 120.24 }, { "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O", "cid": 10453, "name": "Compound_10453", "mw": 296.54 }, { "smiles": "CS(=O)(=O)CCCN=C=S", "cid": 10454, "name": "Compound_10454", "mw": 179.27 }, { "smiles": "CS(=O)CCCN=C=S", "cid": 10455, "name": "Compound_10455", "mw": 163.27 }, { "smiles": "C(CNCCC(=O)O)C(=O)O", "cid": 10456, "name": "Compound_10456", "mw": 161.16 }, { "smiles": "C(CCCC(=O)O)CCC(=O)O", "cid": 10457, "name": "Compound_10457", "mw": 174.2 }, { "smiles": "C(CCCCCC(=O)O)CCCCCC(=O)O", "cid": 10458, "name": "Compound_10458", "mw": 244.33 }, { "smiles": "C(CCCCCCCC(=O)O)CCCCCCC(=O)O", "cid": 10459, "name": "Compound_10459", "mw": 286.41 }, { "smiles": "CCCC=CC=O", "cid": 10460, "name": "Compound_10460", "mw": 98.14 }, { "smiles": "C(CCl)SCCCl", "cid": 10461, "name": "Compound_10461", "mw": 159.08 }, { "smiles": "C(CN[N+](=O)[O-])N[N+](=O)[O-]", "cid": 10462, "name": "Compound_10462", "mw": 150.09 }, { "smiles": "CCCC(C=CC=CC=CC#CC#CCCCO)O", "cid": 10463, "name": "Compound_10463", "mw": 258.36 }, { "smiles": "CCCCCCCCCCCF", "cid": 10464, "name": "Compound_10464", "mw": 174.3 }, { "smiles": "CCCCCCCCCCCCCCCCC(=O)O", "cid": 10465, "name": "Compound_10465", "mw": 270.46 }, { "smiles": "C(CCCCCCCC(=O)O)CCCCCCCO", "cid": 10466, "name": "Compound_10466", "mw": 272.43 }, { "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)O", "cid": 10467, "name": "Compound_10467", "mw": 312.54 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O", "cid": 10468, "name": "Compound_10468", "mw": 382.67 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O", "cid": 10469, "name": "Compound_10469", "mw": 396.7 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O", "cid": 10470, "name": "Compound_10470", "mw": 424.75 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O", "cid": 10471, "name": "Compound_10471", "mw": 452.81 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCO", "cid": 10472, "name": "Compound_10472", "mw": 354.66 }, { "smiles": "CNC.Cl", "cid": 10473, "name": "Compound_10473", "mw": 81.55 }, { "smiles": "[C-]#N.[C-]#N.[K+].[Ag+]", "cid": 10474, "name": "Compound_10474", "mw": 199.0 }, { "smiles": "C(=O)(O)O.N.N", "cid": 10480, "name": "Compound_10480", "mw": 96.09 }, { "smiles": "C(=N)(N)N.[N+](=O)(O)[O-]", "cid": 10481, "name": "Compound_10481", "mw": 122.08 }, { "smiles": "CC(=O)Br", "cid": 10482, "name": "Compound_10482", "mw": 122.95 }, { "smiles": "CC(=O)I", "cid": 10483, "name": "Compound_10483", "mw": 169.95 }, { "smiles": "CC(=O)S", "cid": 10484, "name": "Compound_10484", "mw": 76.12 }, { "smiles": "CC(C)(C)Br", "cid": 10485, "name": "Compound_10485", "mw": 137.02 }, { "smiles": "CC(C)(C)Cl", "cid": 10486, "name": "Compound_10486", "mw": 92.57 }, { "smiles": "C(I)(I)(I)I", "cid": 10487, "name": "Compound_10487", "mw": 519.63 }, { "smiles": "C[N+](C)(C)CCO.C(C(C(C(C(C(=O)[O-])O)O)O)O)O", "cid": 10488, "name": "Compound_10488", "mw": 299.32 }, { "smiles": "CC(C(C)(C)Cl)Cl", "cid": 10489, "name": "Compound_10489", "mw": 141.04 }, { "smiles": "CC(=O)OC[C@]12CC[C@@H](C=C1CC[C@]3(C2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O", "cid": 10490, "name": "Compound_10490", "mw": 458.55 }, { "smiles": "C(C(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F", "cid": 10491, "name": "Compound_10491", "mw": 545.96 }, { "smiles": "C[C@@]12CC[C@H](C1(C)C)C[C@@H]2O", "cid": 10492, "name": "Compound_10492", "mw": 154.25 }, { "smiles": "CC1[C@H](C(C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C=O)OC)O", "cid": 10493, "name": "Compound_10493", "mw": 548.67 }, { "smiles": "C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O", "cid": 10494, "name": "Compound_10494", "mw": 456.71 }, { "smiles": "CC(=O)O[C@H]1C[C@@]2(C3CC[C@@H]4C[C@@H](CC[C@@]4(C3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O)O", "cid": 10495, "name": "Compound_10495", "mw": 432.56 }, { "smiles": "C1CC2(C13C=CC(=O)O3)C=CC(=O)O2", "cid": 10496, "name": "Compound_10496", "mw": 192.17 }, { "smiles": "C[C@]12C[C@H](C3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3([C@@H](C[C@@H](C5)O)O)CO)O)O", "cid": 10497, "name": "Compound_10497", "mw": 438.52 }, { "smiles": "C[C@H]1CC[C@@H]2[C@H]([C@]3([C@@]1(C=CC3=O)O)C)OC(=O)C2=C", "cid": 10499, "name": "Compound_10499", "mw": 262.31 }, { "smiles": "CC1CCC2[C@@](C3C(CN2C1)C4CC56C([C@@]4([C@H](C3O)O)O)[C@@H](CC7C5(CCC(C7(O6)O)O)C)O)(C)O", "cid": 10500, "name": "Compound_10500", "mw": 509.64 }, { "smiles": "CC1[C@@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O", "cid": 10501, "name": "Compound_10501", "mw": 566.64 }, { "smiles": "C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5(C(CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O", "cid": 10502, "name": "Compound_10502", "mw": 550.65 }, { "smiles": "CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O", "cid": 10503, "name": "Compound_10503", "mw": 534.65 }, { "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CCC3(C4CCC5(C(CCC5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O", "cid": 10504, "name": "Compound_10504", "mw": 548.67 }, { "smiles": "C[C@]12CC[C@@H](CC1=CCC3C2CC[C@]4([C@@]3(CCC4C5=CC(=O)OC5)O)C)O", "cid": 10505, "name": "Compound_10505", "mw": 372.51 }, { "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O", "cid": 10506, "name": "Compound_10506", "mw": 520.66 }, { "smiles": "CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CC(C)(C)C)O)C)O", "cid": 10507, "name": "Compound_10507", "mw": 460.61 }, { "smiles": "CC12CCC(=O)C=C1CCC3C2C(CC4(C3CC[C@@]4(C(=O)COC(=O)CCC5CCCC5)O)C)O", "cid": 10508, "name": "Compound_10508", "mw": 486.65 }, { "smiles": "C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", "cid": 10509, "name": "Compound_10509", "mw": 196.03 }, { "smiles": "CN1C[C@]2(C3CC4[C@]5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C", "cid": 10510, "name": "Compound_10510", "mw": 322.41 }, { "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@]6(C([C@@H]5[C@@]4(C(C6OC)O)O)O)O)C(CC2O)OC)OC)COC", "cid": 10511, "name": "Compound_10511", "mw": 499.6 }, { "smiles": "COC1=CC2=C(C=C1)N3C4C25CCN6C5CC7C4C(CC3=O)OCC=C7C6", "cid": 10512, "name": "Compound_10512", "mw": 364.45 }, { "smiles": "CC(=O)N1C2C3C4CC5[C@]2(CCN5CC4=CCOC3O)C6=CC=CC=C61", "cid": 10513, "name": "Compound_10513", "mw": 352.43 }, { "smiles": "COC1=CC2=C(C=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5", "cid": 10514, "name": "Compound_10514", "mw": 364.45 }, { "smiles": "CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C", "cid": 10517, "name": 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"C[C@]12CCC3C([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CCC5=C[C@H](CC[C@]35C=O)O", "cid": 10526, "name": "Compound_10526", "mw": 398.5 }, { "smiles": "CCC(CN(C)C)(C1=CC=CC=C1)C(=O)OCC2=CC=CC=C2.Cl", "cid": 10527, "name": "Compound_10527", "mw": 347.89 }, { "smiles": "CCC(CN(C)C)(C1=CC=CC=C1)C(=O)OCC2=CC=CC=C2", "cid": 10528, "name": "Compound_10528", "mw": 311.42 }, { "smiles": "C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C", "cid": 10531, "name": "Compound_10531", "mw": 583.69 }, { "smiles": "C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)CC4=CC=C(C=C4)C5=CC=CC=C5.[Br-]", "cid": 10532, "name": "Compound_10532", "mw": 536.51 }, { "smiles": "CC(=CCCC1(C2CCC(C2)C1=C)C)C", "cid": 10534, "name": "Compound_10534", "mw": 204.36 }, { "smiles": "CCC(CC)(C(=O)N)Br", "cid": 10535, "name": "Compound_10535", "mw": 194.07 }, { "smiles": "C[C@@H]1CC[C@@]2([C@H](C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1", "cid": 10536, "name": 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"CC12CCC3=C(C1CCC2=O)C=CC4=C3C=CC(=C4)O", "cid": 10597, "name": "Compound_10597", "mw": 266.34 }, { "smiles": "CC[Hg]N(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)C", "cid": 10598, "name": "Compound_10598", "mw": 475.96 }, { "smiles": "CCC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(C)(C)C(=O)O", "cid": 10599, "name": "Compound_10599", "mw": 286.37 }, { "smiles": "CCC1=C(NC=C1C)C", "cid": 10600, "name": "Compound_10600", "mw": 123.2 }, { "smiles": "CC(=O)C1CCOC1=O", "cid": 10601, "name": "Compound_10601", "mw": 128.13 }, { "smiles": "C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", "cid": 10602, "name": "Compound_10602", "mw": 151.03 }, { "smiles": "C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O", "cid": 10603, "name": "Compound_10603", "mw": 302.28 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C3=C(N(N(C3=O)C4=CC=CC=C4)C)C", "cid": 10604, "name": "Compound_10604", "mw": 374.44 }, { "smiles": "CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC", "cid": 10605, "name": "Compound_10605", "mw": 357.41 }, { "smiles": 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"CC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 10615, "name": "Compound_10615", "mw": 211.26 }, { "smiles": "CCCCN(CCCC)C(C1=CC=C(C=C1)OC)C(=O)N", "cid": 10616, "name": "Compound_10616", "mw": 292.42 }, { "smiles": "C1=CC2=C3C(=C1)C4=C(C3=CC=C2)C=C(C=C4)C(=O)CCC(=O)O", "cid": 10617, "name": "Compound_10617", "mw": 302.33 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC", "cid": 10618, "name": "Compound_10618", "mw": 217.27 }, { "smiles": "CC(C)C(C1=CC=CC=C1)C(CC[N+]2(CCCCC2)C)O.[Br-]", "cid": 10619, "name": "Compound_10619", "mw": 370.37 }, { "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O", "cid": 10621, "name": "Compound_10621", "mw": 610.57 }, { "smiles": "CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O", "cid": 10624, "name": "Compound_10624", "mw": 284.25 }, { "smiles": "CC(=CCN1C=NC2=NC=NC(=C21)N)C", "cid": 10625, "name": "Compound_10625", "mw": 203.25 }, { "smiles": "C1CN2CC=C(C2C1O)CO", "cid": 10626, "name": "Compound_10626", "mw": 155.2 }, { "smiles": "CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O", "cid": 10627, "name": "Compound_10627", "mw": 397.47 }, { "smiles": "CCC1=C(NC(=C1C)C)C", "cid": 10628, "name": "Compound_10628", "mw": 137.23 }, { "smiles": "C1=CC=C2C(=C1)C(=CS2)O", "cid": 10629, "name": "Compound_10629", "mw": 150.2 }, { "smiles": "CCN1C(=O)C(OC1=O)(C)C", "cid": 10630, "name": "Compound_10630", "mw": 157.17 }, { "smiles": "C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C", "cid": 10631, "name": "Compound_10631", "mw": 344.5 }, { "smiles": "C[C@@]1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O", "cid": 10632, "name": "Compound_10632", "mw": 304.47 }, { "smiles": "C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C", "cid": 10633, "name": "Compound_10633", "mw": 304.47 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)O)C", "cid": 10634, "name": "Compound_10634", "mw": 290.45 }, { "smiles": "C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C", "cid": 10635, "name": "Compound_10635", "mw": 290.45 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=O)C2=O)S(=O)(=O)O", "cid": 10637, "name": "Compound_10637", "mw": 238.22 }, { "smiles": "C1=CC2=C(C(=C1)N)C(=O)NNC2=O", "cid": 10638, "name": "Compound_10638", "mw": 177.16 }, { "smiles": "CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC", "cid": 10639, "name": "Compound_10639", "mw": 284.27 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(=O)NC2=O", "cid": 10640, "name": "Compound_10640", "mw": 175.14 }, { "smiles": "CN(C)CCCC1C2=CC=CC=C2C=CC3=CC=CC=C13", "cid": 10641, "name": "Compound_10641", "mw": 277.41 }, { "smiles": "COC1=CC=C(C=C1)C2=C(C(=O)C3=CC(=C(C(=C3O2)OC)OC)OC)OC", "cid": 10643, "name": "Compound_10643", "mw": 372.37 }, { "smiles": "C1CCN(C1)CCN2C3=CC=CC=C3SC4=CC=CC=C42.Cl", "cid": 10645, "name": "Compound_10645", "mw": 332.9 }, { "smiles": "C1CCN(C1)CCN2C3=CC=CC=C3SC4=CC=CC=C42", "cid": 10646, "name": "Compound_10646", "mw": 296.44 }, { "smiles": "C1CC(C2=CC=CC=C2C1)C3=NCCN3.Cl", "cid": 10648, "name": "Compound_10648", "mw": 236.75 }, { "smiles": "CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.[Cl-].[Cl-]", "cid": 10649, "name": "Compound_10649", "mw": 527.58 }, { "smiles": "CCCCCC(=O)CC1=C2C(=CC(=C1)OC)OC3=C(C=C(C(=C3CC(=O)CCCCC)C(=O)O)O)OC2=O", "cid": 10650, "name": "Compound_10650", "mw": 526.58 }, { "smiles": "CCC1CN2CCC1CC2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)O", "cid": 10651, "name": "Compound_10651", "mw": 326.44 }, { "smiles": "CCCC[C@@H]1[C@@H]([C@@H](OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C", "cid": 10652, "name": "Compound_10652", "mw": 520.58 }, { "smiles": "COC1=C(C=C2C3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC", "cid": 10653, "name": "Compound_10653", "mw": 355.43 }, { "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC(=CC=C2)C(=O)OCC3=CC=CC=C3", "cid": 10654, "name": "Compound_10654", "mw": 346.38 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2O)N=NC3=CC=C(C=C3)S(=O)(=O)O", "cid": 10656, "name": "Compound_10656", "mw": 328.35 }, { "smiles": "CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C", "cid": 10657, "name": "Compound_10657", "mw": 204.36 }, { "smiles": "C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3", "cid": 10658, "name": "Compound_10658", "mw": 186.17 }, { "smiles": "COC1=C2C(=C(C(=C1)CC=C)OC)OCO2", "cid": 10659, "name": "Compound_10659", "mw": 222.24 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl.CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 10660, "name": "Compound_10660", "mw": 469.97 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl", "cid": 10661, "name": "Compound_10661", "mw": 214.61 }, { "smiles": "C1=CC(=C(C=C1Br)C(=O)C(=O)C2=C(C=CC(=C2)Br)O)O", "cid": 10662, "name": "Compound_10662", "mw": 400.02 }, { "smiles": "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O", "cid": 10663, "name": "Compound_10663", "mw": 853.59 }, { "smiles": "CC1=NC=C(C(=C1O)CN)CO.Cl.Cl", "cid": 10664, "name": "Compound_10664", "mw": 241.12 }, { "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)O", "cid": 10665, "name": "Compound_10665", "mw": 163.13 }, { "smiles": "CN1C=CC(=C(C1=O)C#N)OC", "cid": 10666, "name": "Compound_10666", "mw": 164.16 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=O)C2=O", "cid": 10667, "name": "Compound_10667", "mw": 158.16 }, { "smiles": "CC(C=C(C1=CC=CS1)C2=CC=CS2)N(C)C", "cid": 10668, "name": "Compound_10668", "mw": 263.43 }, { "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)OC", "cid": 10669, "name": "Compound_10669", "mw": 285.39 }, { "smiles": "CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OC)CCN.Cl", "cid": 10670, "name": "Compound_10670", "mw": 330.86 }, { "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)N", "cid": 10671, "name": "Compound_10671", "mw": 181.24 }, { "smiles": "C1=CC2=C(C(=C(C=C2C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])O)N=O.[Na+].[Na+]", "cid": 10672, "name": "Compound_10672", "mw": 377.26 }, { "smiles": "C1=CC2=C(C(=C(C=C2C=C1S(=O)(=O)O)S(=O)(=O)O)O)N=O", "cid": 10673, "name": "Compound_10673", "mw": 333.3 }, { "smiles": "C1CN(CCN1CCCN2C(=O)C3=CC=CC=C3NC2=O)C4=CC(=CC=C4)Cl.Cl", "cid": 10674, "name": "Compound_10674", "mw": 435.36 }, { "smiles": "C1CN(CCN1CCCN2C(=O)C3=CC=CC=C3NC2=O)C4=CC(=CC=C4)Cl", "cid": 10675, "name": "Compound_10675", "mw": 398.89 }, { "smiles": "C1=CC2=C(C=CC(=C2)S(=O)(=O)O)C(=C1)S(=O)(=O)O", "cid": 10676, "name": "Compound_10676", "mw": 288.3 }, { "smiles": "C1=CC2=C(C=CC(=N2)C(=O)O)C(=C1)[N+](=O)[O-]", "cid": 10677, "name": "Compound_10677", "mw": 218.17 }, { "smiles": "CC(=O)OC1=C(C(=CC=C1)OC(=O)C)OC(=O)C", "cid": 10678, "name": "Compound_10678", "mw": 252.22 }, { "smiles": "C1C2=C(C=CC(=C2)N)C3=C1C=C(C=C3)N", "cid": 10679, "name": "Compound_10679", "mw": 196.25 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2", "cid": 10680, "name": "Compound_10680", "mw": 222.24 }, { "smiles": "CC1C(=O)N(C(=O)O1)CC=C", "cid": 10683, "name": "Compound_10683", "mw": 155.15 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CC(CO)N", "cid": 10684, "name": "Compound_10684", "mw": 190.25 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCO", "cid": 10685, "name": "Compound_10685", "mw": 161.2 }, { "smiles": "CC1=C(C(=CC=C1)C)C", "cid": 10686, "name": "Compound_10686", "mw": 120.19 }, { "smiles": "CC1=C(C(=CC=C1)O)C", "cid": 10687, "name": "Compound_10687", "mw": 122.17 }, { "smiles": "CC1=C(C(=O)C=CC1=O)C", "cid": 10688, "name": "Compound_10688", "mw": 136.15 }, { "smiles": "C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O", "cid": 10690, "name": "Compound_10690", "mw": 196.16 }, { "smiles": "C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Cu+2]", "cid": 10692, "name": "Compound_10692", "mw": 453.84 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)N", "cid": 10693, "name": "Compound_10693", "mw": 265.35 }, { "smiles": "CC1=CC(=C(C(=C1C)O)C)C", "cid": 10694, "name": "Compound_10694", "mw": 150.22 }, { "smiles": "CC1=CC(=C(C(=C1)C)C)C", "cid": 10695, "name": "Compound_10695", "mw": 134.22 }, { "smiles": "CC1=CC(=CC(=C1C)C)O", "cid": 10696, "name": "Compound_10696", "mw": 136.19 }, { "smiles": "CC1=CC(=CC(=C1C)O)O", "cid": 10697, "name": "Compound_10697", "mw": 138.17 }, { "smiles": "CC1=CC(=C(C(=C1)C)O)C", "cid": 10698, "name": "Compound_10698", "mw": 136.19 }, { "smiles": "C1=C(C=C(C(=C1N)O)Cl)Cl", "cid": 10699, "name": "Compound_10699", "mw": 178.02 }, { "smiles": "C1=CSC(=C1)C(=O)O", "cid": 10700, "name": "Compound_10700", "mw": 128.15 }, { "smiles": "C1=CN=C(N1)[N+](=O)[O-]", "cid": 10701, "name": "Compound_10701", "mw": 113.08 }, { "smiles": "CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)C", "cid": 10702, "name": "Compound_10702", "mw": 717.94 }, { "smiles": "CC1=CC=CC=C1C(C)C", "cid": 10703, "name": "Compound_10703", "mw": 134.22 }, { "smiles": "CC1=CC=CC=C1C(=O)N", "cid": 10704, "name": "Compound_10704", "mw": 135.17 }, { "smiles": "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O", "cid": 10705, "name": "Compound_10705", "mw": 607.36 }, { "smiles": "CC(=O)C1=C(C(=C(C=C1)O)O)O", "cid": 10706, "name": "Compound_10706", "mw": 168.15 }, { "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 10707, "name": "Compound_10707", "mw": 168.11 }, { "smiles": "C1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)O", "cid": 10708, "name": "Compound_10708", "mw": 210.14 }, { "smiles": "C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]", "cid": 10709, "name": "Compound_10709", "mw": 212.12 }, { "smiles": "C1=CC=C(C(=C1)C(=O)C(=O)O)C(=O)O", "cid": 10710, "name": "Compound_10710", "mw": 194.14 }, { "smiles": "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O", "cid": 10712, "name": "Compound_10712", "mw": 342.3 }, { "smiles": "CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3Cl)C(=O)N[C@@H](CCC(=O)O)C(=O)O)Cl", "cid": 10713, "name": "Compound_10713", "mw": 523.34 }, { "smiles": "CC1=CC(=C(C=C1C)C(=O)O)C", "cid": 10714, "name": "Compound_10714", "mw": 164.2 }, { "smiles": "CC(C)C(CC=C)C(=O)NC(=O)N", "cid": 10715, "name": "Compound_10715", "mw": 184.24 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)O.N", "cid": 10716, "name": "Compound_10716", "mw": 155.15 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)C(=O)O)O", "cid": 10718, "name": "Compound_10718", "mw": 257.24 }, { "smiles": "CCC1=CC2=C(C=CC2=C(C=C1)C)C", "cid": 10719, "name": "Compound_10719", "mw": 184.28 }, { "smiles": "CC1=C(C2CCC1C2)C", "cid": 10720, "name": "Compound_10720", "mw": 122.21 }, { "smiles": "CC1=CC=CC=C1C#N", "cid": 10721, "name": "Compound_10721", "mw": 117.15 }, { "smiles": "CC1=CC=CC=C1C=O", "cid": 10722, "name": "Compound_10722", "mw": 120.15 }, { "smiles": "C1CC(C2=CC=CC=C2C1)O", "cid": 10723, "name": "Compound_10723", "mw": 148.2 }, { "smiles": "C1CC2=CC=CC=C2C(=O)C1", "cid": 10724, "name": "Compound_10724", "mw": 146.19 }, { "smiles": "C1=CC=C(C=C1)C(CO)C(=O)O", "cid": 10726, "name": "Compound_10726", "mw": 166.18 }, { "smiles": "CCN(C1=CC=CC=C1)C(=O)C", "cid": 10727, "name": "Compound_10727", "mw": 163.22 }, { "smiles": "CCOC(=O)C1=CC=CC=C1OC(=O)C", "cid": 10728, "name": "Compound_10728", "mw": 208.21 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC=CC3=C2O", "cid": 10731, "name": "Compound_10731", "mw": 194.23 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)O)O.N", "cid": 10732, "name": "Compound_10732", "mw": 169.18 }, { "smiles": "CC[NH+](C)C(C)C(C1=CC=CC=C1)O.[Cl-]", "cid": 10733, "name": "Compound_10733", "mw": 229.75 }, { "smiles": "CCN(C)C(C)C(C1=CC=CC=C1)O", "cid": 10734, "name": "Compound_10734", "mw": 193.29 }, { "smiles": "CCN(CC)C(=O)C1=CC=NC=C1", "cid": 10735, "name": "Compound_10735", "mw": 178.24 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(C(C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl", "cid": 10736, "name": "Compound_10736", "mw": 561.55 }, { "smiles": "CN(C)C1=CC=C(C=C1)C(=O)C2=CC=CC=C2", "cid": 10737, "name": "Compound_10737", "mw": 225.29 }, { "smiles": "C1=CC=C(C=C1)N(C2=CC=CC=C2)N.Cl", "cid": 10738, "name": "Compound_10738", "mw": 220.7 }, { "smiles": "C1=CC=C(C=C1)N(C2=CC=CC=C2)N", "cid": 10739, "name": "Compound_10739", "mw": 184.24 }, { "smiles": "C=C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 10740, "name": "Compound_10740", "mw": 180.25 }, { "smiles": "COC1=CC(=CC(=C1O)OC)CO", "cid": 10741, "name": "Compound_10741", "mw": 184.19 }, { "smiles": "COC1=CC(=CC(=C1O)OC)C(=O)O", "cid": 10742, "name": "Compound_10742", "mw": 198.17 }, { "smiles": "COC1=CC(=CC(=C1O)OC)C=CC(=O)O", "cid": 10743, "name": "Compound_10743", "mw": 224.21 }, { "smiles": "C1=CC=C2C(=C1)C=CC=N2.OS(=O)(=O)O", "cid": 10744, "name": "Compound_10744", "mw": 227.24 }, { "smiles": "CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC=C2C(=O)O", "cid": 10745, "name": "Compound_10745", "mw": 300.27 }, { "smiles": "C1CCC(C(C1)CC2=CC(=C(C(=C2)I)O)I)C(=O)O", "cid": 10746, "name": "Compound_10746", "mw": 486.09 }, { "smiles": "C1CC2=CC=CC=C2CC1O", "cid": 10747, "name": "Compound_10747", "mw": 148.2 }, { "smiles": "COC1=CC2=C(C=C1)C=CC(=O)O2", "cid": 10748, "name": "Compound_10748", "mw": 176.17 }, { "smiles": "C1=CC(=CC=C1C(=O)N)[As](SCC(=O)O)SCC(=O)O", "cid": 10749, "name": "Compound_10749", "mw": 377.28 }, { "smiles": "C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.Cl.Cl", "cid": 10750, "name": "Compound_10750", "mw": 282.17 }, { "smiles": "C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)O", "cid": 10752, "name": "Compound_10752", "mw": 190.15 }, { "smiles": "CC(=O)NC1=NC(=CS1)C2=CC=C(O2)[N+](=O)[O-]", "cid": 10753, "name": "Compound_10753", "mw": 253.24 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N)N.Cl.Cl", "cid": 10754, "name": "Compound_10754", "mw": 257.16 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)[NH3+])[NH3+].[O-]S(=O)(=O)[O-]", "cid": 10755, "name": "Compound_10755", "mw": 282.32 }, { "smiles": "CCCCOC1=CC=CC=C1NC(=O)C", "cid": 10756, "name": "Compound_10756", "mw": 207.27 }, { "smiles": "C1=CC=C(C=C1)C(=O)CCl", "cid": 10757, "name": "Compound_10757", "mw": 154.6 }, { "smiles": "C1=CC=C(C=C1)C(C#N)O", "cid": 10758, "name": "Compound_10758", "mw": 133.15 }, { "smiles": "CCCCOC(=O)C1=CC(=O)CC(O1)(C)C", "cid": 10760, "name": "Compound_10760", "mw": 226.27 }, { "smiles": "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O.[Cl-]", "cid": 10761, "name": "Compound_10761", "mw": 380.79 }, { "smiles": "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[N+](=O)([O-])[O-]", "cid": 10762, "name": "Compound_10762", "mw": 327.37 }, { "smiles": "CCCCN(CCCC)C(=O)OCC[N+](C)(C)CC.CCCCN(CCCC)C(=O)OCC[N+](C)(C)CC.[O-]S(=O)(=O)[O-]", "cid": 10763, "name": "Compound_10763", "mw": 642.95 }, { "smiles": "CCC(C)(CN(C)C)OC(=O)C1=CC=CC=C1.Cl", "cid": 10766, "name": "Compound_10766", "mw": 271.79 }, { "smiles": "CCC(C)(CN(C)C)OC(=O)C1=CC=CC=C1", "cid": 10767, "name": "Compound_10767", "mw": 235.33 }, { "smiles": "CC(CN(C)C)C(C)OC(=O)C1=CC=C(C=C1)N.Cl", "cid": 10768, "name": "Compound_10768", "mw": 286.8 }, { "smiles": "CC(CN(C)C)C(C)OC(=O)C1=CC=C(C=C1)N", "cid": 10769, "name": "Compound_10769", "mw": 250.34 }, { "smiles": "CC(CNC1CCCCC1)OC(=O)C2=CC=CC=C2", "cid": 10770, "name": "Compound_10770", "mw": 261.37 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N.Cl", "cid": 10771, "name": "Compound_10771", "mw": 248.72 }, { "smiles": "COC1=CC2=C(C=C1)NC(=O)O2", "cid": 10772, "name": "Compound_10772", "mw": 165.15 }, { "smiles": "C1=CC=C(C=C1)C(=O)NNC2=CC=CC=C2", "cid": 10774, "name": "Compound_10774", "mw": 212.25 }, { "smiles": "CC1=CC=CC=C1OCC(COC(=O)N)O", "cid": 10775, "name": "Compound_10775", "mw": 225.24 }, { "smiles": "CNCCC1=CC2=C(C=C1)OCO2", "cid": 10776, "name": "Compound_10776", "mw": 179.22 }, { "smiles": "CC(=O)NC1=CC=CC=C1Cl", "cid": 10777, "name": "Compound_10777", "mw": 169.61 }, { "smiles": "CC1=CC=CC=C1OC(=O)C", "cid": 10778, "name": "Compound_10778", "mw": 150.18 }, { "smiles": "C1=CC(=CC=C1C=CC2=C(C=C(C=C2)C(=N)N)O)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O", "cid": 10779, "name": "Compound_10779", "mw": 532.6 }, { "smiles": "CCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", "cid": 10780, "name": "Compound_10780", "mw": 249.09 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=CC=C2.Cl", "cid": 10781, "name": "Compound_10781", "mw": 297.83 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=CC=C2", "cid": 10782, "name": "Compound_10782", "mw": 261.37 }, { "smiles": "CC1=C(SC=N1)CCCl", "cid": 10783, "name": "Compound_10783", "mw": 161.66 }, { "smiles": "C1=CC=C(C(=C1)O)I", "cid": 10784, "name": "Compound_10784", "mw": 220.01 }, { "smiles": "C1CCC(=O)C(C1)O", "cid": 10785, "name": "Compound_10785", "mw": 114.14 }, { "smiles": "C(C=O)C(C(CO)O)O", "cid": 10786, "name": "Compound_10786", "mw": 134.13 }, { "smiles": "C1=CC(=C(C=C1O)O)O", "cid": 10787, "name": "Compound_10787", "mw": 126.11 }, { "smiles": "CN1CN(C(=S)SC1)C", "cid": 10788, "name": "Compound_10788", "mw": 162.28 }, { "smiles": "C1=CC=C(C(=O)C=C1)O", "cid": 10789, "name": "Compound_10789", "mw": 122.12 }, { "smiles": "C(CCCC(C(CCCCCCO)O)O)CCCC(=O)O", "cid": 10790, "name": "Compound_10790", "mw": 304.43 }, { "smiles": "C(=O)(O)[O-].C(=O)([O-])[O-].[Na+].[Na+].[Na+]", "cid": 10791, "name": "Compound_10791", "mw": 189.99 }, { "smiles": "CCC(CBr)Br", "cid": 10792, "name": "Compound_10792", "mw": 215.92 }, { "smiles": "C(C(=O)CCl)Cl", "cid": 10793, "name": "Compound_10793", "mw": 126.97 }, { "smiles": "CC(OC)OC", "cid": 10795, "name": "Compound_10795", "mw": 90.12 }, { "smiles": "C(=O)([O-])[O-].[Cs+].[Cs+]", "cid": 10796, "name": "Compound_10796", "mw": 325.82 }, { "smiles": "CC1=CC=CO1", "cid": 10797, "name": "Compound_10797", "mw": 82.1 }, { "smiles": "CC1=NCCN1", "cid": 10798, "name": "Compound_10798", "mw": 84.12 }, { "smiles": "CCNCC.CC(=O)NC1=C(C=CC(=C1)[As](=O)(O)O)O", "cid": 10799, "name": "Compound_10799", "mw": 348.23 }, { "smiles": "CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]", "cid": 10800, "name": "Compound_10800", "mw": 198.13 }, { "smiles": "CCCCC(C(=O)O)C(=O)O", "cid": 10801, "name": "Compound_10801", "mw": 160.17 }, { "smiles": "CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO.Br.[Br-]", "cid": 10802, "name": "Compound_10802", "mw": 420.15 }, { "smiles": "C(CCCCN=C(N)N)CCCC(C(CCCN)NC(=O)CCCCCCCCN=C(N)N)O", "cid": 10804, "name": "Compound_10804", "mw": 484.73 }, { "smiles": "COC1=C(C=CC(=C1)C(CO)O)O", "cid": 10805, "name": "Compound_10805", "mw": 184.19 }, { "smiles": "CC(=C)C(=O)OC1=CC(=CC=CC1=O)N=NC2=CC=CC=C2", "cid": 10806, "name": "Compound_10806", "mw": 294.31 }, { "smiles": "CCOC(=O)C(C)Cl", "cid": 10807, "name": "Compound_10807", "mw": 136.58 }, { "smiles": "CCOC(=O)C(Cl)Cl", "cid": 10808, "name": "Compound_10808", "mw": 157.0 }, { "smiles": "C1=CC(=C(C=C1[As](=O)(O)[O-])NCS(=O)[O-])O.[Na+].[Na+]", "cid": 10809, "name": "Compound_10809", "mw": 355.11 }, { "smiles": "C1=CC(=C(C=C1[As](=O)(O)O)NCS(=O)O)O", "cid": 10810, "name": "Compound_10810", "mw": 311.15 }, { "smiles": "CC(C)(C)C1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N", "cid": 10811, "name": "Compound_10811", "mw": 312.42 }, { "smiles": "CC1=CC(=CC=C1)C(C)C", "cid": 10812, "name": "Compound_10812", "mw": 134.22 }, { "smiles": "CC1=CC(=NC(=N1)Cl)N(C)C", "cid": 10813, "name": "Compound_10813", "mw": 171.63 }, { "smiles": "C1=C(C=C(C(=C1C(=O)OC2=CC(=C(C(=C2)O)O)O)O)O)C(=O)O", "cid": 10814, "name": "Compound_10814", "mw": 322.23 }, { "smiles": "COC(=O)C1=CC(=C(C=C1)O)N", "cid": 10815, "name": "Compound_10815", "mw": 167.16 }, { "smiles": "C1=CC(=CC=C1C(=O)NN)Cl", "cid": 10816, "name": "Compound_10816", "mw": 170.6 }, { "smiles": "CC1=CC=C(C=C1)C(C)O", "cid": 10817, "name": "Compound_10817", "mw": 136.19 }, { "smiles": "CC1=CC=C(C=C1)S(=O)O", "cid": 10818, "name": "Compound_10818", "mw": 156.21 }, { "smiles": "CC(=C)C1CCC(=CC1)CO", "cid": 10819, "name": "Compound_10819", "mw": 152.24 }, { "smiles": "CC(C)C1=CC=C(C=C1)C(=O)O", "cid": 10820, "name": "Compound_10820", "mw": 164.2 }, { "smiles": "C#CC1=CC=CC=C1", "cid": 10821, "name": "Compound_10821", "mw": 102.14 }, { "smiles": "CCC1=CC=NC=C1", "cid": 10822, "name": "Compound_10822", "mw": 107.16 }, { "smiles": "CCC1=CN=CC=C1", "cid": 10823, "name": "Compound_10823", "mw": 107.16 }, { "smiles": "COC1=CC=CC(=C1)N", "cid": 10824, "name": "Compound_10824", "mw": 123.15 }, { "smiles": "C1=CC=C(C=C1)CS(=O)(=O)NC2=CC=C(C=C2)C(=O)O", "cid": 10825, "name": "Compound_10825", "mw": 291.33 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Ce+3]", "cid": 10826, "name": "Compound_10826", "mw": 317.25 }, { "smiles": "CCOC1=CC=C(C=C1)N=C(NC2=CC=C(C=C2)OC)NC3=CC=C(C=C3)OC.Cl", "cid": 10827, "name": "Compound_10827", "mw": 427.93 }, { "smiles": "CCOC1=CC=C(C=C1)N=C(NC2=CC=C(C=C2)OC)NC3=CC=C(C=C3)OC", "cid": 10828, "name": "Compound_10828", "mw": 391.47 }, { "smiles": "CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)OC", "cid": 10829, "name": "Compound_10829", "mw": 332.31 }, { "smiles": "C1CCN(CC1)CC(COC(=O)NC2=CC=CC=C2)OC(=O)NC3=CC=CC=C3.Cl", "cid": 10830, "name": "Compound_10830", "mw": 433.94 }, { "smiles": "C1CCN(CC1)CC(COC(=O)NC2=CC=CC=C2)OC(=O)NC3=CC=CC=C3", "cid": 10831, "name": "Compound_10831", "mw": 397.48 }, { "smiles": "C1=CC=C(C=C1)NC2=NC=NC(=N2)N", "cid": 10832, "name": "Compound_10832", "mw": 187.21 }, { "smiles": "C1=C(C=C(C(=C1Br)O)Br)CC(C(=O)O)N", "cid": 10833, "name": "Compound_10833", "mw": 338.98 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)C3=CC=CC=C3", "cid": 10834, "name": "Compound_10834", "mw": 245.32 }, { "smiles": "C1=C(C(=O)C(=CC1=NCl)Br)Br", "cid": 10835, "name": "Compound_10835", "mw": 299.35 }, { "smiles": "C[C@@H](CC1=CC=CC=C1)NC", "cid": 10836, "name": "Compound_10836", "mw": 149.24 }, { "smiles": "C1=CC=C(C=C1)NC(=O)NN", "cid": 10837, "name": "Compound_10837", "mw": 151.17 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OC3CCCCC3.Cl", "cid": 10838, "name": "Compound_10838", "mw": 395.97 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OC3CCCCC3", "cid": 10839, "name": "Compound_10839", "mw": 359.51 }, { "smiles": "CC1=CC=C(C=C1)[Hg]C2=CC=C(C=C2)C", "cid": 10840, "name": "Compound_10840", "mw": 382.86 }, { "smiles": "C1=CC(=CC=C1N)NC2=CC=C(C=C2)N", "cid": 10841, "name": "Compound_10841", "mw": 199.26 }, { "smiles": "C1=CC(=CC(=C1)SSC2=CC=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 10842, "name": "Compound_10842", "mw": 308.34 }, { "smiles": "CC1=CC(=CC=C1)NC(=O)C", "cid": 10843, "name": "Compound_10843", "mw": 149.19 }, { "smiles": "C1=CC(=C(C=C1[As]=O)N)O.Cl", "cid": 10844, "name": "Compound_10844", "mw": 235.5 }, { "smiles": "C1=CC(=C(C=C1[As]=O)N)O", "cid": 10845, "name": "Compound_10845", "mw": 199.04 }, { "smiles": "C1=CC(=C(C=C1[Hg])Cl)O.O", "cid": 10846, "name": "Compound_10846", "mw": 346.16 }, { "smiles": "C1=CC(=C(C=C1[Hg])Cl)O", "cid": 10847, "name": "Compound_10847", "mw": 328.14 }, { "smiles": "CCN(CCCl)CCCl", "cid": 10848, "name": "Compound_10848", "mw": 170.08 }, { "smiles": "C=CCN(CC=C)C#N", "cid": 10849, "name": "Compound_10849", "mw": 122.17 }, { "smiles": "CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC", "cid": 10850, "name": "Compound_10850", "mw": 470.69 }, { "smiles": "CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC", "cid": 10851, "name": "Compound_10851", "mw": 639.02 }, { "smiles": "C1=CC=C(C=C1)CSC(=N)N.Cl", "cid": 10852, "name": "Compound_10852", "mw": 202.71 }, { "smiles": "C1=CC=C(C=C1)CNC(=O)N", "cid": 10853, "name": "Compound_10853", "mw": 150.18 }, { "smiles": "CC1=CC=C(C=C1)CCC2=CC=C(C=C2)C", "cid": 10854, "name": "Compound_10854", "mw": 210.32 }, { "smiles": "C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)N", "cid": 10855, "name": "Compound_10855", "mw": 212.26 }, { "smiles": "C1=CC=C(C=C1)OCC(CO)O", "cid": 10857, "name": "Compound_10857", "mw": 168.19 }, { "smiles": "C1=CC=C(C=C1)C=NC2=CC=CC=C2", "cid": 10858, "name": "Compound_10858", "mw": 181.24 }, { "smiles": "CN(CCC1CCCCC1)CCC2CCCCC2", "cid": 10859, "name": "Compound_10859", "mw": 251.46 }, { "smiles": "C1=CC=C(C=C1)NNC(=O)N=NC2=CC=CC=C2", "cid": 10860, "name": "Compound_10860", "mw": 240.27 }, { "smiles": "CCCCOC(=O)C=CC1=CC=CC=C1", "cid": 10861, "name": "Compound_10861", "mw": 204.27 }, { "smiles": "CCN(CC)CCCOC(=O)C=CC1=CC=CC=C1.Cl", "cid": 10862, "name": "Compound_10862", "mw": 297.83 }, { "smiles": "CCN(CC)CCCOC(=O)C=CC1=CC=CC=C1", "cid": 10863, "name": "Compound_10863", "mw": 261.37 }, { "smiles": "CCCCCC1=CC=CC=C1", "cid": 10864, "name": "Compound_10864", "mw": 148.25 }, { "smiles": "C1=CC=C(C=C1)CCNN=C(N)N", "cid": 10865, "name": "Compound_10865", "mw": 178.24 }, { "smiles": "CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=CC=C1.[Br-]", "cid": 10866, "name": "Compound_10866", "mw": 414.47 }, { "smiles": "C1=CC=C(C=C1)CSCC2=CC=CC=C2", "cid": 10867, "name": "Compound_10867", "mw": 214.33 }, { "smiles": "C1CCC(CC1)N=C=NC2CCCCC2", "cid": 10868, "name": "Compound_10868", "mw": 206.33 }, { "smiles": "COCC1=CC=CC=C1", "cid": 10869, "name": "Compound_10869", "mw": 122.17 }, { "smiles": "CC(C)CC1=CC=CC=C1", "cid": 10870, "name": "Compound_10870", "mw": 134.22 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)Cl", "cid": 10871, "name": "Compound_10871", "mw": 169.61 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N", "cid": 10872, "name": "Compound_10872", "mw": 240.31 }, { "smiles": "CCOCC1=CC=CC=C1", "cid": 10873, "name": "Compound_10873", "mw": 136.19 }, { "smiles": "CCCCC1=CN=CC=C1", "cid": 10874, "name": "Compound_10874", "mw": 135.21 }, { "smiles": "CC1=CC=C(C=C1)NN", "cid": 10875, "name": "Compound_10875", "mw": 122.17 }, { "smiles": "C1=COC(=C1)C=CC(=O)O", "cid": 10876, "name": "Compound_10876", "mw": 138.12 }, { "smiles": "CCOC(=O)NCCNC(=O)OCC", "cid": 10880, "name": "Compound_10880", "mw": 204.23 }, { "smiles": "C1=CC=CC(=O)C=C1", "cid": 10881, "name": "Compound_10881", "mw": 106.12 }, { "smiles": "CCCCC(=O)OCC", "cid": 10882, "name": "Compound_10882", "mw": 130.19 }, { "smiles": "CCOC(=O)CCC(=O)C", "cid": 10883, "name": "Compound_10883", "mw": 144.17 }, { "smiles": "CCOC(=O)NCC(C)C", "cid": 10884, "name": "Compound_10884", "mw": 145.2 }, { "smiles": "CCCC(=O)OCC(C)C", "cid": 10885, "name": "Compound_10885", "mw": 144.21 }, { "smiles": "CCCCCC(=O)OCCCCC", "cid": 10886, "name": "Compound_10886", "mw": 186.29 }, { "smiles": "CCCCCCCCC(=O)CCCCCCCC", "cid": 10887, "name": "Compound_10887", "mw": 254.46 }, { "smiles": "CCCCCCCCCCCC(=O)CCCCCCCCCCC", "cid": 10888, "name": "Compound_10888", "mw": 338.62 }, { "smiles": "CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC", "cid": 10889, "name": "Compound_10889", "mw": 480.86 }, { "smiles": "CCCCCOC(=O)CCC", "cid": 10890, "name": "Compound_10890", "mw": 158.24 }, { "smiles": "CC1=CC=C(C=C1)N.Cl", "cid": 10891, "name": "Compound_10891", "mw": 143.62 }, { "smiles": "C1=CC(=CC=C1F)F", "cid": 10892, "name": "Compound_10892", "mw": 114.09 }, { "smiles": "C1=CC(=CC=C1N)I", "cid": 10893, "name": "Compound_10893", "mw": 219.02 }, { "smiles": "C1=CC(=CC=C1O)I", "cid": 10894, "name": "Compound_10894", "mw": 220.01 }, { "smiles": "CCC(=O)OCC(C)C", "cid": 10895, "name": "Compound_10895", "mw": 130.19 }, { "smiles": "CCCCCC(C)NC", "cid": 10896, "name": "Compound_10896", "mw": 129.25 }, { "smiles": "C(=CBr)Br", "cid": 10897, "name": "Compound_10897", "mw": 185.85 }, { "smiles": "C(CBr)O", "cid": 10898, "name": "Compound_10898", "mw": 124.96 }, { "smiles": "CCCCl", "cid": 10899, "name": "Compound_10899", "mw": 78.54 }, { "smiles": "C(=CCl)Cl", "cid": 10900, "name": "Compound_10900", "mw": 96.94 }, { "smiles": "C(C#N)N", "cid": 10901, "name": "Compound_10901", "mw": 56.07 }, { "smiles": "C(CS)S", "cid": 10902, "name": "Compound_10902", "mw": 94.2 }, { "smiles": "CCOC", "cid": 10903, "name": "Compound_10903", "mw": 60.1 }, { "smiles": "C(=O)O.N", "cid": 10904, "name": "Compound_10904", "mw": 63.06 }, { "smiles": "CC(C)(C)ON=O", "cid": 10906, "name": "Compound_10906", "mw": 103.12 }, { "smiles": "CC(C)CC(C)(C)C", "cid": 10907, "name": "Compound_10907", "mw": 114.23 }, { "smiles": "CC(=O)OC(C)(C)C", "cid": 10908, "name": "Compound_10908", "mw": 116.16 }, { "smiles": "CC(C)(O)S(=O)(=O)O", "cid": 10910, "name": "Compound_10910", "mw": 140.16 }, { "smiles": "C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)C", "cid": 10911, "name": "Compound_10911", "mw": 444.93 }, { "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C", "cid": 10912, "name": "Compound_10912", "mw": 533.16 }, { "smiles": "C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C", "cid": 10913, "name": "Compound_10913", "mw": 370.78 }, { "smiles": "C[Si]1(O[Si](O[Si](O1)(C)C)(C)C)C", "cid": 10914, "name": "Compound_10914", "mw": 222.46 }, { "smiles": "CC(=O)O.CC(=O)O.O=[U]=O", "cid": 10915, "name": "Compound_10915", "mw": 390.13 }, { "smiles": "C[N+](C)(C)C[C@@H](CC(=O)[O-])O", "cid": 10917, "name": "Compound_10917", "mw": 161.2 }, { "smiles": "C[N+](C)(C)CCCCC[N+](C)(C)C.[Br-].[Br-]", "cid": 10919, "name": "Compound_10919", "mw": 348.17 }, { "smiles": "C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-]", "cid": 10921, "name": "Compound_10921", "mw": 418.3 }, { "smiles": "CC(C)CCN.Cl", "cid": 10922, "name": "Compound_10922", "mw": 123.63 }, { "smiles": "C(=C[As](Cl)Cl)Cl", "cid": 10923, "name": "Compound_10923", "mw": 207.32 }, { "smiles": "CC(C)CCI", "cid": 10924, "name": "Compound_10924", "mw": 198.05 }, { "smiles": "CC(C)CCS", "cid": 10925, "name": "Compound_10925", "mw": 104.22 }, { "smiles": "CCCC(Cl)Cl", "cid": 10926, "name": "Compound_10926", "mw": 127.01 }, { "smiles": "CCCC(=O)N", "cid": 10927, "name": "Compound_10927", "mw": 87.12 }, { "smiles": "CCOC(=O)Cl", "cid": 10928, "name": "Compound_10928", "mw": 108.52 }, { "smiles": "CC(C)ON=O", "cid": 10929, "name": "Compound_10929", "mw": 89.09 }, { "smiles": "CC(C)CC(=O)N", "cid": 10930, "name": "Compound_10930", "mw": 101.15 }, { "smiles": "CC(=CC(=O)O)C", "cid": 10931, "name": "Compound_10931", "mw": 100.12 }, { "smiles": "CC(CC(=O)O)N", "cid": 10932, "name": "Compound_10932", "mw": 103.12 }, { "smiles": "CC1=CSC(=N1)C", "cid": 10934, "name": "Compound_10934", "mw": 113.19 }, { "smiles": "C1=CC(=O)NC1=O", "cid": 10935, "name": "Compound_10935", "mw": 97.07 }, { "smiles": "CCC(C)(C)OC(C(Cl)(Cl)Cl)O", "cid": 10936, "name": "Compound_10936", "mw": 235.54 }, { "smiles": "C[N+](C)(C)CC1=CC=CO1.[I-]", "cid": 10937, "name": "Compound_10937", "mw": 267.11 }, { "smiles": "C[N+](C)(C)CC1COCO1.[I-]", "cid": 10939, "name": "Compound_10939", "mw": 273.11 }, { "smiles": "C1=CC(=CC(=C1)N)N.Cl.Cl", "cid": 10941, "name": "Compound_10941", "mw": 181.07 }, { "smiles": "C1=CC(=CC(=C1)N)N.OS(=O)(=O)O", "cid": 10942, "name": "Compound_10942", "mw": 206.22 }, { "smiles": "C1=CC(=CC(=C1)Cl)Cl", "cid": 10943, "name": "Compound_10943", "mw": 147.0 }, { "smiles": "CCOC(=O)NC(C(Cl)(Cl)Cl)O", "cid": 10944, "name": "Compound_10944", "mw": 236.48 }, { "smiles": "COC(=O)CC(CF)Cl", "cid": 10945, "name": "Compound_10945", "mw": 154.57 }, { "smiles": "C(C(=O)OC(=O)CCl)Cl", "cid": 10946, "name": "Compound_10946", "mw": 170.98 }, { "smiles": "CC1CCCCCCCCCCCCC(=O)C1", "cid": 10947, "name": "Compound_10947", "mw": 238.41 }, { "smiles": "CCCC(C)OC(=O)N", "cid": 10948, "name": "Compound_10948", "mw": 131.17 }, { "smiles": "CC1=NC(=NC(=N1)N)N", "cid": 10949, "name": "Compound_10949", "mw": 125.14 }, { "smiles": "CC(CC(=O)C)OC(=O)C", "cid": 10950, "name": "Compound_10950", "mw": 144.17 }, { "smiles": "C1=CC=C(C=C1)N.C1=CC=C(C=C1)N.OS(=O)(=O)O", "cid": 10951, "name": "Compound_10951", "mw": 284.34 }, { "smiles": "C1CCC(CC1)Cl", "cid": 10952, "name": "Compound_10952", "mw": 118.61 }, { "smiles": "C1CCOC(=O)C1", "cid": 10953, "name": "Compound_10953", "mw": 100.12 }, { "smiles": "C1CCCC=CCCCCCCCC(=O)CCC1", "cid": 10954, "name": "Compound_10954", "mw": 250.43 }, { "smiles": "CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC", "cid": 10955, "name": "Compound_10955", "mw": 394.73 }, { "smiles": "CC(C)CCC#N", "cid": 10956, "name": "Compound_10956", "mw": 97.16 }, { "smiles": "CC(C)COC=O", "cid": 10957, "name": "Compound_10957", "mw": 102.13 }, { "smiles": "CC(C)CON=O", "cid": 10958, "name": "Compound_10958", "mw": 103.12 }, { "smiles": "CC(=O)OCCCl", "cid": 10959, "name": "Compound_10959", "mw": 122.55 }, { "smiles": "CC(=O)OCCO", "cid": 10960, "name": "Compound_10960", "mw": 104.11 }, { "smiles": "[C-]#N.[C-]#N.[Ba+2]", "cid": 10961, "name": "Compound_10961", "mw": 189.36 }, { "smiles": "CCCCI", "cid": 10962, "name": "Compound_10962", "mw": 184.02 }, { "smiles": "C(CCl)C#N", "cid": 10963, "name": "Compound_10963", "mw": 89.53 }, { "smiles": "C(C=O)C=O", "cid": 10964, "name": "Compound_10964", "mw": 72.06 }, { "smiles": "CSCCCl", "cid": 10965, "name": "Compound_10965", "mw": 110.61 }, { "smiles": "CCN=C=S", "cid": 10966, "name": "Compound_10966", "mw": 87.15 }, { "smiles": "C(OCCl)Cl", "cid": 10967, "name": "Compound_10967", "mw": 114.96 }, { "smiles": "CCSC#N", "cid": 10968, "name": "Compound_10968", "mw": 87.15 }, { "smiles": "CC(CCCC(C)(C)O)N.Cl", "cid": 10969, "name": "Compound_10969", "mw": 181.71 }, { "smiles": "C(CC(=O)Cl)C(=O)Cl", "cid": 10970, "name": "Compound_10970", "mw": 154.98 }, { "smiles": "C(#CC(=O)N)C(=O)N", "cid": 10971, "name": "Compound_10971", "mw": 112.09 }, { "smiles": "CC(=O)NCC(=O)O", "cid": 10972, "name": "Compound_10972", "mw": 117.1 }, { "smiles": "CC(C)COC(=O)N", "cid": 10973, "name": "Compound_10973", "mw": 117.15 }, { "smiles": "CC(C)CO[N+](=O)[O-]", "cid": 10974, "name": "Compound_10974", "mw": 119.12 }, { "smiles": "CC(C)(CCCC(=C)C=C)O", "cid": 10975, "name": "Compound_10975", "mw": 154.25 }, { "smiles": "CCCCCC(C)O", "cid": 10976, "name": "Compound_10976", "mw": 116.2 }, { "smiles": "CCCCCCl", "cid": 10977, "name": "Compound_10977", "mw": 106.6 }, { "smiles": "CCCC[Hg]Cl", "cid": 10978, "name": "Compound_10978", "mw": 293.16 }, { "smiles": "CCCON=O", "cid": 10979, "name": "Compound_10979", "mw": 89.09 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].[Ba+2]", "cid": 10980, "name": "Compound_10980", "mw": 255.42 }, { "smiles": "[Be+2].CC(=O)[O-].CC(=O)[O-]", "cid": 10981, "name": "Compound_10981", "mw": 127.1 }, { "smiles": "CC(C)CCCC(C)N", "cid": 10982, "name": "Compound_10982", "mw": 129.25 }, { "smiles": "CC(=CCN=C(N)N)C", "cid": 10983, "name": "Compound_10983", "mw": 127.19 }, { "smiles": "CC(C)CCOC(=O)N", "cid": 10984, "name": "Compound_10984", "mw": 131.17 }, { "smiles": "CC(C)CCO[N+](=O)[O-]", "cid": 10985, "name": "Compound_10985", "mw": 133.15 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].[Cd+2]", "cid": 10986, "name": "Compound_10986", "mw": 230.5 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].[Sr+2]", "cid": 10987, "name": "Compound_10987", "mw": 205.71 }, { "smiles": "CC(C)CCNCCC(C)C", "cid": 10988, "name": "Compound_10988", "mw": 157.3 }, { "smiles": "CC(C)CCOCCC(C)C", "cid": 10989, "name": "Compound_10989", "mw": 158.28 }, { "smiles": "CC(C)CCSCCC(C)C", "cid": 10990, "name": "Compound_10990", "mw": 174.35 }, { "smiles": "C(=CC(=O)O)C#CC#CC(=O)N", "cid": 10991, "name": "Compound_10991", "mw": 163.13 }, { "smiles": "CCCCCCCl", "cid": 10992, "name": "Compound_10992", "mw": 120.62 }, { "smiles": "CCC=CCCO", "cid": 10993, "name": "Compound_10993", "mw": 100.16 }, { "smiles": "C(CC#N)CC#N", "cid": 10994, "name": "Compound_10994", "mw": 94.12 }, { "smiles": "CCCCC[Hg]Cl", "cid": 10995, "name": "Compound_10995", "mw": 307.19 }, { "smiles": "CCCCON=O", "cid": 10996, "name": "Compound_10996", "mw": 103.12 }, { "smiles": "C(=O)[O-].C(=O)[O-].[Ca+2]", "cid": 10997, "name": "Compound_10997", "mw": 130.11 }, { "smiles": "C(=O)[O-].C(=O)[O-].[Co+2]", "cid": 10998, "name": "Compound_10998", "mw": 148.97 }, { "smiles": "C(=O)[O-].C(=O)[O-].[Cu+2]", "cid": 10999, "name": "Compound_10999", "mw": 153.58 }, { "smiles": "C1C=CC=CC=C1", "cid": 11000, "name": "Compound_11000", "mw": 92.14 }, { "smiles": "CCCCCC=CCC=CCCCCCCCC(=O)OCC", "cid": 11001, "name": "Compound_11001", "mw": 308.51 }, { "smiles": "CCCCSCCCC", "cid": 11002, "name": "Compound_11002", "mw": 146.3 }, { "smiles": "CC(=O)CCCCCCCF", "cid": 11003, "name": "Compound_11003", "mw": 160.23 }, { "smiles": "C(C#CC#CC#CC(=O)N)O", "cid": 11004, "name": "Compound_11004", "mw": 147.13 }, { "smiles": "CCCCCCCCCCCCCC(=O)O", "cid": 11005, "name": "Compound_11005", "mw": 228.38 }, { "smiles": "CCCCCCCCCCCCCCCC", "cid": 11006, "name": "Compound_11006", "mw": 226.45 }, { "smiles": "CCCCCCCCCCCCCCCCI", "cid": 11007, "name": "Compound_11007", "mw": 352.34 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "cid": 11008, "name": "Compound_11008", "mw": 450.88 }, { "smiles": "C(#N)C(Cl)(Cl)Cl", "cid": 11011, "name": "Compound_11011", "mw": 144.39 }, { "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)O", "cid": 11012, "name": "Compound_11012", "mw": 390.52 }, { "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O", "cid": 11013, "name": "Compound_11013", "mw": 536.66 }, { "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC=C5[C@@]3(CCC=C5)C", "cid": 11014, "name": "Compound_11014", "mw": 366.5 }, { "smiles": "C[C@]12CC[C@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O", "cid": 11015, "name": "Compound_11015", "mw": 374.52 }, { "smiles": "C1CN1P(=O)(N2CC2)N3CC3", "cid": 11016, "name": "Compound_11016", "mw": 173.16 }, { "smiles": "C[N+]1(CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C.COS(=O)(=O)[O-]", "cid": 11017, "name": "Compound_11017", "mw": 451.54 }, { "smiles": "CCC(=O)C(CC(C)N1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3.Cl", "cid": 11019, "name": "Compound_11019", "mw": 387.95 }, { "smiles": "CC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)Br", "cid": 11020, "name": "Compound_11020", "mw": 289.13 }, { "smiles": "C[C@]12CCC3C([C@]1(CCC2C4=CC(=O)OC4)O)CC=C5[C@@]3(CC[C@@H](C5)O)CO", "cid": 11021, "name": "Compound_11021", "mw": 388.5 }, { "smiles": "C[C@]12CCC3C([C@]1(CCC2C4=CC(=O)OC4)O)CC=C5[C@@]3(CC[C@@H](C5)O)C=O", "cid": 11022, "name": "Compound_11022", "mw": 386.49 }, { "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Zn+2].[Zn+2].[Zn+2]", "cid": 11023, "name": "Compound_11023", "mw": 574.37 }, { "smiles": "C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O", "cid": 11024, "name": "Compound_11024", "mw": 501.62 }, { "smiles": "CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ti+4]", "cid": 11026, "name": "Compound_11026", "mw": 284.22 }, { "smiles": "CC1C2CC2(CC1=O)C(C)C", "cid": 11027, "name": "Compound_11027", "mw": 152.24 }, { "smiles": "C(=O)([O-])[O-].[Mg+2]", "cid": 11029, "name": "Compound_11029", "mw": 84.31 }, { "smiles": "CCCCN(CCCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O", "cid": 11032, "name": "Compound_11032", "mw": 313.42 }, { "smiles": "C1=CC(=CC=C1N)S(=O)(=O)NC(=O)N", "cid": 11033, "name": "Compound_11033", "mw": 215.23 }, { "smiles": "C1=CC(=CC=C1N=NC2=C(C=C(C=C2)O)O)S(=O)(=O)O", "cid": 11035, "name": "Compound_11035", "mw": 294.29 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)O", "cid": 11037, "name": "Compound_11037", "mw": 305.36 }, { "smiles": "CC1C2CC(C2(C)C)CC1=O", "cid": 11038, "name": "Compound_11038", "mw": 152.24 }, { "smiles": "CC(C)C(=O)OC", "cid": 11039, "name": "Compound_11039", "mw": 102.13 }, { "smiles": "CC(C(=O)OC)O", "cid": 11040, "name": "Compound_11040", "mw": 104.1 }, { "smiles": "C(=O)(C(=O)[O-])[O-].[Zn+2]", "cid": 11041, "name": "Compound_11041", "mw": 153.41 }, { "smiles": "C1=CC2=C(C(=C(C=C2S(=O)(=O)O)I)O)N=C1", "cid": 11043, "name": "Compound_11043", "mw": 351.12 }, { "smiles": "C1C[NH+]1CCCCl.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 11044, "name": "Compound_11044", "mw": 412.76 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]", "cid": 11045, "name": "Compound_11045", "mw": 293.17 }, { "smiles": "C1CN1CCCCl", "cid": 11046, "name": "Compound_11046", "mw": 119.59 }, { "smiles": "C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br)C(=O)[O-].[Na+].[Na+]", "cid": 11048, "name": "Compound_11048", "mw": 691.86 }, { "smiles": "C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)Br)C(=O)O", "cid": 11049, "name": "Compound_11049", "mw": 647.89 }, { "smiles": "C1=CC2=C3C(=C1)C=CC(=O)C3=CC=C2", "cid": 11050, "name": "Compound_11050", "mw": 180.21 }, { "smiles": "CN1CC(=CC2C1CC3=CNC4=CC=CC2=C34)CO", "cid": 11051, "name": "Compound_11051", "mw": 254.33 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)O)C(=O)O", "cid": 11052, "name": "Compound_11052", "mw": 194.23 }, { "smiles": "C1=CC2=C(C(=O)N=C2C=C1)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)O)O", "cid": 11053, "name": "Compound_11053", "mw": 343.34 }, { "smiles": "CCN(CC)CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=O.Cl", "cid": 11054, "name": "Compound_11054", "mw": 376.95 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC(=C3O2)O)O", "cid": 11055, "name": "Compound_11055", "mw": 254.24 }, { "smiles": "C1=CC=C(C=C1)C2=C(C(=O)C(=C(C2=O)O)C3=CC=CC=C3)O", "cid": 11056, "name": "Compound_11056", "mw": 292.29 }, { "smiles": "CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]", "cid": 11057, "name": "Compound_11057", "mw": 407.99 }, { "smiles": "CCN(CC)CCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13.Cl", "cid": 11058, "name": "Compound_11058", "mw": 345.87 }, { "smiles": "CCN(CC)CCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13", "cid": 11059, "name": "Compound_11059", "mw": 309.41 }, { "smiles": "CCN(CC)CCSC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.Cl", "cid": 11060, "name": "Compound_11060", "mw": 363.95 }, { "smiles": "CCN(CC)CCSC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 11061, "name": "Compound_11061", "mw": 327.49 }, { "smiles": "CC12CCC3C(C1CCC2=O)CCC4=CC(=O)C=CC34O", "cid": 11064, "name": "Compound_11064", "mw": 286.37 }, { "smiles": "CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31.Cl", "cid": 11065, "name": "Compound_11065", "mw": 313.87 }, { "smiles": "COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)OC", "cid": 11066, "name": "Compound_11066", "mw": 351.36 }, { "smiles": "C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[O-].[K+].[K+]", "cid": 11067, "name": "Compound_11067", "mw": 390.41 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.Br", "cid": 11068, "name": "Compound_11068", "mw": 405.34 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.OS(=O)(=O)O", "cid": 11069, "name": "Compound_11069", "mw": 422.5 }, { "smiles": "CN1CCC2=CC3=C(C(=C2C1)OC)OCO3.O.Cl", "cid": 11070, "name": "Compound_11070", "mw": 275.73 }, { "smiles": "CC(=C)CN1C(=CC(=O)N(C1=O)C)N", "cid": 11071, "name": "Compound_11071", "mw": 195.22 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C2=CC=CC=C21)N.Cl", "cid": 11072, "name": "Compound_11072", "mw": 322.84 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C2=CC=CC=C21)N", "cid": 11073, "name": "Compound_11073", "mw": 286.38 }, { "smiles": "CN1C(=O)C2=CC=CC=C2C1=O", "cid": 11074, "name": "Compound_11074", "mw": 161.16 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2[N+](=O)[O-])O", "cid": 11075, "name": "Compound_11075", "mw": 189.17 }, { "smiles": "CC1=CC2=CC3=C(C=C2C(=N1)CC4=CC5=C(C=C4)OCO5)OCO3", "cid": 11076, "name": "Compound_11076", "mw": 321.33 }, { "smiles": "C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=[N+]2[O-]", "cid": 11077, "name": "Compound_11077", "mw": 229.19 }, { "smiles": "CCCOC1=C(C=CC(=C1)N)C(=O)OCCN(CC)CC.Cl", "cid": 11078, "name": "Compound_11078", "mw": 330.86 }, { "smiles": "C1CN=C(N1)CC2=CC=CC3=CC=CC=C32.Cl", "cid": 11079, "name": "Compound_11079", "mw": 246.74 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2N=C=S", "cid": 11080, "name": "Compound_11080", "mw": 185.25 }, { "smiles": "CCCCC[C@@H](C=C[C@H]1[C@@H](C[C@@H]([C@@H]1CC=CCCCC(=O)O)O)O)O", "cid": 11081, "name": "Compound_11081", "mw": 354.49 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C", "cid": 11082, "name": "Compound_11082", "mw": 216.26 }, { "smiles": "CC1=C(C(=O)CC1O)CC=C", "cid": 11083, "name": "Compound_11083", "mw": 152.19 }, { "smiles": "C1=CC(=C(C(=C1F)F)F)F", "cid": 11084, "name": "Compound_11084", "mw": 150.07 }, { "smiles": "CC1=C(C(=C(C=C1Cl)Cl)O)Cl", "cid": 11085, "name": "Compound_11085", "mw": 211.47 }, { "smiles": "CC(=O)C1=CC=CC=C1N", "cid": 11086, "name": "Compound_11086", "mw": 135.17 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-]", "cid": 11087, "name": "Compound_11087", "mw": 167.12 }, { "smiles": "CC1=CC(=C(C=C1C2=CC(=C(C=C2C)OI)C(C)C)C(C)C)OI", "cid": 11088, "name": "Compound_11088", "mw": 550.22 }, { "smiles": "C1=CC2=C(C=C1C(=O)O)C(=O)OC2=O", "cid": 11089, "name": "Compound_11089", "mw": 192.13 }, { "smiles": "CC(=O)NC1=CC=CC=C1[N+](=O)[O-]", "cid": 11090, "name": "Compound_11090", "mw": 180.16 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OC)O", "cid": 11092, "name": "Compound_11092", "mw": 166.18 }, { "smiles": "CC1=CC=CC=C1CCl", "cid": 11093, "name": "Compound_11093", "mw": 140.61 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2N.Cl", "cid": 11094, "name": "Compound_11094", "mw": 179.65 }, { "smiles": "C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O", "cid": 11095, "name": "Compound_11095", "mw": 288.25 }, { "smiles": "CN1C2CCCC1CC(=O)C2", "cid": 11096, "name": "Compound_11096", "mw": 153.22 }, { "smiles": "CC(=C(C)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O", "cid": 11097, "name": "Compound_11097", "mw": 240.3 }, { "smiles": "CN(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 11098, "name": "Compound_11098", "mw": 183.25 }, { "smiles": "CC(C(C1=CC=C(C=C1)O)O)N", "cid": 11099, "name": "Compound_11099", "mw": 167.21 }, { "smiles": "C1=COC(=C1)C(C(=O)C2=CC=CO2)O", "cid": 11100, "name": "Compound_11100", "mw": 192.17 }, { "smiles": "C1=CC=C(C(=C1)C=O)[N+](=O)[O-]", "cid": 11101, "name": "Compound_11101", "mw": 151.12 }, { "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2.[Br-]", "cid": 11102, "name": "Compound_11102", "mw": 591.72 }, { "smiles": "CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O", "cid": 11103, "name": "Compound_11103", "mw": 598.7 }, { "smiles": "COC1=CC=CC=C1OC(=O)OC2=CC=CC=C2OC", "cid": 11104, "name": "Compound_11104", "mw": 274.27 }, { "smiles": "CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N.Cl", "cid": 11105, "name": "Compound_11105", "mw": 288.78 }, { "smiles": "CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N", "cid": 11106, "name": "Compound_11106", "mw": 252.32 }, { "smiles": "C1=CN=CC=C1C2=CC=NC=C2", "cid": 11107, "name": "Compound_11107", "mw": 156.19 }, { "smiles": "C1=CC=C(C=C1)N(CCCl)CCCl", "cid": 11108, "name": "Compound_11108", "mw": 218.13 }, { "smiles": "C[N+]1=CC2=CC(=C(C=C2CC1)OC)OC.[Cl-]", "cid": 11109, "name": "Compound_11109", "mw": 241.72 }, { "smiles": "C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.OS(=O)(=O)O", "cid": 11111, "name": "Compound_11111", "mw": 307.33 }, { "smiles": "C1=CC(=CN=C1)C(=O)NN", "cid": 11112, "name": "Compound_11112", "mw": 137.14 }, { "smiles": "CC(C)CNCCOC(=O)C1=CC(=CC=C1)N.Cl", "cid": 11114, "name": "Compound_11114", "mw": 272.78 }, { "smiles": "CC(C)CNCCOC(=O)C1=CC(=CC=C1)N", "cid": 11115, "name": "Compound_11115", "mw": 236.31 }, { "smiles": "CC(C)CNCCOC(=O)C1=CC=C(C=C1)N.Cl", "cid": 11116, "name": "Compound_11116", "mw": 272.78 }, { "smiles": "CC(C)CNCCOC(=O)C1=CC=C(C=C1)N", "cid": 11117, "name": "Compound_11117", "mw": 236.31 }, { "smiles": "CCCOC1=C(C=C(C=C1)[N+](=O)[O-])N", "cid": 11118, "name": "Compound_11118", "mw": 196.21 }, { "smiles": "COC1=C(C=C(C=C1)Cl)Cl", "cid": 11119, "name": "Compound_11119", "mw": 177.03 }, { "smiles": "COC(=O)C(=O)OC", "cid": 11120, "name": "Compound_11120", "mw": 118.09 }, { "smiles": "CC1=CC(=C(C=C1)C)Br", "cid": 11121, "name": "Compound_11121", "mw": 185.06 }, { "smiles": "CC1=CC(=O)C=CC1=O", "cid": 11122, "name": "Compound_11122", "mw": 122.12 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)N", "cid": 11123, "name": "Compound_11123", "mw": 162.02 }, { "smiles": "CCC(=O)OC", "cid": 11124, "name": "Compound_11124", "mw": 88.11 }, { "smiles": "[Li+].[Li+].C(=O)([O-])[O-]", "cid": 11125, "name": "Compound_11125", "mw": 73.89 }, { "smiles": "CC1=CC=CS1", "cid": 11126, "name": "Compound_11126", "mw": 98.17 }, { "smiles": "CCC(C(=O)O)OC1=C(C=C(C=C1I)I)I", "cid": 11127, "name": "Compound_11127", "mw": 557.89 }, { "smiles": "CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O", "cid": 11128, "name": "Compound_11128", "mw": 247.25 }, { "smiles": "CC1(C2C1CC(=C)CC2)C", "cid": 11129, "name": "Compound_11129", "mw": 136.24 }, { "smiles": "CCN(CC)CC.Cl", "cid": 11130, "name": "Compound_11130", "mw": 137.65 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)S(=O)(=O)O", "cid": 11134, "name": "Compound_11134", "mw": 353.4 }, { "smiles": "C1=CC(=CC=C1N)[Sb](=O)(O)O", "cid": 11135, "name": "Compound_11135", "mw": 263.89 }, { "smiles": "C1=CC(=CC=C1S(=O)(=O)O)[Hg]Cl", "cid": 11136, "name": "Compound_11136", "mw": 393.21 }, { "smiles": "C1=CC(=CC(=C1)O)[N+](=O)[O-]", "cid": 11137, "name": "Compound_11137", "mw": 139.11 }, { "smiles": "C1=C(C=C(C=C1C(=O)O)C(=O)O)C(=O)O", "cid": 11138, "name": "Compound_11138", "mw": 210.14 }, { "smiles": "CN(C)CC(C1=CC(=C(C=C1)O)O)O", "cid": 11139, "name": "Compound_11139", "mw": 197.23 }, { "smiles": "COC1=CC=CC(=C1)[N+](=O)[O-]", "cid": 11140, "name": "Compound_11140", "mw": 153.14 }, { "smiles": "CC(C)C1CCC(=C)C=C1", "cid": 11142, "name": "Compound_11142", "mw": 136.24 }, { "smiles": "CC(C)[O-].CC(C)[O-].CC(C)[O-].[Al+3]", "cid": 11143, "name": "Compound_11143", "mw": 204.25 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)[O-].[Al+3]", "cid": 11144, "name": "Compound_11144", "mw": 793.25 }, { "smiles": "CCCCN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl", "cid": 11145, "name": "Compound_11145", "mw": 275.18 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC", "cid": 11146, "name": "Compound_11146", "mw": 891.5 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC", "cid": 11147, "name": "Compound_11147", "mw": 807.34 }, { "smiles": "CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC", "cid": 11148, "name": "Compound_11148", "mw": 723.18 }, { "smiles": "CC(=O)NC1=CC=CC=C1N", "cid": 11149, "name": "Compound_11149", "mw": 150.18 }, { "smiles": "C1=CC=[C-]C=C1.C1=CC=[C-]C=C1.[Mg+2]", "cid": 11150, "name": "Compound_11150", "mw": 178.52 }, { "smiles": "C1=CC(=C(C=C1CON)O)Br", "cid": 11151, "name": "Compound_11151", "mw": 218.05 }, { "smiles": "CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC", "cid": 11152, "name": "Compound_11152", "mw": 276.38 }, { "smiles": "CC[O-].CC[O-].CC[O-].[Al+3]", "cid": 11153, "name": "Compound_11153", "mw": 162.16 }, { "smiles": "C1CN(C(=O)N1)N=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 11154, "name": "Compound_11154", "mw": 224.18 }, { "smiles": "C1=CC(=CC=C1OCOC2=CC=C(C=C2)Cl)Cl", "cid": 11155, "name": "Compound_11155", "mw": 269.13 }, { "smiles": "CCCC1CCCCN1.Cl", "cid": 11156, "name": "Compound_11156", "mw": 163.69 }, { "smiles": "C1=CC=C(C=C1)CNN", "cid": 11157, "name": "Compound_11157", "mw": 122.17 }, { "smiles": "C1=CC(=CC=C1C=O)N", "cid": 11158, "name": "Compound_11158", "mw": 121.14 }, { "smiles": "CCCCCCCCCCCCCCCCCC1=NCCN1.CC(=O)O", "cid": 11159, "name": "Compound_11159", "mw": 368.61 }, { "smiles": "CC(C)CC(=O)OC", "cid": 11160, "name": "Compound_11160", "mw": 116.16 }, { "smiles": "C(C(=O)NCC(=O)NCC(=O)O)N", "cid": 11161, "name": "Compound_11161", "mw": 189.17 }, { "smiles": "C1CC(CCC1O)O", "cid": 11162, "name": "Compound_11162", "mw": 116.16 }, { "smiles": "C(C(=O)NCC(=O)O)N", "cid": 11163, "name": "Compound_11163", "mw": 132.12 }, { "smiles": "C1C(O1)CO", "cid": 11164, "name": "Compound_11164", "mw": 74.08 }, { "smiles": "CCCN.Cl", "cid": 11165, "name": "Compound_11165", "mw": 95.57 }, { "smiles": "C=CCI", "cid": 11166, "name": "Compound_11166", "mw": 167.98 }, { "smiles": "CN=C=S", "cid": 11167, "name": "Compound_11167", "mw": 73.12 }, { "smiles": "CSC#N", "cid": 11168, "name": "Compound_11168", "mw": 73.12 }, { "smiles": "C[Si]1(O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)C", "cid": 11169, "name": "Compound_11169", "mw": 296.62 }, { "smiles": "C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C", "cid": 11170, "name": "Compound_11170", "mw": 593.24 }, { "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C", "cid": 11171, "name": "Compound_11171", "mw": 607.31 }, { "smiles": "C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C", "cid": 11172, "name": "Compound_11172", "mw": 667.39 }, { "smiles": "CC(=CCO)C", "cid": 11173, "name": "Compound_11173", "mw": 86.13 }, { "smiles": "C(=N[N+](=O)[O-])(N)N", "cid": 11174, "name": "Compound_11174", "mw": 104.07 }, { "smiles": "C1C(=O)N=C(S1)N", "cid": 11175, "name": "Compound_11175", "mw": 116.14 }, { "smiles": "CCCOC(=O)CC(C)C", "cid": 11176, "name": "Compound_11176", "mw": 144.21 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+2]", "cid": 11177, "name": "Compound_11177", "mw": 591.26 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Zn+2]", "cid": 11178, "name": "Compound_11178", "mw": 632.34 }, { "smiles": "C=CCCCCCCCCC(=O)[O-].C=CCCCCCCCCC(=O)[O-].[Zn+2]", "cid": 11179, "name": "Compound_11179", "mw": 431.93 }, { "smiles": "CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zn+2]", "cid": 11180, "name": "Compound_11180", "mw": 351.8 }, { "smiles": "C=CCNC(=O)N", "cid": 11181, "name": "Compound_11181", "mw": 100.12 }, { "smiles": "CCCOC", "cid": 11182, "name": "Compound_11182", "mw": 74.12 }, { "smiles": "C[CH2-].C[CH2-].[Mg+2]", "cid": 11183, "name": "Compound_11183", "mw": 82.43 }, { "smiles": "[C-]#N.[C-]#N.[Ni+2]", "cid": 11184, "name": "Compound_11184", "mw": 110.73 }, { "smiles": "C[CH2-].C[CH2-].[Zn+2]", "cid": 11185, "name": "Compound_11185", "mw": 123.51 }, { "smiles": "[C-]#N.[C-]#N.[Zn+2]", "cid": 11186, "name": "Compound_11186", "mw": 117.43 }, { "smiles": "C(=CC(=O)O)C(=O)N", "cid": 11187, "name": "Compound_11187", "mw": 115.09 }, { "smiles": "CCCC(=O)OCC(CO)O", "cid": 11188, "name": "Compound_11188", "mw": 162.18 }, { "smiles": "CCC(=O)[O-].CCC(=O)[O-].[Zn+2]", "cid": 11189, "name": "Compound_11189", "mw": 211.53 }, { "smiles": "CCOCC=C", "cid": 11191, "name": "Compound_11191", "mw": 86.13 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].[Zn+2]", "cid": 11192, "name": "Compound_11192", "mw": 183.48 }, { "smiles": "CCCCCCC(C)I", "cid": 11193, "name": "Compound_11193", "mw": 240.13 }, { "smiles": "C=CCOCC=C", "cid": 11194, "name": "Compound_11194", "mw": 98.14 }, { "smiles": "C(=O)[O-].C(=O)[O-].[Zn+2]", "cid": 11195, "name": "Compound_11195", "mw": 155.42 }, { "smiles": "CCC=CCCC=CC=O", "cid": 11196, "name": "Compound_11196", "mw": 138.21 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)O", "cid": 11197, "name": "Compound_11197", "mw": 368.65 }, { "smiles": "CCN.Cl", "cid": 11198, "name": "Compound_11198", "mw": 81.55 }, { "smiles": "C[As](C)Cl", "cid": 11200, "name": "Compound_11200", "mw": 140.44 }, { "smiles": "CC(Br)Br", "cid": 11201, "name": "Compound_11201", "mw": 187.86 }, { "smiles": "CC(=C)Br", "cid": 11202, "name": "Compound_11202", "mw": 120.98 }, { "smiles": "CC(=C)Cl", "cid": 11203, "name": "Compound_11203", "mw": 76.53 }, { "smiles": "CC(=O)F", "cid": 11204, "name": "Compound_11204", "mw": 62.04 }, { "smiles": "C(Br)(Br)(Br)Br", "cid": 11205, "name": "Compound_11205", "mw": 331.63 }, { "smiles": "CC(C)(C)I", "cid": 11206, "name": "Compound_11206", "mw": 184.02 }, { "smiles": "CS(=O)(=O)F", "cid": 11207, "name": "Compound_11207", "mw": 98.1 }, { "smiles": "CC1(CO1)C", "cid": 11208, "name": "Compound_11208", "mw": 72.11 }, { "smiles": "C[N+](C)(C)C.F[P-](F)(F)(F)(F)F", "cid": 11209, "name": "Compound_11209", "mw": 219.11 }, { "smiles": "CC(C)(C)C=C", "cid": 11210, "name": "Compound_11210", "mw": 84.16 }, { "smiles": "C=CC(=O)OCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "cid": 11211, "name": "Compound_11211", "mw": 404.12 }, { "smiles": "C1(=C(C(C(C1(F)F)(F)F)(F)F)F)F", "cid": 11212, "name": "Compound_11212", "mw": 212.04 }, { "smiles": "CC1C[C@@]23[C@]14[C@@H]5C[C@H]([C@H]2CCCN3C[C@@H]6[C@H]4O6)OC5=O", "cid": 11213, "name": "Compound_11213", "mw": 275.35 }, { "smiles": "CC1[C@H](C(C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3C(=O)[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O", "cid": 11214, "name": "Compound_11214", "mw": 548.67 }, { "smiles": "CCC(C)(C)C(C)C", "cid": 11215, "name": "Compound_11215", "mw": 114.23 }, { "smiles": "CCC(C)(C)C(=C)C", "cid": 11216, "name": "Compound_11216", "mw": 112.22 }, { "smiles": "CCC(C)C(=O)O[C@H]1CC[C@]2(C3[C@@]1(O[C@@]24CC5C6CN7C[C@H](CC[C@H]7[C@@](C6[C@H]([C@@H]([C@]5(C4[C@@H](C3)OC(=O)C)O)OC(=O)C(C)(CC)O)O)(C)O)C)O)C", "cid": 11217, "name": "Compound_11217", "mw": 735.91 }, { "smiles": "CC1[C@@H](C(C[C@H](O1)O)O)OCC2[C@H](C(C([C@@H](O2)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)O)OC)O", "cid": 11218, "name": "Compound_11218", "mw": 710.81 }, { "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)O", "cid": 11219, "name": "Compound_11219", "mw": 406.52 }, { "smiles": "C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])Br", "cid": 11220, "name": "Compound_11220", "mw": 229.93 }, { "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)CO)O", "cid": 11222, "name": "Compound_11222", "mw": 362.47 }, { "smiles": "CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN(C)C.Cl", "cid": 11223, "name": "Compound_11223", "mw": 340.29 }, { "smiles": "CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.C(CC(=O)O)C(=O)O", "cid": 11224, "name": "Compound_11224", "mw": 388.46 }, { "smiles": "C[C@]12CCC3C([C@@]14[C@H](O4)C[C@@H]2C5=COC(=O)C=C5)CC[C@]6([C@@]3(CC[C@@H](C6)O)C=O)O", "cid": 11225, "name": "Compound_11225", "mw": 414.5 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCC(C2=CC=CC=C2)O)C3=CC=CC=C3", "cid": 11226, "name": "Compound_11226", "mw": 367.49 }, { "smiles": "CC[N+](CC)(P(OCC)OCC)P(=O)([O-])OC", "cid": 11227, "name": "Compound_11227", "mw": 287.23 }, { "smiles": "CCC(C)(C)CC", "cid": 11229, "name": "Compound_11229", "mw": 100.2 }, { "smiles": "CC1=CCC(CC1)(C(C)C)O", "cid": 11230, "name": "Compound_11230", "mw": 154.25 }, { "smiles": "C#CC1(CCCCC1)OC(=O)NC(=O)N", "cid": 11231, "name": "Compound_11231", "mw": 210.23 }, { "smiles": "CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C", "cid": 11232, "name": "Compound_11232", "mw": 368.37 }, { "smiles": "CCCC(C)(C)CC", "cid": 11233, "name": "Compound_11233", "mw": 114.23 }, { "smiles": "C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O", "cid": 11234, "name": "Compound_11234", "mw": 257.22 }, { "smiles": "CCCC[Sn](CCCC)(F)F", "cid": 11235, "name": "Compound_11235", "mw": 270.94 }, { "smiles": "C(=O)(N)NN.Cl", "cid": 11236, "name": "Compound_11236", "mw": 111.53 }, { "smiles": "CC[Al](Cl)Cl", "cid": 11237, "name": "Compound_11237", "mw": 126.95 }, { "smiles": "CC(C)C=C", "cid": 11239, "name": "Compound_11239", "mw": 70.14 }, { "smiles": "CCC(=C)C", "cid": 11240, "name": "Compound_11240", "mw": 70.13 }, { "smiles": "CC(=C)CCl", "cid": 11241, "name": "Compound_11241", "mw": 90.55 }, { "smiles": "CC(C=C)Cl", "cid": 11242, "name": "Compound_11242", "mw": 90.55 }, { "smiles": "CC(=CCl)Cl", "cid": 11243, "name": "Compound_11243", "mw": 110.97 }, { "smiles": "C=CC(Cl)Cl", "cid": 11244, "name": "Compound_11244", "mw": 110.97 }, { "smiles": "CC=C(Cl)Cl", "cid": 11245, "name": "Compound_11245", "mw": 110.97 }, { "smiles": "CC(=O)[O-].[Ag+]", "cid": 11246, "name": "Compound_11246", "mw": 166.91 }, { "smiles": "CC(=O)[O-].[Tl+]", "cid": 11247, "name": "Compound_11247", "mw": 263.43 }, { "smiles": "C(=O)([O-])[O-].[Fe+2]", "cid": 11248, "name": "Compound_11248", "mw": 115.85 }, { "smiles": "CC(C)C(=C)C", "cid": 11249, "name": "Compound_11249", "mw": 84.16 }, { "smiles": "CC(=C(C)C)C", "cid": 11250, "name": "Compound_11250", "mw": 84.16 }, { "smiles": "CC(C)C(=O)C", "cid": 11251, "name": "Compound_11251", "mw": 86.13 }, { "smiles": "CC(C(C)Cl)O", "cid": 11252, "name": "Compound_11252", "mw": 108.57 }, { "smiles": "CC([N+](=O)[O-])Br", "cid": 11253, "name": "Compound_11253", "mw": 153.96 }, { "smiles": "C1C(O1)C2CO2", "cid": 11254, "name": "Compound_11254", "mw": 86.09 }, { "smiles": "CCC(C)C(C)(C)C", "cid": 11255, "name": "Compound_11255", "mw": 114.23 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)N", "cid": 11257, "name": "Compound_11257", "mw": 290.34 }, { "smiles": "CC1(SCCS1)C2=CC=C(C=C2)F", "cid": 11258, "name": "Compound_11258", "mw": 214.33 }, { "smiles": "CC1=C(C=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2)N", "cid": 11259, "name": "Compound_11259", "mw": 311.41 }, { "smiles": "CCC(C)C(C)C", "cid": 11260, "name": "Compound_11260", "mw": 100.2 }, { "smiles": "CCC(C)C(C)O", "cid": 11261, "name": "Compound_11261", "mw": 102.18 }, { "smiles": "CCC(C)C(=O)C", "cid": 11262, "name": "Compound_11262", "mw": 100.16 }, { "smiles": "C(C(C(=O)O)Cl)Cl", "cid": 11263, "name": "Compound_11263", "mw": 142.97 }, { "smiles": "CCC(C(C)C)O", "cid": 11264, "name": "Compound_11264", "mw": 102.18 }, { "smiles": "CCC(=O)C(C)C", "cid": 11265, "name": "Compound_11265", "mw": 100.16 }, { "smiles": "CCC(C(=O)O)O", "cid": 11266, "name": "Compound_11266", "mw": 104.1 }, { "smiles": "C(C(C(=O)O)O)N", "cid": 11267, "name": "Compound_11267", "mw": 105.09 }, { "smiles": "CC(C)C(C(=O)O)Br", "cid": 11268, "name": "Compound_11268", "mw": 181.03 }, { "smiles": "CC(C)C(C)C(C)C", "cid": 11269, "name": "Compound_11269", "mw": 114.23 }, { "smiles": "CC(C)C(=C(C)C)C", "cid": 11270, "name": "Compound_11270", "mw": 112.22 }, { "smiles": "CC(C)C(=O)C(C)C", "cid": 11271, "name": "Compound_11271", "mw": 114.19 }, { "smiles": "CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C)O", "cid": 11272, "name": "Compound_11272", "mw": 348.48 }, { "smiles": "C[C@]12CCC(=O)C(=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O", "cid": 11273, "name": "Compound_11273", "mw": 302.41 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)CO)C", "cid": 11274, "name": "Compound_11274", "mw": 320.47 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CC(=CC4)CO)C", "cid": 11275, "name": "Compound_11275", "mw": 304.47 }, { "smiles": "CC(=O)OCC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C", "cid": 11276, "name": "Compound_11276", "mw": 374.52 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)S(=O)(=O)O", "cid": 11277, "name": "Compound_11277", "mw": 224.24 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)O", "cid": 11278, "name": "Compound_11278", "mw": 224.24 }, { "smiles": "CC1=C(C(=CC=C1)O)C(=O)O", "cid": 11279, "name": "Compound_11279", "mw": 152.15 }, { "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC=C4)C)C", "cid": 11280, "name": "Compound_11280", "mw": 382.63 }, { "smiles": "CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC", "cid": 11281, "name": "Compound_11281", "mw": 311.38 }, { "smiles": "CN(C)CC(=C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC.Cl", "cid": 11282, "name": "Compound_11282", "mw": 439.98 }, { "smiles": "CN(C)CC(=C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC", "cid": 11283, "name": "Compound_11283", "mw": 403.52 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)CO", "cid": 11284, "name": "Compound_11284", "mw": 272.35 }, { "smiles": "CC1=C2C(=C(C3=CC=CC=C13)CO)C=CC4=CC=CC=C42", "cid": 11285, "name": "Compound_11285", "mw": 272.35 }, { "smiles": "CN1C2=C(N=C1OC)N(C(=O)N(C2=O)C)C", "cid": 11286, "name": "Compound_11286", "mw": 224.22 }, { "smiles": "CC1=C2C(=CC=CC2=CC=C1)C", "cid": 11287, "name": "Compound_11287", "mw": 156.23 }, { "smiles": "C1=CC(=C(C(=C1)C(=O)O)C(=O)O)C(=O)O", "cid": 11288, "name": "Compound_11288", "mw": 210.14 }, { "smiles": "COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC=C(C=C3)OC", "cid": 11289, "name": "Compound_11289", "mw": 380.87 }, { "smiles": "CN1CCC2=C(C1)C(C3=CC=CC=C23)C4=CC=CC=C4.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 11290, "name": "Compound_11290", "mw": 411.45 }, { "smiles": "CN1CCC2=C(C1)C(C3=CC=CC=C23)C4=CC=CC=C4", "cid": 11291, "name": "Compound_11291", "mw": 261.37 }, { "smiles": "C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl", "cid": 11292, "name": "Compound_11292", "mw": 323.83 }, { "smiles": "C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N", "cid": 11293, "name": "Compound_11293", "mw": 287.37 }, { "smiles": "CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.[Cl-]", "cid": 11294, "name": "Compound_11294", "mw": 364.92 }, { "smiles": "C1=CC2=CC(=O)C(=C(C(=C2C(=C1)O)O)O)O", "cid": 11296, "name": "Compound_11296", "mw": 220.18 }, { "smiles": "C1=CC2=C(C(=C1)O)C(=CN2)CCN", "cid": 11297, "name": "Compound_11297", "mw": 176.22 }, { "smiles": "CC1=C(C(=CC=C1)[N+](=O)[O-])N", "cid": 11298, "name": "Compound_11298", "mw": 152.15 }, { "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCCC4)C)C", "cid": 11300, "name": "Compound_11300", "mw": 370.67 }, { "smiles": "CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O", "cid": 11301, "name": "Compound_11301", "mw": 292.46 }, { "smiles": "C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C", "cid": 11302, "name": "Compound_11302", "mw": 290.45 }, { "smiles": "CC12CC[C@@H](C[C@@H]1CCC3C2CCC4(C3CCC4=O)C)O", "cid": 11303, "name": "Compound_11303", "mw": 290.45 }, { "smiles": "CC1=CC=C(C2=CC=CC=C12)C", "cid": 11304, "name": "Compound_11304", "mw": 156.23 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2O)O", "cid": 11305, "name": "Compound_11305", "mw": 160.17 }, { "smiles": "CC1=C2C=CC=C(C2=CC=C1)C", "cid": 11306, "name": "Compound_11306", "mw": 156.23 }, { "smiles": "CCOP(=S)(OCC)OC1=CC2=C(C=C1)C3=C(CCCC3)C(=O)O2", "cid": 11307, "name": "Compound_11307", "mw": 368.39 }, { "smiles": "COC1=C(C(=C(C=C1)C(=O)O)OC)OC", "cid": 11308, "name": "Compound_11308", "mw": 212.2 }, { "smiles": "C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)Br", "cid": 11309, "name": "Compound_11309", "mw": 257.13 }, { "smiles": "CC1=C(C2=CC=CC=C2C(=C1)OC(=O)C)OC(=O)C", "cid": 11310, "name": "Compound_11310", "mw": 258.27 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CO)N", "cid": 11311, "name": "Compound_11311", "mw": 241.25 }, { "smiles": "C1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]", "cid": 11312, "name": "Compound_11312", "mw": 184.11 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]", "cid": 11313, "name": "Compound_11313", "mw": 696.68 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N)S(=O)(=O)O", "cid": 11314, "name": "Compound_11314", "mw": 652.71 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)S(=O)(=O)O)O", "cid": 11315, "name": "Compound_11315", "mw": 328.35 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2Br)O", "cid": 11316, "name": "Compound_11316", "mw": 223.07 }, { "smiles": "CC1=C(C2=CC=CC=C2C=C1)C", "cid": 11317, "name": "Compound_11317", "mw": 156.23 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)O", "cid": 11318, "name": "Compound_11318", "mw": 160.17 }, { "smiles": "C=CC1CN2CCC1CC2[C@@H](C3=CC=NC4=CC=CC=C34)O.C1=CC=C(C(=C1)C(=O)O)O", "cid": 11319, "name": "Compound_11319", "mw": 432.52 }, { "smiles": "C=CC1CN2CCC1CC2[C@@H](C3=CC=NC4=CC=CC=C34)O", "cid": 11320, "name": "Compound_11320", "mw": 294.4 }, { "smiles": "CC(=O)N1C2=CC=CC=C2C(=O)C1=O", "cid": 11321, "name": "Compound_11321", "mw": 189.17 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)OC(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 11323, "name": "Compound_11323", "mw": 350.46 }, { "smiles": "C1=CC=C(C=C1)C(=NO)C2=CC=CC=C2", "cid": 11324, "name": "Compound_11324", "mw": 197.24 }, { "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CCBr", "cid": 11325, "name": "Compound_11325", "mw": 254.08 }, { "smiles": "CC1=CC2=C(C=CC=C2C=C1)C", "cid": 11326, "name": "Compound_11326", "mw": 156.23 }, { "smiles": "CC1=CC2=CC=CC=C2C(=C1)C", "cid": 11327, "name": "Compound_11327", "mw": 156.23 }, { "smiles": "CC1=CC2=CC=CC(=C2C=C1)C", "cid": 11328, "name": "Compound_11328", "mw": 156.23 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl.CC1(C(N2C(S1)C(C2=O)NC(=O)CSCC=C)C(=O)O)C", "cid": 11329, "name": "Compound_11329", "mw": 601.19 }, { "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)CSCC=C)C(=O)O)C", "cid": 11330, "name": "Compound_11330", "mw": 330.43 }, { "smiles": "C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl", "cid": 11331, "name": "Compound_11331", "mw": 255.48 }, { "smiles": "C1=CC(=C(C(=C1)Cl)OCC(=O)O)Cl", "cid": 11332, "name": "Compound_11332", "mw": 221.04 }, { "smiles": "C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O", "cid": 11333, "name": "Compound_11333", "mw": 342.3 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)O", "cid": 11334, "name": "Compound_11334", "mw": 163.0 }, { "smiles": "CC1=C(C(=CC=C1)C)O", "cid": 11335, "name": "Compound_11335", "mw": 122.17 }, { "smiles": "CC1=C(C(=C(C(=C1Br)Br)Br)Br)O", "cid": 11336, "name": "Compound_11336", "mw": 423.72 }, { "smiles": "C(CCl)NCC(C(C(C(CNCCCl)O)O)O)O", "cid": 11337, "name": "Compound_11337", "mw": 305.2 }, { "smiles": "CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O", "cid": 11339, "name": "Compound_11339", "mw": 422.58 }, { "smiles": "CC1=CC=CC=C1C(=O)C", "cid": 11340, "name": "Compound_11340", "mw": 134.18 }, { "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])Br", "cid": 11341, "name": "Compound_11341", "mw": 202.01 }, { "smiles": "C1=CC=C2C(=C1)C=C3C(=C2O)C=CC(=C3O)O", "cid": 11342, "name": "Compound_11342", "mw": 226.23 }, { "smiles": "CCCCOC(=O)C1=CC=C(C=C1)N.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]", "cid": 11344, "name": "Compound_11344", "mw": 422.35 }, { "smiles": "CC(C)C1=CC=CC=C1C(C)C", "cid": 11345, "name": "Compound_11345", "mw": 162.28 }, { "smiles": "CC(=O)C1=CC=CC=C1[N+](=O)[O-]", "cid": 11346, "name": "Compound_11346", "mw": 165.15 }, { "smiles": "CCOC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C", "cid": 11347, "name": "Compound_11347", "mw": 238.25 }, { "smiles": "C1=CC(=C(C=C1O)[N+](=O)[O-])[N+](=O)[O-]", "cid": 11348, "name": "Compound_11348", "mw": 184.11 }, { "smiles": "C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O", "cid": 11349, "name": "Compound_11349", "mw": 238.24 }, { "smiles": "C1=CC=C(C=C1)C(CC2=CC(=C(C(=C2)I)O)I)C(=O)O", "cid": 11350, "name": "Compound_11350", "mw": 494.07 }, { "smiles": "CC(C)(C)C1=CC(=C(C=C1)O)C2=CC=CC=C2", "cid": 11351, "name": "Compound_11351", "mw": 226.32 }, { "smiles": "C1=CC=C2C(=C1)C=C3C(=N2)C=CC=C3N", "cid": 11352, "name": "Compound_11352", "mw": 194.24 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC=C(C3=N2)N", "cid": 11353, "name": "Compound_11353", "mw": 194.24 }, { "smiles": "CN(C)C1=C(C=C(C(=C1)F)N=NC2=C(C=CC(=C2)F)F)F", "cid": 11354, "name": "Compound_11354", "mw": 297.25 }, { "smiles": "CC1=CC(=C(C=C1)[N+](=O)[O-])N", "cid": 11356, "name": "Compound_11356", "mw": 152.15 }, { "smiles": "CCC1=CC=CC=C1N", "cid": 11357, "name": "Compound_11357", "mw": 121.18 }, { "smiles": "COC1=CC=CC=C1Br", "cid": 11358, "name": "Compound_11358", "mw": 187.04 }, { "smiles": "C1=CC2=C(C(=C1)N)N=CC=C2", "cid": 11359, "name": "Compound_11359", "mw": 144.18 }, { "smiles": "C1=CC=C2C(=C1)NC3=CC=CC=C3[As]2Cl", "cid": 11362, "name": "Compound_11362", "mw": 277.59 }, { "smiles": "CC(=O)C(=O)C1=CC=CC=C1", "cid": 11363, "name": "Compound_11363", "mw": 148.16 }, { "smiles": "CC(=O)N(C)C1=CC=CC=C1", "cid": 11364, "name": "Compound_11364", "mw": 149.19 }, { "smiles": "CC(=O)N(C1=CC=CC=C1)Cl", "cid": 11365, "name": "Compound_11365", "mw": 169.61 }, { "smiles": "COC1=C(C=CC(=C1)C=C2CCCC(=CC3=CC(=C(C=C3)O)OC)C2=O)O", "cid": 11366, "name": "Compound_11366", "mw": 366.41 }, { "smiles": "CN(C1=CC=C(C=C1)O)C(=O)C(Cl)Cl", "cid": 11367, "name": "Compound_11367", "mw": 234.08 }, { "smiles": "CC(COC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O.Cl", "cid": 11368, "name": "Compound_11368", "mw": 337.85 }, { "smiles": "CCC1=C(C(=CC=C1)CC)N", "cid": 11369, "name": "Compound_11369", "mw": 149.24 }, { "smiles": "COC1=CC=CC=C1C(=O)O", "cid": 11370, "name": "Compound_11370", "mw": 152.15 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC=C2C(=O)O", "cid": 11371, "name": "Compound_11371", "mw": 257.24 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)Br", "cid": 11372, "name": "Compound_11372", "mw": 207.07 }, { "smiles": "C1=CC2=C(C=CC(=C2)N)N=C1", "cid": 11373, "name": "Compound_11373", "mw": 144.18 }, { "smiles": "C1=CC2=C(C=CC(=C2)O)N=C1", "cid": 11374, "name": "Compound_11374", "mw": 145.16 }, { "smiles": "C1=CC=C2C(=C1)C=C(C=N2)N", "cid": 11375, "name": "Compound_11375", "mw": 144.18 }, { "smiles": "C1=CC=C2C(=C1)C=C(C=N2)O", "cid": 11376, "name": "Compound_11376", "mw": 145.16 }, { "smiles": "C1=CC2=C(C=C(C=C2)N)N=C1", "cid": 11377, "name": "Compound_11377", "mw": 144.18 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=N2)N", "cid": 11379, "name": "Compound_11379", "mw": 144.18 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)Cl)N(CC)CC", "cid": 11380, "name": "Compound_11380", "mw": 257.77 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)O", "cid": 11381, "name": "Compound_11381", "mw": 170.21 }, { "smiles": "[C-]#[N+]C(=CC1=CC=C(C=C1)O)C(=CC2=CC=C(C=C2)O)[N+]#[C-]", "cid": 11382, "name": "Compound_11382", "mw": 288.31 }, { "smiles": "CCOC1=CC=CC=C1NC(=O)C", "cid": 11383, "name": "Compound_11383", "mw": 179.22 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=C(C=CC3=N2)N", "cid": 11384, "name": "Compound_11384", "mw": 194.24 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC(=CC3=N2)N", "cid": 11385, "name": "Compound_11385", "mw": 194.24 }, { "smiles": "CC1=CC2=CC=CC=C2C=C1C", "cid": 11386, "name": "Compound_11386", "mw": 156.23 }, { "smiles": "CC1=CC2=C(C=C1)C=C(C=C2)C", "cid": 11387, "name": "Compound_11387", "mw": 156.23 }, { "smiles": "C1C=CCN[C@@H]1C2=CN=CC=C2", "cid": 11388, "name": "Compound_11388", "mw": 160.22 }, { "smiles": "C1=CC=NC(=C1)C2=CN=CC=C2", "cid": 11389, "name": "Compound_11389", "mw": 156.19 }, { "smiles": "C1=CC2=C(C=CC(=C2)S(=O)(=O)O)C=C1S(=O)(=O)O", "cid": 11390, "name": "Compound_11390", "mw": 288.3 }, { "smiles": "C1CN(CC2=CC=CC=C21)C(=N)N.C1CN(CC2=CC=CC=C21)C(=N)N.OS(=O)(=O)O", "cid": 11391, "name": "Compound_11391", "mw": 448.55 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)[N+](=O)[O-]", "cid": 11392, "name": "Compound_11392", "mw": 173.17 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)CC(=O)O", "cid": 11393, "name": "Compound_11393", "mw": 186.21 }, { "smiles": "CC(=O)NC1=CC2=CC=CC=C2C=C1", "cid": 11394, "name": "Compound_11394", "mw": 185.23 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)N=NC3=CC4=CC=CC=C4C=C3", "cid": 11395, "name": "Compound_11395", "mw": 282.35 }, { "smiles": "CC1=CC2=C(C=C1)C=CC(=C2)C", "cid": 11396, "name": "Compound_11396", "mw": 156.23 }, { "smiles": "C1=CC(=CC2=C1C=CC(=C2)O)O", "cid": 11397, "name": "Compound_11397", "mw": 160.17 }, { "smiles": "CC(CN)C1=CC=CC=C1", "cid": 11398, "name": "Compound_11398", "mw": 135.21 }, { "smiles": "CCOC(=O)C1=CC(=CC=C1)N", "cid": 11400, "name": "Compound_11400", "mw": 165.19 }, { "smiles": "CC(C)(C)NCC(C1=CC(=CC=C1)F)O.Br", "cid": 11401, "name": "Compound_11401", "mw": 292.19 }, { "smiles": "CC(C)(C)NCC(C1=CC(=CC=C1)F)O", "cid": 11402, "name": "Compound_11402", "mw": 211.28 }, { "smiles": "CCCCNCC(C1=CC(=CC=C1)F)O.Br", "cid": 11403, "name": "Compound_11403", "mw": 292.19 }, { "smiles": "CCCCNCC(C1=CC(=CC=C1)F)O", "cid": 11404, "name": "Compound_11404", "mw": 211.28 }, { "smiles": "CC(CC1=CC=CC=C1O)NC", "cid": 11405, "name": "Compound_11405", "mw": 165.24 }, { "smiles": "C=CCOC(=O)C1=CC=CC=C1", "cid": 11406, "name": "Compound_11406", "mw": 162.19 }, { "smiles": "C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].[Hg+2]", "cid": 11407, "name": "Compound_11407", "mw": 442.82 }, { "smiles": "C1=CC=C(C=C1)C(=O)OCCCCCF", "cid": 11408, "name": "Compound_11408", "mw": 210.25 }, { "smiles": "CCCCOC(=O)C1=CC=CO1", "cid": 11409, "name": "Compound_11409", "mw": 168.19 }, { "smiles": "CCC(C)C(C)CC", "cid": 11412, "name": "Compound_11412", "mw": 114.23 }, { "smiles": "C(=O)(C(=O)[O-])[O-].[K+].[K+]", "cid": 11413, "name": "Compound_11413", "mw": 166.21 }, { "smiles": "C1=CC=C(C(=C1)Br)Br", "cid": 11414, "name": "Compound_11414", "mw": 235.91 }, { "smiles": "C1=CC=C(C(=C1)Br)I", "cid": 11415, "name": "Compound_11415", "mw": 282.91 }, { "smiles": "CC1CCCCC1C", "cid": 11416, "name": "Compound_11416", "mw": 112.22 }, { "smiles": "CC1=C(C=NC=C1)C", "cid": 11417, "name": "Compound_11417", "mw": 107.16 }, { "smiles": "CC1CCCCC1O", "cid": 11418, "name": "Compound_11418", "mw": 114.19 }, { "smiles": "CC1CCCCC1=O", "cid": 11419, "name": "Compound_11419", "mw": 112.17 }, { "smiles": "CC1=C(N=CC=C1)C", "cid": 11420, "name": "Compound_11420", "mw": 107.16 }, { "smiles": "C1=CC(=O)C(=O)C=C1", "cid": 11421, "name": "Compound_11421", "mw": 108.1 }, { "smiles": "CC1=CC(=C(C=C1)N)Br", "cid": 11422, "name": "Compound_11422", "mw": 186.05 }, { "smiles": "CC1=C(C=CC(=C1)Br)N", "cid": 11423, "name": "Compound_11423", "mw": 186.05 }, { "smiles": "CC1=CC(=O)C(=CC=C1)O", "cid": 11424, "name": "Compound_11424", "mw": 136.15 }, { "smiles": "CCCCCCCCC(=C(CCCCCCCCCCCC(=O)OCC)I)I", "cid": 11425, "name": "Compound_11425", "mw": 618.42 }, { "smiles": "CCOC(=O)C(CSSCC(C(=O)OCC)N)N", "cid": 11426, "name": "Compound_11426", "mw": 296.41 }, { "smiles": "CSCCC(C(=O)O)O", "cid": 11427, "name": "Compound_11427", "mw": 150.2 }, { "smiles": "CCC(CC)O", "cid": 11428, "name": "Compound_11428", "mw": 88.15 }, { "smiles": "CCC(CO)O", "cid": 11429, "name": "Compound_11429", "mw": 90.12 }, { "smiles": "C(=O)([O-])[O-].[K+].[K+]", "cid": 11430, "name": "Compound_11430", "mw": 138.2 }, { "smiles": "C(=O)([O-])[O-].[Rb+].[Rb+]", "cid": 11431, "name": "Compound_11431", "mw": 230.94 }, { "smiles": "C1=NN=CN1N", "cid": 11432, "name": "Compound_11432", "mw": 84.08 }, { "smiles": "CC(=O)O.CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)[Hg]", "cid": 11433, "name": "Compound_11433", "mw": 465.96 }, { "smiles": "CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)[Hg]", "cid": 11434, "name": "Compound_11434", "mw": 405.91 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O", "cid": 11437, "name": "Compound_11437", "mw": 287.23 }, { "smiles": "C1CC(=O)N=C1[O-].C1CC(=O)N=C1[O-].[Hg+2]", "cid": 11438, "name": "Compound_11438", "mw": 396.75 }, { "smiles": "C1CC(=O)NC1=O", "cid": 11439, "name": "Compound_11439", "mw": 99.09 }, { "smiles": "CC1=CC(=C(C=C1C(=O)O)C(C)C)O", "cid": 11440, "name": "Compound_11440", "mw": 194.23 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Br", "cid": 11441, "name": "Compound_11441", "mw": 247.0 }, { "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "cid": 11442, "name": "Compound_11442", "mw": 302.41 }, { "smiles": "CC1=C(C=C(C=C1)N=C=O)N=C=O", "cid": 11443, "name": "Compound_11443", "mw": 174.16 }, { "smiles": "CN1C=NC=C1CC(C(=O)O)NC(=O)CCN", "cid": 11444, "name": "Compound_11444", "mw": 240.26 }, { "smiles": "CC1=CC=CC=C1N=NC2=CC=CC=C2C", "cid": 11445, "name": "Compound_11445", "mw": 210.28 }, { "smiles": "CCCC(C(=O)O)Br", "cid": 11446, "name": "Compound_11446", "mw": 181.03 }, { "smiles": "CCCC(C)C(C)C", "cid": 11447, "name": "Compound_11447", "mw": 114.23 }, { "smiles": "CC(=C)C(=O)OC(C)(C)C", "cid": 11448, "name": "Compound_11448", "mw": 142.2 }, { "smiles": "CCCCCC(=O)C(=O)C", "cid": 11449, "name": "Compound_11449", "mw": 142.2 }, { "smiles": "CC(C)(C)C1=CC(=CC=C1)O", "cid": 11450, "name": "Compound_11450", "mw": 150.22 }, { "smiles": "C1=CC(=CC(=C1)S(=O)(=O)O)O", "cid": 11451, "name": "Compound_11451", "mw": 174.18 }, { "smiles": "CC(=O)NC1=CC(=CC=C1)[As](=O)(O)O", "cid": 11453, "name": "Compound_11453", "mw": 259.09 }, { "smiles": "CC(C1=CC=CC=C1)Br", "cid": 11454, "name": "Compound_11454", "mw": 185.06 }, { "smiles": "CC1=CC(=CC=C1)C(=O)C", "cid": 11455, "name": "Compound_11455", "mw": 134.18 }, { "smiles": "C1=CC(=CC(=C1)Br)C(=O)O", "cid": 11456, "name": "Compound_11456", "mw": 201.02 }, { "smiles": "C1=CC(=CC(=C1)Br)[N+](=O)[O-]", "cid": 11457, "name": "Compound_11457", "mw": 202.01 }, { "smiles": "C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O", "cid": 11458, "name": "Compound_11458", "mw": 342.3 }, { "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]", "cid": 11459, "name": "Compound_11459", "mw": 184.11 }, { "smiles": "CC(=O)C1=CC(=CC=C1)OC", "cid": 11460, "name": "Compound_11460", "mw": 150.18 }, { "smiles": "COC1=CC=CC(=C1)C(=O)O", "cid": 11461, "name": "Compound_11461", "mw": 152.15 }, { "smiles": "CC(C)C1=CC=C(C=C1)Br", "cid": 11462, "name": "Compound_11462", "mw": 199.09 }, { "smiles": "CC1=CCC(=C(C)C)CC1", "cid": 11463, "name": "Compound_11463", "mw": 136.24 }, { "smiles": "C1=CC(=CC=C1C(=O)O)Br", "cid": 11464, "name": "Compound_11464", "mw": 201.02 }, { "smiles": "CN(C)C1=CC=C(C=C1)Br", "cid": 11465, "name": "Compound_11465", "mw": 200.08 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])Br", "cid": 11466, "name": "Compound_11466", "mw": 202.01 }, { "smiles": "CC(=C1CCC(CC1)(C)O)C", "cid": 11467, "name": "Compound_11467", "mw": 154.25 }, { "smiles": "CC(C)C1=CCC(CC1)(C)O", "cid": 11468, "name": "Compound_11468", "mw": 154.25 }, { "smiles": "COCC1=CC=C(O1)[N+](=O)[O-]", "cid": 11469, "name": "Compound_11469", "mw": 157.12 }, { "smiles": "CC(=O)C1=CC=C(C=C1)C(=O)O", "cid": 11470, "name": "Compound_11470", "mw": 164.16 }, { "smiles": "C1=CC(=CC=C1C(=O)O)N=NC2=CC=C(C=C2)C(=O)O", "cid": 11471, "name": "Compound_11471", "mw": 270.24 }, { "smiles": "C1=CN=CC=C1CO", "cid": 11472, "name": "Compound_11472", "mw": 109.13 }, { "smiles": "C1=CC=C(C=C1)N=O", "cid": 11473, "name": "Compound_11473", "mw": 107.11 }, { "smiles": "C1=CC=NC(=C1)CO", "cid": 11474, "name": "Compound_11474", "mw": 109.13 }, { "smiles": "CCC1=CC(=CC=C1)N", "cid": 11475, "name": "Compound_11475", "mw": 121.18 }, { "smiles": "CC1=CC(=CC=C1)CO", "cid": 11476, "name": "Compound_11476", "mw": 122.17 }, { "smiles": "C1=CC(=CC(=C1)Cl)C=O", "cid": 11477, "name": "Compound_11477", "mw": 140.57 }, { "smiles": "C1N2CN3CN1CN(C2)C3.C1=CC=C(C=C1)C(C(=O)O)O", "cid": 11478, "name": "Compound_11478", "mw": 292.34 }, { "smiles": "C1=CC=C(C=C1)[C@H](C(C(=O)O)N)O", "cid": 11479, "name": "Compound_11479", "mw": 181.19 }, { "smiles": "CN(C)C(=O)NC1=CC(=CC=C1)Cl", "cid": 11480, "name": "Compound_11480", "mw": 198.65 }, { "smiles": "CN(C)C(=O)OC1=C[N+](=CC=C1)CC2=CC=CC=C2.[Br-]", "cid": 11481, "name": "Compound_11481", "mw": 337.22 }, { "smiles": "C1=CC(=CC(=C1)Cl)NC(=O)OCCCl", "cid": 11483, "name": "Compound_11483", "mw": 234.08 }, { "smiles": "C1=C(C=C(C=C1Cl)Cl)OCC(=O)O", "cid": 11484, "name": "Compound_11484", "mw": 221.04 }, { "smiles": "C1=CC=C(C=C1)NC(=O)CCl", "cid": 11485, "name": "Compound_11485", "mw": 169.61 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=CC=C2.OS(=O)(=O)O", "cid": 11486, "name": "Compound_11486", "mw": 267.31 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=CC=C2", "cid": 11487, "name": "Compound_11487", "mw": 169.23 }, { "smiles": "C1=CC=C(C=C1)[Hg]C2=CC=CC=C2", "cid": 11488, "name": "Compound_11488", "mw": 354.8 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC(=CC=C3)S(=O)(=O)O", "cid": 11490, "name": "Compound_11490", "mw": 353.4 }, { "smiles": "CC1=CC(=CC=C1)N=NC2=CC=CC(=C2)C", "cid": 11491, "name": "Compound_11491", "mw": 210.28 }, { "smiles": "C1=CC(=CC(=C1)O)CCN", "cid": 11492, "name": "Compound_11492", "mw": 137.18 }, { "smiles": "CC(=O)NC1=CC(=CC=C1)Cl", "cid": 11493, "name": "Compound_11493", "mw": 169.61 }, { "smiles": "CC(=O)NC1=CC(=CC=C1)OC", "cid": 11494, "name": "Compound_11494", "mw": 165.19 }, { "smiles": "C1=CC(=C(C=C1OCC(=O)O)Cl)Cl", "cid": 11495, "name": "Compound_11495", "mw": 221.04 }, { "smiles": "C1=CC(=CC(=C1)O)C=CC(=O)O", "cid": 11496, "name": "Compound_11496", "mw": 164.16 }, { "smiles": "C1=CC(=CC(=C1)Cl)OCC(=O)O", "cid": 11497, "name": "Compound_11497", "mw": 186.59 }, { "smiles": "C(CO[N+](=O)[O-])N(CCO[N+](=O)[O-])CCO[N+](=O)[O-].OP(=O)(O)O.OP(=O)(O)O", "cid": 11498, "name": "Compound_11498", "mw": 480.17 }, { "smiles": "C(CO[N+](=O)[O-])N(CCO[N+](=O)[O-])CCO[N+](=O)[O-]", "cid": 11499, "name": "Compound_11499", "mw": 284.18 }, { "smiles": "CC(=O)NCC1=CC=CC=C1", "cid": 11500, "name": "Compound_11500", "mw": 149.19 }, { "smiles": "C1=CC=C(C=C1)C=NC2=CC=C(C=C2)O", "cid": 11501, "name": "Compound_11501", "mw": 197.24 }, { "smiles": "C1=CC=C(C=C1)C=CC2=CC=CC=C2", "cid": 11502, "name": "Compound_11502", "mw": 180.25 }, { "smiles": "CNCCC1=CC=CC=C1", "cid": 11503, "name": "Compound_11503", "mw": 135.21 }, { "smiles": "CCC1=CC=C(C=C1)N", "cid": 11504, "name": "Compound_11504", "mw": 121.18 }, { "smiles": "CC1=CC=C(C=C1)CO", "cid": 11505, "name": "Compound_11505", "mw": 122.17 }, { "smiles": "C1=CC(=CC=C1CO)CO", "cid": 11506, "name": "Compound_11506", "mw": 138.17 }, { "smiles": "CCCC(C)CC", "cid": 11507, "name": "Compound_11507", "mw": 100.2 }, { "smiles": "CCC(C)CCO", "cid": 11508, "name": "Compound_11508", "mw": 102.18 }, { "smiles": "CCCC(=O)CC", "cid": 11509, "name": "Compound_11509", "mw": 100.16 }, { "smiles": "CCOC(=O)NO", "cid": 11510, "name": "Compound_11510", "mw": 105.09 }, { "smiles": "CCC(C)CC(C)C", "cid": 11511, "name": "Compound_11511", "mw": 114.23 }, { "smiles": "CCCC(C)CCC", "cid": 11512, "name": "Compound_11512", "mw": 114.23 }, { "smiles": "CCCC(CCC)O", "cid": 11513, "name": "Compound_11513", "mw": 116.2 }, { "smiles": "CC(C)CC(=O)OCC(C)C", "cid": 11514, "name": "Compound_11514", "mw": 158.24 }, { "smiles": "CCCCC(CCC)O", "cid": 11515, "name": "Compound_11515", "mw": 130.23 }, { "smiles": "CCCCC(=O)CCC", "cid": 11516, "name": "Compound_11516", "mw": 128.21 }, { "smiles": "CCCCCCCC(=O)OCCCC", "cid": 11517, "name": "Compound_11517", "mw": 200.32 }, { "smiles": "CCOC(=O)CCCCCF", "cid": 11518, "name": "Compound_11518", "mw": 162.2 }, { "smiles": "CCCCC(C)CC", "cid": 11519, "name": "Compound_11519", "mw": 114.23 }, { "smiles": "CCCCC(CC)O", "cid": 11520, "name": "Compound_11520", "mw": 116.2 }, { "smiles": "CCCOC(=O)NO", "cid": 11521, "name": "Compound_11521", "mw": 119.12 }, { "smiles": "C1=CC(=CC=C1Br)I", "cid": 11522, "name": "Compound_11522", "mw": 282.91 }, { "smiles": "CC1CCC(CC1)C", "cid": 11523, "name": "Compound_11523", "mw": 112.22 }, { "smiles": "CC1CCC(CC1)O", "cid": 11524, "name": "Compound_11524", "mw": 114.19 }, { "smiles": "CC1CCC(=O)CC1", "cid": 11525, "name": "Compound_11525", "mw": 112.17 }, { "smiles": "CC1=CN=C(C=C1)C", "cid": 11526, "name": "Compound_11526", "mw": 107.16 }, { "smiles": "CCCCCC(CC)O", "cid": 11527, "name": "Compound_11527", "mw": 130.23 }, { "smiles": "CCCCOC(=O)CC", "cid": 11529, "name": "Compound_11529", "mw": 130.19 }, { "smiles": "CCCCOC(=O)CCl", "cid": 11530, "name": "Compound_11530", "mw": 150.6 }, { "smiles": "CCCCCCC(=O)CF", "cid": 11531, "name": "Compound_11531", "mw": 146.2 }, { "smiles": "CCCCCOC(=O)NO", "cid": 11532, "name": "Compound_11532", "mw": 147.17 }, { "smiles": "CC=CBr", "cid": 11533, "name": "Compound_11533", "mw": 120.98 }, { "smiles": "C(C#N)Br", "cid": 11534, "name": "Compound_11534", "mw": 119.95 }, { "smiles": "CC=C=C", "cid": 11535, "name": "Compound_11535", "mw": 54.09 }, { "smiles": "CC=CCl", "cid": 11536, "name": "Compound_11536", "mw": 76.53 }, { "smiles": "C(=CI)I", "cid": 11537, "name": "Compound_11537", "mw": 279.85 }, { "smiles": "C[N+](C)(C)CC=COC.[Br-]", "cid": 11540, "name": "Compound_11540", "mw": 210.11 }, { "smiles": "CCCC(C)(C)C", "cid": 11542, "name": "Compound_11542", "mw": 100.2 }, { "smiles": "CCCC(C)(C)O", "cid": 11543, "name": "Compound_11543", "mw": 102.18 }, { "smiles": "CC(C)(C)N=C=S", "cid": 11544, "name": "Compound_11544", "mw": 115.2 }, { "smiles": "C[N+](C)(C)CC(=O)O.[Cl-]", "cid": 11545, "name": "Compound_11545", "mw": 153.61 }, { "smiles": "CC(=O)CC(C)(C)C", "cid": 11546, "name": "Compound_11546", "mw": 114.19 }, { "smiles": "CCOP(OCC)OP(=O)(N(C)C)OC", "cid": 11547, "name": "Compound_11547", "mw": 259.18 }, { "smiles": "CC(C[N+](C)(C)C)OC(=O)N.[Cl-]", "cid": 11548, "name": "Compound_11548", "mw": 196.68 }, { "smiles": "CC1(CCCCC1)C", "cid": 11549, "name": "Compound_11549", "mw": 112.22 }, { "smiles": "CC1(CCCCC1)O", "cid": 11550, "name": "Compound_11550", "mw": 114.19 }, { "smiles": "CCCCC(C)(C)C", "cid": 11551, "name": "Compound_11551", "mw": 114.23 }, { "smiles": "CC(C)CC=O", "cid": 11552, "name": "Compound_11552", "mw": 86.13 }, { "smiles": "C(CBr)C(=O)O", "cid": 11553, "name": "Compound_11553", "mw": 152.97 }, { "smiles": "C[N+](=NCO)[O-]", "cid": 11554, "name": "Compound_11554", "mw": 90.08 }, { "smiles": "C(=NC(=O)N)(N)N.C(=NC(=O)N)(N)N.OS(=O)(=O)O", "cid": 11555, "name": "Compound_11555", "mw": 302.27 }, { "smiles": "CC(=O)O[N+](=O)[O-]", "cid": 11557, "name": "Compound_11557", "mw": 105.05 }, { "smiles": "CC1C=CC(=O)O1", "cid": 11558, "name": "Compound_11558", "mw": 98.1 }, { "smiles": "CC1=CCC(=O)O1", "cid": 11559, "name": "Compound_11559", "mw": 98.1 }, { "smiles": "CC1=CC(=CC=C1)Br", "cid": 11560, "name": "Compound_11560", "mw": 171.04 }, { "smiles": "C1=CC(=CC(=C1)I)Br", "cid": 11561, "name": "Compound_11561", "mw": 282.91 }, { "smiles": "C1=CC(=CC(=C1)Br)N", "cid": 11562, "name": "Compound_11562", "mw": 172.02 }, { "smiles": "C1=CC(=CC(=C1)Br)O", "cid": 11563, "name": "Compound_11563", "mw": 173.01 }, { "smiles": "CC1CCCC(C1)C", "cid": 11564, "name": "Compound_11564", "mw": 112.22 }, { "smiles": "CC1=CC(=CN=C1)C", "cid": 11565, "name": "Compound_11565", "mw": 107.16 }, { "smiles": "CC1CCCC(C1)O", "cid": 11566, "name": "Compound_11566", "mw": 114.19 }, { "smiles": "CC1CCCC(=O)C1", "cid": 11567, "name": "Compound_11567", "mw": 112.17 }, { "smiles": "C1=CC(=CC(=C1)O)N", "cid": 11568, "name": "Compound_11568", "mw": 109.13 }, { "smiles": "COC1=CC=CC(=C1)C=O", "cid": 11569, "name": "Compound_11569", "mw": 136.15 }, { "smiles": "CCOC1=CC=CC(=C1)NC(=O)C", "cid": 11570, "name": "Compound_11570", "mw": 179.22 }, { "smiles": "C1=C(C=C(C=C1Cl)Cl)O", "cid": 11571, "name": "Compound_11571", "mw": 163.0 }, { "smiles": "CC1CCC=CC1", "cid": 11572, "name": "Compound_11572", "mw": 96.17 }, { "smiles": "CC1CCCC=C1", "cid": 11573, "name": "Compound_11573", "mw": 96.17 }, { "smiles": "CC1=CCCCC1", "cid": 11574, "name": "Compound_11574", "mw": 96.17 }, { "smiles": "C1=CC=C(C=C1)I", "cid": 11575, "name": "Compound_11575", "mw": 204.01 }, { "smiles": "CCCCOC(=O)CC(=O)C", "cid": 11576, "name": "Compound_11576", "mw": 158.2 }, { "smiles": "CCCCNC(=O)OCC", "cid": 11577, "name": "Compound_11577", "mw": 145.2 }, { "smiles": "CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-].[Ca+2]", "cid": 11578, "name": "Compound_11578", "mw": 270.29 }, { "smiles": "CC(=O)CCC(=O)O", "cid": 11579, "name": "Compound_11579", "mw": 116.12 }, { "smiles": "C(CCC(=O)OCCF)CCF", "cid": 11580, "name": "Compound_11580", "mw": 180.19 }, { "smiles": "C(CCCCC(=O)OCCF)CCCCF", "cid": 11581, "name": "Compound_11581", "mw": 236.3 }, { "smiles": "CCCCC(C)C", "cid": 11582, "name": "Compound_11582", "mw": 100.2 }, { "smiles": "CCCCC(=O)C", "cid": 11583, "name": "Compound_11583", "mw": 100.16 }, { "smiles": "CC(=O)OCC=C", "cid": 11584, "name": "Compound_11584", "mw": 100.12 }, { "smiles": "C(#N)[Hg-2](C#N)(C#N)C#N.[K+].[K+]", "cid": 11585, "name": "Compound_11585", "mw": 382.86 }, { "smiles": "C=CCC=C", "cid": 11587, "name": "Compound_11587", "mw": 68.12 }, { "smiles": "CCC=C=C", "cid": 11588, "name": "Compound_11588", "mw": 68.12 }, { "smiles": "CC=CCCl", "cid": 11589, "name": "Compound_11589", "mw": 90.55 }, { "smiles": "[C-]#N.[C-]#N.[Ca+2]", "cid": 11590, "name": "Compound_11590", "mw": 92.11 }, { "smiles": "C(#N)[Hg]C#N", "cid": 11591, "name": "Compound_11591", "mw": 252.63 }, { "smiles": "CC(C)CCC(C)C", "cid": 11592, "name": "Compound_11592", "mw": 114.23 }, { "smiles": "CC(=O)COC(=O)C", "cid": 11593, "name": "Compound_11593", "mw": 116.12 }, { "smiles": "CCCCCC(C)C", "cid": 11594, "name": "Compound_11594", "mw": 114.23 }, { "smiles": "CCCCNC(=O)N", "cid": 11595, "name": "Compound_11595", "mw": 116.16 }, { "smiles": "CCCCOC(=O)N", "cid": 11596, "name": "Compound_11596", "mw": 117.15 }, { "smiles": "CCCCC=C", "cid": 11597, "name": "Compound_11597", "mw": 84.16 }, { "smiles": "C=CCCC=C", "cid": 11598, "name": "Compound_11598", "mw": 82.15 }, { "smiles": "CC=CCC=C", "cid": 11599, "name": "Compound_11599", "mw": 82.15 }, { "smiles": "CC=CC=CC", "cid": 11600, "name": "Compound_11600", "mw": 82.15 }, { "smiles": "CCC=CCC", "cid": 11601, "name": "Compound_11601", "mw": 84.16 }, { "smiles": "CCC=CC=C", "cid": 11602, "name": "Compound_11602", "mw": 82.15 }, { "smiles": "CCCCCF", "cid": 11603, "name": "Compound_11603", "mw": 90.14 }, { "smiles": "C=CCCC#N", "cid": 11604, "name": "Compound_11604", "mw": 81.12 }, { "smiles": "C1CC=CC=C1", "cid": 11605, "name": "Compound_11605", "mw": 80.13 }, { "smiles": "CC(=O)OCN=[N+](C)[O-]", "cid": 11606, "name": "Compound_11606", "mw": 132.12 }, { "smiles": "CC(C)CSCC(C)C.O", "cid": 11607, "name": "Compound_11607", "mw": 164.31 }, { "smiles": "CC(C)CSCC(C)C", "cid": 11608, "name": "Compound_11608", "mw": 146.3 }, { "smiles": "CCCCCCOC(=O)NO", "cid": 11609, "name": "Compound_11609", "mw": 161.2 }, { "smiles": "CCCCCC=C", "cid": 11610, "name": "Compound_11610", "mw": 98.19 }, { "smiles": "CCCCC=CC", "cid": 11611, "name": "Compound_11611", "mw": 98.19 }, { "smiles": "CCCC=CCC", "cid": 11612, "name": "Compound_11612", "mw": 98.19 }, { "smiles": "CCCCN=C=S", "cid": 11613, "name": "Compound_11613", "mw": 115.2 }, { "smiles": "CCCCOC=O", "cid": 11614, "name": "Compound_11614", "mw": 102.13 }, { "smiles": "C(#N)[S-].C(#N)[S-].[Hg+2]", "cid": 11615, "name": "Compound_11615", "mw": 316.76 }, { "smiles": "C(#N)[S-].C(#N)[S-].[Pb+2]", "cid": 11616, "name": "Compound_11616", "mw": 323.37 }, { "smiles": "C=CCSCC=C", "cid": 11617, "name": "Compound_11617", "mw": 114.21 }, { "smiles": "C1CCCOCC1", "cid": 11618, "name": "Compound_11618", "mw": 100.16 }, { "smiles": "CC(=O)CCCCCCF", "cid": 11619, "name": "Compound_11619", "mw": 146.21 }, { "smiles": "CS(=O)C=CCCN=C=S", "cid": 11620, "name": "Compound_11620", "mw": 175.28 }, { "smiles": "CCCC=CCCC", "cid": 11621, "name": "Compound_11621", "mw": 112.22 }, { "smiles": "CCCCCCCCCCCC(=O)C", "cid": 11622, "name": "Compound_11622", "mw": 198.35 }, { "smiles": "CC(=O)CCCCCCCCCCF", "cid": 11623, "name": "Compound_11623", "mw": 202.31 }, { "smiles": "C(CCCCCC(=O)O)CCCCCF", "cid": 11624, "name": "Compound_11624", "mw": 218.31 }, { "smiles": "C(CCCCBr)CCCF", "cid": 11625, "name": "Compound_11625", "mw": 211.12 }, { "smiles": "C(CCCCCl)CCCF", "cid": 11626, "name": "Compound_11626", "mw": 166.67 }, { "smiles": "C(CCCCF)CCCF", "cid": 11627, "name": "Compound_11627", "mw": 150.21 }, { "smiles": "C(CCCCF)CCCN", "cid": 11628, "name": "Compound_11628", "mw": 147.24 }, { "smiles": "C(CCCC=O)CCCF", "cid": 11629, "name": "Compound_11629", "mw": 146.2 }, { "smiles": "CCCCOCCOCCF", "cid": 11630, "name": "Compound_11630", "mw": 164.22 }, { "smiles": "C(CCF)COCCCCCl", "cid": 11631, "name": "Compound_11631", "mw": 182.67 }, { "smiles": "C(CCF)COCCCCF", "cid": 11632, "name": "Compound_11632", "mw": 166.21 }, { "smiles": "CCCCCCCCCCCC=CCCCCC(=O)O", "cid": 11634, "name": "Compound_11634", "mw": 282.47 }, { "smiles": "CCCCCCCCCCCCCCCCCC", "cid": 11635, "name": "Compound_11635", "mw": 254.5 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCC", "cid": 11636, "name": "Compound_11636", "mw": 380.75 }, { "smiles": "CO[NH3+].[Cl-]", "cid": 11639, "name": "Compound_11639", "mw": 83.52 }, { "smiles": "C[NH+](C)C.[Cl-]", "cid": 11649, "name": "Compound_11649", "mw": 95.57 }, { "smiles": "C(=N)(N)N.C(=N)(N)N.C(=O)(O)O", "cid": 11650, "name": "Compound_11650", "mw": 180.17 }, { "smiles": "C[Bi](C)C", "cid": 11651, "name": "Compound_11651", "mw": 254.08 }, { "smiles": "C=C(Br)Br", "cid": 11652, "name": "Compound_11652", "mw": 185.85 }, { "smiles": "C(Br)(Br)I", "cid": 11653, "name": "Compound_11653", "mw": 299.73 }, { "smiles": "CC(Cl)Br", "cid": 11654, "name": "Compound_11654", "mw": 143.41 }, { "smiles": "C(Cl)(Cl)I", "cid": 11655, "name": "Compound_11655", "mw": 210.83 }, { "smiles": "C[Sb](C)C", "cid": 11656, "name": "Compound_11656", "mw": 166.87 }, { "smiles": "CC1CC1", "cid": 11657, "name": "Compound_11657", "mw": 56.11 }, { "smiles": "CC(C)(Br)Br", "cid": 11658, "name": "Compound_11658", "mw": 201.89 }, { "smiles": "C(Cl)(Cl)(Br)Br", "cid": 11659, "name": "Compound_11659", "mw": 242.72 }, { "smiles": "CC(C)(Cl)Cl", "cid": 11660, "name": "Compound_11660", "mw": 112.99 }, { "smiles": "C[Sn](C)(C)C", "cid": 11661, "name": "Compound_11661", "mw": 178.85 }, { "smiles": "C1=CC=C(C=C1)[Sb](C2=CC=CC=C2)(C3=CC=CC=C3)(Cl)Cl", "cid": 11662, "name": "Compound_11662", "mw": 423.98 }, { "smiles": "CC(C)C(Br)Br", "cid": 11663, "name": "Compound_11663", "mw": 215.92 }, { "smiles": "CC(C)C(Cl)Cl", "cid": 11664, "name": "Compound_11664", "mw": 127.01 }, { "smiles": "CCC(C)(C)I", "cid": 11665, "name": "Compound_11665", "mw": 198.05 }, { "smiles": "C(SCl)(Cl)(Cl)Cl", "cid": 11666, "name": "Compound_11666", "mw": 185.89 }, { "smiles": "CCS(=O)(=O)Cl", "cid": 11667, "name": "Compound_11667", "mw": 128.58 }, { "smiles": "CCS(=O)(=O)O", "cid": 11668, "name": "Compound_11668", "mw": 110.13 }, { "smiles": "CC(=C)C(C)(C)C", "cid": 11669, "name": "Compound_11669", "mw": 98.19 }, { "smiles": "CC(C)C(C)(C)O", "cid": 11670, "name": "Compound_11670", "mw": 102.18 }, { "smiles": "CC(C)(C(=O)O)O", "cid": 11671, "name": "Compound_11671", "mw": 104.1 }, { "smiles": "CC(C)(C)[N+](=O)[O-]", "cid": 11672, "name": "Compound_11672", "mw": 103.12 }, { "smiles": "CC(C)([N+](=O)[O-])Cl", "cid": 11673, "name": "Compound_11673", "mw": 123.54 }, { "smiles": "CC([N+](=O)[O-])(Cl)Cl", "cid": 11674, "name": "Compound_11674", "mw": 143.96 }, { "smiles": "CC(C)(C)C(C)(C)C", "cid": 11675, "name": "Compound_11675", "mw": 114.23 }, { "smiles": "CC(C)(C)C(C)(C)O", "cid": 11676, "name": "Compound_11676", "mw": 116.2 }, { "smiles": "C(C(C(Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl", "cid": 11677, "name": "Compound_11677", "mw": 285.21 }, { "smiles": "C(C(Cl)(Cl)Cl)(C(Cl)(Cl)Cl)(Cl)Cl", "cid": 11678, "name": "Compound_11678", "mw": 319.66 }, { "smiles": "C(C(C(F)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F", "cid": 11679, "name": "Compound_11679", "mw": 288.03 }, { "smiles": "CC1[C@@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)OC)O", "cid": 11680, "name": "Compound_11680", "mw": 550.69 }, { "smiles": "CC1CC(=O)C(C[N+]1(C)C)(C)[N+]2(CCCCC2)C.[I-].[I-]", "cid": 11681, "name": "Compound_11681", "mw": 508.23 }, { "smiles": "CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C", "cid": 11683, "name": "Compound_11683", "mw": 384.52 }, { "smiles": "CCC(C)(C)C(=O)O", "cid": 11684, "name": "Compound_11684", "mw": 116.16 }, { "smiles": "CCC(C)(C(C)C)O", "cid": 11685, "name": "Compound_11685", "mw": 116.2 }, { "smiles": "CC(C)(C(=O)O)C(=O)O", "cid": 11686, "name": "Compound_11686", "mw": 132.11 }, { "smiles": "CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O", "cid": 11687, "name": "Compound_11687", "mw": 346.47 }, { "smiles": "CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", "cid": 11688, "name": "Compound_11688", "mw": 165.06 }, { "smiles": "C1=CC=C2C(=C1)C(=O)OC23C4=C(C(=C(C=C4)O)Br)OC5=C3C=CC(=C5Br)O", "cid": 11689, "name": "Compound_11689", "mw": 490.1 }, { "smiles": "CO[C@@H]1C[C@]23C4=C(CC[NH+]2CC=C3C=C1)COC(=O)C4.[Cl-]", "cid": 11690, "name": "Compound_11690", "mw": 309.79 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)Br", "cid": 11692, "name": "Compound_11692", "mw": 323.23 }, { "smiles": "C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]", "cid": 11693, "name": "Compound_11693", "mw": 398.34 }, { "smiles": "CC1CC(=O)C(C[NH+]1C)(C)[NH+]2CCCCC2.[Cl-].[Cl-]", "cid": 11694, "name": "Compound_11694", "mw": 297.27 }, { "smiles": "CC1CC(=O)C(CN1C)(C)N2CCCCC2", "cid": 11695, "name": "Compound_11695", "mw": 224.35 }, { "smiles": "CCC(CO)(CO)[N+](=O)[O-]", "cid": 11696, "name": "Compound_11696", "mw": 149.15 }, { "smiles": "CCN(CC)P(=O)(OC)OP(=O)(OC)OC", "cid": 11697, "name": "Compound_11697", "mw": 275.18 }, { "smiles": "COP(=O)(N1CCOCC1)OC", "cid": 11698, "name": "Compound_11698", "mw": 195.15 }, { "smiles": "CC(C)(CO)C=O", "cid": 11699, "name": "Compound_11699", "mw": 102.13 }, { "smiles": "CN(C)P(=O)(OC)OP(=O)(OC)OC", "cid": 11700, "name": "Compound_11700", "mw": 247.12 }, { "smiles": "CC(C)(CC(=O)O)C(=O)O", "cid": 11701, "name": "Compound_11701", "mw": 146.14 }, { "smiles": "CCC(CC)(CC)O", "cid": 11702, "name": "Compound_11702", "mw": 116.2 }, { "smiles": "CC[Ge](CC)(CC)CC", "cid": 11703, "name": "Compound_11703", "mw": 188.86 }, { "smiles": "CC[Sn](CC)(CC)CC", "cid": 11704, "name": "Compound_11704", "mw": 234.96 }, { "smiles": "CCOP(=O)(OC1=CC=C(C=C1)[N+](=O)[O-])SCC", "cid": 11705, "name": "Compound_11705", "mw": 291.27 }, { "smiles": "CC[N+](C)(CC)CCCCCCCCCC[N+](C)(CC)CC.[I-].[I-]", "cid": 11706, "name": "Compound_11706", "mw": 568.41 }, { "smiles": "CCCC(C)(CC)O", "cid": 11708, "name": "Compound_11708", "mw": 116.2 }, { "smiles": "CCCS(=O)(=O)CCC", "cid": 11709, "name": "Compound_11709", "mw": 150.24 }, { "smiles": "CCCCC(C)(CC)O", "cid": 11710, "name": "Compound_11710", "mw": 130.23 }, { "smiles": "CC[As](Cl)Cl", "cid": 11711, "name": "Compound_11711", "mw": 174.89 }, { "smiles": "C(=C(Br)Br)Br", "cid": 11712, "name": "Compound_11712", "mw": 264.74 }, { "smiles": "CC(CO)Br", "cid": 11713, "name": "Compound_11713", "mw": 138.99 }, { "smiles": "CC(=C=C)C", "cid": 11714, "name": "Compound_11714", "mw": 68.12 }, { "smiles": "CC(=O)CBr", "cid": 11715, "name": "Compound_11715", "mw": 136.98 }, { "smiles": "CC(C=C)O", "cid": 11716, "name": "Compound_11716", "mw": 72.11 }, { "smiles": "CC(CN)S", "cid": 11717, "name": "Compound_11717", "mw": 91.18 }, { "smiles": "C(C(Cl)Cl)O", "cid": 11718, "name": "Compound_11718", "mw": 114.96 }, { "smiles": "CNC(=O)N", "cid": 11719, "name": "Compound_11719", "mw": 74.08 }, { "smiles": "CC(C)OC", "cid": 11721, "name": "Compound_11721", "mw": 74.12 }, { "smiles": "COC(=O)N", "cid": 11722, "name": "Compound_11722", "mw": 75.07 }, { "smiles": "CCN(C)C", "cid": 11723, "name": "Compound_11723", "mw": 73.14 }, { "smiles": "CO[N+](=O)[O-]", "cid": 11724, "name": "Compound_11724", "mw": 77.04 }, { "smiles": "CC1CCC1", "cid": 11725, "name": "Compound_11725", "mw": 70.14 }, { "smiles": "C(=O)([O-])[O-].[Mn+2]", "cid": 11726, "name": "Compound_11726", "mw": 114.95 }, { "smiles": "C(=O)([O-])[O-].[Pb+2]", "cid": 11727, "name": "Compound_11727", "mw": 267.21 }, { "smiles": "C[NH2+]C.CN(C)C(=S)[S-]", "cid": 11728, "name": "Compound_11728", "mw": 166.31 }, { "smiles": "CC(C(=O)O)Br", "cid": 11729, "name": "Compound_11729", "mw": 152.97 }, { "smiles": "C(=C(F)Br)(F)F", "cid": 11730, "name": "Compound_11730", "mw": 160.92 }, { "smiles": "CC(C)C(C)N", "cid": 11731, "name": "Compound_11731", "mw": 87.17 }, { "smiles": "CC(C)C(C)O", "cid": 11732, "name": "Compound_11732", "mw": 88.15 }, { "smiles": "CC(C(Cl)Cl)Cl", "cid": 11733, "name": "Compound_11733", "mw": 147.43 }, { "smiles": "CC(C(=O)O)Cl", "cid": 11734, "name": "Compound_11734", "mw": 108.52 }, { "smiles": "C=C(C(=O)O)Cl", "cid": 11735, "name": "Compound_11735", "mw": 106.51 }, { "smiles": "C(=C(F)Cl)(F)Cl", "cid": 11736, "name": "Compound_11736", "mw": 132.92 }, { "smiles": "CN(C)C(=O)N", "cid": 11737, "name": "Compound_11737", "mw": 88.11 }, { "smiles": "CC=C(C)C(C)(C)C", "cid": 11738, "name": "Compound_11738", "mw": 112.22 }, { "smiles": "COC(=O)C(Cl)(Cl)Cl", "cid": 11739, "name": "Compound_11739", "mw": 177.41 }, { "smiles": "CC12CC(C3C(C1CC(=C)C2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O", "cid": 11740, "name": "Compound_11740", "mw": 372.46 }, { "smiles": "C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)N)N", "cid": 11741, "name": "Compound_11741", "mw": 248.31 }, { "smiles": "CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)O", "cid": 11742, "name": "Compound_11742", "mw": 212.29 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)N(C)C", "cid": 11743, "name": "Compound_11743", "mw": 199.27 }, { "smiles": "CC(=O)OCC(Br)(Br)Br", "cid": 11744, "name": "Compound_11744", "mw": 324.79 }, { "smiles": "CCOC(=O)C(C)(C)Br", "cid": 11745, "name": "Compound_11745", "mw": 195.06 }, { "smiles": "C(C(C(=O)O)Br)Br", "cid": 11746, "name": "Compound_11746", "mw": 231.87 }, { "smiles": "CCC(=O)C(=O)C", "cid": 11747, "name": "Compound_11747", "mw": 100.12 }, { "smiles": "CC(=O)C(=O)OC", "cid": 11748, "name": "Compound_11748", "mw": 102.09 }, { "smiles": "CCC(C)[N+](=O)[O-]", "cid": 11749, "name": "Compound_11749", "mw": 103.12 }, { "smiles": "CCC([N+](=O)[O-])Cl", "cid": 11750, "name": "Compound_11750", "mw": 123.54 }, { "smiles": "C(C(=O)O)(C(=O)O)Cl", "cid": 11751, "name": "Compound_11751", "mw": 138.51 }, { "smiles": "CC(C)C(C(C)C)O", "cid": 11752, "name": "Compound_11752", "mw": 116.2 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CC(=CC4)C=O)C", "cid": 11753, "name": "Compound_11753", "mw": 302.46 }, { "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C", "cid": 11754, "name": "Compound_11754", "mw": 384.65 }, { "smiles": "CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=CC(=O)CCC35", "cid": 11755, "name": "Compound_11755", "mw": 398.59 }, { "smiles": "CCC(C(=O)O)C(=O)O", "cid": 11756, "name": "Compound_11756", "mw": 132.11 }, { "smiles": "CCC([N+](=O)[O-])[N+](=O)[O-]", "cid": 11757, "name": "Compound_11757", "mw": 134.09 }, { "smiles": "CC(C)N(C(C)C)N=O", "cid": 11758, "name": "Compound_11758", "mw": 130.19 }, { "smiles": "C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])Cl", "cid": 11759, "name": "Compound_11759", "mw": 192.0 }, { "smiles": "C1=CC(=C(C(=C1)O)[N+](=O)[O-])O", "cid": 11760, "name": "Compound_11760", "mw": 155.11 }, { "smiles": "CC1=C(C(=CC=C1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 11761, "name": "Compound_11761", "mw": 182.13 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)O)O", "cid": 11762, "name": "Compound_11762", "mw": 286.33 }, { "smiles": "CC1=C(C(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 11763, "name": "Compound_11763", "mw": 227.13 }, { "smiles": "C1=CC2=C(C(=C1)[N+](=O)[O-])C(=CC=C2)[N+](=O)[O-]", "cid": 11764, "name": "Compound_11764", "mw": 218.17 }, { "smiles": "CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[Cl-]", "cid": 11765, "name": "Compound_11765", "mw": 349.87 }, { "smiles": "C1=CC=C(C=C1)C2=C3C=CC=CC3=CC4=CC=CC=C42", "cid": 11766, "name": "Compound_11766", "mw": 254.33 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC=CC3=C2[N+](=O)[O-]", "cid": 11767, "name": "Compound_11767", "mw": 223.23 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O", "cid": 11768, "name": "Compound_11768", "mw": 256.21 }, { "smiles": "C1CC2=CC=C(C3=CC=CC1=C23)[N+](=O)[O-]", "cid": 11769, "name": "Compound_11769", "mw": 199.21 }, { "smiles": "C1(=C(C(=C(C(=C1F)F)F)F)F)C(=O)O", "cid": 11770, "name": "Compound_11770", "mw": 212.07 }, { "smiles": "CC1=C(C(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-]", "cid": 11771, "name": "Compound_11771", "mw": 255.19 }, { "smiles": "CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]", "cid": 11772, "name": "Compound_11772", "mw": 243.13 }, { "smiles": "C1=CC=C(C=C1)[As](C2=CC=CC=C2)C3=CC=CC=C3", "cid": 11773, "name": "Compound_11773", "mw": 306.24 }, { "smiles": "C1=CC=C(C=C1)[Bi](C2=CC=CC=C2)C3=CC=CC=C3", "cid": 11774, "name": "Compound_11774", "mw": 440.3 }, { "smiles": "C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 11775, "name": "Compound_11775", "mw": 245.33 }, { "smiles": "C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 11776, "name": "Compound_11776", "mw": 262.29 }, { "smiles": "C1=CC=C(C=C1)[Sb](C2=CC=CC=C2)C3=CC=CC=C3", "cid": 11777, "name": "Compound_11777", "mw": 353.08 }, { "smiles": "C1=CC=C(C=C1)N=C(N)N(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 11778, "name": "Compound_11778", "mw": 287.37 }, { "smiles": "C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)NC2=O", "cid": 11779, "name": "Compound_11779", "mw": 192.13 }, { "smiles": "CC1=CC(=O)N(N1C)C2=CC=C(C=C2)Br", "cid": 11780, "name": "Compound_11780", "mw": 267.13 }, { "smiles": "CN1C=CC2=CC=CC=C21", "cid": 11781, "name": "Compound_11781", "mw": 131.18 }, { "smiles": "CC1=C(C(=CC=C1)C(=O)O)C", "cid": 11782, "name": "Compound_11782", "mw": 150.18 }, { "smiles": "CC1=C(C=CC=C1[N+](=O)[O-])N", "cid": 11783, "name": "Compound_11783", "mw": 152.15 }, { "smiles": "C1=CC(=C(C(=C1)Cl)O)[N+](=O)[O-]", "cid": 11784, "name": "Compound_11784", "mw": 173.55 }, { "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)C", "cid": 11785, "name": "Compound_11785", "mw": 490.77 }, { "smiles": "CC(C)CCCC(C)[C@H]1CC[C@@H]2C1(CC[C@H]3C2CC=C4C3(CC[C@@H](C4)OC(=O)C)C)C", "cid": 11786, "name": "Compound_11786", "mw": 428.7 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2Cl)O", "cid": 11787, "name": "Compound_11787", "mw": 178.62 }, { "smiles": "CN1C2=CC=CC=C2C(=O)NC1=O", "cid": 11788, "name": "Compound_11788", "mw": 176.17 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C3=CC=CC4=CC=CC=C43", "cid": 11789, "name": "Compound_11789", "mw": 254.33 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3", "cid": 11790, "name": "Compound_11790", "mw": 272.3 }, { "smiles": "CCC1=C(C(=C(C(=C1CC)CC)CC)CC)CC", "cid": 11791, "name": "Compound_11791", "mw": 246.44 }, { "smiles": "CCC(C1=CC=C(C=C1)[N+](C)(C)C)C(CC)C2=CC=C(C=C2)[N+](C)(C)C.[I-].[I-]", "cid": 11792, "name": "Compound_11792", "mw": 608.39 }, { "smiles": "CCC1=CC(=C(C(=C1CC)CC)CC)CC", "cid": 11794, "name": "Compound_11794", "mw": 218.38 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC3=CC=CC=C32", "cid": 11795, "name": "Compound_11795", "mw": 204.27 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)O", "cid": 11796, "name": "Compound_11796", "mw": 224.21 }, { "smiles": "CC1=CC=CC=C1C2=CC=CC=C2C", "cid": 11797, "name": "Compound_11797", "mw": 182.27 }, { "smiles": "C1=CC2=C(C=C1N)C(=O)C3=C(C2=O)C=CC(=C3)N", "cid": 11798, "name": "Compound_11798", "mw": 238.25 }, { "smiles": "CC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)C", "cid": 11799, "name": "Compound_11799", "mw": 250.29 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2Cl)Cl", "cid": 11800, "name": "Compound_11800", "mw": 247.12 }, { "smiles": "CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)Cl", "cid": 11801, "name": "Compound_11801", "mw": 269.75 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=C2O)[N+](=O)[O-])[N+](=O)[O-]", "cid": 11802, "name": "Compound_11802", "mw": 234.17 }, { "smiles": "C1=CC2=C(C=CC=C2[N+](=O)[O-])C(=C1)[N+](=O)[O-]", "cid": 11803, "name": "Compound_11803", "mw": 218.17 }, { "smiles": "CN1C2=C(C(=O)NC1=O)NC(=O)N2", "cid": 11804, "name": "Compound_11804", "mw": 182.14 }, { "smiles": "C1=CC=C(C=C1)CN2C(=O)N(C(=O)N(C2=O)CC3=CC=CC=C3)CC4=CC=CC=C4", "cid": 11805, "name": "Compound_11805", "mw": 399.45 }, { "smiles": "CC(C)(CO)N.CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Br", "cid": 11806, "name": "Compound_11806", "mw": 348.2 }, { "smiles": "CC(C)(CO)N", "cid": 11807, "name": "Compound_11807", "mw": 89.14 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Br", "cid": 11808, "name": "Compound_11808", "mw": 259.06 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Br.CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2", "cid": 11809, "name": "Compound_11809", "mw": 544.45 }, { "smiles": "CCC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", "cid": 11810, "name": "Compound_11810", "mw": 278.39 }, { "smiles": "C1=CC(=C(C(=C1)O)N)C(=O)C[C@@H](C(=O)O)N", "cid": 11811, "name": "Compound_11811", "mw": 224.22 }, { "smiles": "C1=CC(=C(C(=C1)C(=O)O)O)C(=O)O", "cid": 11812, "name": "Compound_11812", "mw": 182.13 }, { "smiles": "CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]", "cid": 11813, "name": "Compound_11813", "mw": 182.13 }, { "smiles": "C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)[N+](=O)[O-]", "cid": 11814, "name": "Compound_11814", "mw": 202.55 }, { "smiles": "C1C(=O)C2=CC=CC=C2C1=O", "cid": 11815, "name": "Compound_11815", "mw": 146.14 }, { "smiles": "COC(=O)C1=CC=CC=C1C(=O)C2=CC=CC=C2", "cid": 11816, "name": "Compound_11816", "mw": 240.26 }, { "smiles": "COC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 11817, "name": "Compound_11817", "mw": 243.13 }, { "smiles": "C1=CC=C2C(=C1)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-]", "cid": 11818, "name": "Compound_11818", "mw": 218.17 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)Cl", "cid": 11819, "name": "Compound_11819", "mw": 178.62 }, { "smiles": "CN1C(=O)C=CC2=CC=CC=C21", "cid": 11820, "name": "Compound_11820", "mw": 159.19 }, { "smiles": "C[N+]1(CCC2=CC(=C(C=C2C1COC3=CC=C(C=C3)OCC4C5=CC(=C(C=C5CC[N+]4(C)C)OC)OC)OC)OC)C.[I-].[I-]", "cid": 11821, "name": "Compound_11821", "mw": 832.56 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2[N+](=O)[O-])N", "cid": 11823, "name": "Compound_11823", "mw": 188.19 }, { "smiles": "C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N", "cid": 11824, "name": "Compound_11824", "mw": 291.27 }, { "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 11825, "name": "Compound_11825", "mw": 244.21 }, { "smiles": "C1=CC=C(C=C1)C(=CC(=O)O)C2=CC=CC=C2", "cid": 11826, "name": "Compound_11826", "mw": 224.26 }, { "smiles": "C1=CC=C(C=C1)C2=C(C=CC(=C2)Cl)O", "cid": 11827, "name": "Compound_11827", "mw": 204.66 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2NO", "cid": 11828, "name": "Compound_11828", "mw": 159.19 }, { "smiles": "C1=CC2=C(C=CC=N2)C(=C1)[N+](=O)[O-]", "cid": 11829, "name": "Compound_11829", "mw": 174.16 }, { "smiles": "C1=CC2=C(C(=C1)[N+](=O)[O-])N=CC=C2", "cid": 11830, "name": "Compound_11830", "mw": 174.16 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-]", "cid": 11831, "name": "Compound_11831", "mw": 211.22 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC3=CC=CC=C32", "cid": 11832, "name": "Compound_11832", "mw": 275.36 }, { "smiles": "CC1=CC(=O)OC2=CC=CC=C12", "cid": 11833, "name": "Compound_11833", "mw": 160.17 }, { "smiles": "CC(CN(C)C)COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3", "cid": 11834, "name": "Compound_11834", "mw": 337.42 }, { "smiles": "CN(C)CCCNC(=O)COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3", "cid": 11835, "name": "Compound_11835", "mw": 380.44 }, { "smiles": "CC(C(C1=C(C=C(C=C1)O)O)O)[NH3+].[Cl-]", "cid": 11836, "name": "Compound_11836", "mw": 219.67 }, { "smiles": "CC(C(C1=C(C=C(C=C1)O)O)O)N", "cid": 11837, "name": "Compound_11837", "mw": 183.21 }, { "smiles": "CC(C)OC(=O)C1=CC=CC=C1O", "cid": 11838, "name": "Compound_11838", "mw": 180.2 }, { "smiles": "COC1=C(C=C(C=C1Br)Br)Br", "cid": 11839, "name": "Compound_11839", "mw": 344.83 }, { "smiles": "CC1=CC2=C(C=C1)NC(=O)C2=O", "cid": 11840, "name": "Compound_11840", "mw": 161.16 }, { "smiles": "CC(=O)OC1=CNC2=CC=CC=C21", "cid": 11841, "name": "Compound_11841", "mw": 175.19 }, { "smiles": "C1=CC(=C(C(=C1)Br)Br)Br", "cid": 11842, "name": "Compound_11842", "mw": 314.8 }, { "smiles": "CC1=C(C=CC=C1O)O", "cid": 11843, "name": "Compound_11843", "mw": 124.14 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)N", "cid": 11844, "name": "Compound_11844", "mw": 162.02 }, { "smiles": "C1=CC(=C(C(=C1)I)I)I", "cid": 11845, "name": "Compound_11845", "mw": 455.8 }, { "smiles": "C1=CC(=C(C(=C1)Cl)N)Cl", "cid": 11846, "name": "Compound_11846", "mw": 162.02 }, { "smiles": "C1=CC(=C(C(=C1)Br)O)Br", "cid": 11847, "name": "Compound_11847", "mw": 251.9 }, { "smiles": "CC(C(C)C(=O)O)C(=O)O", "cid": 11848, "name": "Compound_11848", "mw": 146.14 }, { "smiles": "CC1=CC(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C", "cid": 11849, "name": "Compound_11849", "mw": 210.19 }, { "smiles": "C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O", "cid": 11850, "name": "Compound_11850", "mw": 182.17 }, { "smiles": "COC(=O)[C@@H]([C@H](C(=O)OC)O)O", "cid": 11851, "name": "Compound_11851", "mw": 178.14 }, { "smiles": "C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)O", "cid": 11852, "name": "Compound_11852", "mw": 488.59 }, { "smiles": "C1(=C(C(=C(C(=C1I)I)I)I)I)I", "cid": 11853, "name": "Compound_11853", "mw": 833.49 }, { "smiles": "C1=C(C(=C(C(=C1Br)Br)Br)Br)Br", "cid": 11854, "name": "Compound_11854", "mw": 472.59 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", "cid": 11855, "name": "Compound_11855", "mw": 250.34 }, { "smiles": "C1=C(C(=C(C(=C1I)I)I)I)I", "cid": 11856, "name": "Compound_11856", "mw": 707.59 }, { "smiles": "CCOC(=O)C(C)C(=O)OCC", "cid": 11857, "name": "Compound_11857", "mw": 174.2 }, { "smiles": "CCOC(=O)C(C(=O)C)Cl", "cid": 11858, "name": "Compound_11858", "mw": 164.59 }, { "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)O", "cid": 11859, "name": "Compound_11859", "mw": 197.45 }, { "smiles": "C1=C(C=C(C(=C1Cl)N)Cl)N", "cid": 11860, "name": "Compound_11860", "mw": 177.03 }, { "smiles": "CC1=CC(=CC(=C1O)Br)Br", "cid": 11861, "name": "Compound_11861", "mw": 265.93 }, { "smiles": "C1=C(C=C(C(=C1I)O)I)I", "cid": 11862, "name": "Compound_11862", "mw": 471.8 }, { "smiles": "CCC(CC)C(C)C", "cid": 11863, "name": "Compound_11863", "mw": 114.23 }, { "smiles": "CCC(CO)[N+](=O)[O-]", "cid": 11864, "name": "Compound_11864", "mw": 119.12 }, { "smiles": "C1=COC(=C1)[N+](=O)[O-]", "cid": 11865, "name": "Compound_11865", "mw": 113.07 }, { "smiles": "C1=CSC(=C1)[N+](=O)[O-]", "cid": 11866, "name": "Compound_11866", "mw": 129.14 }, { "smiles": "C1=CC=C(C(=C1)O)S(=O)(=O)O", "cid": 11867, "name": "Compound_11867", "mw": 174.18 }, { "smiles": "CC1=CC(=C(C=C1)C)S(=O)(=O)O", "cid": 11868, "name": "Compound_11868", "mw": 186.23 }, { "smiles": "CC1=CC=CC=C1N(C)C", "cid": 11869, "name": "Compound_11869", "mw": 135.21 }, { "smiles": "CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O", "cid": 11870, "name": "Compound_11870", "mw": 640.1 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])O)Cl)Cl", "cid": 11871, "name": "Compound_11871", "mw": 208.0 }, { "smiles": "CC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]", "cid": 11872, "name": "Compound_11872", "mw": 198.13 }, { "smiles": "C1=C(C=C(C(=C1C(=O)O)O)[N+](=O)[O-])[N+](=O)[O-]", "cid": 11873, "name": "Compound_11873", "mw": 228.12 }, { "smiles": "C1=CC(=C(C(=C1C(=O)O)O)O)O", "cid": 11874, "name": "Compound_11874", "mw": 170.12 }, { "smiles": "C1=CC=C(C(=C1)C(=O)Cl)[N+](=O)[O-]", "cid": 11875, "name": "Compound_11875", "mw": 185.57 }, { "smiles": "C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-]", "cid": 11876, "name": "Compound_11876", "mw": 166.14 }, { "smiles": "CN(C)C1=CC=CC=C1[N+](=O)[O-]", "cid": 11877, "name": "Compound_11877", "mw": 166.18 }, { "smiles": "CC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 11878, "name": "Compound_11878", "mw": 227.13 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)[N+](=O)[O-]", "cid": 11879, "name": "Compound_11879", "mw": 212.12 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O", "cid": 11880, "name": "Compound_11880", "mw": 212.12 }, { "smiles": "C1=CC(=C(C=C1O)C(=O)O)C(=O)O", "cid": 11881, "name": "Compound_11881", "mw": 182.13 }, { "smiles": "C1=CC(=C(C=C1O)C(=O)O)[N+](=O)[O-]", "cid": 11882, "name": "Compound_11882", "mw": 183.12 }, { "smiles": "CC1=CC(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 11883, "name": "Compound_11883", "mw": 182.13 }, { "smiles": "CC1=CC=CC2=CC3=CC=CC=C3C=C12", "cid": 11884, "name": "Compound_11884", "mw": 192.26 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC=C3N", "cid": 11885, "name": "Compound_11885", "mw": 193.25 }, { "smiles": "CC1=CC=CC2=CC3=CC=CC=C3N=C12", "cid": 11886, "name": "Compound_11886", "mw": 193.25 }, { "smiles": "CCOC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 11887, "name": "Compound_11887", "mw": 212.16 }, { "smiles": "C1=CC=C(C(=C1)CC#N)[N+](=O)[O-]", "cid": 11888, "name": "Compound_11888", "mw": 162.15 }, { "smiles": "CCOC1=CC=CC=C1[N+](=O)[O-]", "cid": 11889, "name": "Compound_11889", "mw": 167.16 }, { "smiles": "CC(=O)OC1=CC=CC=C1[N+](=O)[O-]", "cid": 11890, "name": "Compound_11890", "mw": 181.15 }, { "smiles": "C1=CC(=C(C=C1Br)C(=O)O)Br", "cid": 11891, "name": "Compound_11891", "mw": 279.91 }, { "smiles": "CC1=CC(=C(C=C1)C)C(=O)O", "cid": 11892, "name": "Compound_11892", "mw": 150.18 }, { "smiles": "COC(=O)C1=CC=CC=C1Br", "cid": 11894, "name": "Compound_11894", "mw": 215.05 }, { "smiles": "COC(=O)C1=CC=CC=C1Cl", "cid": 11895, "name": "Compound_11895", "mw": 170.59 }, { "smiles": "C1=CC(=C(C=C1Br)Br)C(=O)O", "cid": 11896, "name": "Compound_11896", "mw": 279.91 }, { "smiles": "CC1=CC(=C(C=C1)C(=O)O)C", "cid": 11897, "name": "Compound_11897", "mw": 150.18 }, { "smiles": "CC1=C(C=CC(=C1)N)[N+](=O)[O-]", "cid": 11898, "name": "Compound_11898", "mw": 152.15 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)[N+](=O)[O-]", "cid": 11899, "name": "Compound_11899", "mw": 192.0 }, { "smiles": "C1=CC(=C(C=C1Cl)O)[N+](=O)[O-]", "cid": 11900, "name": "Compound_11900", "mw": 173.55 }, { "smiles": "COC(=O)C1=CC=CO1", "cid": 11902, "name": "Compound_11902", "mw": 126.11 }, { "smiles": "CCC1=CC=CC=C1C", "cid": 11903, "name": "Compound_11903", "mw": 120.19 }, { "smiles": "CC1=CC=CC=C1C=C", "cid": 11904, "name": "Compound_11904", "mw": 118.18 }, { "smiles": "C1=CC=C(C(=C1)CBr)Cl", "cid": 11905, "name": "Compound_11905", "mw": 205.48 }, { "smiles": "C1=CC=C(C(=C1)CCl)Cl", "cid": 11906, "name": "Compound_11906", "mw": 161.03 }, { "smiles": "C1=CC=C(C(=C1)C#N)O", "cid": 11907, "name": "Compound_11907", "mw": 119.12 }, { "smiles": "CC1=CC=CC=C1NO", "cid": 11908, "name": "Compound_11908", "mw": 123.15 }, { "smiles": "CC1=CC=CC=C1N=O", "cid": 11909, "name": "Compound_11909", "mw": 121.14 }, { "smiles": "CC1=C2C(=CC=C1)C=CC=N2", "cid": 11910, "name": "Compound_11910", "mw": 143.19 }, { "smiles": "C1=CC(=C2C=CC=NC2=C1)N", "cid": 11911, "name": "Compound_11911", "mw": 144.18 }, { "smiles": "CN(C)CCCOC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3", "cid": 11912, "name": "Compound_11912", "mw": 323.39 }, { "smiles": "CC1=C2C=CC=CC2=NC3=CC=CC=C13", "cid": 11913, "name": "Compound_11913", "mw": 193.25 }, { "smiles": "C1=CC=C(C=C1)[C@H](C(=O)O)O", "cid": 11914, "name": "Compound_11914", "mw": 152.15 }, { "smiles": "C1=CC=C(C=C1)C(=O)C(=O)O", "cid": 11915, "name": "Compound_11915", "mw": 150.13 }, { "smiles": "CN(C)C(=O)C1=CC=CC=C1", "cid": 11916, "name": "Compound_11916", "mw": 149.19 }, { "smiles": "CN(C1=CC=CC=C1)C(=O)N(C)C2=CC=CC=C2", "cid": 11917, "name": "Compound_11917", "mw": 240.31 }, { "smiles": "CC(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 11918, "name": "Compound_11918", "mw": 182.27 }, { "smiles": "C1=CC=C(C(=C1)CCl)CCl", "cid": 11919, "name": "Compound_11919", "mw": 175.06 }, { "smiles": "C1=CC=C(C(=C1)CO)C(=O)O", "cid": 11920, "name": "Compound_11920", "mw": 152.15 }, { "smiles": "C1=CC=C(C(=C1)CCl)[N+](=O)[O-]", "cid": 11921, "name": "Compound_11921", "mw": 171.58 }, { "smiles": "C1=CC=C(C(=C1)C#N)[N+](=O)[O-]", "cid": 11922, "name": "Compound_11922", "mw": 148.12 }, { "smiles": "C1=CC=C(C(=C1)CO)[N+](=O)[O-]", "cid": 11923, "name": "Compound_11923", "mw": 153.14 }, { "smiles": "C1=CC=C(C=C1)CC2=CC=CC=C2C(=O)O", "cid": 11924, "name": "Compound_11924", "mw": 212.25 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)[NH3+].[Cl-]", "cid": 11925, "name": "Compound_11925", "mw": 179.65 }, { "smiles": "CC1=CC2=CC=CC=C2N=C1", "cid": 11926, "name": "Compound_11926", "mw": 143.19 }, { "smiles": "CC1=CC2=C(C=CC=N2)C=C1", "cid": 11927, "name": "Compound_11927", "mw": 143.19 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=N2)Cl", "cid": 11928, "name": "Compound_11928", "mw": 163.61 }, { "smiles": "CCN(C1=CC=CC=C1)N=O", "cid": 11929, "name": "Compound_11929", "mw": 150.18 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=CC(=C2)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 11930, "name": "Compound_11930", "mw": 306.41 }, { "smiles": "CC1=CC(=CC=C1)C2=CC=CC(=C2)C", "cid": 11931, "name": "Compound_11931", "mw": 182.27 }, { "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)[NH3+])C)[NH3+].[Cl-].[Cl-]", "cid": 11932, "name": "Compound_11932", "mw": 285.22 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N.Cl.Cl", "cid": 11933, "name": "Compound_11933", "mw": 326.05 }, { "smiles": "C1=CC=C(C=C1)C2=CC3=CC=CC=C3C=C2", "cid": 11934, "name": "Compound_11934", "mw": 204.27 }, { "smiles": "C1=CC=C(C=C1)CN(C2=CC=CC=C2)N=O", "cid": 11935, "name": "Compound_11935", "mw": 212.25 }, { "smiles": "CC1=CC2=CC3=CC=CC=C3C=C2C=C1", "cid": 11936, "name": "Compound_11936", "mw": 192.26 }, { "smiles": "C1=CC=C2C=C3C=C(C=CC3=CC2=C1)N", "cid": 11937, "name": "Compound_11937", "mw": 193.25 }, { "smiles": "CC1=CC2=CC3=CC=CC=C3N=C2C=C1", "cid": 11938, "name": "Compound_11938", "mw": 193.25 }, { "smiles": "CC1=CC2=CC3=C(C=C(C=C3)C)C=C2C=C1", "cid": 11939, "name": "Compound_11939", "mw": 206.29 }, { "smiles": "C1C2=CC=CC=C2CC3=CC=CC=C31", "cid": 11940, "name": "Compound_11940", "mw": 180.25 }, { "smiles": "CC1=CC=C(C=C1)C2=CC=C(C=C2)C", "cid": 11941, "name": "Compound_11941", "mw": 182.27 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C", "cid": 11942, "name": "Compound_11942", "mw": 268.32 }, { "smiles": "COC1=CC=C(C=C1)C2=CC=CC=C2", "cid": 11943, "name": "Compound_11943", "mw": 184.24 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)C#N", "cid": 11944, "name": "Compound_11944", "mw": 153.18 }, { "smiles": "C1=CC2=C(C=CC(=C2)[N+](=O)[O-])N=C1", "cid": 11945, "name": "Compound_11945", "mw": 174.16 }, { "smiles": "C1=CC2=C(C=C(C=C2)[N+](=O)[O-])N=C1", "cid": 11946, "name": "Compound_11946", "mw": 174.16 }, { "smiles": "COC1=CC=CC=C1N=NC2=CC=CC=C2OC", "cid": 11947, "name": "Compound_11947", "mw": 242.28 }, { "smiles": "C1=CC=C(C=C1)CC2=CC3=CC=CC=C3C=C2", "cid": 11948, "name": "Compound_11948", "mw": 218.3 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC3=CC=CC=C3C=C2", "cid": 11949, "name": "Compound_11949", "mw": 275.35 }, { "smiles": "CCOC1=CC=CC=C1C=O", "cid": 11950, "name": "Compound_11950", "mw": 150.18 }, { "smiles": "C1=CC(=CC2=C1C=CC(=C2)N)N", "cid": 11951, "name": "Compound_11951", "mw": 158.2 }, { "smiles": "C1=CC=C(C=C1)C(=O)CN", "cid": 11952, "name": "Compound_11952", "mw": 135.17 }, { "smiles": "C1=CC=C(C=C1)C(=O)C#N", "cid": 11953, "name": "Compound_11953", "mw": 131.13 }, { "smiles": "CNC(=O)C1=CC=CC=C1", "cid": 11954, "name": "Compound_11954", "mw": 135.17 }, { "smiles": "C1=CC=C(C=C1)C(=O)NN", "cid": 11955, "name": "Compound_11955", "mw": 136.15 }, { "smiles": "CCN(C)C1=CC=CC=C1", "cid": 11956, "name": "Compound_11956", "mw": 135.21 }, { "smiles": "CN(C1=CC=CC=C1)N=O", "cid": 11957, "name": "Compound_11957", "mw": 136.15 }, { "smiles": "CC1=CC(=O)C(=CC1=O)OC", "cid": 11958, "name": "Compound_11958", "mw": 152.15 }, { "smiles": "CCNC(=O)C1=CC=CC=C1", "cid": 11959, "name": "Compound_11959", "mw": 149.19 }, { "smiles": "C1=CC(=CC=C1N=[N+](C2=CC=C(C=C2)Cl)[O-])Cl", "cid": 11960, "name": "Compound_11960", "mw": 267.12 }, { "smiles": "CCC(=O)OC(=O)C1=CC=CC=C1", "cid": 11961, "name": "Compound_11961", "mw": 178.19 }, { "smiles": "CC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2", "cid": 11962, "name": "Compound_11962", "mw": 212.25 }, { "smiles": "CCCCC[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 11963, "name": "Compound_11963", "mw": 286.8 }, { "smiles": "CCCCCNCCOC(=O)C1=CC=C(C=C1)N", "cid": 11964, "name": "Compound_11964", "mw": 250.34 }, { "smiles": "C1=CC=C(C=C1)C(=O)OCCF", "cid": 11965, "name": "Compound_11965", "mw": 168.17 }, { "smiles": "CC(C)(C)OOC(=O)C1=CC=CC=C1", "cid": 11966, "name": "Compound_11966", "mw": 194.23 }, { "smiles": "C1=CC=C(C=C1)C(=O)OCCCF", "cid": 11967, "name": "Compound_11967", "mw": 182.19 }, { "smiles": "C1=CC=C(C(=C1)C=CC(=O)O)O", "cid": 11968, "name": "Compound_11968", "mw": 164.16 }, { "smiles": "C1=CC=C(C(=C1)OCC(=O)O)Cl", "cid": 11969, "name": "Compound_11969", "mw": 186.59 }, { "smiles": "C1=CC=C(C(=C1)CC(=O)O)O", "cid": 11970, "name": "Compound_11970", "mw": 152.15 }, { "smiles": "CC(=O)NC1=CC=CC=C1O", "cid": 11972, "name": "Compound_11972", "mw": 151.16 }, { "smiles": "C1=CC(=C(C=C1C(=N)N)Br)OCCCOC2=C(C=C(C=C2)C(=N)N)Br.C(CS(=O)(=O)O)O", "cid": 11973, "name": "Compound_11973", "mw": 596.3 }, { "smiles": "C1=CC(=C(C=C1C(=N)N)Br)OCCCOC2=C(C=C(C=C2)C(=N)N)Br", "cid": 11974, "name": "Compound_11974", "mw": 470.17 }, { "smiles": "COC1=C(C=C(C=C1)N)N.Cl.Cl", "cid": 11975, "name": "Compound_11975", "mw": 211.09 }, { "smiles": "COC1=C(C=C(C=C1)N)N", "cid": 11976, "name": "Compound_11976", "mw": 138.17 }, { "smiles": "CCN(C(=O)OCC)N=O", "cid": 11977, "name": "Compound_11977", "mw": 146.15 }, { "smiles": "CC1=CC2=C(C=C1)NC=C2", "cid": 11978, "name": "Compound_11978", "mw": 131.18 }, { "smiles": "CC1=CC2=C(C=C1)N=CN2", "cid": 11979, "name": "Compound_11979", "mw": 132.17 }, { "smiles": "CCOC(=O)C1=CC=CO1", "cid": 11980, "name": "Compound_11980", "mw": 140.14 }, { "smiles": "CC1=C(C=CC(=C1)O)N=O", "cid": 11981, "name": "Compound_11981", "mw": 137.14 }, { "smiles": "CCCOC(=O)C1=CC=CO1", "cid": 11982, "name": "Compound_11982", "mw": 154.16 }, { "smiles": "C1C(=O)CC2=CC=CC=C21", "cid": 11983, "name": "Compound_11983", "mw": 132.16 }, { "smiles": "CC1=NC2=CC=CC=C2N1", "cid": 11984, "name": "Compound_11984", "mw": 132.17 }, { "smiles": "C1=CC=C2C(=C1)NC(=O)N2", "cid": 11985, "name": "Compound_11985", "mw": 134.14 }, { "smiles": "C1=CC=C2C(=C1)N=C(O2)Cl", "cid": 11986, "name": "Compound_11986", "mw": 153.57 }, { "smiles": "C1=CC=C2C(=C1)N=C(S2)Cl", "cid": 11987, "name": "Compound_11987", "mw": 169.64 }, { "smiles": "C1=CC=C2C(=C1)N=C(S2)NN", "cid": 11988, "name": "Compound_11988", "mw": 165.22 }, { "smiles": "CSC1=NC2=CC=CC=C2S1", "cid": 11989, "name": "Compound_11989", "mw": 181.28 }, { "smiles": "C1=CC=C(C(=C1)N)N.Cl.Cl", "cid": 11990, "name": "Compound_11990", "mw": 181.07 }, { "smiles": "CCC(C)C(CC)O", "cid": 11991, "name": "Compound_11991", "mw": 116.2 }, { "smiles": "C1=CC=C(C(=C1)N)Br", "cid": 11992, "name": "Compound_11992", "mw": 172.02 }, { "smiles": "C1=CC=C(C(=C1)Cl)I", "cid": 11993, "name": "Compound_11993", "mw": 238.45 }, { "smiles": "C1=CC=C(C(=C1)I)I", "cid": 11994, "name": "Compound_11994", "mw": 329.91 }, { "smiles": "C1=CC=C(C(=C1)N)I", "cid": 11995, "name": "Compound_11995", "mw": 219.02 }, { "smiles": "CC1=C(C=CC(=C1)N)N.Cl.Cl", "cid": 11996, "name": "Compound_11996", "mw": 195.09 }, { "smiles": "C1=CC(=C(C=C1N)Cl)N.Cl.Cl", "cid": 11997, "name": "Compound_11997", "mw": 215.51 }, { "smiles": "C1=CC(=C(C=C1N)Cl)N", "cid": 11998, "name": "Compound_11998", "mw": 142.59 }, { "smiles": "C1=CC(=C(C=C1Cl)[NH3+])S.[Cl-]", "cid": 11999, "name": "Compound_11999", "mw": 196.1 }, { "smiles": "C1=CC(=C(C=C1Cl)N)S", "cid": 12000, "name": "Compound_12000", "mw": 159.64 }, { "smiles": "CCOC(=O)N(C)N=O", "cid": 12001, "name": "Compound_12001", "mw": 132.12 }, { "smiles": "C1=CC(=C(C=C1Br)Br)Br", "cid": 12002, "name": "Compound_12002", "mw": 314.8 }, { "smiles": "C1=CC(=C(C=C1O)Br)Br", "cid": 12003, "name": "Compound_12003", "mw": 251.9 }, { "smiles": "C1=CC(=C(C=C1Br)Br)N", "cid": 12004, "name": "Compound_12004", "mw": 250.92 }, { "smiles": "C1=CC(=C(C=C1Br)Br)O", "cid": 12005, "name": "Compound_12005", "mw": 251.9 }, { "smiles": "CC1=C(C=CC(=C1)Br)Br", "cid": 12006, "name": "Compound_12006", "mw": 249.93 }, { "smiles": "CC1=CC(=C(C=C1)N)Cl", "cid": 12007, "name": "Compound_12007", "mw": 141.6 }, { "smiles": "CC1=CC(=C(C=C1)Cl)O", "cid": 12008, "name": "Compound_12008", "mw": 142.59 }, { "smiles": "CN1C=CC(=O)NC1=O", "cid": 12009, "name": "Compound_12009", "mw": 126.11 }, { "smiles": "CCOC(=S)C(=S)OCC", "cid": 12010, "name": "Compound_12010", "mw": 178.28 }, { "smiles": "C1=C(C(=O)C=C(C1=O)Cl)Cl", "cid": 12011, "name": "Compound_12011", "mw": 176.99 }, { "smiles": "CC1=CC(=O)OC1=O", "cid": 12012, "name": "Compound_12012", "mw": 112.08 }, { "smiles": "CCCCC(C(=O)O)Br", "cid": 12013, "name": "Compound_12013", "mw": 195.06 }, { "smiles": "CCC(=CC)C", "cid": 12014, "name": "Compound_12014", "mw": 84.16 }, { "smiles": "CCC(C)CCl", "cid": 12015, "name": "Compound_12015", "mw": 106.6 }, { "smiles": "CCC(CC)Cl", "cid": 12016, "name": "Compound_12016", "mw": 106.6 }, { "smiles": "CCC(CCl)Cl", "cid": 12017, "name": "Compound_12017", "mw": 127.01 }, { "smiles": "C(C(CCl)Cl)O", "cid": 12018, "name": "Compound_12018", "mw": 128.99 }, { "smiles": "CCC(CC)N", "cid": 12019, "name": "Compound_12019", "mw": 87.17 }, { "smiles": "CCC(C=C)O", "cid": 12020, "name": "Compound_12020", "mw": 86.13 }, { "smiles": "COC(=O)OC", "cid": 12021, "name": "Compound_12021", "mw": 90.08 }, { "smiles": "CCN(C)CC", "cid": 12022, "name": "Compound_12022", "mw": 87.17 }, { "smiles": "CC1=CNC=C1", "cid": 12023, "name": "Compound_12023", "mw": 81.12 }, { "smiles": "CC1=CSC=C1", "cid": 12024, "name": "Compound_12024", "mw": 98.17 }, { "smiles": "C1CC(=O)NC1", "cid": 12025, "name": "Compound_12025", "mw": 85.11 }, { "smiles": "CC(C(C)(C)C)OP(=O)(C)O", "cid": 12026, "name": "Compound_12026", "mw": 180.18 }, { "smiles": "CCCC(C(=O)O)C(=O)O", "cid": 12027, "name": "Compound_12027", "mw": 146.14 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1C)C)C", "cid": 12028, "name": "Compound_12028", "mw": 248.37 }, { "smiles": "CC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C", "cid": 12029, "name": "Compound_12029", "mw": 196.16 }, { "smiles": "CC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O", "cid": 12030, "name": "Compound_12030", "mw": 198.13 }, { "smiles": "C1=CC=C(C=C1)CC(C(=O)O)C(=O)O", "cid": 12031, "name": "Compound_12031", "mw": 194.19 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)N", "cid": 12032, "name": "Compound_12032", "mw": 182.13 }, { "smiles": "C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])O", "cid": 12033, "name": "Compound_12033", "mw": 183.12 }, { "smiles": "CCCCCC(C(=O)O)C(=O)O", "cid": 12034, "name": "Compound_12034", "mw": 174.2 }, { "smiles": "CC(=O)N[C@@H](CS)C(=O)O", "cid": 12035, "name": "Compound_12035", "mw": 163.2 }, { "smiles": "CCOC(=O)SC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)CCO.Cl", "cid": 12036, "name": "Compound_12036", "mw": 390.89 }, { "smiles": "CCOC(=O)SC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)CCO", "cid": 12037, "name": "Compound_12037", "mw": 354.43 }, { "smiles": "CCOC(=O)C1=CC(=C(C=C1)O)OC", "cid": 12038, "name": "Compound_12038", "mw": 196.2 }, { "smiles": "C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O", "cid": 12039, "name": "Compound_12039", "mw": 226.18 }, { "smiles": "CCCC(C(C)C)O", "cid": 12040, "name": "Compound_12040", "mw": 116.2 }, { "smiles": "CCOC(=O)C(=O)C", "cid": 12041, "name": "Compound_12041", "mw": 116.12 }, { "smiles": "CCSC(=S)N(C)C", "cid": 12042, "name": "Compound_12042", "mw": 149.28 }, { "smiles": "C(=C(C(=O)O)Cl)C(=O)O", "cid": 12043, "name": "Compound_12043", "mw": 150.52 }, { "smiles": "CC(C)C(=O)OC(C)C", "cid": 12044, "name": "Compound_12044", "mw": 130.19 }, { "smiles": "CC(=CC(=O)OC)C(=O)OC", "cid": 12045, "name": "Compound_12045", "mw": 158.15 }, { "smiles": "CC(CCC(=O)O)C(=O)O", "cid": 12046, "name": "Compound_12046", "mw": 146.14 }, { "smiles": "C(CCN)CC(C(=O)O)N.Cl", "cid": 12047, "name": "Compound_12047", "mw": 182.65 }, { "smiles": "CCC(CC)CC", "cid": 12048, "name": "Compound_12048", "mw": 100.2 }, { "smiles": "CCC(CC)CN", "cid": 12049, "name": "Compound_12049", "mw": 101.19 }, { "smiles": "CCN(CC)C#N", "cid": 12050, "name": "Compound_12050", "mw": 98.15 }, { "smiles": "CCN(CC)C=O", "cid": 12051, "name": "Compound_12051", "mw": 101.15 }, { "smiles": "CC[SiH](CC)CC", "cid": 12052, "name": "Compound_12052", "mw": 116.28 }, { "smiles": "CC(C)(C1=CC=CC=C1)O", "cid": 12053, "name": "Compound_12053", "mw": 136.19 }, { "smiles": "C1=CC(=CC=C1C(=O)O)P(=O)(O)O", "cid": 12054, "name": "Compound_12054", "mw": 202.1 }, { "smiles": "C1=CC(=CC=C1NCC(=O)N)[As](=O)(O)O", "cid": 12055, "name": "Compound_12055", "mw": 274.11 }, { "smiles": "C1=CC=C(C=C1)C(=O)Br", "cid": 12056, "name": "Compound_12056", "mw": 185.02 }, { "smiles": "C1=CC=C(C=C1)S(=O)O", "cid": 12057, "name": "Compound_12057", "mw": 142.18 }, { "smiles": "CC(=O)N1CCCCC1", "cid": 12058, "name": "Compound_12058", "mw": 127.19 }, { "smiles": "CC(C)C1=CC(=CC=C1)O", "cid": 12059, "name": "Compound_12059", "mw": 136.19 }, { "smiles": "C1=CC(=CC(=C1)I)C(=O)O", "cid": 12060, "name": "Compound_12060", "mw": 248.02 }, { "smiles": "C1=C(C=C(C=C1[NH3+])[NH3+])C(=O)O.[Cl-].[Cl-]", "cid": 12061, "name": "Compound_12061", "mw": 225.08 }, { "smiles": "C1=C(C=C(C=C1N)N)C(=O)O", "cid": 12062, "name": "Compound_12062", "mw": 152.15 }, { "smiles": "C1=C(C=C(C=C1Br)Br)C(=O)O", "cid": 12063, "name": "Compound_12063", "mw": 279.92 }, { "smiles": "C1=C(C=C(C=C1Cl)Cl)[N+](=O)[O-]", "cid": 12064, "name": "Compound_12064", "mw": 192.0 }, { "smiles": "C1=C(C=C(C(=C1I)O)I)C(=O)O", "cid": 12065, "name": "Compound_12065", "mw": 389.91 }, { "smiles": "C1=C(C=C(C(=C1Cl)O)Cl)[N+](=O)[O-]", "cid": 12066, "name": "Compound_12066", "mw": 208.0 }, { "smiles": "CC1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 12067, "name": "Compound_12067", "mw": 182.13 }, { "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N", "cid": 12068, "name": "Compound_12068", "mw": 183.12 }, { "smiles": "C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O", "cid": 12069, "name": "Compound_12069", "mw": 211.13 }, { "smiles": "COC(=O)C1=CC(=CC=C1)Br", "cid": 12070, "name": "Compound_12070", "mw": 215.05 }, { "smiles": "CCOC(=O)C1=CC(=C(C=C1)F)I", "cid": 12071, "name": "Compound_12071", "mw": 294.06 }, { "smiles": "CC1CCC(CC1O)C(=C)C", "cid": 12072, "name": "Compound_12072", "mw": 154.25 }, { "smiles": "CC1=C(C=C(C=C1)C(=O)O)C", "cid": 12073, "name": "Compound_12073", "mw": 150.18 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])Cl)O", "cid": 12074, "name": "Compound_12074", "mw": 173.56 }, { "smiles": "CC1=C(C=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 12075, "name": "Compound_12075", "mw": 182.13 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O", "cid": 12076, "name": "Compound_12076", "mw": 182.13 }, { "smiles": "C1=CC(=CC(=C1)C(=O)O)C=O", "cid": 12077, "name": "Compound_12077", "mw": 150.13 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])CCl", "cid": 12078, "name": "Compound_12078", "mw": 171.58 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C#N", "cid": 12079, "name": "Compound_12079", "mw": 148.12 }, { "smiles": "CCOC(C(Cl)Cl)OCC", "cid": 12080, "name": "Compound_12080", "mw": 187.07 }, { "smiles": "COC(=O)C1=CC=C(C=C1)Br", "cid": 12081, "name": "Compound_12081", "mw": 215.05 }, { "smiles": "COC(=O)C1=CC=C(C=C1)N", "cid": 12082, "name": "Compound_12082", "mw": 151.16 }, { "smiles": "COC(=O)C1=CC=C(C=C1)[N+](=O)[O-]", "cid": 12083, "name": "Compound_12083", "mw": 181.15 }, { "smiles": "C1=CC(=CC=C1C(=O)N)Cl", "cid": 12084, "name": "Compound_12084", "mw": 155.58 }, { "smiles": "C1=CC(=CC=C1C(=O)O)I", "cid": 12085, "name": "Compound_12085", "mw": 248.02 }, { "smiles": "CCC1=CC=C(C=C1)C(=O)O", "cid": 12086, "name": "Compound_12086", "mw": 150.18 }, { "smiles": "C1=CC(=CC=C1C#N)C(=O)O", "cid": 12087, "name": "Compound_12087", "mw": 147.13 }, { "smiles": "C1=CC(=CC=C1C=O)C(=O)O", "cid": 12088, "name": "Compound_12088", "mw": 150.13 }, { "smiles": "C1=CC(=CC=C1C(=O)O)NN", "cid": 12089, "name": "Compound_12089", "mw": 152.15 }, { "smiles": "C1=CC(=CC=C1C#N)[N+](=O)[O-]", "cid": 12090, "name": "Compound_12090", "mw": 148.12 }, { "smiles": "C1=CC(=CC=C1C(=O)N)[N+](=O)[O-]", "cid": 12091, "name": "Compound_12091", "mw": 166.14 }, { "smiles": "CN(C)C1=CC=C(C=C1)C(=O)O", "cid": 12092, "name": "Compound_12092", "mw": 165.19 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)O", "cid": 12093, "name": "Compound_12093", "mw": 166.18 }, { "smiles": "CC(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 12094, "name": "Compound_12094", "mw": 195.17 }, { "smiles": "C1=CC(=CC=C1NCC(=O)O)[N+](=O)[O-]", "cid": 12095, "name": "Compound_12095", "mw": 196.16 }, { "smiles": "CCCC(CC)CC", "cid": 12096, "name": "Compound_12096", "mw": 114.23 }, { "smiles": "CC1=CC=C(O1)C=O", "cid": 12097, "name": "Compound_12097", "mw": 110.11 }, { "smiles": "C1=CC=C(C=C1)CI", "cid": 12098, "name": "Compound_12098", "mw": 218.04 }, { "smiles": "CC1=CC(=CC=C1)CBr", "cid": 12099, "name": "Compound_12099", "mw": 185.06 }, { "smiles": "CCC1=CC=CC(=C1)C", "cid": 12100, "name": "Compound_12100", "mw": 120.19 }, { "smiles": "CCC1=CC(=CC=C1)O", "cid": 12101, "name": "Compound_12101", "mw": 122.17 }, { "smiles": "CC1=CC(=CC=C1)CCl", "cid": 12102, "name": "Compound_12102", "mw": 140.61 }, { "smiles": "C1=CC(=CC(=C1)Cl)CCl", "cid": 12103, "name": "Compound_12103", "mw": 161.03 }, { "smiles": "CC1=CC(=CC=C1)C#N", "cid": 12104, "name": "Compound_12104", "mw": 117.15 }, { "smiles": "CC1=CC(=CC=C1)C=O", "cid": 12105, "name": "Compound_12105", "mw": 120.15 }, { "smiles": "CC1=CC=C(C=C1)OP(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C", "cid": 12106, "name": "Compound_12106", "mw": 352.37 }, { "smiles": "CCC(=O)NC1=CC=CC=C1", "cid": 12107, "name": "Compound_12107", "mw": 149.19 }, { "smiles": "C1=CC=C(C=C1)OC(=O)CCl", "cid": 12108, "name": "Compound_12108", "mw": 170.59 }, { "smiles": "CC1=CC=C(C=C1)NC2=CC=CC=C2", "cid": 12109, "name": "Compound_12109", "mw": 183.25 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 12110, "name": "Compound_12110", "mw": 215.21 }, { "smiles": "C1=CC(=CC=C1CC2=CC=C(C=C2)O)O", "cid": 12111, "name": "Compound_12111", "mw": 200.24 }, { "smiles": "C1=CC=C(C=C1)CC2=CN=CC=C2", "cid": 12112, "name": "Compound_12112", "mw": 169.23 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)OCC)C.Cl", "cid": 12113, "name": "Compound_12113", "mw": 334.85 }, { "smiles": "CCNC(=O)NC1=CC=CC=C1", "cid": 12115, "name": "Compound_12115", "mw": 164.21 }, { "smiles": "C1=CC=C(C=C1)CS(=O)CC2=CC=CC=C2", "cid": 12116, "name": "Compound_12116", "mw": 230.33 }, { "smiles": "CC(=NC1=CC=CC=C1)NC2=CC=CC=C2", "cid": 12117, "name": "Compound_12117", "mw": 210.28 }, { "smiles": "CCCCCC(=O)NC1=CC=CC=C1", "cid": 12118, "name": "Compound_12118", "mw": 191.27 }, { "smiles": "CCNC1=CC=C(C=C1)O", "cid": 12119, "name": "Compound_12119", "mw": 137.18 }, { "smiles": "CCOC1=CC=CC(=C1)N", "cid": 12120, "name": "Compound_12120", "mw": 137.18 }, { "smiles": "CC1=CC(=CC=C1)CC(=O)O", "cid": 12121, "name": "Compound_12121", "mw": 150.18 }, { "smiles": "C1=CC(=CC(=C1)O)CC(=O)O", "cid": 12122, "name": "Compound_12122", "mw": 152.15 }, { "smiles": "CC(=O)NC1=CC(=CC=C1)Br", "cid": 12123, "name": "Compound_12123", "mw": 214.06 }, { "smiles": "CC(=O)NC1=CC(=CC=C1)O", "cid": 12124, "name": "Compound_12124", "mw": 151.16 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])CC#N", "cid": 12125, "name": "Compound_12125", "mw": 162.15 }, { "smiles": "CCOC1=CC=CC(=C1)C(=O)O", "cid": 12126, "name": "Compound_12126", "mw": 166.18 }, { "smiles": "COC1=C(C=C(C=C1)C=O)O", "cid": 12127, "name": "Compound_12127", "mw": 152.15 }, { "smiles": "CCOC(CCl)OCC", "cid": 12128, "name": "Compound_12128", "mw": 152.62 }, { "smiles": "CCOC(CO)OCC", "cid": 12129, "name": "Compound_12129", "mw": 134.18 }, { "smiles": "CCCN(CCC)N=O", "cid": 12130, "name": "Compound_12130", "mw": 130.19 }, { "smiles": "CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC", "cid": 12131, "name": "Compound_12131", "mw": 386.53 }, { "smiles": "C1=CC=C(C=C1)CC2=NC3=CC=CC=C3N2", "cid": 12132, "name": "Compound_12132", "mw": 208.26 }, { "smiles": "CCCCCN(CCCCC)CCCCC", "cid": 12133, "name": "Compound_12133", "mw": 227.44 }, { "smiles": "B(OCCCCC)(OCCCCC)OCCCCC", "cid": 12134, "name": "Compound_12134", "mw": 272.24 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)N", "cid": 12135, "name": "Compound_12135", "mw": 147.18 }, { "smiles": "C1=CC=C(C=C1)COC(=O)N", "cid": 12136, "name": "Compound_12136", "mw": 151.16 }, { "smiles": "CNC1=CC=C(C=C1)N=NC2=CC=CC=C2", "cid": 12137, "name": "Compound_12137", "mw": 211.27 }, { "smiles": "C1=CC(=CC=C1CCC2=CC=C(C=C2)N)N", "cid": 12138, "name": "Compound_12138", "mw": 212.3 }, { "smiles": "C1=CC=C(C=C1)OCC(COC2=CC=CC=C2)O", "cid": 12140, "name": "Compound_12140", "mw": 244.29 }, { "smiles": "C1=CC=C(C=C1)COCCO", "cid": 12141, "name": "Compound_12141", "mw": 152.19 }, { "smiles": "C1=CC=C(C=C1)C=CCl", "cid": 12142, "name": "Compound_12142", "mw": 138.6 }, { "smiles": "C1=CC=C(C=C1)C=NO", "cid": 12143, "name": "Compound_12143", "mw": 121.14 }, { "smiles": "CCSC1=CC=CC=C1", "cid": 12144, "name": "Compound_12144", "mw": 138.23 }, { "smiles": "C1=CC=C(C=C1)N=C(Cl)Cl", "cid": 12145, "name": "Compound_12145", "mw": 174.03 }, { "smiles": "CC(=O)OC1CCCCC1", "cid": 12146, "name": "Compound_12146", "mw": 142.2 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)I", "cid": 12147, "name": "Compound_12147", "mw": 261.06 }, { "smiles": "CC1=CC=C(C=C1)NC(=O)N", "cid": 12148, "name": "Compound_12148", "mw": 150.18 }, { "smiles": "CC1=CC=C(C=C1)N=C=S", "cid": 12149, "name": "Compound_12149", "mw": 149.22 }, { "smiles": "CCOC1=CC=C(C=C1)O", "cid": 12150, "name": "Compound_12150", "mw": 138.17 }, { "smiles": "C1=CC=C(C=C1)CN=[N+]=[N-]", "cid": 12152, "name": "Compound_12152", "mw": 133.15 }, { "smiles": "CCCNC1=CC=CC=C1", "cid": 12153, "name": "Compound_12153", "mw": 135.21 }, { "smiles": "C1=CC=C(C=C1)NNC=O", "cid": 12154, "name": "Compound_12154", "mw": 136.15 }, { "smiles": "CCCOC1=CC=CC=C1", "cid": 12155, "name": "Compound_12155", "mw": 136.19 }, { "smiles": "C1=CC=C(C=C1)OCCCl", "cid": 12156, "name": "Compound_12156", "mw": 156.61 }, { "smiles": "C1=CC(=CC=C1NN)Br.Cl", "cid": 12157, "name": "Compound_12157", "mw": 223.5 }, { "smiles": "C1=CC(=CC=C1NN)Br", "cid": 12158, "name": "Compound_12158", "mw": 187.04 }, { "smiles": "CCN(CC)CCCO", "cid": 12159, "name": "Compound_12159", "mw": 131.22 }, { "smiles": "CCC1=CC=C(C=C1)C", "cid": 12160, "name": "Compound_12160", "mw": 120.19 }, { "smiles": "CC1=CC=C(C=C1)C=C", "cid": 12161, "name": "Compound_12161", "mw": 118.18 }, { "smiles": "C1=CC(=CC=C1C#N)Br", "cid": 12162, "name": "Compound_12162", "mw": 182.02 }, { "smiles": "C1=CC(=CC=C1C#N)Cl", "cid": 12163, "name": "Compound_12163", "mw": 137.57 }, { "smiles": "C1=CC(=CC=C1O)[Hg]Cl", "cid": 12164, "name": "Compound_12164", "mw": 329.15 }, { "smiles": "CC1=CC=C(C=C1)NC", "cid": 12165, "name": "Compound_12165", "mw": 121.18 }, { "smiles": "CC1=CC=C(C=C1)N=O", "cid": 12166, "name": "Compound_12166", "mw": 121.14 }, { "smiles": "COC1=CC=C(C=C1)Cl", "cid": 12167, "name": "Compound_12167", "mw": 142.58 }, { "smiles": "CC(=O)CC(=O)C1=CC=CO1", "cid": 12168, "name": "Compound_12168", "mw": 152.15 }, { "smiles": "C1=COC(=C1)C=CC(=O)N", "cid": 12169, "name": "Compound_12169", "mw": 137.14 }, { "smiles": "CC(=O)OCC1=CC=CO1", "cid": 12170, "name": "Compound_12170", "mw": 140.14 }, { "smiles": "C1=CC(=CC=C1CCl)CCl", "cid": 12171, "name": "Compound_12171", "mw": 175.06 }, { "smiles": "C1=CC(=CC=C1C#N)C#N", "cid": 12172, "name": "Compound_12172", "mw": 128.13 }, { "smiles": "C1=CC(=CC=C1C=O)C=O", "cid": 12173, "name": "Compound_12173", "mw": 134.13 }, { "smiles": "C1=COC(=C1)C=CC=O", "cid": 12174, "name": "Compound_12174", "mw": 122.12 }, { "smiles": "CCOC(=O)C[NH3+].[Cl-]", "cid": 12175, "name": "Compound_12175", "mw": 139.58 }, { "smiles": "CCOC(=O)CN", "cid": 12176, "name": "Compound_12176", "mw": 103.12 }, { "smiles": "CCC=C(C)C=O", "cid": 12177, "name": "Compound_12177", "mw": 98.14 }, { "smiles": "CCCC(CC)O", "cid": 12178, "name": "Compound_12178", "mw": 102.18 }, { "smiles": "CCC(=O)CC=O", "cid": 12179, "name": "Compound_12179", "mw": 100.12 }, { "smiles": "CCCC(=O)OC", "cid": 12180, "name": "Compound_12180", "mw": 102.13 }, { "smiles": "CC=CC(=O)OC", "cid": 12181, "name": "Compound_12181", "mw": 100.12 }, { "smiles": "CCOC(=O)C#C", "cid": 12182, "name": "Compound_12182", "mw": 98.1 }, { "smiles": "CCOC(=O)CI", "cid": 12183, "name": "Compound_12183", "mw": 214.0 }, { "smiles": "CCOC(=O)CO", "cid": 12184, "name": "Compound_12184", "mw": 104.1 }, { "smiles": "CCOC(=O)CS", "cid": 12185, "name": "Compound_12185", "mw": 120.17 }, { "smiles": "CCC(CC(C)C)O", "cid": 12186, "name": "Compound_12186", "mw": 116.2 }, { "smiles": "CCC(=O)CC(C)C", "cid": 12187, "name": "Compound_12187", "mw": 114.19 }, { "smiles": "CC=CC(=O)OC(=O)C=CC", "cid": 12189, "name": "Compound_12189", "mw": 154.16 }, { "smiles": "COCC(COC)O", "cid": 12190, "name": "Compound_12190", "mw": 120.15 }, { "smiles": "CCOC(=O)C=CC", "cid": 12191, "name": "Compound_12191", "mw": 114.14 }, { "smiles": "CCOC(=O)C=[N+]=[N-]", "cid": 12192, "name": "Compound_12192", "mw": 114.1 }, { "smiles": "CCNC(=O)NCC", "cid": 12194, "name": "Compound_12194", "mw": 116.16 }, { "smiles": "CCNC(=O)OCC", "cid": 12195, "name": "Compound_12195", "mw": 117.15 }, { "smiles": "CCSC(=O)SCC", "cid": 12196, "name": "Compound_12196", "mw": 150.27 }, { "smiles": "CCOS(=O)OCC", "cid": 12197, "name": "Compound_12197", "mw": 138.19 }, { "smiles": "CC(COC(=O)C)OC(=O)C", "cid": 12198, "name": "Compound_12198", "mw": 160.17 }, { "smiles": "CCCNC(=O)OCC", "cid": 12199, "name": "Compound_12199", "mw": 131.17 }, { "smiles": "C(C(CO[N+](=O)[O-])O)O[N+](=O)[O-]", "cid": 12200, "name": "Compound_12200", "mw": 182.09 }, { "smiles": "CCOC(=O)C=CC(=O)OCC", "cid": 12201, "name": "Compound_12201", "mw": 172.18 }, { "smiles": "CCCCC(CCCC)O", "cid": 12202, "name": "Compound_12202", "mw": 144.26 }, { "smiles": "CCCCCCC(=O)CCC", "cid": 12203, "name": "Compound_12203", "mw": 156.27 }, { "smiles": "CCOC(=O)CCCCCCCC(=O)OCC", "cid": 12204, "name": "Compound_12204", "mw": 244.33 }, { "smiles": "C1=CC(=CC=C1N)N.Cl.Cl", "cid": 12205, "name": "Compound_12205", "mw": 181.07 }, { "smiles": "CCCCC(=O)OC", "cid": 12206, "name": "Compound_12206", "mw": 116.16 }, { "smiles": "CC1=CC=C(C=C1)I", "cid": 12207, "name": "Compound_12207", "mw": 218.04 }, { "smiles": "C1=CC(=CC=C1I)I", "cid": 12208, "name": "Compound_12208", "mw": 329.91 }, { "smiles": "CCC(C)COC(=O)C", "cid": 12209, "name": "Compound_12209", "mw": 130.19 }, { "smiles": "CCC(=O)CCC(C)C", "cid": 12210, "name": "Compound_12210", "mw": 128.21 }, { "smiles": "C(C(CO[N+](=O)[O-])O)O", "cid": 12211, "name": "Compound_12211", "mw": 137.09 }, { "smiles": "CC(C)CCC(=NO)C", "cid": 12212, "name": "Compound_12212", "mw": 129.2 }, { "smiles": "CCC(=NNC(=O)N)C", "cid": 12213, "name": "Compound_12213", "mw": 129.16 }, { "smiles": "CCC(=O)OC(C(CO)O)O", "cid": 12214, "name": "Compound_12214", "mw": 164.16 }, { "smiles": "COC(=O)C=CC(=O)OC", "cid": 12215, "name": "Compound_12215", "mw": 144.13 }, { "smiles": "CCCCCCC(CC)O", "cid": 12216, "name": "Compound_12216", "mw": 144.26 }, { "smiles": "CCCCCOC(=O)CC", "cid": 12217, "name": "Compound_12217", "mw": 144.21 }, { "smiles": "CC[NH2+]C.[Cl-]", "cid": 12218, "name": "Compound_12218", "mw": 95.57 }, { "smiles": "CCNC", "cid": 12219, "name": "Compound_12219", "mw": 59.11 }, { "smiles": "CC=CC", "cid": 12220, "name": "Compound_12220", "mw": 56.11 }, { "smiles": "C#CCCl", "cid": 12221, "name": "Compound_12221", "mw": 74.51 }, { "smiles": "C#CC=O", "cid": 12222, "name": "Compound_12222", "mw": 54.05 }, { "smiles": "C(CF)F", "cid": 12223, "name": "Compound_12223", "mw": 66.05 }, { "smiles": "C(CI)I", "cid": 12224, "name": "Compound_12224", "mw": 281.86 }, { "smiles": "C(CI)O", "cid": 12225, "name": "Compound_12225", "mw": 171.97 }, { "smiles": "CC[N+]#[C-]", "cid": 12226, "name": "Compound_12226", "mw": 55.08 }, { "smiles": "C(=NO)N", "cid": 12227, "name": "Compound_12227", "mw": 60.06 }, { "smiles": "CN=C=O", "cid": 12228, "name": "Compound_12228", "mw": 57.05 }, { "smiles": "C(=O)NN", "cid": 12229, "name": "Compound_12229", "mw": 60.06 }, { "smiles": "CCSC", "cid": 12230, "name": "Compound_12230", "mw": 76.16 }, { "smiles": "CON=O", "cid": 12231, "name": "Compound_12231", "mw": 61.04 }, { "smiles": "CSSC", "cid": 12232, "name": "Compound_12232", "mw": 94.2 }, { "smiles": "CC(C)(C)CCO", "cid": 12233, "name": "Compound_12233", "mw": 102.18 }, { "smiles": "CC(C)CC(C)(C)O", "cid": 12235, "name": "Compound_12235", "mw": 116.2 }, { "smiles": "CCN(CC)P(=O)(OC)OP(=O)(OCC)OCC", "cid": 12236, "name": "Compound_12236", "mw": 303.23 }, { "smiles": "CCOP(=O)(OCC)OP(=O)(N(C)C)OC", "cid": 12237, "name": "Compound_12237", "mw": 275.18 }, { "smiles": "CCC(C)(C)OC(=O)C", "cid": 12238, "name": "Compound_12238", "mw": 130.19 }, { "smiles": "CCCCOS(=O)(=O)OCCCC", "cid": 12239, "name": "Compound_12239", "mw": 210.29 }, { "smiles": "CCCCC(C)(C)O", "cid": 12240, "name": "Compound_12240", "mw": 116.2 }, { "smiles": "CC(=O)OCC(Cl)(Cl)Cl", "cid": 12241, "name": "Compound_12241", "mw": 191.44 }, { "smiles": "CCCCCC(C)(C)O", "cid": 12242, "name": "Compound_12242", "mw": 130.23 }, { "smiles": "CCC=C(C)C", "cid": 12243, "name": "Compound_12243", "mw": 84.16 }, { "smiles": "CC(C)CC#N", "cid": 12244, "name": "Compound_12244", "mw": 83.13 }, { "smiles": "CCCC(C)Cl", "cid": 12245, "name": "Compound_12245", "mw": 106.6 }, { "smiles": "CCCC(C)N", "cid": 12246, "name": "Compound_12246", "mw": 87.17 }, { "smiles": "CC(CC=C)O", "cid": 12247, "name": "Compound_12247", "mw": 86.13 }, { "smiles": "CC=CC(=O)C", "cid": 12248, "name": "Compound_12248", "mw": 84.12 }, { "smiles": "CC(C)CNC", "cid": 12249, "name": "Compound_12249", "mw": 87.17 }, { "smiles": "CC(C)COC", "cid": 12250, "name": "Compound_12250", "mw": 88.15 }, { "smiles": "COCC(=O)O", "cid": 12251, "name": "Compound_12251", "mw": 90.08 }, { "smiles": "C(CO)[N+](=O)[O-]", "cid": 12252, "name": "Compound_12252", "mw": 91.07 }, { "smiles": "CCNC(=O)C", "cid": 12253, "name": "Compound_12253", "mw": 87.12 }, { "smiles": "CCNC(=O)N", "cid": 12254, "name": "Compound_12254", "mw": 88.11 }, { "smiles": "CCOC(C)C", "cid": 12256, "name": "Compound_12256", "mw": 88.15 }, { "smiles": "CC(C)OC=O", "cid": 12257, "name": "Compound_12257", "mw": 88.11 }, { "smiles": "CCO[N+](=O)[O-]", "cid": 12259, "name": "Compound_12259", "mw": 91.07 }, { "smiles": "CC(C)C=C(C)C", "cid": 12260, "name": "Compound_12260", "mw": 98.19 }, { "smiles": "CC(CC(C)Cl)Cl", "cid": 12261, "name": "Compound_12261", "mw": 141.04 }, { "smiles": "CC(CC(C)O)O", "cid": 12262, "name": "Compound_12262", "mw": 104.15 }, { "smiles": "CC(=O)NC(=O)C", "cid": 12263, "name": "Compound_12263", "mw": 101.1 }, { "smiles": "CC(C)SC(C)C", "cid": 12264, "name": "Compound_12264", "mw": 118.24 }, { "smiles": "CC1=CC=C(N1)C", "cid": 12265, "name": "Compound_12265", "mw": 95.15 }, { "smiles": "CC1=CC=C(O1)C", "cid": 12266, "name": "Compound_12266", "mw": 96.13 }, { "smiles": "C(C(F)(F)F)N(CC(F)(F)F)N=O", "cid": 12267, "name": "Compound_12267", "mw": 210.08 }, { "smiles": "CC1=CC(=CC=C1)I", "cid": 12268, "name": "Compound_12268", "mw": 218.04 }, { "smiles": "C1=CC(=CC(=C1)I)Cl", "cid": 12269, "name": "Compound_12269", "mw": 238.45 }, { "smiles": "C1=CC(=CC(=C1)I)I", "cid": 12270, "name": "Compound_12270", "mw": 329.91 }, { "smiles": "C1=CC(=CC(=C1)I)N", "cid": 12271, "name": "Compound_12271", "mw": 219.02 }, { "smiles": "C1=CC(=CC(=C1)I)O", "cid": 12272, "name": "Compound_12272", "mw": 220.01 }, { "smiles": "C1=CC(=NC(=C1)Br)Br", "cid": 12274, "name": "Compound_12274", "mw": 236.89 }, { "smiles": "C1=CC(=CC(=C1)CCl)CCl", "cid": 12275, "name": "Compound_12275", "mw": 175.06 }, { "smiles": "C1=CC(=CC(=C1)C#N)C#N", "cid": 12276, "name": "Compound_12276", "mw": 128.13 }, { "smiles": "CCC(C)NC(C)CC", "cid": 12277, "name": "Compound_12277", "mw": 129.25 }, { "smiles": "CCCC(C)OC(=O)C", "cid": 12278, "name": "Compound_12278", "mw": 130.19 }, { "smiles": "C1=C(C=C(C=C1Br)Br)Br", "cid": 12279, "name": "Compound_12279", "mw": 314.8 }, { "smiles": "C1=C(C=C(C=C1Br)Br)O", "cid": 12280, "name": "Compound_12280", "mw": 251.91 }, { "smiles": "C1=C(C=C(C=C1Cl)Cl)N", "cid": 12281, "name": "Compound_12281", "mw": 162.02 }, { "smiles": "C1=C(C=C(C=C1I)I)I", "cid": 12282, "name": "Compound_12282", "mw": 455.8 }, { "smiles": "CC1=CC(=O)NC(=O)N1", "cid": 12283, "name": "Compound_12283", "mw": 126.11 }, { "smiles": "CC(CC(=O)O)CC(=O)O", "cid": 12284, "name": "Compound_12284", "mw": 146.14 }, { "smiles": "CC(=O)CC(=O)CC(=O)C", "cid": 12285, "name": "Compound_12285", "mw": 142.15 }, { "smiles": "C1=CC(=CN=C1)Br", "cid": 12286, "name": "Compound_12286", "mw": 158.0 }, { "smiles": "C1=CC(=CN=C1)Cl", "cid": 12287, "name": "Compound_12287", "mw": 113.55 }, { "smiles": "C1=CN=CC=C1Cl", "cid": 12288, "name": "Compound_12288", "mw": 113.55 }, { "smiles": "C1CCC(CC1)I", "cid": 12289, "name": "Compound_12289", "mw": 210.06 }, { "smiles": "C1=CNC=CC1=O", "cid": 12290, "name": "Compound_12290", "mw": 95.1 }, { "smiles": "CN1CCCCC1", "cid": 12291, "name": "Compound_12291", "mw": 99.18 }, { "smiles": "CC(CCC(=O)O)CC(=O)O", "cid": 12292, "name": "Compound_12292", "mw": 160.17 }, { "smiles": "CCCCCC(=O)OCCC", "cid": 12293, "name": "Compound_12293", "mw": 158.24 }, { "smiles": "CCCCCC(=O)OCCCC", "cid": 12294, "name": "Compound_12294", "mw": 172.27 }, { "smiles": "CCOC(=O)CCCCC(=O)O", "cid": 12295, "name": "Compound_12295", "mw": 174.2 }, { "smiles": "CC(C)CCCO", "cid": 12296, "name": "Compound_12296", "mw": 102.18 }, { "smiles": "CCCCC(C)O", "cid": 12297, "name": "Compound_12297", "mw": 102.18 }, { "smiles": "CCCCC(=O)N", "cid": 12298, "name": "Compound_12298", "mw": 101.15 }, { "smiles": "CCC=CC(=O)O", "cid": 12299, "name": "Compound_12299", "mw": 100.12 }, { "smiles": "C(CC(=O)O)CCl", "cid": 12300, "name": "Compound_12300", "mw": 122.55 }, { "smiles": "CCOCC(=O)O", "cid": 12301, "name": "Compound_12301", "mw": 104.1 }, { "smiles": "CCCC[N+](=O)[O-]", "cid": 12302, "name": "Compound_12302", "mw": 103.12 }, { "smiles": "CCCNC(=O)N", "cid": 12303, "name": "Compound_12303", "mw": 102.14 }, { "smiles": "CCCOC(C)C", "cid": 12304, "name": "Compound_12304", "mw": 102.18 }, { "smiles": "C(CCl)OC(=O)Cl", "cid": 12305, "name": "Compound_12305", "mw": 142.97 }, { "smiles": "CCCOC(=O)N", "cid": 12306, "name": "Compound_12306", "mw": 103.12 }, { "smiles": "CCCO[N+](=O)[O-]", "cid": 12307, "name": "Compound_12307", "mw": 105.09 }, { "smiles": "C(CO)CBr", "cid": 12308, "name": "Compound_12308", "mw": 138.99 }, { "smiles": "CCCC#C", "cid": 12309, "name": "Compound_12309", "mw": 68.12 }, { "smiles": "CCC#CC", "cid": 12310, "name": "Compound_12310", "mw": 68.12 }, { "smiles": "C=CC=CCl", "cid": 12311, "name": "Compound_12311", "mw": 88.54 }, { "smiles": "CC=C=CCl", "cid": 12312, "name": "Compound_12312", "mw": 88.54 }, { "smiles": "C(CO)CCl", "cid": 12313, "name": "Compound_12313", "mw": 94.54 }, { "smiles": "C(CI)CI", "cid": 12314, "name": "Compound_12314", "mw": 295.89 }, { "smiles": "CCCNC", "cid": 12315, "name": "Compound_12315", "mw": 73.14 }, { "smiles": "COCCCl", "cid": 12316, "name": "Compound_12316", "mw": 94.54 }, { "smiles": "COCCF", "cid": 12317, "name": "Compound_12317", "mw": 78.09 }, { "smiles": "CC[Hg]CC", "cid": 12318, "name": "Compound_12318", "mw": 258.71 }, { "smiles": "CCNC=O", "cid": 12319, "name": "Compound_12319", "mw": 73.09 }, { "smiles": "CCSC=C", "cid": 12320, "name": "Compound_12320", "mw": 88.17 }, { "smiles": "C=CSC=C", "cid": 12321, "name": "Compound_12321", "mw": 86.16 }, { "smiles": "CC(=C)CCC(=C)C", "cid": 12322, "name": "Compound_12322", "mw": 110.2 }, { "smiles": "CC(C)CCC(C)O", "cid": 12323, "name": "Compound_12323", "mw": 116.2 }, { "smiles": "C(=CC(=O)Cl)C(=O)Cl", "cid": 12324, "name": "Compound_12324", "mw": 152.96 }, { "smiles": "C([C@@H](C(=O)O)N)SC(=CCl)Cl", "cid": 12325, "name": "Compound_12325", "mw": 216.09 }, { "smiles": "C(C[C@H](C(=O)O)N)CN=C(N)N.Cl", "cid": 12326, "name": "Compound_12326", "mw": 210.66 }, { "smiles": "CCCCCCCCCCC(=O)OCC", "cid": 12327, "name": "Compound_12327", "mw": 214.35 }, { "smiles": "COC(=O)CCCCC(=O)O", "cid": 12328, "name": "Compound_12328", "mw": 160.17 }, { "smiles": "COC(=O)CCCCC(=O)OC", "cid": 12329, "name": "Compound_12329", "mw": 174.2 }, { "smiles": "CCCCC=C(C)C", "cid": 12330, "name": "Compound_12330", "mw": 112.22 }, { "smiles": "CC(C)CCCCO", "cid": 12331, "name": "Compound_12331", "mw": 116.2 }, { "smiles": "CCCCCC(=O)N", "cid": 12332, "name": "Compound_12332", "mw": 115.18 }, { "smiles": "CCC(CC)[N+](=O)[O-]", "cid": 12333, "name": "Compound_12333", "mw": 117.15 }, { "smiles": "CC(=O)OCCCCl", "cid": 12334, "name": "Compound_12334", "mw": 136.58 }, { "smiles": "CCCCCI", "cid": 12335, "name": "Compound_12335", "mw": 198.05 }, { "smiles": "C(CC#N)CCl", "cid": 12336, "name": "Compound_12336", "mw": 103.55 }, { "smiles": "C(CCI)CI", "cid": 12337, "name": "Compound_12337", "mw": 309.92 }, { "smiles": "CCCCOC", "cid": 12338, "name": "Compound_12338", "mw": 88.15 }, { "smiles": "CCCCSC", "cid": 12339, "name": "Compound_12339", "mw": 104.22 }, { "smiles": "CCCOCC", "cid": 12340, "name": "Compound_12340", "mw": 88.15 }, { "smiles": "CCOCCCl", "cid": 12341, "name": "Compound_12341", "mw": 108.57 }, { "smiles": "C(=O)NNC=O", "cid": 12342, "name": "Compound_12342", "mw": 88.07 }, { "smiles": "C1C=CCC=C1", "cid": 12343, "name": "Compound_12343", "mw": 80.13 }, { "smiles": "CC(C)CCCC(=O)O", "cid": 12344, "name": "Compound_12344", "mw": 130.19 }, { "smiles": "CC(=O)OCOC(=O)C", "cid": 12345, "name": "Compound_12345", "mw": 132.12 }, { "smiles": "CC(C)COCC(C)C", "cid": 12346, "name": "Compound_12346", "mw": 130.23 }, { "smiles": "CCCCCCC(C)Cl", "cid": 12347, "name": "Compound_12347", "mw": 148.68 }, { "smiles": "CCCCCOC(=O)C", "cid": 12348, "name": "Compound_12348", "mw": 130.19 }, { "smiles": "CCOCCOC(=O)N", "cid": 12349, "name": "Compound_12349", "mw": 133.15 }, { "smiles": "CCCCCC#C", "cid": 12350, "name": "Compound_12350", "mw": 96.17 }, { "smiles": "CCCCCC#N", "cid": 12352, "name": "Compound_12352", "mw": 97.16 }, { "smiles": "C(CCCl)CCCl", "cid": 12353, "name": "Compound_12353", "mw": 141.04 }, { "smiles": "C(CCI)CCI", "cid": 12354, "name": "Compound_12354", "mw": 323.94 }, { "smiles": "CCCCOCC", "cid": 12355, "name": "Compound_12355", "mw": 102.18 }, { "smiles": "COCCOC=O", "cid": 12356, "name": "Compound_12356", "mw": 104.1 }, { "smiles": "CCCCSC#N", "cid": 12357, "name": "Compound_12357", "mw": 115.2 }, { "smiles": "CCC[Hg]CCC", "cid": 12358, "name": "Compound_12358", "mw": 286.77 }, { "smiles": "[C-]#[N+][O-].[C-]#[N+][O-].[Hg+2]", "cid": 12359, "name": "Compound_12359", "mw": 284.62 }, { "smiles": "C(COCCCl)O", "cid": 12361, "name": "Compound_12361", "mw": 124.57 }, { "smiles": "COCOCOC", "cid": 12362, "name": "Compound_12362", "mw": 106.12 }, { "smiles": "C1CCC=CCC1", "cid": 12363, "name": "Compound_12363", "mw": 96.17 }, { "smiles": "C(CCC(=O)N)CC(=O)N", "cid": 12364, "name": "Compound_12364", "mw": 144.17 }, { "smiles": "C(O[N+](=O)[O-])O[N+](=O)[O-]", "cid": 12365, "name": "Compound_12365", "mw": 138.03 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)OCC", "cid": 12366, "name": "Compound_12366", "mw": 284.48 }, { "smiles": "CCCCCCCC(C)O", "cid": 12367, "name": "Compound_12367", "mw": 144.26 }, { "smiles": "C(CCCBr)CCBr", "cid": 12368, "name": "Compound_12368", "mw": 243.97 }, { "smiles": "CCCCCCCBr", "cid": 12369, "name": "Compound_12369", "mw": 179.1 }, { "smiles": "CCCCCCC#C", "cid": 12370, "name": "Compound_12370", "mw": 110.2 }, { "smiles": "CCCCCCCCl", "cid": 12371, "name": "Compound_12371", "mw": 134.65 }, { "smiles": "CCCCCCC#N", "cid": 12372, "name": "Compound_12372", "mw": 111.19 }, { "smiles": "C(CCCI)CCI", "cid": 12373, "name": "Compound_12373", "mw": 337.97 }, { "smiles": "C(CCCO)CCO", "cid": 12374, "name": "Compound_12374", "mw": 118.18 }, { "smiles": "CCOCCOCC", "cid": 12375, "name": "Compound_12375", "mw": 118.18 }, { "smiles": "C(COC=O)OC=O", "cid": 12376, "name": "Compound_12376", "mw": 118.09 }, { "smiles": "CCCSSCCC", "cid": 12377, "name": "Compound_12377", "mw": 150.31 }, { "smiles": "C1=CC=CC=CC=C1", "cid": 12378, "name": "Compound_12378", "mw": 104.15 }, { "smiles": "CCCCCCCCI", "cid": 12380, "name": "Compound_12380", "mw": 240.13 }, { "smiles": "C(CCCO)CCCO", "cid": 12381, "name": "Compound_12381", "mw": 132.2 }, { "smiles": "CCCC[Hg]CCCC", "cid": 12382, "name": "Compound_12382", "mw": 314.82 }, { "smiles": "C(COCCCCl)CCl", "cid": 12383, "name": "Compound_12383", "mw": 171.07 }, { "smiles": "CC(=O)OCCOCCOC", "cid": 12384, "name": "Compound_12384", "mw": 162.19 }, { "smiles": "C(CCCC#N)CCC#N", "cid": 12385, "name": "Compound_12385", "mw": 136.2 }, { "smiles": "CCCCSSCCCC", "cid": 12386, "name": "Compound_12386", "mw": 178.37 }, { "smiles": "CCCCCCCCON=O", "cid": 12387, "name": "Compound_12387", "mw": 159.23 }, { "smiles": "CCCCCCCCCCCCC", "cid": 12388, "name": "Compound_12388", "mw": 184.37 }, { "smiles": "CCCCCCCCCCCCCC", "cid": 12389, "name": "Compound_12389", "mw": 198.39 }, { "smiles": "CCCCCCCCCCCCC#N", "cid": 12390, "name": "Compound_12390", "mw": 195.35 }, { "smiles": "CCCCCCCCCCCCCCC", "cid": 12391, "name": "Compound_12391", "mw": 212.42 }, { "smiles": "CCCCCCCOCCCCCCC", "cid": 12392, "name": "Compound_12392", "mw": 214.39 }, { "smiles": "CCCCCCCCCCCCCCCCOC(=O)C", "cid": 12393, "name": "Compound_12393", "mw": 284.48 }, { "smiles": "CCCCCCCCCCCCCCCBr", "cid": 12394, "name": "Compound_12394", "mw": 291.32 }, { "smiles": "CCCCCCCCCCCCCCC=C", "cid": 12395, "name": "Compound_12395", "mw": 224.43 }, { "smiles": "CCCCCCCCCCCCCCC#C", "cid": 12396, "name": "Compound_12396", "mw": 222.42 }, { "smiles": "CCCCCCCCCCCCCCCO", "cid": 12397, "name": "Compound_12397", "mw": 228.42 }, { "smiles": "CCCCCCCCCCCCCCCCC", "cid": 12398, "name": "Compound_12398", "mw": 240.47 }, { "smiles": "CCCCCCCCOCCCCCCCC", "cid": 12399, "name": "Compound_12399", "mw": 242.45 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC", "cid": 12400, "name": "Compound_12400", "mw": 466.84 }, { "smiles": "CCCCCCCCCCCCCCCCCCC", "cid": 12401, "name": "Compound_12401", "mw": 268.53 }, { "smiles": "CCCCCCCCCCCCCCCCCCI", "cid": 12402, "name": "Compound_12402", "mw": 380.4 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCC", "cid": 12403, "name": "Compound_12403", "mw": 296.58 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCO", "cid": 12404, "name": "Compound_12404", "mw": 298.55 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCC", "cid": 12405, "name": "Compound_12405", "mw": 310.61 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC", "cid": 12406, "name": "Compound_12406", "mw": 352.69 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC", "cid": 12407, "name": "Compound_12407", "mw": 366.72 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC", "cid": 12408, "name": "Compound_12408", "mw": 394.77 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "cid": 12409, "name": "Compound_12409", "mw": 408.8 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "cid": 12410, "name": "Compound_12410", "mw": 436.85 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "cid": 12411, "name": "Compound_12411", "mw": 464.91 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "cid": 12412, "name": "Compound_12412", "mw": 506.99 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "cid": 12413, "name": "Compound_12413", "mw": 492.96 }, { "smiles": "C(=N)(N)[SeH]", "cid": 12414, "name": "Compound_12414", "mw": 123.02 }, { "smiles": "CC(C)(C)CBr", "cid": 12415, "name": "Compound_12415", "mw": 151.05 }, { "smiles": "CC(C)(C)C#N", "cid": 12416, "name": "Compound_12416", "mw": 83.13 }, { "smiles": "CC(C)(C)C=O", "cid": 12417, "name": "Compound_12417", "mw": 86.13 }, { "smiles": "C(C(Cl)(Cl)Cl)Cl", "cid": 12418, "name": "Compound_12418", "mw": 167.85 }, { "smiles": "CCCCCC(=O)O[C@@]1(CC[C@@H]2C1(CC[C@H]3C2CCC4=CC(=O)CCC34C)C)C(=O)C", "cid": 12419, "name": "Compound_12419", "mw": 428.61 }, { "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3(C4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)CO)O)O)O)O", "cid": 12420, "name": "Compound_12420", "mw": 584.66 }, { "smiles": "CC12CC(C3C(C1CCC2(C(=O)COC(=O)C4=CC(=CC=C4)S(=O)(=O)O)O)CCC5=CC(=O)C=CC35C)O", "cid": 12422, "name": "Compound_12422", "mw": 544.62 }, { "smiles": "C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])I", "cid": 12423, "name": "Compound_12423", "mw": 276.93 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 12424, "name": "Compound_12424", "mw": 320.44 }, { "smiles": "CC[Si](CC)(CC)CC", "cid": 12426, "name": "Compound_12426", "mw": 144.33 }, { "smiles": "CCC(C[NH+](C)C)(CN(C)C)OC(=O)C1=CC=CC=C1.[Cl-]", "cid": 12427, "name": "Compound_12427", "mw": 314.86 }, { "smiles": "CCC(CN(C)C)(CN(C)C)OC(=O)C1=CC=CC=C1", "cid": 12428, "name": "Compound_12428", "mw": 278.4 }, { "smiles": "CCC[N+](CCC)(CCC)CCC.[I-]", "cid": 12429, "name": "Compound_12429", "mw": 313.27 }, { "smiles": "C(CO)[N+](CCO)(CCO)CCO.[OH-]", "cid": 12430, "name": "Compound_12430", "mw": 211.26 }, { "smiles": "CC(=O)O.N", "cid": 12432, "name": "Compound_12432", "mw": 77.08 }, { "smiles": "C(C(=O)O)(Br)Br", "cid": 12433, "name": "Compound_12433", "mw": 217.84 }, { "smiles": "CC(=S)N(C)C", "cid": 12434, "name": "Compound_12434", "mw": 103.19 }, { "smiles": "CNC(=O)N(C)C", "cid": 12435, "name": "Compound_12435", "mw": 102.14 }, { "smiles": "C(C(=O)C(Cl)Cl)(Cl)Cl", "cid": 12436, "name": "Compound_12436", "mw": 195.86 }, { "smiles": "CN(C)C(=O)N(C)C", "cid": 12437, "name": "Compound_12437", "mw": 116.16 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)O", "cid": 12438, "name": "Compound_12438", "mw": 202.19 }, { "smiles": "CC1=C(C(=CC=C1)C)C(=O)O", "cid": 12439, "name": "Compound_12439", "mw": 150.18 }, { "smiles": "C[NH+]1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3.[Cl-]", "cid": 12440, "name": "Compound_12440", "mw": 361.83 }, { "smiles": "CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3", "cid": 12441, "name": "Compound_12441", "mw": 325.36 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)O)C(=O)O", "cid": 12442, "name": "Compound_12442", "mw": 303.91 }, { "smiles": "C12=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)OC2=O", "cid": 12443, "name": "Compound_12443", "mw": 463.7 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)Br", "cid": 12444, "name": "Compound_12444", "mw": 287.11 }, { "smiles": "CCOC(=O)C1=C(NC(=C(C1C)C(=O)OCC)C)C", "cid": 12446, "name": "Compound_12446", "mw": 267.32 }, { "smiles": "CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.Cl", "cid": 12447, "name": "Compound_12447", "mw": 337.85 }, { "smiles": "CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N", "cid": 12448, "name": "Compound_12448", "mw": 301.39 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3.OS(=O)(=O)[O-]", "cid": 12449, "name": "Compound_12449", "mw": 482.65 }, { "smiles": "CCC(=O)O[C@H]1CCC2([C@H]3CCC4([C@H](C3CC=C2C1)CC[C@@H]4C(C)CCCC(C)C)C)C", "cid": 12451, "name": "Compound_12451", "mw": 442.73 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=CC(=O)CC[C@]34C", "cid": 12452, "name": "Compound_12452", "mw": 284.4 }, { "smiles": "C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO.Cl.Cl", "cid": 12453, "name": "Compound_12453", "mw": 473.9 }, { "smiles": "C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO", "cid": 12454, "name": "Compound_12454", "mw": 400.98 }, { "smiles": "CCC(=C(CC)C1=CC=C(C=C1)OC)C2=CC=C(C=C2)O", "cid": 12455, "name": "Compound_12455", "mw": 282.38 }, { "smiles": "COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[Cl-]", "cid": 12456, "name": "Compound_12456", "mw": 371.82 }, { "smiles": "COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.OS(=O)(=O)[O-]", "cid": 12457, "name": "Compound_12457", "mw": 433.44 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2Cl)O", "cid": 12459, "name": "Compound_12459", "mw": 178.62 }, { "smiles": "CC1C(OCCN1C)C2=CC=CC=C2", "cid": 12460, "name": "Compound_12460", "mw": 191.27 }, { "smiles": "C1CCC2=C(C1)C3=CC=CC=C3C2=O", "cid": 12461, "name": "Compound_12461", "mw": 184.24 }, { "smiles": "COC1=C(C(=CC=C1)OC)OC", "cid": 12462, "name": "Compound_12462", "mw": 168.19 }, { "smiles": "C1=CC(=C(C(=C1Cl)Cl)Cl)Cl", "cid": 12463, "name": "Compound_12463", "mw": 215.89 }, { "smiles": "C1=CC(=C(C(=C1N)Cl)Cl)Cl", "cid": 12464, "name": "Compound_12464", "mw": 196.46 }, { "smiles": "C1=CC(=C(C(=C1I)I)I)I", "cid": 12465, "name": "Compound_12465", "mw": 581.7 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)N", "cid": 12466, "name": "Compound_12466", "mw": 230.91 }, { "smiles": "C1=C(C=C(C(=C1Br)Br)Br)Br", "cid": 12467, "name": "Compound_12467", "mw": 393.7 }, { "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)Cl", "cid": 12468, "name": "Compound_12468", "mw": 215.89 }, { "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)N", "cid": 12469, "name": "Compound_12469", "mw": 196.46 }, { "smiles": "C1=C(C=C(C(=C1I)I)I)I", "cid": 12470, "name": "Compound_12470", "mw": 581.7 }, { "smiles": "C1=C(C=C(C(=C1Cl)N)Cl)Cl", "cid": 12471, "name": "Compound_12471", "mw": 196.46 }, { "smiles": "CCN(CC)C(=O)N", "cid": 12472, "name": "Compound_12472", "mw": 116.16 }, { "smiles": "C1=CNC(=C1)C(=O)O", "cid": 12473, "name": "Compound_12473", "mw": 111.1 }, { "smiles": "CCN(CC)CCCC(C)NC1=C2C(=CC(=C1)OC)C=CC=N2.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O", "cid": 12474, "name": "Compound_12474", "mw": 703.84 }, { "smiles": "C1CCC2=C(C1)C(=O)OC2=O", "cid": 12475, "name": "Compound_12475", "mw": 152.15 }, { "smiles": "C1=CC(=C(C=C1Cl)C(=O)O)N", "cid": 12476, "name": "Compound_12476", "mw": 171.58 }, { "smiles": "C1=CC(=C(C=C1N)[N+](=O)[O-])Cl", "cid": 12477, "name": "Compound_12477", "mw": 172.57 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCOCC2", "cid": 12478, "name": "Compound_12478", "mw": 281.31 }, { "smiles": "CC(=O)OC1=CC=CC=C1OC(=O)C", "cid": 12479, "name": "Compound_12479", "mw": 194.19 }, { "smiles": "C1=CC=C(C=C1)N2C=CC=C2", "cid": 12480, "name": "Compound_12480", "mw": 143.19 }, { "smiles": "C1=CC(=C(C=C1Cl)C=O)O", "cid": 12481, "name": "Compound_12481", "mw": 156.57 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)C(=O)OCC", "cid": 12483, "name": "Compound_12483", "mw": 222.24 }, { "smiles": "CC1=CC=CC=C1N.Cl", "cid": 12484, "name": "Compound_12484", "mw": 143.62 }, { "smiles": "C1=C(C(=CC(=C1Br)Br)Br)Br", "cid": 12486, "name": "Compound_12486", "mw": 393.7 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)N", "cid": 12487, "name": "Compound_12487", "mw": 196.46 }, { "smiles": "C1=C(C(=CC(=C1I)I)I)I", "cid": 12488, "name": "Compound_12488", "mw": 581.7 }, { "smiles": "CC1=CC=CN1", "cid": 12489, "name": "Compound_12489", "mw": 81.12 }, { "smiles": "C1=CC(=C(C=C1C(=O)O)C(=O)O)O", "cid": 12490, "name": "Compound_12490", "mw": 182.13 }, { "smiles": "CCOC(=O)C1=CC(=CC=C1)C(=O)OCC", "cid": 12491, "name": "Compound_12491", "mw": 222.24 }, { "smiles": "C[C@@H]1CCC[C@@H](N1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C", "cid": 12492, "name": "Compound_12492", "mw": 345.85 }, { "smiles": "CC[NH+](CC)CC.[Br-]", "cid": 12493, "name": "Compound_12493", "mw": 182.1 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])I", "cid": 12495, "name": "Compound_12495", "mw": 249.01 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Al+3]", "cid": 12496, "name": "Compound_12496", "mw": 877.41 }, { "smiles": "CCC(=O)OC1=CC=CC=C1", "cid": 12497, "name": "Compound_12497", "mw": 150.18 }, { "smiles": "CC(C)N=C(N)N=C(N)NC1=CC=C(C=C1)Cl.Cl", "cid": 12498, "name": "Compound_12498", "mw": 290.2 }, { "smiles": "CCCC1CCCC[NH2+]1.[Br-]", "cid": 12499, "name": "Compound_12499", "mw": 208.14 }, { "smiles": "CC=CC1=CC=CC=C1", "cid": 12500, "name": "Compound_12500", "mw": 118.18 }, { "smiles": "C1=CC=C(C=C1)CCCBr", "cid": 12503, "name": "Compound_12503", "mw": 199.09 }, { "smiles": "CC1=CC=C(C=C1)NN.Cl", "cid": 12504, "name": "Compound_12504", "mw": 158.63 }, { "smiles": "C1=CC(=O)C=CC1=NCl", "cid": 12505, "name": "Compound_12505", "mw": 141.56 }, { "smiles": "CC(=O)OCC1CCCO1", "cid": 12506, "name": "Compound_12506", "mw": 144.17 }, { "smiles": "COC1=CC=C(C=C1)C=C", "cid": 12507, "name": "Compound_12507", "mw": 134.18 }, { "smiles": "CCC(=O)OC(C)C", "cid": 12508, "name": "Compound_12508", "mw": 116.16 }, { "smiles": "CCOC(=O)CNN", "cid": 12509, "name": "Compound_12509", "mw": 118.14 }, { "smiles": "C1=CC(=CC=C1Cl)I", "cid": 12510, "name": "Compound_12510", "mw": 238.45 }, { "smiles": "C1CC(=O)CCC1=O", "cid": 12511, "name": "Compound_12511", "mw": 112.13 }, { "smiles": "CCOC(C)(C)C", "cid": 12512, "name": "Compound_12512", "mw": 102.18 }, { "smiles": "CCCC(C)I", "cid": 12513, "name": "Compound_12513", "mw": 198.05 }, { "smiles": "CC1=CC=C(S1)C", "cid": 12514, "name": "Compound_12514", "mw": 112.2 }, { "smiles": "CC1=CC(=CC=C1)[NH3+].[Cl-]", "cid": 12515, "name": "Compound_12515", "mw": 143.62 }, { "smiles": "CCOC(=O)C=C(C)C", "cid": 12516, "name": "Compound_12516", "mw": 128.17 }, { "smiles": "CC1NC(SC(S1)C)C", "cid": 12518, "name": "Compound_12518", "mw": 163.31 }, { "smiles": "C1=CC=C(C=C1)P", "cid": 12519, "name": "Compound_12519", "mw": 110.1 }, { "smiles": "CCCCCCCC[C@H](CCCCCCCCC(=O)O)O", "cid": 12520, "name": "Compound_12520", "mw": 300.48 }, { "smiles": "CCCCC(C)Cl", "cid": 12521, "name": "Compound_12521", "mw": 120.62 }, { "smiles": "C(CC(=O)O)C(=O)N", "cid": 12522, "name": "Compound_12522", "mw": 117.1 }, { "smiles": "CCC(C)CCCC(C)CCCC(C)CCCC(C)C", "cid": 12523, "name": "Compound_12523", "mw": 282.56 }, { "smiles": "C(CC=O)C=O", "cid": 12524, "name": "Compound_12524", "mw": 86.09 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].[Mn+2]", "cid": 12525, "name": "Compound_12525", "mw": 173.03 }, { "smiles": "CC(=O)NCCSSCCNC(=O)C", "cid": 12526, "name": "Compound_12526", "mw": 236.36 }, { "smiles": "CCCCCCI", "cid": 12527, "name": "Compound_12527", "mw": 212.07 }, { "smiles": "CCCCSCC", "cid": 12528, "name": "Compound_12528", "mw": 118.24 }, { "smiles": "CCCCCOC=O", "cid": 12529, "name": "Compound_12529", "mw": 116.16 }, { "smiles": "CCCCCCCCCCCCC(=O)O", "cid": 12530, "name": "Compound_12530", "mw": 214.35 }, { "smiles": "CCCCCCCCCCCCCCOC(=O)C", "cid": 12531, "name": "Compound_12531", "mw": 256.43 }, { "smiles": "CCCCCCCCCCCCCCCCCC#N", "cid": 12532, "name": "Compound_12532", "mw": 265.48 }, { "smiles": "CCCCCCCCCCCCCCCCCC=O", "cid": 12533, "name": "Compound_12533", "mw": 268.48 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCC", "cid": 12534, "name": "Compound_12534", "mw": 324.64 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "cid": 12535, "name": "Compound_12535", "mw": 422.83 }, { "smiles": "CC1(O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5([C@H]4C(CC3([C@@]2(O1)C(=O)CO)C)O)C)C", "cid": 12536, "name": "Compound_12536", "mw": 416.51 }, { "smiles": "CC1[C@@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(C[C@@H](C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O", "cid": 12537, "name": "Compound_12537", "mw": 592.73 }, { "smiles": "CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O", "cid": 12538, "name": "Compound_12538", "mw": 566.64 }, { "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@H]5[C@@]3([C@@H](C[C@@H](C5)O)O)C", "cid": 12539, "name": "Compound_12539", "mw": 390.52 }, { "smiles": "C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)Cl", "cid": 12540, "name": "Compound_12540", "mw": 385.48 }, { "smiles": "CCSCCSP(=S)(OC)OC", "cid": 12541, "name": "Compound_12541", "mw": 246.36 }, { "smiles": "C(C(=O)N)F", "cid": 12542, "name": "Compound_12542", "mw": 77.06 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC", "cid": 12543, "name": "Compound_12543", "mw": 185.25 }, { "smiles": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C", "cid": 12544, "name": "Compound_12544", "mw": 449.63 }, { "smiles": "CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)OC)O", "cid": 12545, "name": "Compound_12545", "mw": 281.36 }, { "smiles": "CCC1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C", "cid": 12547, "name": "Compound_12547", "mw": 288.52 }, { "smiles": "CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)O)O", "cid": 12548, "name": "Compound_12548", "mw": 286.24 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2C3=CC=CC=C3C4=CC=CC=C4", "cid": 12549, "name": "Compound_12549", "mw": 306.41 }, { "smiles": "CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C", "cid": 12550, "name": "Compound_12550", "mw": 548.63 }, { "smiles": "CCN1C(=O)C=C(N(C1=O)CC=C)N", "cid": 12551, "name": "Compound_12551", "mw": 195.22 }, { "smiles": "CCN(CC)CCOC(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 12552, "name": "Compound_12552", "mw": 283.42 }, { "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)C(=O)C", "cid": 12553, "name": "Compound_12553", "mw": 265.31 }, { "smiles": "CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3", "cid": 12555, "name": "Compound_12555", "mw": 309.41 }, { "smiles": "CN1CC(=O)C2=CC(=C(C=C21)O)O", "cid": 12556, "name": "Compound_12556", "mw": 179.17 }, { "smiles": "C1CC2CCCN2C1", "cid": 12558, "name": "Compound_12558", "mw": 111.19 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)O.CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O", "cid": 12559, "name": "Compound_12559", "mw": 1018.42 }, { "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O", "cid": 12560, "name": "Compound_12560", "mw": 733.94 }, { "smiles": "CC(C)C1=CC=CC=C1N", "cid": 12561, "name": "Compound_12561", "mw": 135.21 }, { "smiles": "C1=CC=C(C=C1)C(=O)OC([N+](=O)[O-])[N+](=O)[O-]", "cid": 12562, "name": "Compound_12562", "mw": 226.14 }, { "smiles": "CC1=CC=CC=C1C2=CC=CC=C2", "cid": 12563, "name": "Compound_12563", "mw": 168.24 }, { "smiles": "CC1=CC(=CC=C1)C2=CC=CC=C2", "cid": 12564, "name": "Compound_12564", "mw": 168.24 }, { "smiles": "CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C", "cid": 12565, "name": "Compound_12565", "mw": 220.27 }, { "smiles": "CC1=CC=C(C=C1)C2=CC=CC=C2", "cid": 12566, "name": "Compound_12566", "mw": 168.24 }, { "smiles": "CCC(C)(C(N(C)C)OC(=O)C1=CC=CC=C1)O", "cid": 12567, "name": "Compound_12567", "mw": 251.33 }, { "smiles": "CC(=O)OOC(=O)C1=CC=CC=C1", "cid": 12568, "name": "Compound_12568", "mw": 180.16 }, { "smiles": "C1=CC=C(C=C1)C(=O)SSC(=O)C2=CC=CC=C2", "cid": 12569, "name": "Compound_12569", "mw": 274.37 }, { "smiles": "CCCC1=CC=CC=C1O", "cid": 12570, "name": "Compound_12570", "mw": 136.19 }, { "smiles": "CCCOC(=O)C(C)C", "cid": 12571, "name": "Compound_12571", "mw": 130.19 }, { "smiles": "CC1=CC(=NN1C(=O)N(C)C)OC(=O)N(C)C", "cid": 12572, "name": "Compound_12572", "mw": 240.26 }, { "smiles": "C1=CC=C(C=C1)P(Cl)Cl", "cid": 12573, "name": "Compound_12573", "mw": 178.99 }, { "smiles": "C1=CC(=CC(=C1)I)[N+](=O)[O-]", "cid": 12574, "name": "Compound_12574", "mw": 249.01 }, { "smiles": "COC1=C(C=C(C=C1)C(=O)O)O", "cid": 12575, "name": "Compound_12575", "mw": 168.15 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N", "cid": 12576, "name": "Compound_12576", "mw": 166.14 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C(=O)O", "cid": 12577, "name": "Compound_12577", "mw": 157.08 }, { "smiles": "CC(C)C1=CC=C(C=C1)C(=O)C", "cid": 12578, "name": "Compound_12578", "mw": 162.23 }, { "smiles": "CC1=NC(=NC(=N1)NC2=CC=C(C=C2)Cl)N", "cid": 12579, "name": "Compound_12579", "mw": 235.68 }, { "smiles": "CCCC1=CC=C(C=C1)O", "cid": 12580, "name": "Compound_12580", "mw": 136.19 }, { "smiles": "C1=CC=C(C=C1)CCC#N", "cid": 12581, "name": "Compound_12581", "mw": 131.18 }, { "smiles": "CCCC=C(CC)C=O", "cid": 12582, "name": "Compound_12582", "mw": 126.2 }, { "smiles": "C1(=NC(=O)NC(=O)N1)N", "cid": 12584, "name": "Compound_12584", "mw": 128.09 }, { "smiles": "CCC=CC", "cid": 12585, "name": "Compound_12585", "mw": 70.14 }, { "smiles": "C1COCO1", "cid": 12586, "name": "Compound_12586", "mw": 74.08 }, { "smiles": "CC(C)CCC(=O)O", "cid": 12587, "name": "Compound_12587", "mw": 116.16 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(C)C", "cid": 12588, "name": "Compound_12588", "mw": 340.59 }, { "smiles": "CCCCCC[N+](=O)[O-]", "cid": 12589, "name": "Compound_12589", "mw": 131.18 }, { "smiles": "C(CCC#N)CCC#N", "cid": 12590, "name": "Compound_12590", "mw": 122.17 }, { "smiles": "CCCCCCCCCCCCCCCCCCC(=O)O", "cid": 12591, "name": "Compound_12591", "mw": 298.51 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC", "cid": 12592, "name": "Compound_12592", "mw": 338.66 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C", "cid": 12594, "name": "Compound_12594", "mw": 368.5 }, { "smiles": "CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2O", "cid": 12595, "name": "Compound_12595", "mw": 270.37 }, { "smiles": "CC1=CC2=C(C3=CC=CC=C3C=C2)C4=CC=CC=C14", "cid": 12596, "name": "Compound_12596", "mw": 242.32 }, { "smiles": "C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O)O", "cid": 12597, "name": "Compound_12597", "mw": 146.14 }, { "smiles": "CCCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C", "cid": 12598, "name": "Compound_12598", "mw": 409.6 }, { "smiles": "C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O", "cid": 12599, "name": "Compound_12599", "mw": 331.23 }, { "smiles": "C([C@H]([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O)O", "cid": 12600, "name": "Compound_12600", "mw": 210.18 }, { "smiles": "C1=CC(=C(C=C1[O-])C(F)(F)F)[N+](=O)[O-].[Na+]", "cid": 12601, "name": "Compound_12601", "mw": 229.09 }, { "smiles": "CN(C)C1=NC(=O)C(O1)C2=CC=CC=C2", "cid": 12602, "name": "Compound_12602", "mw": 204.23 }, { "smiles": "CC[NH+](CC)CCC1=C(C2=C(C=C(C=C2)OCC(=O)OCC)OC1=O)C.[Cl-]", "cid": 12603, "name": "Compound_12603", "mw": 397.9 }, { "smiles": "CCN(CC)CCC1=C(C2=C(C=C(C=C2)OCC(=O)OCC)OC1=O)C", "cid": 12604, "name": "Compound_12604", "mw": 361.44 }, { "smiles": "C1=CC=C2C(=C1)N=C3C=CC(=C(C3=N2)N)N", "cid": 12605, "name": "Compound_12605", "mw": 210.24 }, { "smiles": "C1=CC=C(C(=C1)NC(=O)N)F", "cid": 12606, "name": "Compound_12606", "mw": 154.14 }, { "smiles": "C1=CC2=C(C=C1Cl)NC(=N2)C(F)(F)F", "cid": 12607, "name": "Compound_12607", "mw": 220.58 }, { "smiles": "CP(=O)(C1=CC=CC=C1)F", "cid": 12608, "name": "Compound_12608", "mw": 158.11 }, { "smiles": "C1=CC(=CC(=C1)NC=O)C(F)(F)F", "cid": 12609, "name": "Compound_12609", "mw": 189.14 }, { "smiles": "CCNC1=NC(=NC(=N1)F)NCC", "cid": 12611, "name": "Compound_12611", "mw": 185.21 }, { "smiles": "C1=CC(=CC=C1NC(=O)N)F", "cid": 12612, "name": "Compound_12612", "mw": 154.14 }, { "smiles": "CC(C)CCOC(=O)CC(C)C", "cid": 12613, "name": "Compound_12613", "mw": 172.27 }, { "smiles": "C1CC2CC2CC=C1", "cid": 12614, "name": "Compound_12614", "mw": 108.18 }, { "smiles": "CCCCS(=O)(=O)F", "cid": 12615, "name": "Compound_12615", "mw": 140.18 }, { "smiles": "C(CCS(=O)(=O)F)CF", "cid": 12616, "name": "Compound_12616", "mw": 158.17 }, { "smiles": "CC(C)NC(C)C.C(C(=O)O)(Cl)Cl", "cid": 12617, "name": "Compound_12617", "mw": 230.13 }, { "smiles": "CC[NH2+]CC.[Cl-]", "cid": 12618, "name": "Compound_12618", "mw": 109.6 }, { "smiles": "CCCCCCCF", "cid": 12619, "name": "Compound_12619", "mw": 118.2 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCO", "cid": 12620, "name": "Compound_12620", "mw": 326.61 }, { "smiles": "[B-](F)(F)(F)F.C[N+](C)(C)C", "cid": 12621, "name": "Compound_12621", "mw": 160.95 }, { "smiles": "C[SnH](C)C", "cid": 12623, "name": "Compound_12623", "mw": 164.82 }, { "smiles": "COC(C(Cl)(Cl)Cl)(F)F", "cid": 12624, "name": "Compound_12624", "mw": 199.41 }, { "smiles": "C(C(C(F)(F)F)(F)F)(Cl)Br", "cid": 12625, "name": "Compound_12625", "mw": 247.39 }, { "smiles": "C(=O)(C(C(C(F)(F)F)(F)F)(F)F)N", "cid": 12626, "name": "Compound_12626", "mw": 213.05 }, { "smiles": "CC1[C@@H](C(C([C@H](O1)O[C@@H]2C[C@H]3CCC4C([C@]3([C@@H](C2)O)C)CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)OC)O", "cid": 12627, "name": "Compound_12627", "mw": 550.69 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2", "cid": 12628, "name": "Compound_12628", "mw": 296.39 }, { "smiles": "CCCCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 12629, "name": "Compound_12629", "mw": 416.56 }, { "smiles": "CC[NH+](CC)CCOC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 12630, "name": "Compound_12630", "mw": 348.87 }, { "smiles": "CCN(CC)CCOC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 12631, "name": "Compound_12631", "mw": 312.41 }, { "smiles": "CC1=C2C(=CC=C1)C(=O)CO2", "cid": 12632, "name": "Compound_12632", "mw": 148.16 }, { "smiles": "CC1=C(C(=CC=C1)C)OCC[N+](C)(C)C.[Br-]", "cid": 12633, "name": "Compound_12633", "mw": 288.23 }, { "smiles": "C(#N)C(=C(C#N)C#N)C#N", "cid": 12635, "name": "Compound_12635", "mw": 128.09 }, { "smiles": "CC1=C(C(=C(C=C1)OC(=O)NC)Cl)C", "cid": 12636, "name": "Compound_12636", "mw": 213.66 }, { "smiles": "CC1CCCCN1C", "cid": 12637, "name": "Compound_12637", "mw": 113.2 }, { "smiles": "COC(=O)N1CC1", "cid": 12638, "name": "Compound_12638", "mw": 101.11 }, { "smiles": "CCOC(=O)N1CC1", "cid": 12639, "name": "Compound_12639", "mw": 115.13 }, { "smiles": "CC(C)OC(=O)N1CC1", "cid": 12640, "name": "Compound_12640", "mw": 129.16 }, { "smiles": "CCCCOC(=O)N1CC1", "cid": 12641, "name": "Compound_12641", "mw": 143.19 }, { "smiles": "C=CC(CCl)O", "cid": 12642, "name": "Compound_12642", "mw": 106.55 }, { "smiles": "CCC(CC)C1=CC(=CC=C1)OC(=O)NC", "cid": 12643, "name": "Compound_12643", "mw": 221.3 }, { "smiles": "CCC1=CC(=C(C(=C1Cl)C)Cl)OC(=O)NC", "cid": 12644, "name": "Compound_12644", "mw": 262.14 }, { "smiles": "CCC1=CC(=C(C=C1)C)NC(=O)CN(CC)CC", "cid": 12645, "name": "Compound_12645", "mw": 248.37 }, { "smiles": "CCC1=CC(=C(C=C1)C)NC(=O)CCCN(CC)CC", "cid": 12646, "name": "Compound_12646", "mw": 276.42 }, { "smiles": "C(CO)[C@@H](C(=O)O)N", "cid": 12647, "name": "Compound_12647", "mw": 119.12 }, { "smiles": "CC(C1=CC=CC=C1)Cl", "cid": 12648, "name": "Compound_12648", "mw": 140.61 }, { "smiles": "CC(C)C1=CC=C(C(=O)C=C1)O", "cid": 12649, "name": "Compound_12649", "mw": 164.2 }, { "smiles": "C[C@@](CC1=CC=C(C=C1)O)(C(=O)O)N", "cid": 12650, "name": "Compound_12650", "mw": 195.22 }, { "smiles": "CC1=CC(=CC(=O)O1)OC", "cid": 12651, "name": "Compound_12651", "mw": 140.14 }, { "smiles": "CCC1=NC(=NC(=N1)NC2=CC=C(C=C2)Cl)N", "cid": 12652, "name": "Compound_12652", "mw": 249.71 }, { "smiles": "CC1=CC(=CC(=C1Cl)C)OC(=O)NC", "cid": 12653, "name": "Compound_12653", "mw": 213.66 }, { "smiles": "CCNC1=NC(=NC(=N1)OC)NCC", "cid": 12654, "name": "Compound_12654", "mw": 197.24 }, { "smiles": "CCC(C)C1=CC(=CC=C1)OC(=O)NC", "cid": 12655, "name": "Compound_12655", "mw": 207.27 }, { "smiles": "CN(C)CCC1=CN=CN1", "cid": 12656, "name": "Compound_12656", "mw": 139.2 }, { "smiles": "C1CCCNC(=O)CC1", "cid": 12657, "name": "Compound_12657", "mw": 127.19 }, { "smiles": "CC=C(C)C=CC=C(C)C", "cid": 12658, "name": "Compound_12658", "mw": 136.24 }, { "smiles": "CC=CC(C)C", "cid": 12659, "name": "Compound_12659", "mw": 84.16 }, { "smiles": "C(=NN=O)(N)N", "cid": 12660, "name": "Compound_12660", "mw": 88.07 }, { "smiles": "C=C1CC(=O)O1", "cid": 12661, "name": "Compound_12661", "mw": 84.07 }, { "smiles": "CC1=CC(=O)OC(=C1)C", "cid": 12662, "name": "Compound_12662", "mw": 124.14 }, { "smiles": "C1(=NC(=NC(=N1)F)F)F", "cid": 12664, "name": "Compound_12664", "mw": 135.05 }, { "smiles": "C1CCNC(=O)C1", "cid": 12665, "name": "Compound_12665", "mw": 99.13 }, { "smiles": "C[Si](CCC(F)(F)F)(Cl)Cl", "cid": 12666, "name": "Compound_12666", "mw": 211.09 }, { "smiles": "C(CCC(=O)N)CCF", "cid": 12667, "name": "Compound_12667", "mw": 133.17 }, { "smiles": "C1CC=CCCC=CCCC=C1", "cid": 12668, "name": "Compound_12668", "mw": 162.28 }, { "smiles": "CP(=O)(Cl)Cl", "cid": 12671, "name": "Compound_12671", "mw": 132.91 }, { "smiles": "C=CC(F)(F)F", "cid": 12672, "name": "Compound_12672", "mw": 96.05 }, { "smiles": "CN(C)P(=O)(Cl)Cl", "cid": 12673, "name": "Compound_12673", "mw": 161.96 }, { "smiles": "COC(=O)CC(C(=O)OC)O", "cid": 12674, "name": "Compound_12674", "mw": 162.14 }, { "smiles": "C(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F", "cid": 12675, "name": "Compound_12675", "mw": 288.03 }, { "smiles": "COC(C(F)Br)(F)F", "cid": 12676, "name": "Compound_12676", "mw": 192.96 }, { "smiles": "CCOC(=O)C(C(=O)OCC)C(C(F)(F)F)(C(F)(F)F)O", "cid": 12677, "name": "Compound_12677", "mw": 326.19 }, { "smiles": "CCOC(=O)C(C(=O)C)C(C(F)(F)F)(C(F)(F)F)O", "cid": 12678, "name": "Compound_12678", "mw": 296.16 }, { "smiles": "CN(C)P(=O)(N(C)C)N(C)C", "cid": 12679, "name": "Compound_12679", "mw": 179.2 }, { "smiles": "C(=C(Cl)Cl)(C(C(=O)Cl)(Cl)Cl)Cl", "cid": 12680, "name": "Compound_12680", "mw": 276.76 }, { "smiles": "CC(C)(CCC(=O)O)C(=O)O", "cid": 12681, "name": "Compound_12681", "mw": 160.17 }, { "smiles": "CO[Si](OC)(OC)OC", "cid": 12682, "name": "Compound_12682", "mw": 152.22 }, { "smiles": "CCC(CO)(CO)COCC=C", "cid": 12683, "name": "Compound_12683", "mw": 174.24 }, { "smiles": "CCOP(OCC)OP(=O)(OCC)OCC", "cid": 12684, "name": "Compound_12684", "mw": 274.19 }, { "smiles": "CCOP(=O)(C)OCC", "cid": 12685, "name": "Compound_12685", "mw": 152.13 }, { "smiles": "CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].[Na+].[Cl-]", "cid": 12686, "name": "Compound_12686", "mw": 329.89 }, { "smiles": "CCCC[Sn](CCCC)(Cl)Cl", "cid": 12688, "name": "Compound_12688", "mw": 303.85 }, { "smiles": "CC[As](Br)Br", "cid": 12689, "name": "Compound_12689", "mw": 263.79 }, { "smiles": "C[As](C)C#N", "cid": 12690, "name": "Compound_12690", "mw": 131.01 }, { "smiles": "CC(=C=O)Cl", "cid": 12691, "name": "Compound_12691", "mw": 90.51 }, { "smiles": "C(C(Cl)Cl)Br", "cid": 12692, "name": "Compound_12692", "mw": 177.86 }, { "smiles": "CC(=O)C(=C)Cl", "cid": 12693, "name": "Compound_12693", "mw": 104.54 }, { "smiles": "C(C(=O)N)(Cl)Cl", "cid": 12694, "name": "Compound_12694", "mw": 127.96 }, { "smiles": "C(=O)(C(F)(F)F)C(F)(F)F", "cid": 12695, "name": "Compound_12695", "mw": 166.02 }, { "smiles": "CCC(C)[As](Cl)Cl", "cid": 12697, "name": "Compound_12697", "mw": 202.94 }, { "smiles": "CC(CO)C(C)O", "cid": 12698, "name": "Compound_12698", "mw": 104.15 }, { "smiles": "CN(C(=O)N)N=O", "cid": 12699, "name": "Compound_12699", "mw": 103.08 }, { "smiles": "CC(=C(C)C(=O)C)C", "cid": 12700, "name": "Compound_12700", "mw": 112.17 }, { "smiles": "COC(=O)C(=C(F)F)C(F)(F)F", "cid": 12701, "name": "Compound_12701", "mw": 190.07 }, { "smiles": "CCOC(=O)C(C(=O)OCC)F", "cid": 12702, "name": "Compound_12702", "mw": 178.16 }, { "smiles": "CCN(CC)C(=O)C", "cid": 12703, "name": "Compound_12703", "mw": 115.18 }, { "smiles": "CCN(CC)C(=S)SC", "cid": 12704, "name": "Compound_12704", "mw": 163.31 }, { "smiles": "CC[As](CC)Cl", "cid": 12705, "name": "Compound_12705", "mw": 168.5 }, { "smiles": "C(=O)(NO)NO", "cid": 12706, "name": "Compound_12706", "mw": 92.05 }, { "smiles": "C=COC(=O)CNC(=O)C(F)(F)F", "cid": 12707, "name": "Compound_12707", "mw": 197.11 }, { "smiles": "CCOC(=O)C(=C)Cl", "cid": 12708, "name": "Compound_12708", "mw": 134.56 }, { "smiles": "CCOC(=O)N(C)C", "cid": 12709, "name": "Compound_12709", "mw": 117.15 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Al+3]", "cid": 12710, "name": "Compound_12710", "mw": 871.36 }, { "smiles": "B(OCCC)(OCCC)OCCC", "cid": 12711, "name": "Compound_12711", "mw": 188.08 }, { "smiles": "B(OCCCC)(OCCCC)OCCCC", "cid": 12712, "name": "Compound_12712", "mw": 230.16 }, { "smiles": "CCCCC(CC)COC(=O)C(=C)C", "cid": 12713, "name": "Compound_12713", "mw": 198.31 }, { "smiles": "CCC[As](CC)Cl", "cid": 12714, "name": "Compound_12714", "mw": 182.53 }, { "smiles": "CCC(C)NC(=O)N", "cid": 12715, "name": "Compound_12715", "mw": 116.16 }, { "smiles": "CC(C)OC(=O)C=C", "cid": 12716, "name": "Compound_12716", "mw": 114.14 }, { "smiles": "C(C(=O)O)N(C=O)O", "cid": 12717, "name": "Compound_12717", "mw": 119.08 }, { "smiles": "COC(=O)CSC#N", "cid": 12718, "name": "Compound_12718", "mw": 131.16 }, { "smiles": "CCCCCC(=O)CF", "cid": 12719, "name": "Compound_12719", "mw": 132.18 }, { "smiles": "C=CC#C", "cid": 12720, "name": "Compound_12720", "mw": 52.08 }, { "smiles": "CC=CC(C)(C)C", "cid": 12721, "name": "Compound_12721", "mw": 98.19 }, { "smiles": "C(C(F)(F)F)C(F)(F)F", "cid": 12722, "name": "Compound_12722", "mw": 152.04 }, { "smiles": "CC(C)(C#CC=C)O", "cid": 12723, "name": "Compound_12723", "mw": 110.16 }, { "smiles": "CC(C)CC=C", "cid": 12724, "name": "Compound_12724", "mw": 84.16 }, { "smiles": "CC(C)NC(=O)N", "cid": 12725, "name": "Compound_12725", "mw": 102.14 }, { "smiles": "CCC(C)[Hg]C(C)CC", "cid": 12726, "name": "Compound_12726", "mw": 314.82 }, { "smiles": "CCCC[As](Cl)Cl", "cid": 12727, "name": "Compound_12727", "mw": 202.94 }, { "smiles": "CC[AsH]CC", "cid": 12728, "name": "Compound_12728", "mw": 134.05 }, { "smiles": "CCOC(=O)CCCCCCCCC=C", "cid": 12729, "name": "Compound_12729", "mw": 212.33 }, { "smiles": "CCCCC[As](Cl)Cl", "cid": 12730, "name": "Compound_12730", "mw": 216.97 }, { "smiles": "CCCCC[AsH2]", "cid": 12731, "name": "Compound_12731", "mw": 148.08 }, { "smiles": "CCCCC#C", "cid": 12732, "name": "Compound_12732", "mw": 82.15 }, { "smiles": "CCSCCCl", "cid": 12733, "name": "Compound_12733", "mw": 124.64 }, { "smiles": "CC(C)N=C=NC(C)C", "cid": 12734, "name": "Compound_12734", "mw": 126.2 }, { "smiles": "CCCCCCC(C)N", "cid": 12735, "name": "Compound_12735", "mw": 129.25 }, { "smiles": "C(CCCCCC(=O)O)CCCCC(=O)O", "cid": 12736, "name": "Compound_12736", "mw": 230.3 }, { "smiles": "C(CSCCCl)O", "cid": 12737, "name": "Compound_12737", "mw": 140.64 }, { "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC", "cid": 12738, "name": "Compound_12738", "mw": 683.18 }, { "smiles": "C(CCCF)CCCF", "cid": 12739, "name": "Compound_12739", "mw": 136.19 }, { "smiles": "C(CCCF)CCC=O", "cid": 12740, "name": "Compound_12740", "mw": 132.18 }, { "smiles": "CCCCCCCCC(=O)C", "cid": 12741, "name": "Compound_12741", "mw": 156.27 }, { "smiles": "CCCCCCCCCBr", "cid": 12742, "name": "Compound_12742", "mw": 207.16 }, { "smiles": "CCCCCOCCCCC", "cid": 12743, "name": "Compound_12743", "mw": 158.28 }, { "smiles": "CCCCCCCCCCCBr", "cid": 12744, "name": "Compound_12744", "mw": 235.21 }, { "smiles": "CCCCCCCC=CCCCCCCCCC(=O)O", "cid": 12745, "name": "Compound_12745", "mw": 282.47 }, { "smiles": "CC1=CCCC1", "cid": 12746, "name": "Compound_12746", "mw": 82.15 }, { "smiles": "CC1=NSC=C1", "cid": 12747, "name": "Compound_12747", "mw": 99.16 }, { "smiles": "CC1=CSC=N1", "cid": 12748, "name": "Compound_12748", "mw": 99.16 }, { "smiles": "CC1=NC=CN1", "cid": 12749, "name": "Compound_12749", "mw": 82.11 }, { "smiles": "C1CNCC=C1", "cid": 12750, "name": "Compound_12750", "mw": 83.13 }, { "smiles": "C1CC(C(=O)C1)Cl", "cid": 12751, "name": "Compound_12751", "mw": 118.56 }, { "smiles": "C1=CC=C(C=C1)[SiH3]", "cid": 12752, "name": "Compound_12752", "mw": 108.22 }, { "smiles": "C1=CC=[N+](C=C1)[O-]", "cid": 12753, "name": "Compound_12753", "mw": 95.1 }, { "smiles": "C1=CC=C(C(=C1)Cl)Br", "cid": 12754, "name": "Compound_12754", "mw": 191.45 }, { "smiles": "CN1C=CC=CC1=O", "cid": 12755, "name": "Compound_12755", "mw": 109.13 }, { "smiles": "CCC1CCC(=O)O1", "cid": 12756, "name": "Compound_12756", "mw": 114.14 }, { "smiles": "C=CC1CCCCC1", "cid": 12757, "name": "Compound_12757", "mw": 110.2 }, { "smiles": "C1C(=C(C(=C1Cl)Cl)Cl)Cl", "cid": 12758, "name": "Compound_12758", "mw": 203.88 }, { "smiles": "CC1=CC(=C(N=C1)C)C", "cid": 12759, "name": "Compound_12759", "mw": 121.18 }, { "smiles": "CC1=NC=C(N1)[N+](=O)[O-]", "cid": 12760, "name": "Compound_12760", "mw": 127.1 }, { "smiles": "C1=CC=C(C=C1)[As](Br)Br", "cid": 12761, "name": "Compound_12761", "mw": 311.84 }, { "smiles": "C1=CC=C(C=C1)[As](Cl)Cl", "cid": 12762, "name": "Compound_12762", "mw": 222.93 }, { "smiles": "CC(C)C1CCCCC1", "cid": 12763, "name": "Compound_12763", "mw": 126.24 }, { "smiles": "C1=CN=CC=C1C=NO", "cid": 12764, "name": "Compound_12764", "mw": 122.13 }, { "smiles": "COC1=CC=C(C=C1)S", "cid": 12765, "name": "Compound_12765", "mw": 140.21 }, { "smiles": "C1CCCC(CCC1)O", "cid": 12766, "name": "Compound_12766", "mw": 128.22 }, { "smiles": "C1(=C(C(C1(F)F)(F)F)F)F", "cid": 12767, "name": "Compound_12767", "mw": 162.03 }, { "smiles": "CC12CCC(CC1)(CC2)Br", "cid": 12768, "name": "Compound_12768", "mw": 203.12 }, { "smiles": "CC1=CC(=C(C(=C1)O)C)C", "cid": 12769, "name": "Compound_12769", "mw": 136.19 }, { "smiles": "C1=C(C=C(C(=C1Cl)N)Cl)I", "cid": 12770, "name": "Compound_12770", "mw": 287.92 }, { "smiles": "C1=C(C(=O)C(=CC1=O)Cl)Cl", "cid": 12771, "name": "Compound_12771", "mw": 176.99 }, { "smiles": "CN(C)C1=CC=CC=C1Cl", "cid": 12772, "name": "Compound_12772", "mw": 155.63 }, { "smiles": "C1=CC(=CC(=O)C(=C1)O)N", "cid": 12773, "name": "Compound_12773", "mw": 137.14 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=O", "cid": 12774, "name": "Compound_12774", "mw": 141.08 }, { "smiles": "CCC1=CC(=CC(=C1)C)O", "cid": 12775, "name": "Compound_12775", "mw": 136.19 }, { "smiles": "CCC1=NC(=NC(=N1)Cl)Cl", "cid": 12776, "name": "Compound_12776", "mw": 178.02 }, { "smiles": "CCCC1CCCC(=O)O1", "cid": 12777, "name": "Compound_12777", "mw": 142.2 }, { "smiles": "C1=CN(C=CC1=CN=O)O", "cid": 12778, "name": "Compound_12778", "mw": 138.13 }, { "smiles": "CSSCC1=CC=CC=C1", "cid": 12779, "name": "Compound_12779", "mw": 170.3 }, { "smiles": "CC(=O)CCC1=CC=CO1", "cid": 12780, "name": "Compound_12780", "mw": 138.17 }, { "smiles": "C1=COC(=C1)C=C[N+](=O)[O-]", "cid": 12781, "name": "Compound_12781", "mw": 139.11 }, { "smiles": "CCCCCC1=NCCN1", "cid": 12782, "name": "Compound_12782", "mw": 140.23 }, { "smiles": "C1CCC2(CC1)CCC(=O)O2", "cid": 12783, "name": "Compound_12783", "mw": 154.21 }, { "smiles": "CC1=CC(=C(C(=C1C)C)C)C", "cid": 12784, "name": "Compound_12784", "mw": 148.25 }, { "smiles": "CC1=CC(=C(C(=C1O)C)C)O", "cid": 12785, "name": "Compound_12785", "mw": 152.19 }, { "smiles": "C1=C(C(=C(C(=C1F)F)N)F)F", "cid": 12786, "name": "Compound_12786", "mw": 165.09 }, { "smiles": "CC1=C(C(=CC(=C1O)O)O)O", "cid": 12787, "name": "Compound_12787", "mw": 156.14 }, { "smiles": "CC1=CC(=C(C=C1)[N+](=O)[O-])O", "cid": 12788, "name": "Compound_12788", "mw": 153.14 }, { "smiles": "C1=NC2=NC(=NC(=C2N1)N)F", "cid": 12790, "name": "Compound_12790", "mw": 153.12 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)N)N", "cid": 12791, "name": "Compound_12791", "mw": 150.18 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C(=O)N", "cid": 12792, "name": "Compound_12792", "mw": 156.1 }, { "smiles": "C1=CC=C(C=C1)OP(=O)(O)O", "cid": 12793, "name": "Compound_12793", "mw": 174.09 }, { "smiles": "CCC1=NC(=NC(=N1)Cl)CC", "cid": 12795, "name": "Compound_12795", "mw": 171.63 }, { "smiles": "C1=CC(=CC(=C1)O)NC(=O)N", "cid": 12796, "name": "Compound_12796", "mw": 152.15 }, { "smiles": "C1[C@@H]([C@H]1OC2=CC=CC=C2)N", "cid": 12797, "name": "Compound_12797", "mw": 149.19 }, { "smiles": "CCC1(COC(=O)NC1=O)CC", "cid": 12798, "name": "Compound_12798", "mw": 171.2 }, { "smiles": "C1CCC2(CC1)C(=O)NC(=O)N2", "cid": 12799, "name": "Compound_12799", "mw": 168.2 }, { "smiles": "CC12CC3CC(C1)CC(C3)(C2)C", "cid": 12800, "name": "Compound_12800", "mw": 164.29 }, { "smiles": "C1C2=CC=CC=C2C(=O)OC1=O", "cid": 12801, "name": "Compound_12801", "mw": 162.14 }, { "smiles": "CC(=O)C1=CNC2=CC=CC=C21", "cid": 12802, "name": "Compound_12802", "mw": 159.19 }, { "smiles": "CN(C)C1=CC=CC=C1N(C)C", "cid": 12803, "name": "Compound_12803", "mw": 164.25 }, { "smiles": "C1=CN=CC=C1C2=NN=C(O2)N", "cid": 12804, "name": "Compound_12804", "mw": 162.15 }, { "smiles": "C1=CC=C(C(=C1)CN=C(N)N)F", "cid": 12805, "name": "Compound_12805", "mw": 167.19 }, { "smiles": "C1(=NC(=NC(=N1)N)N)C(F)(F)F", "cid": 12806, "name": "Compound_12806", "mw": 179.1 }, { "smiles": "CC(=CC1=CC=CC=C1)[N+](=O)[O-]", "cid": 12807, "name": "Compound_12807", "mw": 163.18 }, { "smiles": "CCC1=NC(=NC(=N1)OC)OC", "cid": 12809, "name": "Compound_12809", "mw": 169.18 }, { "smiles": "CCCCCC1CCCC(=O)O1", "cid": 12810, "name": "Compound_12810", "mw": 170.25 }, { "smiles": "CC(=O)CC(=O)NC1=NC=CS1", "cid": 12811, "name": "Compound_12811", "mw": 184.22 }, { "smiles": "C1=CC=C(C=C1)CON=C(N)N", "cid": 12812, "name": "Compound_12812", "mw": 165.2 }, { "smiles": "CCCCCCC1CCC(=O)O1", "cid": 12813, "name": "Compound_12813", "mw": 170.25 }, { "smiles": "C1(=C(C(C(C1(Cl)Cl)(Cl)Cl)(Cl)Cl)Cl)Cl", "cid": 12814, "name": "Compound_12814", "mw": 343.68 }, { "smiles": "C1(=C(C(C(C1(F)F)(F)F)(F)F)Cl)Cl", "cid": 12815, "name": "Compound_12815", "mw": 244.95 }, { "smiles": "CN1C(=O)C2(CCCCC2)NC1=O", "cid": 12816, "name": "Compound_12816", "mw": 182.22 }, { "smiles": "CC1CCC2(CC1)C(=O)NC(=O)N2", "cid": 12817, "name": "Compound_12817", "mw": 182.22 }, { "smiles": "CN(C)S(=O)(=O)C1=CC=C(C=C1)Br", "cid": 12818, "name": "Compound_12818", "mw": 264.14 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2C=O)O", "cid": 12819, "name": "Compound_12819", "mw": 172.18 }, { "smiles": "CC(=O)C1=C(C(=C(C=C1)OC)O)O", "cid": 12820, "name": "Compound_12820", "mw": 182.17 }, { "smiles": "CC(=O)C1=CC(=CC=C1)S(=O)(=O)F", "cid": 12821, "name": "Compound_12821", "mw": 202.21 }, { "smiles": "CCOC(=O)NC1C2CC3C1C3C2", "cid": 12822, "name": "Compound_12822", "mw": 181.23 }, { "smiles": "C1=CC=C(C=C1)C=C(C#N)C(=O)N", "cid": 12823, "name": "Compound_12823", "mw": 172.19 }, { "smiles": "CC(CC1=CC=CC=C1)OC(=O)N", "cid": 12825, "name": "Compound_12825", "mw": 179.22 }, { "smiles": "C1=CC=C(C=C1)NC(=O)OCCO", "cid": 12826, "name": "Compound_12826", "mw": 181.19 }, { "smiles": "C1=CC=C(C=C1)CCNS(=O)(=O)N", "cid": 12827, "name": "Compound_12827", "mw": 200.26 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=CC(=O)N", "cid": 12828, "name": "Compound_12828", "mw": 182.13 }, { "smiles": "C1(C(SC(C(S1)(F)F)(F)F)(F)F)(F)F", "cid": 12829, "name": "Compound_12829", "mw": 264.16 }, { "smiles": "C1CCC2(CC1)C(=O)N(C(=O)N2)CO", "cid": 12830, "name": "Compound_12830", "mw": 198.22 }, { "smiles": "C1CCC2(C1)C(=O)N(C(=O)N2)CCO", "cid": 12831, "name": "Compound_12831", "mw": 198.22 }, { "smiles": "CC(CC1=CNC2=C1C(=CC=C2)Cl)N", "cid": 12832, "name": "Compound_12832", "mw": 208.69 }, { "smiles": "CC(CC1=CNC2=C1C=C(C=C2)Cl)N", "cid": 12833, "name": "Compound_12833", "mw": 208.69 }, { "smiles": "CC(CC1=CNC2=C1C=C(C=C2)F)N", "cid": 12834, "name": "Compound_12834", "mw": 192.24 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CCO", "cid": 12835, "name": "Compound_12835", "mw": 191.23 }, { "smiles": "C1=CC=C(C=C1)[As](C2=CC=CC=C2)Cl", "cid": 12836, "name": "Compound_12836", "mw": 264.59 }, { "smiles": "C1CCC(CC1)C(=O)C2=CC=CC=C2", "cid": 12837, "name": "Compound_12837", "mw": 188.27 }, { "smiles": "C1=C(C(=CC(=C1C#N)C#N)C#N)C#N", "cid": 12838, "name": "Compound_12838", "mw": 178.15 }, { "smiles": "CC(CC1=CC=CC=C1Cl)OC(=O)N", "cid": 12839, "name": "Compound_12839", "mw": 213.66 }, { "smiles": "C1OC2=C(O1)C=C(C(=C2)C=O)[N+](=O)[O-]", "cid": 12840, "name": "Compound_12840", "mw": 195.13 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)OCCO", "cid": 12841, "name": "Compound_12841", "mw": 194.27 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=CC(=C2)O", "cid": 12842, "name": "Compound_12842", "mw": 186.21 }, { "smiles": "CC(CC1=CC=C(C=C1)Cl)OC(=O)N", "cid": 12843, "name": "Compound_12843", "mw": 213.66 }, { "smiles": "CCCCCCCC1CCCC(=O)O1", "cid": 12844, "name": "Compound_12844", "mw": 198.31 }, { "smiles": "C1=CC=C(C=C1)OCCON=C(N)N", "cid": 12845, "name": "Compound_12845", "mw": 195.22 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)C)C)CC", "cid": 12847, "name": "Compound_12847", "mw": 212.25 }, { "smiles": "C=CCN1C(=O)NC(=O)C12CCCCC2", "cid": 12848, "name": "Compound_12848", "mw": 208.26 }, { "smiles": "C1CCC2(CC1)C(=O)NC(=O)N2CCO", "cid": 12849, "name": "Compound_12849", "mw": 212.25 }, { "smiles": "C1CCCC2(CC1)C(=O)N(C(=O)N2)CO", "cid": 12850, "name": "Compound_12850", "mw": 212.25 }, { "smiles": "CCC(CC1=CNC2=C1C(=CC=C2)Cl)N", "cid": 12851, "name": "Compound_12851", "mw": 222.72 }, { "smiles": "C1CCC(C1)N2C=NC3=C(N=CN=C32)N", "cid": 12852, "name": "Compound_12852", "mw": 203.25 }, { "smiles": "CC1=C(C(=NN1C2=CC=CC=C2)C)N=O", "cid": 12853, "name": "Compound_12853", "mw": 201.23 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)C(=O)O", "cid": 12854, "name": "Compound_12854", "mw": 198.22 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2", "cid": 12855, "name": "Compound_12855", "mw": 194.24 }, { "smiles": "C1=CC=C2C(=C1)N=C(S2)C3=CC=CC=N3", "cid": 12856, "name": "Compound_12856", "mw": 212.28 }, { "smiles": "CC(C1=CC=C(C=C1)F)NNC(=O)OC", "cid": 12857, "name": "Compound_12857", "mw": 212.22 }, { "smiles": "C1=CC=C(C=C1)C(=O)C=CC2=CC=CO2", "cid": 12858, "name": "Compound_12858", "mw": 198.22 }, { "smiles": "C1(=NC(=NC(=N1)F)C(F)(F)F)C(F)(F)F", "cid": 12859, "name": "Compound_12859", "mw": 235.06 }, { "smiles": "CC(C)C1=CC(=CC(=C1)C(C)C)C(C)C", "cid": 12860, "name": "Compound_12860", "mw": 204.36 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)F)F", "cid": 12861, "name": "Compound_12861", "mw": 208.17 }, { "smiles": "C1=CC=C(C=C1)SC2=NC(=NC(=N2)F)F", "cid": 12862, "name": "Compound_12862", "mw": 225.22 }, { "smiles": "CC(=O)N1C(=O)NC(=O)C12CCCCCC2", "cid": 12863, "name": "Compound_12863", "mw": 224.26 }, { "smiles": "CC1CCC2(CC1)C(=O)NC(=O)N2C(=O)C", "cid": 12864, "name": "Compound_12864", "mw": 224.26 }, { "smiles": "C=CCN1C(=O)C2(CCCCCC2)NC1=O", "cid": 12865, "name": "Compound_12865", "mw": 222.29 }, { "smiles": "C1CCCC2(CC1)C(=O)N(C(=O)N2)CCO", "cid": 12866, "name": "Compound_12866", "mw": 226.28 }, { "smiles": "CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C", "cid": 12867, "name": "Compound_12867", "mw": 220.31 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)C(=O)Cl)Cl)Cl)C(=O)Cl", "cid": 12868, "name": "Compound_12868", "mw": 340.8 }, { "smiles": "CC1=C(C(=C(C(=N1)Cl)C#N)COC)[N+](=O)[O-]", "cid": 12869, "name": "Compound_12869", "mw": 241.63 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)N", "cid": 12870, "name": "Compound_12870", "mw": 231.68 }, { "smiles": "CCNC1=NC(=NC(=N1)C(F)(F)F)NCC", "cid": 12871, "name": "Compound_12871", "mw": 235.21 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=CC=NNC(=O)N", "cid": 12872, "name": "Compound_12872", "mw": 224.18 }, { "smiles": "CC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N", "cid": 12873, "name": "Compound_12873", "mw": 211.27 }, { "smiles": "CC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N", "cid": 12874, "name": "Compound_12874", "mw": 211.27 }, { "smiles": "C1=CC(=CC=C1N)SSC2=CC=C(C=C2)N", "cid": 12875, "name": "Compound_12875", "mw": 248.38 }, { "smiles": "C1=CC=C(C=C1)[I+]C2=CC=CC=C2.[N+](=O)([O-])[O-]", "cid": 12876, "name": "Compound_12876", "mw": 343.12 }, { "smiles": "CC1=CC=C(C=C1)CON=C(N)N.[N+](=O)(O)[O-]", "cid": 12878, "name": "Compound_12878", "mw": 242.23 }, { "smiles": "CC1=CC=C(C=C1)CON=C(N)N", "cid": 12879, "name": "Compound_12879", "mw": 179.22 }, { "smiles": "CN1C(=O)C(C(=O)N(C1=O)C)(CC=C)CC=C", "cid": 12880, "name": "Compound_12880", "mw": 236.27 }, { "smiles": "CN1C(=O)N(C(=O)C12CCCCC2)CC3CO3", "cid": 12881, "name": "Compound_12881", "mw": 238.29 }, { "smiles": "C1=CC=C(C=C1)N2C3=CC=CC=C3C(=O)C2=O", "cid": 12884, "name": "Compound_12884", "mw": 223.23 }, { "smiles": "C1C2=C(C=CC(=C2)Br)C3=CC(=C(C(=C31)Br)N)Br", "cid": 12885, "name": "Compound_12885", "mw": 417.93 }, { "smiles": "CC(=O)NC1=C(C=C(C=C1)C2=CC=CC=C2)F", "cid": 12886, "name": "Compound_12886", "mw": 229.25 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C2=CC(=CC=C2)F", "cid": 12887, "name": "Compound_12887", "mw": 229.25 }, { "smiles": "C1=CC=C(C=C1)C2=NN=C(O2)C3=CC=CC=C3", "cid": 12888, "name": "Compound_12888", "mw": 222.25 }, { "smiles": "C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C(=O)O", "cid": 12889, "name": "Compound_12889", "mw": 258.12 }, { "smiles": "C1=CC=C(C=C1)C(=O)C(C(=O)C2=CC=CC=C2)Br", "cid": 12890, "name": "Compound_12890", "mw": 303.15 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CON=C(N)N", "cid": 12891, "name": "Compound_12891", "mw": 241.29 }, { "smiles": "C1COCCN1C(=S)SSC(=S)N2CCOCC2", "cid": 12892, "name": "Compound_12892", "mw": 324.52 }, { "smiles": "C1=CC=C(C=C1)OC(C(=O)O)OC2=CC=CC=C2", "cid": 12893, "name": "Compound_12893", "mw": 244.25 }, { "smiles": "CC1=C(OC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C", "cid": 12894, "name": "Compound_12894", "mw": 267.31 }, { "smiles": "C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 12896, "name": "Compound_12896", "mw": 242.24 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)C)C)C2=CC=CC=C2", "cid": 12897, "name": "Compound_12897", "mw": 260.29 }, { "smiles": "CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C", "cid": 12898, "name": "Compound_12898", "mw": 347.26 }, { "smiles": "C1=CC2=C(C(=C1)N(CCCl)CCCl)NC(=C2)C(=O)O", "cid": 12899, "name": "Compound_12899", "mw": 301.17 }, { "smiles": "C1=CC=C(C=C1)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O", "cid": 12900, "name": "Compound_12900", "mw": 260.2 }, { "smiles": "COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O", "cid": 12901, "name": "Compound_12901", "mw": 317.33 }, { "smiles": "CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C", "cid": 12902, "name": "Compound_12902", "mw": 262.44 }, { "smiles": "C1=CC=C(C=C1)C(=O)NNC(=O)C2=CC=C(C=C2)F", "cid": 12903, "name": "Compound_12903", "mw": 258.25 }, { "smiles": "C1=CC2=C(C=C1N(CCCl)CCCl)C=C(N2)C(=O)O", "cid": 12904, "name": "Compound_12904", "mw": 301.17 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)ON=C(N)N.[N+](=O)(O)[O-]", "cid": 12906, "name": "Compound_12906", "mw": 304.31 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)ON=C(N)N", "cid": 12907, "name": "Compound_12907", "mw": 241.29 }, { "smiles": "CC(=O)C1=CC=C(C=C1)[C@H](C(CO)NC(=O)C(Cl)Cl)O", "cid": 12908, "name": "Compound_12908", "mw": 320.17 }, { "smiles": "CSC1=NC(=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 12909, "name": "Compound_12909", "mw": 279.37 }, { "smiles": "CCC1=CC(=C(C=C1)F)NC(=O)CCCN(CC)CC", "cid": 12910, "name": "Compound_12910", "mw": 280.39 }, { "smiles": "CCC1=CC(=C(C=C1)Cl)NC(=O)CC(C)N(CC)CC", "cid": 12911, "name": "Compound_12911", "mw": 296.84 }, { "smiles": "C1=CC=C(C=C1)C(=O)NNC2=CC=C(C=CC2=O)N=O", "cid": 12912, "name": "Compound_12912", "mw": 269.26 }, { "smiles": "C1=CC(=O)C(=CC=C1N=O)NNC(=O)C2=CC=NC=C2", "cid": 12913, "name": "Compound_12913", "mw": 270.25 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2", "cid": 12914, "name": "Compound_12914", "mw": 269.3 }, { "smiles": "C=CCN1C(=O)C2(CCCCC2)N(C1=O)C3=CC=CC=C3", "cid": 12915, "name": "Compound_12915", "mw": 284.36 }, { "smiles": "CC1=C(C(=C(C#N)C2=CC=C(C=C2)OC)C=CC1=NO)Cl", "cid": 12917, "name": "Compound_12917", "mw": 300.75 }, { "smiles": "CC1=CC(=CC(=C1O)C)OC2=C(C=C(C=C2I)CCO)I", "cid": 12918, "name": "Compound_12918", "mw": 510.11 }, { "smiles": "CC1=NC(=NC(=N1)OC2=CC=CC=C2)OC3=CC=CC=C3", "cid": 12920, "name": "Compound_12920", "mw": 279.3 }, { "smiles": "CCCCCCCCC1=C(C1)CCCCCCCC(=O)O", "cid": 12921, "name": "Compound_12921", "mw": 294.48 }, { "smiles": "CC1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", "cid": 12922, "name": "Compound_12922", "mw": 306.41 }, { "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)OC)I", "cid": 12923, "name": "Compound_12923", "mw": 641.97 }, { "smiles": "CC1=CC=CC=C1NC(=O)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 12924, "name": "Compound_12924", "mw": 301.34 }, { "smiles": "CCC1=NC(=NC(=N1)OC2=CC=CC=C2)OC3=CC=CC=C3", "cid": 12925, "name": "Compound_12925", "mw": 293.33 }, { "smiles": "C1CN1CCC(=O)NCCCCCCNC(=O)CCN2CC2", "cid": 12926, "name": "Compound_12926", "mw": 310.44 }, { "smiles": "CC(C1=CC=CC=C1)ON=C(N)N.C1CCC(CC1)NS(=O)(=O)O", "cid": 12927, "name": "Compound_12927", "mw": 358.46 }, { "smiles": "CC(C1=CC=CC=C1)ON=C(N)N", "cid": 12928, "name": "Compound_12928", "mw": 179.22 }, { "smiles": "CC(CC1=CC=CC=C1)ON=C(N)N.C1CCC(CC1)NS(=O)(=O)O", "cid": 12929, "name": "Compound_12929", "mw": 372.49 }, { "smiles": "CC(CC1=CC=CC=C1)ON=C(N)N", "cid": 12930, "name": "Compound_12930", "mw": 193.25 }, { "smiles": "COC1=CC=C(C=C1)N2C(=O)N(C(=O)C23CCCCC3)CCO", "cid": 12931, "name": "Compound_12931", "mw": 318.37 }, { "smiles": "CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1", "cid": 12932, "name": "Compound_12932", "mw": 397.52 }, { "smiles": "C1CCC(C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)SN(O)O)Cl", "cid": 12933, "name": "Compound_12933", "mw": 379.89 }, { "smiles": "CCCC1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", "cid": 12935, "name": "Compound_12935", "mw": 334.46 }, { "smiles": "C=CCC1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", "cid": 12936, "name": "Compound_12936", "mw": 332.44 }, { "smiles": "C=CCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 12937, "name": "Compound_12937", "mw": 320.35 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 12938, "name": "Compound_12938", "mw": 336.35 }, { "smiles": "CCC(C)C1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", "cid": 12939, "name": "Compound_12939", "mw": 348.49 }, { "smiles": "CC(C)CC1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", "cid": 12940, "name": "Compound_12940", "mw": 348.49 }, { "smiles": "CCCCC1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", "cid": 12941, "name": "Compound_12941", "mw": 348.49 }, { "smiles": "CCCCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 12942, "name": "Compound_12942", "mw": 336.39 }, { "smiles": "CCCCC[C@@H](C=CC1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O", "cid": 12943, "name": "Compound_12943", "mw": 354.49 }, { "smiles": "CCCC(C)C1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", "cid": 12944, "name": "Compound_12944", "mw": 362.51 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC=N2.COC(CN1C(=O)CCC1=O)C[Hg].O", "cid": 12945, "name": "Compound_12945", "mw": 568.96 }, { "smiles": "COC(CN1C(=O)CCC1=O)C[Hg]", "cid": 12946, "name": "Compound_12946", "mw": 370.78 }, { "smiles": "CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO.OS(=O)(=O)O", "cid": 12947, "name": "Compound_12947", "mw": 433.96 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3CC4CCN3C[C@@H]4C=C)O.OS(=O)(=O)O", "cid": 12948, "name": "Compound_12948", "mw": 422.5 }, { "smiles": "C1CCC(CC1)N2C(=O)C(C(=O)N(C2=O)C3CCCCC3)C4=CC=CC=C4", "cid": 12949, "name": "Compound_12949", "mw": 368.48 }, { "smiles": "CN(C)CCC=C1C2=CC=CC=C2CS(=O)C3=CC=CC=C31", "cid": 12951, "name": "Compound_12951", "mw": 311.45 }, { "smiles": "CC(C(=O)O)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O", "cid": 12952, "name": "Compound_12952", "mw": 414.5 }, { "smiles": "C[C@@]12[C@H](CC[C@@]1(C3CC[C@@]4(C[C@H](CC[C@@]4(C3C[C@H]2O)C=O)O)O)O)C5=CC(=O)OC5", "cid": 12953, "name": "Compound_12953", "mw": 420.5 }, { "smiles": "C[Sn](C)(Cl)Cl", "cid": 12955, "name": "Compound_12955", "mw": 219.69 }, { "smiles": "CC(C)(C)CCl", "cid": 12956, "name": "Compound_12956", "mw": 106.6 }, { "smiles": "CC(C)(C)C(=O)N", "cid": 12957, "name": "Compound_12957", "mw": 101.15 }, { "smiles": "COP(=O)(C)OC", "cid": 12958, "name": "Compound_12958", "mw": 124.08 }, { "smiles": "COP(=S)(OC)S", "cid": 12959, "name": "Compound_12959", "mw": 158.18 }, { "smiles": "CCOP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OCC", "cid": 12960, "name": "Compound_12960", "mw": 506.26 }, { "smiles": "C(C(=O)N)S", "cid": 12961, "name": "Compound_12961", "mw": 91.13 }, { "smiles": "CN(C=O)N", "cid": 12962, "name": "Compound_12962", "mw": 74.08 }, { "smiles": "C(=C(Cl)Br)(F)F", "cid": 12963, "name": "Compound_12963", "mw": 177.37 }, { "smiles": "CC(C=C)C(=O)C", "cid": 12964, "name": "Compound_12964", "mw": 98.14 }, { "smiles": "CCC(=O)N(C)C", "cid": 12965, "name": "Compound_12965", "mw": 101.15 }, { "smiles": "CCOC(=O)C(C(C)C)C(=O)OCC", "cid": 12966, "name": "Compound_12966", "mw": 202.25 }, { "smiles": "CCN(C(=O)N)N=O", "cid": 12967, "name": "Compound_12967", "mw": 117.11 }, { "smiles": "CCCN(CCC)C(=O)SCC", "cid": 12968, "name": "Compound_12968", "mw": 189.32 }, { "smiles": "CCC(C)C=C", "cid": 12969, "name": "Compound_12969", "mw": 84.16 }, { "smiles": "CCC(=C)CC", "cid": 12970, "name": "Compound_12970", "mw": 84.16 }, { "smiles": "C=CC(CCl)Cl", "cid": 12971, "name": "Compound_12971", "mw": 125.0 }, { "smiles": "CCCCCCCCC(C(=O)O)C(=O)O", "cid": 12972, "name": "Compound_12972", "mw": 216.28 }, { "smiles": "CCCC(=O)N(C)C", "cid": 12973, "name": "Compound_12973", "mw": 115.18 }, { "smiles": "CC(=C)C(=O)OC(=O)C(=C)C", "cid": 12974, "name": "Compound_12974", "mw": 154.16 }, { "smiles": "CCCCN(CCCC)C=O", "cid": 12975, "name": "Compound_12975", "mw": 157.26 }, { "smiles": "COC(=O)NC(=O)N", "cid": 12976, "name": "Compound_12976", "mw": 118.09 }, { "smiles": "CCOP(O)OCC", "cid": 12977, "name": "Compound_12977", "mw": 138.1 }, { "smiles": "CCCCCCCCC(=O)OOC(=O)CCCCCCCC", "cid": 12978, "name": "Compound_12978", "mw": 314.47 }, { "smiles": "CCCCCCCC(=O)OOC(=O)CCCCCCC", "cid": 12979, "name": "Compound_12979", "mw": 286.41 }, { "smiles": "COC(=O)C#CC(=O)OC", "cid": 12980, "name": "Compound_12980", "mw": 142.11 }, { "smiles": "CCCCCC(C)OO", "cid": 12981, "name": "Compound_12981", "mw": 132.2 }, { "smiles": "C(CBr)F", "cid": 12982, "name": "Compound_12982", "mw": 126.96 }, { "smiles": "C(CCl)F", "cid": 12983, "name": "Compound_12983", "mw": 82.5 }, { "smiles": "CC(C)(C)CC=C", "cid": 12984, "name": "Compound_12984", "mw": 98.19 }, { "smiles": "CC(=O)NC(C)(C)C", "cid": 12985, "name": "Compound_12985", "mw": 115.18 }, { "smiles": "CCCC(=C)C", "cid": 12986, "name": "Compound_12986", "mw": 84.16 }, { "smiles": "CC(=C)CC=C", "cid": 12987, "name": "Compound_12987", "mw": 82.15 }, { "smiles": "CC(=C)CCO", "cid": 12988, "name": "Compound_12988", "mw": 86.13 }, { "smiles": "CCOCCC(=O)OCC", "cid": 12989, "name": "Compound_12989", "mw": 146.19 }, { "smiles": "CCC=CC(=O)C", "cid": 12990, "name": "Compound_12990", "mw": 98.14 }, { "smiles": "CC#CCO", "cid": 12991, "name": "Compound_12991", "mw": 70.09 }, { "smiles": "CC(=CC=C(C)C)C", "cid": 12992, "name": "Compound_12992", "mw": 110.2 }, { "smiles": "CCC=CC=O", "cid": 12993, "name": "Compound_12993", "mw": 84.12 }, { "smiles": "C(=CC#N)C#N", "cid": 12994, "name": "Compound_12994", "mw": 78.07 }, { "smiles": "C=COCCO", "cid": 12995, "name": "Compound_12995", "mw": 88.11 }, { "smiles": "CCCCCCCCC#C", "cid": 12997, "name": "Compound_12997", "mw": 138.25 }, { "smiles": "C=COCCOCCOC=C", "cid": 12998, "name": "Compound_12998", "mw": 158.2 }, { "smiles": "CCCCCCCCCCOC=C", "cid": 12999, "name": "Compound_12999", "mw": 184.32 }, { "smiles": "CCCCCCCCCCCCCBr", "cid": 13000, "name": "Compound_13000", "mw": 263.26 }, { "smiles": "CCCCCCCCCCCCCCCCCCC#C", "cid": 13001, "name": "Compound_13001", "mw": 278.52 }, { "smiles": "C1C(O1)C=O", "cid": 13002, "name": "Compound_13002", "mw": 72.06 }, { "smiles": "CC1CCCN1", "cid": 13003, "name": "Compound_13003", "mw": 85.15 }, { "smiles": "CC(=O)C1CC1", "cid": 13004, "name": "Compound_13004", "mw": 84.12 }, { "smiles": "CC1C(=O)CCC1=O", "cid": 13005, "name": "Compound_13005", "mw": 112.13 }, { "smiles": "C1CCC(=O)C(=O)C1", "cid": 13006, "name": "Compound_13006", "mw": 112.13 }, { "smiles": "CCN1CCCCC1", "cid": 13007, "name": "Compound_13007", "mw": 113.2 }, { "smiles": "CC1(CCOCO1)C", "cid": 13008, "name": "Compound_13008", "mw": 116.16 }, { "smiles": "CC1CCOC(O1)C", "cid": 13009, "name": "Compound_13009", "mw": 116.16 }, { "smiles": "CC1=C(C(=O)OC1=O)C", "cid": 13010, "name": "Compound_13010", "mw": 126.11 }, { "smiles": "COC1=CC=CC=C1Cl", "cid": 13011, "name": "Compound_13011", "mw": 142.58 }, { "smiles": "C1CCC(C(=O)CC1)Cl", "cid": 13012, "name": "Compound_13012", "mw": 146.62 }, { "smiles": "CCCOC(=O)N1CC1", "cid": 13013, "name": "Compound_13013", "mw": 129.16 }, { "smiles": "C[SiH](C)C1=CC=CC=C1", "cid": 13014, "name": "Compound_13014", "mw": 136.27 }, { "smiles": "C1=CC(=CC(=C1)Cl)C#N", "cid": 13015, "name": "Compound_13015", "mw": 137.57 }, { "smiles": "CSCC1=CC=CC=C1", "cid": 13016, "name": "Compound_13016", "mw": 138.23 }, { "smiles": "C1CCC(CC1)NC=O", "cid": 13017, "name": "Compound_13017", "mw": 127.19 }, { "smiles": "CC1=CC=C(C=C1)C#C", "cid": 13018, "name": "Compound_13018", "mw": 116.16 }, { "smiles": "C1=CC(=CC=C1C#N)O", "cid": 13019, "name": "Compound_13019", "mw": 119.12 }, { "smiles": "C1CC(OC1)CCCO", "cid": 13020, "name": "Compound_13020", "mw": 130.19 }, { "smiles": "CC1=CC(=NC(=N1)N)C", "cid": 13021, "name": "Compound_13021", "mw": 123.16 }, { "smiles": "CC1CCC2=CC=CC=C12", "cid": 13023, "name": "Compound_13023", "mw": 132.21 }, { "smiles": "CC1C=CC2=CC=CC=C12", "cid": 13024, "name": "Compound_13024", "mw": 130.19 }, { "smiles": "CC1=CCC2=CC=CC=C12", "cid": 13025, "name": "Compound_13025", "mw": 130.19 }, { "smiles": "CC1=CC(=CC(=C1O)O)O", "cid": 13026, "name": "Compound_13026", "mw": 140.14 }, { "smiles": "CN1C=CC(=O)C(=C1)C#N", "cid": 13027, "name": "Compound_13027", "mw": 134.14 }, { "smiles": "C=CC(=O)C1=CC=CC=C1", "cid": 13028, "name": "Compound_13028", "mw": 132.16 }, { "smiles": "C[Si](C)(C1=CC=CC=C1)Cl", "cid": 13029, "name": "Compound_13029", "mw": 170.71 }, { "smiles": "CC(=CC1=CC=CC=C1)C", "cid": 13030, "name": "Compound_13030", "mw": 132.21 }, { "smiles": "CC(=O)CC1=CCCCC1", "cid": 13031, "name": "Compound_13031", "mw": 138.21 }, { "smiles": "CC(C)NC1=CC=CC=C1", "cid": 13032, "name": "Compound_13032", "mw": 135.21 }, { "smiles": "C=CCCC1=CC=CC=C1", "cid": 13033, "name": "Compound_13033", "mw": 132.21 }, { "smiles": "CCC1=CC=C(C=C1)CO", "cid": 13034, "name": "Compound_13034", "mw": 136.19 }, { "smiles": "CC1(CCCC(N1)(C)C)C", "cid": 13035, "name": "Compound_13035", "mw": 141.26 }, { "smiles": "CC1=CC(=C(C(=C1)C)C=C)C", "cid": 13036, "name": "Compound_13036", "mw": 146.23 }, { "smiles": "C=COC(=O)C1=CC=CC=C1", "cid": 13037, "name": "Compound_13037", "mw": 148.16 }, { "smiles": "C1=CC=C(C=C1)OP(=O)(Cl)Cl", "cid": 13038, "name": "Compound_13038", "mw": 210.98 }, { "smiles": "C1=CC(=CC(=C1)F)NC(=O)N", "cid": 13039, "name": "Compound_13039", "mw": 154.14 }, { "smiles": "C1(=C(C(=C(C(=C1F)F)F)F)F)N", "cid": 13040, "name": "Compound_13040", "mw": 183.08 }, { "smiles": "C1(=C(C(=C(C(=C1F)F)F)F)F)O", "cid": 13041, "name": "Compound_13041", "mw": 184.06 }, { "smiles": "C1(=C(C(=C(C(=C1F)F)S)F)F)F", "cid": 13042, "name": "Compound_13042", "mw": 200.13 }, { "smiles": "C1CCC(=CC1)C2=CC=CC=C2", "cid": 13043, "name": "Compound_13043", "mw": 158.24 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])CBr)O", "cid": 13044, "name": "Compound_13044", "mw": 232.03 }, { "smiles": "C1CN1C(C(F)(F)F)(C(F)(F)F)O", "cid": 13045, "name": "Compound_13045", "mw": 209.09 }, { "smiles": "CC1=CC(=C(C(=C1)C)S(=O)(=O)Cl)C", "cid": 13046, "name": "Compound_13046", "mw": 218.7 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2CCO", "cid": 13047, "name": "Compound_13047", "mw": 172.23 }, { "smiles": "CC(C(C1=CC=C(C=C1)N)O)[NH2+]C.[Cl-]", "cid": 13048, "name": "Compound_13048", "mw": 216.71 }, { "smiles": "CC(C(C1=CC=C(C=C1)N)O)NC", "cid": 13049, "name": "Compound_13049", "mw": 180.25 }, { "smiles": "CCOC(=O)C(C1=CC=CC=C1)O", "cid": 13050, "name": "Compound_13050", "mw": 180.2 }, { "smiles": "CCCCC=C1C(=C(C(=O)O1)C)C", "cid": 13051, "name": "Compound_13051", "mw": 180.25 }, { "smiles": "C1=CC(=CC(=C1)O)CC(C(=O)O)N", "cid": 13052, "name": "Compound_13052", "mw": 181.19 }, { "smiles": "CC(=CC1=CC=C(C=C1)F)[N+](=O)[O-]", "cid": 13053, "name": "Compound_13053", "mw": 181.17 }, { "smiles": "C1=CC(C(C(C1(F)F)(F)F)(F)F)(F)F", "cid": 13054, "name": "Compound_13054", "mw": 226.07 }, { "smiles": "CC1CCC2(CC1)CC[N+](CC2)(C)C.[I-]", "cid": 13055, "name": "Compound_13055", "mw": 323.26 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2[N+](=O)[O-])N", "cid": 13057, "name": "Compound_13057", "mw": 188.19 }, { "smiles": "C1CC2=CC=CC=C2C3=CC=CC=C31", "cid": 13058, "name": "Compound_13058", "mw": 180.25 }, { "smiles": "CC(C[NH3+])C1=CNC2=C1C=C(C=C2)F.[Cl-]", "cid": 13059, "name": "Compound_13059", "mw": 228.7 }, { "smiles": "CC(CN)C1=CNC2=C1C=C(C=C2)F", "cid": 13060, "name": "Compound_13060", "mw": 192.24 }, { "smiles": "C1=CC=C(C=C1)CC2=CC=CC=C2Br", "cid": 13061, "name": "Compound_13061", "mw": 247.13 }, { "smiles": "C1CN1C(=O)NC=CNC(=O)N2CC2", "cid": 13062, "name": "Compound_13062", "mw": 196.21 }, { "smiles": "CCNC1=NC(=NC(=N1)F)NC(C)C", "cid": 13063, "name": "Compound_13063", "mw": 199.23 }, { "smiles": "C1CCC(=O)OCCCCOC(=O)C1", "cid": 13064, "name": "Compound_13064", "mw": 200.23 }, { "smiles": "CC(C)(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 13065, "name": "Compound_13065", "mw": 196.29 }, { "smiles": "CCCCOS(=O)(=O)C1=CC=C(C=C1)C", "cid": 13066, "name": "Compound_13066", "mw": 228.31 }, { "smiles": "CCOC(=O)CC1=CNC2=CC=CC=C21", "cid": 13067, "name": "Compound_13067", "mw": 203.24 }, { "smiles": "CC1=C2C=CC=CC2=CC3=CC=CC=C13", "cid": 13068, "name": "Compound_13068", "mw": 192.26 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC=CC3=C2N", "cid": 13069, "name": "Compound_13069", "mw": 193.25 }, { "smiles": "CC(=CC1=CC=CC=C1)C2=CC=CC=C2", "cid": 13070, "name": "Compound_13070", "mw": 194.28 }, { "smiles": "COC1=CC=C(C=C1)NC2CCCCC2", "cid": 13071, "name": "Compound_13071", "mw": 205.3 }, { "smiles": "CC(C)(C)C1=CC(=CC=C1)OC(=O)NC", "cid": 13072, "name": "Compound_13072", "mw": 207.27 }, { "smiles": "C1=CC=C(C=C1)C[Hg]CC2=CC=CC=C2", "cid": 13073, "name": "Compound_13073", "mw": 382.86 }, { "smiles": "CN1C(=O)C(C(=O)NC1=O)(CC=C)CC=C", "cid": 13074, "name": "Compound_13074", "mw": 222.24 }, { "smiles": "CCO[Si](C1=CC=CC=C1)(OCC)OCC", "cid": 13075, "name": "Compound_13075", "mw": 240.37 }, { "smiles": "CC1=C2C=CC=CC2=C(C3=CC=CC=C13)C", "cid": 13076, "name": "Compound_13076", "mw": 206.29 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2CCCC(=O)O", "cid": 13077, "name": "Compound_13077", "mw": 214.26 }, { "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)Cl)Cl", "cid": 13078, "name": "Compound_13078", "mw": 271.57 }, { "smiles": "C1=CC=C(C(=C1)NNC2=CC(=CC=C2)Cl)Cl", "cid": 13079, "name": "Compound_13079", "mw": 253.13 }, { "smiles": "C1CCN(C1)CCOCC(C2=CC=CC=C2)O", "cid": 13080, "name": "Compound_13080", "mw": 235.33 }, { "smiles": "CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl", "cid": 13081, "name": "Compound_13081", "mw": 342.88 }, { "smiles": "C=CCC1C(=O)NC(=O)N(C1=O)C2=CC=CC=C2", "cid": 13082, "name": "Compound_13082", "mw": 244.25 }, { "smiles": "C1CC2=C(C=C(C=C2)Cl)C(=O)C1C3=CN=CC=C3", "cid": 13083, "name": "Compound_13083", "mw": 257.72 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)O)C(=O)O", "cid": 13084, "name": "Compound_13084", "mw": 242.23 }, { "smiles": "C1=CC=C(C=C1)C(=O)NNC(=O)C2=CC=CC=C2", "cid": 13085, "name": "Compound_13085", "mw": 240.26 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)N", "cid": 13086, "name": "Compound_13086", "mw": 240.31 }, { "smiles": "CCC1=CC(=C(C=C1)F)NC(=O)CN(CC)CC", "cid": 13087, "name": "Compound_13087", "mw": 252.33 }, { "smiles": "CCOC(=O)N(C)N=CC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 13088, "name": "Compound_13088", "mw": 251.24 }, { "smiles": "C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl", "cid": 13089, "name": "Compound_13089", "mw": 354.49 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4)[N+](=O)[O-])C=C2", "cid": 13090, "name": "Compound_13090", "mw": 247.25 }, { "smiles": "C1=CC=C(C=C1)C2C3=CC=CC=C3C4=CC=CC=C24", "cid": 13091, "name": "Compound_13091", "mw": 242.32 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC(=C4)N", "cid": 13092, "name": "Compound_13092", "mw": 243.31 }, { "smiles": "C1=CC(=CC(=C1)C(F)(F)F)CC(COC(=O)N)O", "cid": 13095, "name": "Compound_13095", "mw": 263.21 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OC(=O)OCC(Cl)(Cl)Cl", "cid": 13096, "name": "Compound_13096", "mw": 326.56 }, { "smiles": "C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 13097, "name": "Compound_13097", "mw": 278.29 }, { "smiles": "C1(SC(S1)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F", "cid": 13098, "name": "Compound_13098", "mw": 364.18 }, { "smiles": "COC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC", "cid": 13099, "name": "Compound_13099", "mw": 270.28 }, { "smiles": "CC(=O)C1=CC=C(C=C1)CCC2=CC=C(C=C2)C(=O)C", "cid": 13100, "name": "Compound_13100", "mw": 266.34 }, { "smiles": "CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2", "cid": 13101, "name": "Compound_13101", "mw": 268.4 }, { "smiles": "CCCCCCCCCCCC[NH+]1CCC2(C1)CCCCC2.[Cl-]", "cid": 13103, "name": "Compound_13103", "mw": 344.03 }, { "smiles": "CCCCCCCCCCCCN1CCC2(C1)CCCCC2", "cid": 13104, "name": "Compound_13104", "mw": 307.57 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2C3=C(C4=CC=CC=C4C=C3)N)N", "cid": 13105, "name": "Compound_13105", "mw": 284.36 }, { "smiles": "C1=CC=C(C=C1)C(=C(C2=CC=CC=C2F)Br)C3=CC=CC=C3", "cid": 13106, "name": "Compound_13106", "mw": 353.23 }, { "smiles": "C1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)Cl)Br)C3=CC=CC=C3", "cid": 13107, "name": "Compound_13107", "mw": 369.69 }, { "smiles": "CC[C@@]1(CC[C@@H]2C1(CC[C@H]3C2CCC4=CC(=O)CCC34)CC)O", "cid": 13108, "name": "Compound_13108", "mw": 316.49 }, { "smiles": "CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34", "cid": 13109, "name": "Compound_13109", "mw": 312.45 }, { "smiles": "CCCCCCCCCCCC[N+]1(CCC2(C1)CCCCC2)C.[I-]", "cid": 13110, "name": "Compound_13110", "mw": 449.51 }, { "smiles": "COP(=O)(OC1=CC=C(C=C1)[N+](=O)[O-])OC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 13112, "name": "Compound_13112", "mw": 354.21 }, { "smiles": "CCN(CC)CCC(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl", "cid": 13113, "name": "Compound_13113", "mw": 360.91 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4C)N", "cid": 13116, "name": "Compound_13116", "mw": 348.36 }, { "smiles": "C1=CC=C(C=C1)C(=C(C2=CC(=CC=C2)C(F)(F)F)Br)C3=CC=CC=C3", "cid": 13117, "name": "Compound_13117", "mw": 403.24 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=CC(=NN=C(N)N)C=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 13118, "name": "Compound_13118", "mw": 360.29 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3CC4CCN3C[C@@H]4C=C)O.COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3CC4CCN3C[C@@H]4C=C)O.OS(=O)(=O)O", "cid": 13119, "name": "Compound_13119", "mw": 746.93 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1)C([C@@H]3CC4CCN3CC4C=C)O", "cid": 13120, "name": "Compound_13120", "mw": 324.42 }, { "smiles": "C[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O[Si](C)(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 13121, "name": "Compound_13121", "mw": 410.67 }, { "smiles": "CC(=O)NCC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=C3", "cid": 13122, "name": "Compound_13122", "mw": 396.51 }, { "smiles": "C[NH+](C)CCOCCOC(C1=CC=CC=C1)C2=CC=CC=C2C(F)(F)F.C(=O)(C(=O)[O-])O", "cid": 13123, "name": "Compound_13123", "mw": 457.45 }, { "smiles": "CN(C)CCOCCOC(C1=CC=CC=C1)C2=CC=CC=C2C(F)(F)F", "cid": 13124, "name": "Compound_13124", "mw": 367.41 }, { "smiles": "CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)C", "cid": 13125, "name": "Compound_13125", "mw": 416.56 }, { "smiles": "CC12CCC3C(C1CCC2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CCC34C", "cid": 13126, "name": "Compound_13126", "mw": 414.59 }, { "smiles": "C[As](=O)(C)[O-].C[As](=O)(C)[O-].[Mg+2]", "cid": 13127, "name": "Compound_13127", "mw": 298.28 }, { "smiles": "CC(C)(CN)N", "cid": 13128, "name": "Compound_13128", "mw": 88.15 }, { "smiles": "C(C(F)(F)F)F", "cid": 13129, "name": "Compound_13129", "mw": 102.03 }, { "smiles": "COP(=O)(O)O", "cid": 13130, "name": "Compound_13130", "mw": 112.02 }, { "smiles": "CC(C(Cl)(Cl)Cl)Cl", "cid": 13131, "name": "Compound_13131", "mw": 181.88 }, { "smiles": "C(C(F)(Cl)Cl)(F)F", "cid": 13132, "name": "Compound_13132", "mw": 152.93 }, { "smiles": "C(C(C#N)(Cl)Cl)Cl", "cid": 13133, "name": "Compound_13133", "mw": 158.41 }, { "smiles": "COP(=O)(O)OC", "cid": 13134, "name": "Compound_13134", "mw": 126.05 }, { "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Bi+3]", "cid": 13135, "name": "Compound_13135", "mw": 398.08 }, { "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]", "cid": 13136, "name": "Compound_13136", "mw": 498.43 }, { "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Sr+2]", "cid": 13137, "name": "Compound_13137", "mw": 277.73 }, { "smiles": "CCCCP(=O)(CCCC)CCCC", "cid": 13138, "name": "Compound_13138", "mw": 218.32 }, { "smiles": "CCOP(=O)(OCC)Cl", "cid": 13139, "name": "Compound_13139", "mw": 172.55 }, { "smiles": "C=CC(=O)Cl", "cid": 13140, "name": "Compound_13140", "mw": 90.51 }, { "smiles": "C(C(=O)[O-])S.C(C(=O)[O-])S.[Ca+2]", "cid": 13141, "name": "Compound_13141", "mw": 222.3 }, { "smiles": "CC(C(=O)C)Br", "cid": 13142, "name": "Compound_13142", "mw": 151.0 }, { "smiles": "CC(=C)C(=O)C", "cid": 13143, "name": "Compound_13143", "mw": 84.12 }, { "smiles": "CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]", "cid": 13144, "name": "Compound_13144", "mw": 218.22 }, { "smiles": "CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Cu+2]", "cid": 13145, "name": "Compound_13145", "mw": 241.69 }, { "smiles": "CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Hg+2]", "cid": 13146, "name": "Compound_13146", "mw": 378.73 }, { "smiles": "C(=O)(C(=O)[O-])[O-].[Cr+2]", "cid": 13147, "name": "Compound_13147", "mw": 140.01 }, { "smiles": "C(=O)(C(=O)[O-])[O-].[Cu+2]", "cid": 13148, "name": "Compound_13148", "mw": 151.56 }, { "smiles": "C(=O)(C(=O)[O-])[O-].[Sn+2]", "cid": 13149, "name": "Compound_13149", "mw": 206.73 }, { "smiles": "CC(C)(C)C(=O)C(=O)O", "cid": 13150, "name": "Compound_13150", "mw": 130.14 }, { "smiles": "CC(C(C(Cl)(Cl)Cl)O)N", "cid": 13151, "name": "Compound_13151", "mw": 192.47 }, { "smiles": "CC(C)(C)C(=O)C(C)(C)C", "cid": 13152, "name": "Compound_13152", "mw": 142.24 }, { "smiles": "C(=C(Cl)Cl)(C(=O)Cl)Cl", "cid": 13153, "name": "Compound_13153", "mw": 193.84 }, { "smiles": "[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[Al+3].[Al+3]", "cid": 13154, "name": "Compound_13154", "mw": 498.17 }, { "smiles": "[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[Cu+2]", "cid": 13155, "name": "Compound_13155", "mw": 211.62 }, { "smiles": "CCC(=O)CBr", "cid": 13156, "name": "Compound_13156", "mw": 151.0 }, { "smiles": "CCCN(C(=O)N)N=O", "cid": 13157, "name": "Compound_13157", "mw": 131.13 }, { "smiles": "C(C(C(=O)[O-])O)C(=O)[O-].[Pb+2]", "cid": 13158, "name": "Compound_13158", "mw": 339.27 }, { "smiles": "CCC(=CC)CC", "cid": 13159, "name": "Compound_13159", "mw": 98.19 }, { "smiles": "C=NNC(CCC(=O)O)C(=O)O", "cid": 13160, "name": "Compound_13160", "mw": 174.16 }, { "smiles": "CCCCCCCC(=O)CCCCCCC", "cid": 13162, "name": "Compound_13162", "mw": 226.4 }, { "smiles": "CCOC(=O)CCCC(=O)OCC", "cid": 13163, "name": "Compound_13163", "mw": 188.22 }, { "smiles": "CCCCCCCC(=O)OC=C", "cid": 13164, "name": "Compound_13164", "mw": 170.25 }, { "smiles": "C=CC(=O)OCCO", "cid": 13165, "name": "Compound_13165", "mw": 116.12 }, { "smiles": "CCCCCC(C#C)O", "cid": 13166, "name": "Compound_13166", "mw": 126.2 }, { "smiles": "C(S(=O)(=O)[O-])S(=O)(=O)[O-].[Ca+2]", "cid": 13167, "name": "Compound_13167", "mw": 214.23 }, { "smiles": "CN(CC(F)(F)F)N=O", "cid": 13168, "name": "Compound_13168", "mw": 142.08 }, { "smiles": "CC(C)[NH2+]C(C)C.[Cl-]", "cid": 13169, "name": "Compound_13169", "mw": 137.65 }, { "smiles": "C(CO)C(CCO)OP(=O)([O-])[O-].C(C(COP(=O)([O-])[O-])O)O.[Na+].[Na+].[Na+].[Na+]", "cid": 13170, "name": "Compound_13170", "mw": 460.13 }, { "smiles": "C(CO)C(CCO)OP(=O)(O)O", "cid": 13171, "name": "Compound_13171", "mw": 200.13 }, { "smiles": "CCOC(=O)C(C)NC(=O)C=[N+]=[N-]", "cid": 13172, "name": "Compound_13172", "mw": 185.18 }, { "smiles": "CCCC(=O)OC(C)CC", "cid": 13174, "name": "Compound_13174", "mw": 144.21 }, { "smiles": "CCCCCC(=O)CCCC", "cid": 13175, "name": "Compound_13175", "mw": 156.27 }, { "smiles": "CC(=C)C#CC=C", "cid": 13176, "name": "Compound_13176", "mw": 92.14 }, { "smiles": "CC(=O)C=CC(=O)C", "cid": 13177, "name": "Compound_13177", "mw": 112.13 }, { "smiles": "C(C(=O)NN)NC(=O)C=[N+]=[N-]", "cid": 13178, "name": "Compound_13178", "mw": 157.13 }, { "smiles": "C(C=CCBr)Br", "cid": 13180, "name": "Compound_13180", "mw": 213.9 }, { "smiles": "C=CCCCO", "cid": 13181, "name": "Compound_13181", "mw": 86.13 }, { "smiles": "C(C#CCCl)Cl", "cid": 13182, "name": "Compound_13182", "mw": 122.98 }, { "smiles": "CCN=NCC", "cid": 13183, "name": "Compound_13183", "mw": 86.14 }, { "smiles": "CCCCCCC(Cl)Cl", "cid": 13184, "name": "Compound_13184", "mw": 169.09 }, { "smiles": "C(CCCCCCC(=O)O)CCCCCC(=O)O", "cid": 13185, "name": "Compound_13185", "mw": 258.36 }, { "smiles": "C(CCl)[NH2+]CCCl.[Cl-]", "cid": 13186, "name": "Compound_13186", "mw": 178.49 }, { "smiles": "CCCCCCCC(=O)C", "cid": 13187, "name": "Compound_13187", "mw": 142.24 }, { "smiles": "C(CCCCl)CCC(=O)O", "cid": 13188, "name": "Compound_13188", "mw": 164.63 }, { "smiles": "CCCCCCCCC(Cl)Cl", "cid": 13189, "name": "Compound_13189", "mw": 197.15 }, { "smiles": "CCCCCCCCCC=C", "cid": 13190, "name": "Compound_13190", "mw": 154.3 }, { "smiles": "C(CCCCCl)CCCCCl", "cid": 13191, "name": "Compound_13191", "mw": 197.15 }, { "smiles": "C(CCCN=C=O)CCN=C=O", "cid": 13192, "name": "Compound_13192", "mw": 168.2 }, { "smiles": "CCCCCCCCCCCCCCl", "cid": 13193, "name": "Compound_13193", "mw": 218.81 }, { "smiles": "CC1=CN=CN1", "cid": 13195, "name": "Compound_13195", "mw": 82.11 }, { "smiles": "C1CSC(=S)S1", "cid": 13196, "name": "Compound_13196", "mw": 136.27 }, { "smiles": "C[C@@H]1CCCC1C", "cid": 13197, "name": "Compound_13197", "mw": 98.19 }, { "smiles": "C1CC=CC(C1)O", "cid": 13198, "name": "Compound_13198", "mw": 98.14 }, { "smiles": "C1CCC(CC1)P", "cid": 13199, "name": "Compound_13199", "mw": 116.14 }, { "smiles": "C1=CC2C=CC1C2O", "cid": 13200, "name": "Compound_13200", "mw": 108.14 }, { "smiles": "CC(C)C1OCCO1", "cid": 13201, "name": "Compound_13201", "mw": 116.16 }, { "smiles": "C1CCC(C(C1)Cl)Cl", "cid": 13202, "name": "Compound_13202", "mw": 153.05 }, { "smiles": "C1CCC(=O)C(C1)Cl", "cid": 13203, "name": "Compound_13203", "mw": 132.59 }, { "smiles": "CC1CCCC(=O)O1", "cid": 13204, "name": "Compound_13204", "mw": 114.14 }, { "smiles": "CC1=C(C=CC=C1N)N", "cid": 13205, "name": "Compound_13205", "mw": 122.17 }, { "smiles": "CC1=CC=C(O1)[N+](=O)[O-]", "cid": 13206, "name": "Compound_13206", "mw": 127.1 }, { "smiles": "CC(=O)C1CCCCC1", "cid": 13207, "name": "Compound_13207", "mw": 126.2 }, { "smiles": "CC1=NC(=NC(=N1)C)C", "cid": 13208, "name": "Compound_13208", "mw": 123.16 }, { "smiles": "C1(=NC(=NC(=N1)F)N)N", "cid": 13209, "name": "Compound_13209", "mw": 129.1 }, { "smiles": "CCC12COP(OC1)OC2", "cid": 13210, "name": "Compound_13210", "mw": 162.12 }, { "smiles": "CC1=C2CCCC2=CC=C1", "cid": 13211, "name": "Compound_13211", "mw": 132.21 }, { "smiles": "CC1CC2=CC=CC=C2C1", "cid": 13213, "name": "Compound_13213", "mw": 132.21 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])[O-].[Na+]", "cid": 13214, "name": "Compound_13214", "mw": 161.09 }, { "smiles": "C1CCC2CC(CCC2C1)O", "cid": 13216, "name": "Compound_13216", "mw": 154.25 }, { "smiles": "C1=CC=C(C=C1)C2=NN=CO2", "cid": 13217, "name": "Compound_13217", "mw": 146.15 }, { "smiles": "C1=CC(=CC=C1S(=O)(=O)N)I", "cid": 13218, "name": "Compound_13218", "mw": 283.09 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 13219, "name": "Compound_13219", "mw": 158.07 }, { "smiles": "CC1(CC(=O)CC(N1)(C)C)C", "cid": 13220, "name": "Compound_13220", "mw": 155.24 }, { "smiles": "CC1(C2CCC(C2)C1(C)NC)C.Cl", "cid": 13221, "name": "Compound_13221", "mw": 203.76 }, { "smiles": "CC(C)(C1=CC=CC=C1)C(=O)O", "cid": 13222, "name": "Compound_13222", "mw": 164.2 }, { "smiles": "C1C2C=CC1C3C2C(=O)OC3=O", "cid": 13223, "name": "Compound_13223", "mw": 164.16 }, { "smiles": "CC1=NC2=C(C=CC=C2O)C=C1", "cid": 13224, "name": "Compound_13224", "mw": 159.19 }, { "smiles": "CN1C(=O)N(C(=O)N(C1=O)C)C", "cid": 13225, "name": "Compound_13225", "mw": 171.16 }, { "smiles": "CN(C)C(C#N)C1=CC=CC=C1", "cid": 13227, "name": "Compound_13227", "mw": 160.22 }, { "smiles": "CCN(CCBr)C1=CC=CC=C1", "cid": 13228, "name": "Compound_13228", "mw": 228.13 }, { "smiles": "C1CCC(CC1)C2=CC=CC=C2", "cid": 13229, "name": "Compound_13229", "mw": 160.26 }, { "smiles": "C=CC1=CC2=CC=CC=C2C=C1", "cid": 13230, "name": "Compound_13230", "mw": 154.21 }, { "smiles": "C1=C(C=C(C(=C1Br)N)Br)[N+](=O)[O-]", "cid": 13231, "name": "Compound_13231", "mw": 295.92 }, { "smiles": "CC1CC(OC(O1)C)OC(=O)C", "cid": 13232, "name": "Compound_13232", "mw": 174.2 }, { "smiles": "CC1(SC(SC(S1)(C)C)(C)C)C", "cid": 13233, "name": "Compound_13233", "mw": 222.44 }, { "smiles": "CCC(C)(C1=CC=CC=C1)C(=O)O", "cid": 13234, "name": "Compound_13234", "mw": 178.23 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)C(=O)O", "cid": 13235, "name": "Compound_13235", "mw": 180.25 }, { "smiles": "C1(=C(C(=C(C(=C1F)F)F)F)F)NN", "cid": 13236, "name": "Compound_13236", "mw": 198.09 }, { "smiles": "CC1=CC2=C(C=C1)C=C(C(=C2)C)C", "cid": 13237, "name": "Compound_13237", "mw": 170.25 }, { "smiles": "CC1=CC=C(C=C1)NC(=O)N2CC2", "cid": 13238, "name": "Compound_13238", "mw": 176.22 }, { "smiles": "C1CCC(CC1)PC2CCCCC2", "cid": 13239, "name": "Compound_13239", "mw": 198.29 }, { "smiles": "CN(C(=N)N)OCC1=CC=CC=C1.Cl", "cid": 13240, "name": "Compound_13240", "mw": 215.68 }, { "smiles": "CN(C(=N)N)OCC1=CC=CC=C1", "cid": 13241, "name": "Compound_13241", "mw": 179.22 }, { "smiles": "CCCCCC=CC1=CC=CC=C1", "cid": 13242, "name": "Compound_13242", "mw": 174.29 }, { "smiles": "CC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 13243, "name": "Compound_13243", "mw": 181.15 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=C[N+](=O)[O-]", "cid": 13244, "name": "Compound_13244", "mw": 184.11 }, { "smiles": "COC1=CC=C(C=C1)C=CC(=O)O", "cid": 13245, "name": "Compound_13245", "mw": 178.19 }, { "smiles": "C1CCCCCC(=O)CCCCC1", "cid": 13246, "name": "Compound_13246", "mw": 182.31 }, { "smiles": "CC(=O)OC1=CC=CC2=CC=CC=C21", "cid": 13247, "name": "Compound_13247", "mw": 186.21 }, { "smiles": "CN(C)CC1=CNC2=C1C=C(C=C2)Br", "cid": 13249, "name": "Compound_13249", "mw": 253.14 }, { "smiles": "CCOC(=O)C1=CC(=C(C(=C1)O)O)O", "cid": 13250, "name": "Compound_13250", "mw": 198.17 }, { "smiles": "CC1=CC(=CC(=C1N)C)OC(=O)NC", "cid": 13252, "name": "Compound_13252", "mw": 194.23 }, { "smiles": "C1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", "cid": 13253, "name": "Compound_13253", "mw": 202.68 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)O", "cid": 13254, "name": "Compound_13254", "mw": 186.21 }, { "smiles": "C1=CC=C(C=C1)CSC2=CC=CC=C2", "cid": 13255, "name": "Compound_13255", "mw": 200.31 }, { "smiles": "CC1=C2C(=CC=C1)C=CC3=CC=CC=C32", "cid": 13256, "name": "Compound_13256", "mw": 192.26 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", "cid": 13257, "name": "Compound_13257", "mw": 192.26 }, { "smiles": "CC1=CC2=C(C=C1)C=CC3=CC=CC=C32", "cid": 13258, "name": "Compound_13258", "mw": 192.26 }, { "smiles": "CC(C)(CC1=CNC2=C1C=C(C=C2)Br)N", "cid": 13259, "name": "Compound_13259", "mw": 267.17 }, { "smiles": "CC(C)(CC1=CNC2=C1C=C(C=C2)Cl)N", "cid": 13260, "name": "Compound_13260", "mw": 222.72 }, { "smiles": "CC(=O)OCCC1=CC=CC=C1[N+](=O)[O-]", "cid": 13261, "name": "Compound_13261", "mw": 209.2 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)OC(=O)C=C2", "cid": 13262, "name": "Compound_13262", "mw": 203.2 }, { "smiles": "CCNC1=NC(=NC(=N1)SC)NC(C)C", "cid": 13263, "name": "Compound_13263", "mw": 227.34 }, { "smiles": "COC1=CC=C(C=C1)CC2=CC=CC=C2", "cid": 13264, "name": "Compound_13264", "mw": 198.27 }, { "smiles": "C1=CC=C(C=C1)C=CC2=CC=C(C=C2)N", "cid": 13265, "name": "Compound_13265", "mw": 195.26 }, { "smiles": "C1=CC=C(C=C1)CCN=C(N)N=C(N)N.Cl", "cid": 13266, "name": "Compound_13266", "mw": 241.73 }, { "smiles": "CC1C(=O)NC(=O)N(C1=O)C2CCCCC2", "cid": 13267, "name": "Compound_13267", "mw": 224.26 }, { "smiles": "CC1=C(C(=O)NC(=O)N1)N(CCF)CCCl", "cid": 13268, "name": "Compound_13268", "mw": 249.67 }, { "smiles": "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3O2)O", "cid": 13269, "name": "Compound_13269", "mw": 211.22 }, { "smiles": "CCC(C)NC1=NC(=NC(=N1)NCC)SC", "cid": 13270, "name": "Compound_13270", "mw": 241.36 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 13271, "name": "Compound_13271", "mw": 214.22 }, { "smiles": "COC(=O)C(=CC1=CC=C(O1)[N+](=O)[O-])C#N", "cid": 13272, "name": "Compound_13272", "mw": 222.16 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=CC2=NNC(=O)O2", "cid": 13273, "name": "Compound_13273", "mw": 223.14 }, { "smiles": "C1=CC=C(C=C1)CCCON=C(N)N.[N+](=O)(O)[O-]", "cid": 13274, "name": "Compound_13274", "mw": 256.26 }, { "smiles": "C1=CC=C(C=C1)CCCON=C(N)N", "cid": 13275, "name": "Compound_13275", "mw": 193.25 }, { "smiles": "CCC1C(=O)NC(=O)N(C1=O)C2CCCCC2", "cid": 13276, "name": "Compound_13276", "mw": 238.29 }, { "smiles": "C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CN=CC=C3", "cid": 13278, "name": "Compound_13278", "mw": 223.23 }, { "smiles": "CC1=CN(C(=O)N=C1N)[C@H]2CC([C@H](O2)CO)O", "cid": 13279, "name": "Compound_13279", "mw": 241.25 }, { "smiles": "CCN(C1=CC=C(C=C1)S(=O)(=O)N)C(=O)CCl", "cid": 13280, "name": "Compound_13280", "mw": 276.74 }, { "smiles": "CCOC(=O)CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]", "cid": 13281, "name": "Compound_13281", "mw": 237.21 }, { "smiles": "C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2", "cid": 13282, "name": "Compound_13282", "mw": 250.19 }, { "smiles": "CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N", "cid": 13283, "name": "Compound_13283", "mw": 226.32 }, { "smiles": "CN(C)C1=CC=C(C=C1)C=CC2=CC=CC=C2", "cid": 13284, "name": "Compound_13284", "mw": 223.32 }, { "smiles": "CC(C)C1C(=O)NC(=O)N(C1=O)C2CCCCC2", "cid": 13285, "name": "Compound_13285", "mw": 252.31 }, { "smiles": "C(CO)N1C(=O)N(C(=O)N(C1=O)CCO)CCO", "cid": 13286, "name": "Compound_13286", "mw": 261.23 }, { "smiles": "C1=CC2=C(C=C1Cl)C=C(C(=O)O2)C3=CC=NC=C3", "cid": 13287, "name": "Compound_13287", "mw": 257.68 }, { "smiles": "C1=CC(=CC(=C1)O)C=NNC(=O)C2=CC=NC=C2", "cid": 13288, "name": "Compound_13288", "mw": 241.25 }, { "smiles": "CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C", "cid": 13289, "name": "Compound_13289", "mw": 251.28 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)NCCCOC)SC", "cid": 13290, "name": "Compound_13290", "mw": 271.39 }, { "smiles": "CC(C)NC(=NC(C)C)NOCC1=CC=CC=C1.Cl", "cid": 13291, "name": "Compound_13291", "mw": 285.82 }, { "smiles": "CC(C)NC(=NC(C)C)NOCC1=CC=CC=C1", "cid": 13292, "name": "Compound_13292", "mw": 249.36 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C=CC2=CC=CC=C2", "cid": 13293, "name": "Compound_13293", "mw": 237.3 }, { "smiles": "CCC(C)C1C(=O)NC(=O)N(C1=O)C2CCCCC2", "cid": 13294, "name": "Compound_13294", "mw": 266.34 }, { "smiles": "COC1=CC2=C(C=C1)C(=CC(=O)O2)C3=CC=NC=C3", "cid": 13295, "name": "Compound_13295", "mw": 253.26 }, { "smiles": "CCS(=O)(=O)C1=CC=C(C2=CC=CC=C21)S(=O)(=O)N", "cid": 13296, "name": "Compound_13296", "mw": 299.37 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O", "cid": 13297, "name": "Compound_13297", "mw": 248.29 }, { "smiles": "CC(=O)N(C1=CC=C(C=C1)C=CC2=CC=CC=C2)O", "cid": 13298, "name": "Compound_13298", "mw": 253.3 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C=CC2=CC=C(C=C2)O", "cid": 13299, "name": "Compound_13299", "mw": 253.3 }, { "smiles": "CCCC(C)C1C(=O)NC(=O)N(C1=O)C2CCCCC2", "cid": 13300, "name": "Compound_13300", "mw": 280.37 }, { "smiles": "CCCCCC1C(=O)NC(=O)N(C1=O)C2CCCCC2", "cid": 13301, "name": "Compound_13301", "mw": 280.37 }, { "smiles": "CC(=O)N(C1=CC=CC=C1)C2=CC=CC(=C2)C(F)(F)F", "cid": 13302, "name": "Compound_13302", "mw": 279.26 }, { "smiles": "C[NH2+]CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31.[Cl-]", "cid": 13303, "name": "Compound_13303", "mw": 317.88 }, { "smiles": "CNCCC=C1C2=CC=CC=C2CSC3=CC=CC=C31", "cid": 13304, "name": "Compound_13304", "mw": 281.42 }, { "smiles": "COCCCNC1=NC(=NC(=N1)SC)NCCCOC", "cid": 13305, "name": "Compound_13305", "mw": 301.42 }, { "smiles": "C1CCC(CC1)C2C(=O)NC(=O)N(C2=O)C3CCCCC3", "cid": 13306, "name": "Compound_13306", "mw": 292.38 }, { "smiles": "C1CCC(CC1)N2C(=O)C(C(=O)NC2=O)C3=CC=CC=C3", "cid": 13307, "name": "Compound_13307", "mw": 286.33 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C", "cid": 13308, "name": "Compound_13308", "mw": 286.42 }, { "smiles": "C[NH+](C)CCCC1C2=CC=CC=C2CSC3=CC=CC=C13.[Cl-]", "cid": 13309, "name": "Compound_13309", "mw": 333.93 }, { "smiles": "CN(C)CCCC1C2=CC=CC=C2CSC3=CC=CC=C13", "cid": 13310, "name": "Compound_13310", "mw": 297.47 }, { "smiles": "CCC(=O)C(CC[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 13312, "name": "Compound_13312", "mw": 331.89 }, { "smiles": "C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O", "cid": 13313, "name": "Compound_13313", "mw": 294.39 }, { "smiles": "CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3Cl", "cid": 13314, "name": "Compound_13314", "mw": 335.19 }, { "smiles": "CN(C)CCCC1C2=CC=CC=C2CSC3=C1C=C(C=C3)Br", "cid": 13316, "name": "Compound_13316", "mw": 376.36 }, { "smiles": "C[NH+](C)CCCC1C2=CC=CC=C2CSC3=C1C=C(C=C3)F.[Cl-]", "cid": 13317, "name": "Compound_13317", "mw": 351.92 }, { "smiles": "CN(C)CCCC1C2=CC=CC=C2CSC3=C1C=C(C=C3)F", "cid": 13318, "name": "Compound_13318", "mw": 315.46 }, { "smiles": "C1=CC=C2C(=NO)C=CC(=C(C#N)C3=CC=C(C=C3)Cl)C2=C1", "cid": 13319, "name": "Compound_13319", "mw": 306.75 }, { "smiles": "CC(CCC1=CC=CC=C1)[NH2+]C(C)C(C2=CC=C(C=C2)O)O.[Cl-]", "cid": 13320, "name": "Compound_13320", "mw": 335.88 }, { "smiles": "C1CCC(CC1)OC(=O)CCCCC(=O)OC2CCCCC2", "cid": 13321, "name": "Compound_13321", "mw": 310.43 }, { "smiles": "C1=CC=C(C=C1)C(CCON=C(N)N)C2=CC=CC=C2.[N+](=O)(O)[O-]", "cid": 13322, "name": "Compound_13322", "mw": 332.36 }, { "smiles": "C1=CC=C(C=C1)C(CCON=C(N)N)C2=CC=CC=C2", "cid": 13323, "name": "Compound_13323", "mw": 269.35 }, { "smiles": "CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(CC=C)O", "cid": 13324, "name": "Compound_13324", "mw": 310.44 }, { "smiles": "CCC1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", "cid": 13325, "name": "Compound_13325", "mw": 320.43 }, { "smiles": "CC1=NN(C(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)C3=CC=CC=C3", "cid": 13326, "name": "Compound_13326", "mw": 328.4 }, { "smiles": "CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)Cl)C", "cid": 13327, "name": "Compound_13327", "mw": 364.91 }, { "smiles": "CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C", "cid": 13328, "name": "Compound_13328", "mw": 346.51 }, { "smiles": "CCOC(CCN1CCN(CC1)C2=CC=CC(=C2)C)C3=CC=CC=C3", "cid": 13329, "name": "Compound_13329", "mw": 338.5 }, { "smiles": "CCC(=O)C(CC(C)N1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3.Cl", "cid": 13330, "name": "Compound_13330", "mw": 385.98 }, { "smiles": "CCC(=O)C(CC(C)N1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 13331, "name": "Compound_13331", "mw": 349.52 }, { "smiles": "CCCCCC1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", "cid": 13332, "name": "Compound_13332", "mw": 362.51 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCCC(C3=CC=C(C=C3)F)O", "cid": 13333, "name": "Compound_13333", "mw": 358.46 }, { "smiles": "C1=CC(=CC=C1CC(C(=O)O)N)OC2=CC=C(C=C2)N(CCCl)CCCl", "cid": 13334, "name": "Compound_13334", "mw": 397.3 }, { "smiles": "C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])SSC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]", "cid": 13336, "name": "Compound_13336", "mw": 444.33 }, { "smiles": "CN(C)CCOC1CC2=CC=CC=C2CCC3=CC=CC=C13", "cid": 13338, "name": "Compound_13338", "mw": 295.43 }, { "smiles": "CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O", "cid": 13342, "name": "Compound_13342", "mw": 810.99 }, { "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Co+2].[Co+2].[Co+2]", "cid": 13343, "name": "Compound_13343", "mw": 555.0 }, { "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[K+].[K+].[K+]", "cid": 13344, "name": "Compound_13344", "mw": 306.39 }, { "smiles": "CCOC(=O)CP(=O)(OCC)OCC", "cid": 13345, "name": "Compound_13345", "mw": 224.19 }, { "smiles": "CCSCCOP(=S)(OC)OC", "cid": 13346, "name": "Compound_13346", "mw": 230.29 }, { "smiles": "CSC(=N)N.CSC(=N)N.OS(=O)(=O)O", "cid": 13347, "name": "Compound_13347", "mw": 278.38 }, { "smiles": "CC(C)(CC(C(=O)NCCC(=O)O)O)O", "cid": 13349, "name": "Compound_13349", "mw": 219.24 }, { "smiles": "C(C(C(=O)O)F)[NH3+].[Cl-]", "cid": 13350, "name": "Compound_13350", "mw": 143.55 }, { "smiles": "C(C(C(=O)O)F)N", "cid": 13351, "name": "Compound_13351", "mw": 107.08 }, { "smiles": "[Li+].[Li+].[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O", "cid": 13354, "name": "Compound_13354", "mw": 161.95 }, { "smiles": "C(C(C(=O)[O-])O)(C(=O)[O-])O.[Na+].[Na+]", "cid": 13355, "name": "Compound_13355", "mw": 194.05 }, { "smiles": "C(C#N)C(=C(C#N)C#N)N", "cid": 13356, "name": "Compound_13356", "mw": 132.13 }, { "smiles": "CCC(C)C(=O)OC", "cid": 13357, "name": "Compound_13357", "mw": 116.16 }, { "smiles": "CCOC(=O)[C@H](CS)[NH3+].[Cl-]", "cid": 13358, "name": "Compound_13358", "mw": 185.68 }, { "smiles": "CCOC(=O)[C@H](CS)N", "cid": 13359, "name": "Compound_13359", "mw": 149.22 }, { "smiles": "CC(=C)C(=O)OCCO", "cid": 13360, "name": "Compound_13360", "mw": 130.14 }, { "smiles": "COP(=O)OC", "cid": 13361, "name": "Compound_13361", "mw": 110.05 }, { "smiles": "CCCCN(C(=O)N)N=O", "cid": 13362, "name": "Compound_13362", "mw": 145.16 }, { "smiles": "CCN(CC)CCCl.Cl", "cid": 13363, "name": "Compound_13363", "mw": 172.1 }, { "smiles": "CCN(CC)CCCl", "cid": 13364, "name": "Compound_13364", "mw": 135.64 }, { "smiles": "CCC(C)NC(=O)NC(C)CC", "cid": 13365, "name": "Compound_13365", "mw": 172.27 }, { "smiles": "C(CNC(=O)CSCCCl)NC(=O)CSCCCl", "cid": 13366, "name": "Compound_13366", "mw": 333.31 }, { "smiles": "C=CCS", "cid": 13367, "name": "Compound_13367", "mw": 74.15 }, { "smiles": "C(CCl)[NH3+].[Cl-]", "cid": 13368, "name": "Compound_13368", "mw": 115.99 }, { "smiles": "C(CCl)N", "cid": 13369, "name": "Compound_13369", "mw": 79.53 }, { "smiles": "CCCCOP(=O)(N)OCCCC", "cid": 13370, "name": "Compound_13370", "mw": 209.23 }, { "smiles": "CCNCC(=C)Br", "cid": 13372, "name": "Compound_13372", "mw": 164.05 }, { "smiles": "CCCCNC=O", "cid": 13376, "name": "Compound_13376", "mw": 101.15 }, { "smiles": "C(CF)[NH2+]CCCl.[Cl-]", "cid": 13377, "name": "Compound_13377", "mw": 162.03 }, { "smiles": "C(CF)NCCCl", "cid": 13378, "name": "Compound_13378", "mw": 125.57 }, { "smiles": "CCCCCCCC(C)C", "cid": 13379, "name": "Compound_13379", "mw": 142.29 }, { "smiles": "CCCCCCCCCCCCP(=O)(C)C", "cid": 13380, "name": "Compound_13380", "mw": 246.37 }, { "smiles": "CCCCCCCCC=C", "cid": 13381, "name": "Compound_13381", "mw": 140.27 }, { "smiles": "CCCCCSCCCCC", "cid": 13382, "name": "Compound_13382", "mw": 174.35 }, { "smiles": "C1=CSC=C1Br", "cid": 13383, "name": "Compound_13383", "mw": 163.04 }, { "smiles": "C1=COC(=O)O1", "cid": 13385, "name": "Compound_13385", "mw": 86.05 }, { "smiles": "CCN1CC1=C", "cid": 13386, "name": "Compound_13386", "mw": 83.13 }, { "smiles": "CN1CCCC1=O", "cid": 13387, "name": "Compound_13387", "mw": 99.13 }, { "smiles": "CCC1=CC=CS1", "cid": 13388, "name": "Compound_13388", "mw": 112.2 }, { "smiles": "C1=CN=CC=C1C=O", "cid": 13389, "name": "Compound_13389", "mw": 107.11 }, { "smiles": "CN1C(=C(N=C1Cl)Cl)Cl", "cid": 13390, "name": "Compound_13390", "mw": 185.44 }, { "smiles": "C1=CC=C(C(=C1)C#N)Cl", "cid": 13391, "name": "Compound_13391", "mw": 137.57 }, { "smiles": "CC1=NN(C=C1)NC=O", "cid": 13392, "name": "Compound_13392", "mw": 125.13 }, { "smiles": "C1=CC(=CC(=C1)O)C#N", "cid": 13394, "name": "Compound_13394", "mw": 119.12 }, { "smiles": "C1=CC=NC(=C1)C=NO", "cid": 13395, "name": "Compound_13395", "mw": 122.13 }, { "smiles": "C1=CC(=CC=C1C#N)N", "cid": 13396, "name": "Compound_13396", "mw": 118.14 }, { "smiles": "C1=CC(=CC=C1CO)Cl", "cid": 13397, "name": "Compound_13397", "mw": 142.58 }, { "smiles": "CC1CC(=O)CC(C1)(C)C", "cid": 13398, "name": "Compound_13398", "mw": 140.23 }, { "smiles": "C1=CC=C2C(=C1)C(=NN2)N", "cid": 13399, "name": "Compound_13399", "mw": 133.15 }, { "smiles": "CC(=O)C1CCCCC1=O", "cid": 13400, "name": "Compound_13400", "mw": 140.18 }, { "smiles": "C1=CC(=C(N=C1)C(=O)O)O", "cid": 13401, "name": "Compound_13401", "mw": 139.11 }, { "smiles": "CC1=CC2=C(CCC2)C=C1", "cid": 13402, "name": "Compound_13402", "mw": 132.21 }, { "smiles": "CCC1=C(C=C(C=C1)C)C", "cid": 13403, "name": "Compound_13403", "mw": 134.22 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C=O", "cid": 13404, "name": "Compound_13404", "mw": 175.01 }, { "smiles": "CC1=CC=C(C=C1)C(=O)Cl", "cid": 13405, "name": "Compound_13405", "mw": 154.6 }, { "smiles": "CC(=O)C=C1CCCCC1", "cid": 13406, "name": "Compound_13406", "mw": 138.21 }, { "smiles": "CCCSC1=CC=CC=C1", "cid": 13407, "name": "Compound_13407", "mw": 152.26 }, { "smiles": "CC1=CC2=CC=CC=C2N1C", "cid": 13408, "name": "Compound_13408", "mw": 145.2 }, { "smiles": "CC1(C2C3C2C(=O)C1(C3)C)C", "cid": 13409, "name": "Compound_13409", "mw": 150.22 }, { "smiles": "CC(=O)OC1=CC=C(C=C1)Cl", "cid": 13410, "name": "Compound_13410", "mw": 170.59 }, { "smiles": "CC1=C(C(=C(C(=C1Cl)Cl)C)Cl)Cl", "cid": 13411, "name": "Compound_13411", "mw": 243.95 }, { "smiles": "CC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", "cid": 13412, "name": "Compound_13412", "mw": 264.37 }, { "smiles": "CC1=CC2=C(C=C1)N=C(C=C2)C", "cid": 13414, "name": "Compound_13414", "mw": 157.22 }, { "smiles": "CCC1=CC(=C(C=C1)CC)CC", "cid": 13415, "name": "Compound_13415", "mw": 162.28 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)CO", "cid": 13416, "name": "Compound_13416", "mw": 164.25 }, { "smiles": "C1(=NC(=NC(=N1)Cl)Cl)N=C(Cl)Cl", "cid": 13418, "name": "Compound_13418", "mw": 245.88 }, { "smiles": "COC1=NC(=NC(=N1)OC)OC", "cid": 13419, "name": "Compound_13419", "mw": 171.16 }, { "smiles": "C1CCCCCC(=O)CCCC1", "cid": 13420, "name": "Compound_13420", "mw": 168.28 }, { "smiles": "CC[NH+]1CC2CCC(C1)(C2(C)C)C.[Cl-]", "cid": 13421, "name": "Compound_13421", "mw": 217.78 }, { "smiles": "CCN1CC2CCC(C1)(C2(C)C)C", "cid": 13422, "name": "Compound_13422", "mw": 181.32 }, { "smiles": "CN1C(=O)NC(=O)C12CCCCC2", "cid": 13423, "name": "Compound_13423", "mw": 182.22 }, { "smiles": "C1CCC2(C1)C(=O)N(C(=O)N2)CO", "cid": 13424, "name": "Compound_13424", "mw": 184.19 }, { "smiles": "C[N+](C)(C)CC1(COCOC1)CO.[Br-]", "cid": 13425, "name": "Compound_13425", "mw": 270.17 }, { "smiles": "CC(CC1=CNC2=CC=CC=C21)[NH3+].[Cl-]", "cid": 13427, "name": "Compound_13427", "mw": 210.71 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-]", "cid": 13428, "name": "Compound_13428", "mw": 260.89 }, { "smiles": "C[NH+](CC#C)CC1=CC=CC=C1Br.[Cl-]", "cid": 13429, "name": "Compound_13429", "mw": 274.59 }, { "smiles": "CN(CC#C)CC1=CC=CC=C1Br", "cid": 13430, "name": "Compound_13430", "mw": 238.13 }, { "smiles": "C1C2CC3(CC1CC(C2)(C3)F)C(=O)O", "cid": 13431, "name": "Compound_13431", "mw": 198.24 }, { "smiles": "CC1=C(C2=CC=CC=C2C=C1)[N+](=O)[O-]", "cid": 13432, "name": "Compound_13432", "mw": 187.2 }, { "smiles": "CC1=NC2=C(C=CC=C2[N+](=O)[O-])C=C1", "cid": 13433, "name": "Compound_13433", "mw": 188.19 }, { "smiles": "C1=CC(=CC(=C1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 13434, "name": "Compound_13434", "mw": 312.84 }, { "smiles": "C1=CC(=CC=C1N=NC(C#N)C#N)Cl", "cid": 13435, "name": "Compound_13435", "mw": 204.62 }, { "smiles": "C1=CC=C(C=C1)SSC2=CC=CC=C2", "cid": 13436, "name": "Compound_13436", "mw": 218.35 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)OC(CF)CF", "cid": 13437, "name": "Compound_13437", "mw": 236.24 }, { "smiles": "CC1=CC2=CC=CC=C2C3=CC=CC=C13", "cid": 13438, "name": "Compound_13438", "mw": 192.26 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=CC=CC=C3S2", "cid": 13439, "name": "Compound_13439", "mw": 211.29 }, { "smiles": "CCOC1=NC(=NC(=N1)OCC)OCC", "cid": 13440, "name": "Compound_13440", "mw": 213.24 }, { "smiles": "C1CS(=O)(=O)CC1NNC2=CC=CC=C2", "cid": 13441, "name": "Compound_13441", "mw": 226.3 }, { "smiles": "C1CS(=O)(=O)CC1[NH2+]NC2=CC=CC=C2.[Cl-]", "cid": 13442, "name": "Compound_13442", "mw": 262.76 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=O", "cid": 13443, "name": "Compound_13443", "mw": 217.23 }, { "smiles": "CN(C)C(C#N)C1=CC=CC2=CC=CC=C21", "cid": 13444, "name": "Compound_13444", "mw": 210.28 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)[NH3+].[Cl-]", "cid": 13445, "name": "Compound_13445", "mw": 247.72 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)N", "cid": 13446, "name": "Compound_13446", "mw": 211.26 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2)O)[N+](=O)[O-]", "cid": 13447, "name": "Compound_13447", "mw": 215.21 }, { "smiles": "C1=CC=C(C(=C1)C=NC2=CC=C(C=C2)Br)O", "cid": 13448, "name": "Compound_13448", "mw": 276.13 }, { "smiles": "C1=CC=C(C(=C1)OC2=NC(=NC(=N2)F)F)Cl", "cid": 13449, "name": "Compound_13449", "mw": 243.6 }, { "smiles": "CCNC1=NC(=NC(=N1)SC)NC(C)(C)C", "cid": 13450, "name": "Compound_13450", "mw": 241.36 }, { "smiles": "C1CCC(CC1)NC(=O)NC2=CC=CC=C2", "cid": 13451, "name": "Compound_13451", "mw": 218.3 }, { "smiles": "C1=CC=C(C=C1)C=CC=CC2=CC=CC=C2", "cid": 13452, "name": "Compound_13452", "mw": 206.29 }, { "smiles": "C1=COC(=C1)C=CC(=O)C=CC2=CC=CO2", "cid": 13453, "name": "Compound_13453", "mw": 214.22 }, { "smiles": "CCOC(=O)C1=CC(=CC=C1)[NH3+].CS(=O)(=O)[O-]", "cid": 13454, "name": "Compound_13454", "mw": 261.3 }, { "smiles": "COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)O)Cl)Cl", "cid": 13455, "name": "Compound_13455", "mw": 317.94 }, { "smiles": "CC=C(C)C(=O)OC1CCN2C1C(=CC2)CO", "cid": 13457, "name": "Compound_13457", "mw": 237.3 }, { "smiles": "CCC(C)NC(=O)NS(=O)(=O)C1=CC=C(C=C1)F", "cid": 13458, "name": "Compound_13458", "mw": 274.32 }, { "smiles": "CCCC1C(=O)NC(=O)N(C1=O)C2CCCCC2", "cid": 13459, "name": "Compound_13459", "mw": 252.31 }, { "smiles": "C=CCC1C(=O)NC(=O)N(C1=O)C2CCCCC2", "cid": 13460, "name": "Compound_13460", "mw": 250.3 }, { "smiles": "C1=CC=C(C=C1)COC(=O)C(C2=CC=CC=C2)O", "cid": 13461, "name": "Compound_13461", "mw": 242.27 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)[N+](=O)[O-]", "cid": 13462, "name": "Compound_13462", "mw": 247.25 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CCl)O)O)N", "cid": 13463, "name": "Compound_13463", "mw": 285.69 }, { "smiles": "C[NH+](C)CCC=C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 13464, "name": "Compound_13464", "mw": 287.83 }, { "smiles": "CN(C)CCC=C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 13465, "name": "Compound_13465", "mw": 251.37 }, { "smiles": "CC1(CCCC([NH+]1CCN=C(N)N)(C)C)C.CC1(CCCC([NH+]1CCN=C(N)N)(C)C)C.[O-]S(=O)(=O)[O-]", "cid": 13466, "name": "Compound_13466", "mw": 550.82 }, { "smiles": "CC1(CCCC(N1CCN=C(N)N)(C)C)C", "cid": 13467, "name": "Compound_13467", "mw": 226.37 }, { "smiles": "C[NH2+]CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31.[Cl-]", "cid": 13468, "name": "Compound_13468", "mw": 299.85 }, { "smiles": "CN(C)CCC=C(C1=CC=CC=C1)C2=CC(=CC=C2)Cl", "cid": 13470, "name": "Compound_13470", "mw": 285.82 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCCC4", "cid": 13471, "name": "Compound_13471", "mw": 284.44 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C", "cid": 13472, "name": "Compound_13472", "mw": 284.4 }, { "smiles": "C[NH+](C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31.[Cl-]", "cid": 13473, "name": "Compound_13473", "mw": 331.91 }, { "smiles": "C[NH+](C)CCC=C(C1=CC=CC=C1)C2=CC(=CC=C2)SC.[Cl-]", "cid": 13474, "name": "Compound_13474", "mw": 333.93 }, { "smiles": "CN(C)CCC=C(C1=CC=CC=C1)C2=CC(=CC=C2)SC", "cid": 13475, "name": "Compound_13475", "mw": 297.47 }, { "smiles": "CN(C)C1=CC=C(C=C1)C=CC2=CC=NC3=CC=CC=C23", "cid": 13476, "name": "Compound_13476", "mw": 274.37 }, { "smiles": "CCOP(=O)(OCC)OC1=CC2=C(C=C1)C(=CC(=O)O2)C", "cid": 13477, "name": "Compound_13477", "mw": 312.26 }, { "smiles": "CCOC(=O)C1=NC(=NC(=N1)C(=O)OCC)C(=O)OCC", "cid": 13478, "name": "Compound_13478", "mw": 297.27 }, { "smiles": "CC(=O)NC1=C(C=CC(=C1)[As](=O)(O)O)O.CN1CCC=C(C1)C(=O)OC", "cid": 13479, "name": "Compound_13479", "mw": 430.29 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCCC(C(=O)OC)N)N", "cid": 13481, "name": "Compound_13481", "mw": 342.42 }, { "smiles": "CC[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)Cl.[Cl-]", "cid": 13482, "name": "Compound_13482", "mw": 382.33 }, { "smiles": "CCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)Cl", "cid": 13483, "name": "Compound_13483", "mw": 345.87 }, { "smiles": "CCCCSC1=CC=C(C=C1)C(C2=CC=CC=C2)SCC[NH+](C)C.[Cl-]", "cid": 13484, "name": "Compound_13484", "mw": 396.07 }, { "smiles": "CCOP(=O)(OC1=CC=C(C=C1)[N+](=O)[O-])OC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 13485, "name": "Compound_13485", "mw": 368.24 }, { "smiles": "CCN1C2=CC=CC=C2SC1=CC=CC3=[N+](C4=CC=CC=C4S3)CC.[I-]", "cid": 13486, "name": "Compound_13486", "mw": 492.45 }, { "smiles": "C[NH+](C)CCC1=NOC(=C1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 13488, "name": "Compound_13488", "mw": 408.41 }, { "smiles": "CN(C)CCC1=NOC(=C1)C2=CC=CC=C2", "cid": 13489, "name": "Compound_13489", "mw": 216.28 }, { "smiles": "CCOC1=C(C=C(C=C1)CC2=[NH+]CCC3=CC(=C(C=C32)OCC)OCC)OCC.[Cl-]", "cid": 13491, "name": "Compound_13491", "mw": 433.98 }, { "smiles": "CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OCC)OCC)OCC", "cid": 13492, "name": "Compound_13492", "mw": 397.52 }, { "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)OCC", "cid": 13493, "name": "Compound_13493", "mw": 396.49 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 13494, "name": "Compound_13494", "mw": 398.42 }, { "smiles": "CC[NH+](CC)CCC1=NOC(=C1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 13495, "name": "Compound_13495", "mw": 436.46 }, { "smiles": "CCN(CC)CCC1=NOC(=C1)C2=CC=CC=C2", "cid": 13496, "name": "Compound_13496", "mw": 244.34 }, { "smiles": "CN1CCC(C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N(C)C", "cid": 13497, "name": "Compound_13497", "mw": 322.45 }, { "smiles": "C1CC[NH+](CC1)CCC2=CC(=NO2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 13498, "name": "Compound_13498", "mw": 448.47 }, { "smiles": "C1CCN(CC1)CCC2=CC(=NO2)C3=CC=CC=C3", "cid": 13499, "name": "Compound_13499", "mw": 256.35 }, { "smiles": "C[NH+]1CCC2=CC3=C(C(=C2[C@H]1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3.[Cl-]", "cid": 13500, "name": "Compound_13500", "mw": 449.89 }, { "smiles": "CN1CCC2=CC3=C(C(=C2[C@H]1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3", "cid": 13501, "name": "Compound_13501", "mw": 413.43 }, { "smiles": "CCCC[N+](CCCC)(CCCC)CCCC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 13504, "name": "Compound_13504", "mw": 470.57 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 13505, "name": "Compound_13505", "mw": 452.6 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]", "cid": 13506, "name": "Compound_13506", "mw": 604.48 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O", "cid": 13507, "name": "Compound_13507", "mw": 538.54 }, { "smiles": "C1=CC=C(C=C1)[P+](CCCCCCCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6.[Br-].[Br-]", "cid": 13508, "name": "Compound_13508", "mw": 824.66 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[La+3]", "cid": 13511, "name": "Compound_13511", "mw": 316.04 }, { "smiles": "CC(C)(C)C#C", "cid": 13512, "name": "Compound_13512", "mw": 82.15 }, { "smiles": "CC(C)(C=O)Cl", "cid": 13513, "name": "Compound_13513", "mw": 106.55 }, { "smiles": "CC(=O)C(Cl)(Cl)Cl", "cid": 13514, "name": "Compound_13514", "mw": 161.42 }, { "smiles": "CC(O)S(=O)(=O)O", "cid": 13516, "name": "Compound_13516", "mw": 126.13 }, { "smiles": "[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])Cl", "cid": 13517, "name": "Compound_13517", "mw": 101.62 }, { "smiles": "C(C(C(F)(F)F)(C(F)(F)F)O)(C(F)(F)F)(C(F)(F)F)O", "cid": 13518, "name": "Compound_13518", "mw": 334.06 }, { "smiles": "CCC(C)(C=C)O", "cid": 13519, "name": "Compound_13519", "mw": 100.16 }, { "smiles": "[Li+].[Li+].[Li+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O", "cid": 13520, "name": "Compound_13520", "mw": 209.92 }, { "smiles": "CCO[Si](CCCN)(OCC)OCC", "cid": 13521, "name": "Compound_13521", "mw": 221.37 }, { "smiles": "CCO[Si](CCC#N)(OCC)OCC", "cid": 13522, "name": "Compound_13522", "mw": 217.34 }, { "smiles": "CCOP(=S)(OCC)SCC(=O)OC", "cid": 13523, "name": "Compound_13523", "mw": 258.3 }, { "smiles": "CCOC(=O)CSP(=S)(OCC)OCC", "cid": 13524, "name": "Compound_13524", "mw": 272.33 }, { "smiles": "COCCNC(=O)CSP(=S)(OC)OC", "cid": 13525, "name": "Compound_13525", "mw": 273.32 }, { "smiles": "CCSCCSP(=O)(OC)OC", "cid": 13526, "name": "Compound_13526", "mw": 230.29 }, { "smiles": "CCC(C)(C)OCC", "cid": 13527, "name": "Compound_13527", "mw": 116.2 }, { "smiles": "CC(=C)C(=O)Cl", "cid": 13528, "name": "Compound_13528", "mw": 104.54 }, { "smiles": "C(C(F)(F)F)(C(F)(F)F)O", "cid": 13529, "name": "Compound_13529", "mw": 168.04 }, { "smiles": "C(C(=O)C(Cl)Cl)Cl", "cid": 13530, "name": "Compound_13530", "mw": 161.42 }, { "smiles": "C=C(C(=C(Cl)Cl)Cl)Cl", "cid": 13531, "name": "Compound_13531", "mw": 191.87 }, { "smiles": "C([N+](=O)[O-])([N+](=O)[O-])Cl", "cid": 13532, "name": "Compound_13532", "mw": 140.48 }, { "smiles": "CCC(C)C(C)C(C)C", "cid": 13533, "name": "Compound_13533", "mw": 128.26 }, { "smiles": "CCCC(C)C(C)CC", "cid": 13534, "name": "Compound_13534", "mw": 128.26 }, { "smiles": "C([C@H](C(=O)O)N)SC[C@@H](C(=O)O)N", "cid": 13535, "name": "Compound_13535", "mw": 208.24 }, { "smiles": "COC(=O)C#C", "cid": 13536, "name": "Compound_13536", "mw": 84.07 }, { "smiles": "CC(=O)N(CCN(C(=O)C)[N+](=O)[O-])[N+](=O)[O-]", "cid": 13537, "name": "Compound_13537", "mw": 234.17 }, { "smiles": "C(C#N)C(C(=O)O)N", "cid": 13538, "name": "Compound_13538", "mw": 114.1 }, { "smiles": "CC(COC(=O)C(=C)C)O", "cid": 13539, "name": "Compound_13539", "mw": 144.17 }, { "smiles": "C(COCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O", "cid": 13540, "name": "Compound_13540", "mw": 336.3 }, { "smiles": "CCCCCCC(CCCCCC)OCCO", "cid": 13541, "name": "Compound_13541", "mw": 244.42 }, { "smiles": "CCCCN(CCCC)N=O", "cid": 13542, "name": "Compound_13542", "mw": 158.24 }, { "smiles": "C=CC(=O)NCO", "cid": 13543, "name": "Compound_13543", "mw": 101.1 }, { "smiles": "CCC(C)ON=O", "cid": 13544, "name": "Compound_13544", "mw": 103.12 }, { "smiles": "CCCN(C)N=O", "cid": 13545, "name": "Compound_13545", "mw": 102.14 }, { "smiles": "CC(=CC(=O)OC)C", "cid": 13546, "name": "Compound_13546", "mw": 114.14 }, { "smiles": "CC(C)CN=C(N)N=C(N)N.Cl", "cid": 13547, "name": "Compound_13547", "mw": 193.68 }, { "smiles": "CC(C)CN=C(N)N=C(N)N", "cid": 13548, "name": "Compound_13548", "mw": 157.22 }, { "smiles": "CCCOC(=O)CCC(=O)OCCC", "cid": 13549, "name": "Compound_13549", "mw": 202.25 }, { "smiles": "CCCOC(=O)C=C", "cid": 13550, "name": "Compound_13550", "mw": 114.14 }, { "smiles": "CC(C)OS(=O)(=O)C", "cid": 13551, "name": "Compound_13551", "mw": 138.19 }, { "smiles": "CC(=O)OCC(C)(C)C", "cid": 13552, "name": "Compound_13552", "mw": 130.19 }, { "smiles": "CC(C)(C)CO[N+](=O)[O-]", "cid": 13553, "name": "Compound_13553", "mw": 133.15 }, { "smiles": "CCC[As](Cl)Cl", "cid": 13554, "name": "Compound_13554", "mw": 188.92 }, { "smiles": "CC(=CC=C)C", "cid": 13555, "name": "Compound_13555", "mw": 82.15 }, { "smiles": "CC(=CCCl)Cl", "cid": 13556, "name": "Compound_13556", "mw": 125.0 }, { "smiles": "CC(C)OC=C", "cid": 13557, "name": "Compound_13557", "mw": 86.13 }, { "smiles": "CCC(C)CC(C)CC", "cid": 13558, "name": "Compound_13558", "mw": 128.26 }, { "smiles": "C(CO)C(CCO)OP(=O)([O-])[O-].C(C(COP(=O)([O-])[O-])O)O.[Mg+2].[Mg+2]", "cid": 13560, "name": "Compound_13560", "mw": 416.78 }, { "smiles": "CCCCCC(=O)CCCCC", "cid": 13561, "name": "Compound_13561", "mw": 170.3 }, { "smiles": "C(CC(=O)N)CO", "cid": 13562, "name": "Compound_13562", "mw": 103.12 }, { "smiles": "CCCCN(C)C", "cid": 13563, "name": "Compound_13563", "mw": 101.19 }, { "smiles": "CC(=O)OCCBr", "cid": 13564, "name": "Compound_13564", "mw": 167.0 }, { "smiles": "C=CCCCl", "cid": 13565, "name": "Compound_13565", "mw": 90.55 }, { "smiles": "C#CCCO", "cid": 13566, "name": "Compound_13566", "mw": 70.09 }, { "smiles": "CCCCO[N+](=O)[O-]", "cid": 13567, "name": "Compound_13567", "mw": 119.12 }, { "smiles": "CCC#CCC", "cid": 13568, "name": "Compound_13568", "mw": 82.15 }, { "smiles": "C(CCCl)CO", "cid": 13569, "name": "Compound_13569", "mw": 108.57 }, { "smiles": "CCOC=CC", "cid": 13570, "name": "Compound_13570", "mw": 86.13 }, { "smiles": "CCCCCC[Si](Cl)(Cl)Cl", "cid": 13571, "name": "Compound_13571", "mw": 219.62 }, { "smiles": "CC(C)CCCC(=O)C", "cid": 13572, "name": "Compound_13572", "mw": 128.21 }, { "smiles": "CC(C)CCOC(=S)S", "cid": 13574, "name": "Compound_13574", "mw": 164.3 }, { "smiles": "C(C(=O)[O-])NCC(=O)[O-].[Na+].[Na+]", "cid": 13575, "name": "Compound_13575", "mw": 177.07 }, { "smiles": "CCCCCCCC(=O)CC", "cid": 13576, "name": "Compound_13576", "mw": 156.27 }, { "smiles": "CCCC=CCO", "cid": 13577, "name": "Compound_13577", "mw": 100.16 }, { "smiles": "C(COCCO)N", "cid": 13578, "name": "Compound_13578", "mw": 105.14 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCl", "cid": 13579, "name": "Compound_13579", "mw": 318.93 }, { "smiles": "C(CCCN)CCC(=O)O", "cid": 13580, "name": "Compound_13580", "mw": 145.2 }, { "smiles": "C=COCCOCCO", "cid": 13581, "name": "Compound_13581", "mw": 132.16 }, { "smiles": "CCCCCCCCCCCC[NH3+].[Cl-]", "cid": 13582, "name": "Compound_13582", "mw": 221.82 }, { "smiles": "CCCCCCCCCCCCN", "cid": 13583, "name": "Compound_13583", "mw": 185.35 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OC", "cid": 13584, "name": "Compound_13584", "mw": 354.62 }, { "smiles": "CCCCCCCCCCCCCCCCCCOC=C", "cid": 13585, "name": "Compound_13585", "mw": 296.54 }, { "smiles": "C=CC1CO1", "cid": 13586, "name": "Compound_13586", "mw": 70.09 }, { "smiles": "CC1=COC=C1", "cid": 13587, "name": "Compound_13587", "mw": 82.1 }, { "smiles": "C1CC(=O)C=C1", "cid": 13588, "name": "Compound_13588", "mw": 82.1 }, { "smiles": "COCC1CO1", "cid": 13589, "name": "Compound_13589", "mw": 88.11 }, { "smiles": "CCC1=NCCN1", "cid": 13590, "name": "Compound_13590", "mw": 98.15 }, { "smiles": "C1CCN(C1)N=O", "cid": 13591, "name": "Compound_13591", "mw": 100.12 }, { "smiles": "C1CC(CC=C1)Cl", "cid": 13592, "name": "Compound_13592", "mw": 116.59 }, { "smiles": "C1CCC(=CC1)Cl", "cid": 13593, "name": "Compound_13593", "mw": 116.59 }, { "smiles": "C1CC=CC(=O)C1", "cid": 13594, "name": "Compound_13594", "mw": 96.13 }, { "smiles": "C[N+]1=CC=CC=C1.[I-]", "cid": 13596, "name": "Compound_13596", "mw": 221.04 }, { "smiles": "CC[C@@H]1CCC[C@H]1C", "cid": 13598, "name": "Compound_13598", "mw": 112.22 }, { "smiles": "C1=C(C=NS1)[N+](=O)[O-]", "cid": 13599, "name": "Compound_13599", "mw": 130.13 }, { "smiles": "C1CN(N=C1)C(=O)N", "cid": 13600, "name": "Compound_13600", "mw": 113.12 }, { "smiles": "C1CCC(C(C1)O)O", "cid": 13601, "name": "Compound_13601", "mw": 116.16 }, { "smiles": "CC1=CC=CC=[N+]1[O-]", "cid": 13602, "name": "Compound_13602", "mw": 109.13 }, { "smiles": "CN1CCCCC1=O", "cid": 13603, "name": "Compound_13603", "mw": 113.16 }, { "smiles": "CCC1=NCC(N1)C", "cid": 13604, "name": "Compound_13604", "mw": 112.18 }, { "smiles": "C1CC[CH-]CC1.[Mg+2].[Cl-]", "cid": 13605, "name": "Compound_13605", "mw": 142.91 }, { "smiles": "[C-]#[N+]C1=CC=CC=C1", "cid": 13606, "name": "Compound_13606", "mw": 103.12 }, { "smiles": "COC1CCCCC1", "cid": 13607, "name": "Compound_13607", "mw": 114.19 }, { "smiles": "C1CC2CCC1C=C2", "cid": 13608, "name": "Compound_13608", "mw": 108.18 }, { "smiles": "C1CCCC=CCC1", "cid": 13609, "name": "Compound_13609", "mw": 110.2 }, { "smiles": "C1CCC(CC1)(C#N)O", "cid": 13610, "name": "Compound_13610", "mw": 125.17 }, { "smiles": "C1=C(C(=O)NC(=O)N1)N", "cid": 13611, "name": "Compound_13611", "mw": 127.1 }, { "smiles": "CC(=O)C1=CCCCC1", "cid": 13612, "name": "Compound_13612", "mw": 124.18 }, { "smiles": "C1CCCN(CC1)N=O", "cid": 13613, "name": "Compound_13613", "mw": 128.18 }, { "smiles": "C1=CC(=CC=C1N=O)Cl", "cid": 13614, "name": "Compound_13614", "mw": 141.56 }, { "smiles": "C1(=NC(=NC(=N1)Cl)Cl)N", "cid": 13615, "name": "Compound_13615", "mw": 164.98 }, { "smiles": "COC1(CCCCC1)OC", "cid": 13616, "name": "Compound_13616", "mw": 144.21 }, { "smiles": "CC1(C(=O)C(C1=O)(C)C)C", "cid": 13617, "name": "Compound_13617", "mw": 140.18 }, { "smiles": "C1=CC(=C(C(=C1Cl)O)Cl)Cl", "cid": 13618, "name": "Compound_13618", "mw": 197.45 }, { "smiles": "C1=C(C=C(C(=C1O)Cl)Cl)Cl", "cid": 13619, "name": "Compound_13619", "mw": 197.45 }, { "smiles": "CN1C=NC(=C1Br)[N+](=O)[O-]", "cid": 13620, "name": "Compound_13620", "mw": 206.0 }, { "smiles": "CCC1=CC=CC(=C1C)C", "cid": 13621, "name": "Compound_13621", "mw": 134.22 }, { "smiles": "COC1=CC=CC(=C1O)O", "cid": 13622, "name": "Compound_13622", "mw": 140.14 }, { "smiles": "C1=CC2=C(C=C1N)NC=N2", "cid": 13623, "name": "Compound_13623", "mw": 133.15 }, { "smiles": "C1=CC=C2C(=C1)NC(=N2)N", "cid": 13624, "name": "Compound_13624", "mw": 133.15 }, { "smiles": "C1=CC=C2C(=C1)NC(=O)S2", "cid": 13625, "name": "Compound_13625", "mw": 151.19 }, { "smiles": "CS(=O)C1=CC=C(C=C1)Cl", "cid": 13626, "name": "Compound_13626", "mw": 174.65 }, { "smiles": "CCC1=CC(=CC(=C1)C)C", "cid": 13627, "name": "Compound_13627", "mw": 134.22 }, { "smiles": "CCC1=NC(=NC(=N1)N)N", "cid": 13628, "name": "Compound_13628", "mw": 139.16 }, { "smiles": "CCC1=CC(=C(C=C1)C)C", "cid": 13629, "name": "Compound_13629", "mw": 134.22 }, { "smiles": "CC(=O)SC1=CC=CC=C1", "cid": 13630, "name": "Compound_13630", "mw": 152.22 }, { "smiles": "C1=CC=C(C=C1)NCCCl", "cid": 13631, "name": "Compound_13631", "mw": 155.63 }, { "smiles": "C1CCCC(=O)NCCC1", "cid": 13632, "name": "Compound_13632", "mw": 141.21 }, { "smiles": "C1CCCCC=CCCC1", "cid": 13633, "name": "Compound_13633", "mw": 138.25 }, { "smiles": "CCC1(OCCO1)CC(C)C", "cid": 13634, "name": "Compound_13634", "mw": 158.24 }, { "smiles": "CCC12COP(=S)(OC1)OC2", "cid": 13635, "name": "Compound_13635", "mw": 194.19 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl", "cid": 13636, "name": "Compound_13636", "mw": 231.89 }, { "smiles": "C1=CC=C(C(=C1)C(=O)NN)O", "cid": 13637, "name": "Compound_13637", "mw": 152.15 }, { "smiles": "C1C2=CC=CC=C2S(=O)(=O)N1", "cid": 13638, "name": "Compound_13638", "mw": 169.2 }, { "smiles": "C1CN=C(N1)C2=CC=CC=C2", "cid": 13639, "name": "Compound_13639", "mw": 146.19 }, { "smiles": "CN(C1=CC=C(C=C1)Br)N=O", "cid": 13640, "name": "Compound_13640", "mw": 215.05 }, { "smiles": "CN(C1=CC=C(C=C1)F)N=O", "cid": 13641, "name": "Compound_13641", "mw": 154.14 }, { "smiles": "CCC1=CC=C(C=C1)C(=O)C", "cid": 13642, "name": "Compound_13642", "mw": 148.2 }, { "smiles": "CN(CC1=CC=CC=C1)N=O", "cid": 13643, "name": "Compound_13643", "mw": 150.18 }, { "smiles": "CC1(C2CCC1(C[NH+](C2)C)C)C.[Cl-]", "cid": 13644, "name": "Compound_13644", "mw": 203.76 }, { "smiles": "CC1(C2CCC1(CN(C2)C)C)C", "cid": 13645, "name": "Compound_13645", "mw": 167.3 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)CCCl", "cid": 13646, "name": "Compound_13646", "mw": 204.68 }, { "smiles": "COC1=C(C(=C(C=C1Cl)Cl)Cl)Cl", "cid": 13647, "name": "Compound_13647", "mw": 245.92 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N)N", "cid": 13648, "name": "Compound_13648", "mw": 158.2 }, { "smiles": "COC1=CC(=C(C(=C1Cl)Cl)Cl)Cl", "cid": 13649, "name": "Compound_13649", "mw": 245.92 }, { "smiles": "C1=CC=C2C(=C1)C=C(C(=O)O2)O", "cid": 13650, "name": "Compound_13650", "mw": 162.14 }, { "smiles": "C1=CC=C(C=C1)C2=CC=NC=C2", "cid": 13651, "name": "Compound_13651", "mw": 155.2 }, { "smiles": "CCC1=CC2=CC=CC=C2C=C1", "cid": 13652, "name": "Compound_13652", "mw": 156.23 }, { "smiles": "C[NH2+]CC(C1=CC(=CC=C1)O)O.[Cl-]", "cid": 13653, "name": "Compound_13653", "mw": 203.67 }, { "smiles": "CC(C)OC(=O)C1=CC=CC=C1", "cid": 13654, "name": "Compound_13654", "mw": 164.2 }, { "smiles": "C1=CC(=C(C=C1C#N)[N+](=O)[O-])Cl", "cid": 13655, "name": "Compound_13655", "mw": 182.57 }, { "smiles": "C1[C@H]([C@@H]1C(=O)Cl)C2=CC=CC=C2", "cid": 13656, "name": "Compound_13656", "mw": 180.63 }, { "smiles": "CN(C1=CC=C(C=C1)OC)N=O", "cid": 13657, "name": "Compound_13657", "mw": 166.18 }, { "smiles": "CC(C(=O)O)OC1=CC=CC=C1", "cid": 13658, "name": "Compound_13658", "mw": 166.18 }, { "smiles": "CC1(C2CCC1(C[N+](C2)(C)C)C)C.[I-]", "cid": 13659, "name": "Compound_13659", "mw": 309.24 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)N=[N+]=[N-]", "cid": 13661, "name": "Compound_13661", "mw": 197.22 }, { "smiles": "C1=CC=C(C=C1)N2C(=O)C=CC2=O", "cid": 13662, "name": "Compound_13662", "mw": 173.17 }, { "smiles": "CC(=O)C1=CC=CC2=CC=CC=C21", "cid": 13663, "name": "Compound_13663", "mw": 170.21 }, { "smiles": "C1CCC2=C(C1)C3=CC=CC=C3N2", "cid": 13664, "name": "Compound_13664", "mw": 171.24 }, { "smiles": "C[NH2+]CCC1=CNC2=CC=CC=C21.[Cl-]", "cid": 13665, "name": "Compound_13665", "mw": 210.71 }, { "smiles": "CC(C(C1=CC=CC=C1)O)[NH+](C)C.[Cl-]", "cid": 13666, "name": "Compound_13666", "mw": 215.72 }, { "smiles": "CNC(=O)OC1=CC=CC=C1C#N", "cid": 13667, "name": "Compound_13667", "mw": 176.17 }, { "smiles": "CC[NH2+]CC(C1=CC(=CC=C1)O)O.[Cl-]", "cid": 13668, "name": "Compound_13668", "mw": 217.7 }, { "smiles": "CC(=O)C1=CC=C(C=C1)C(C)(C)C", "cid": 13669, "name": "Compound_13669", "mw": 176.26 }, { "smiles": "CCOC(=O)N1C2C1C3CCC2C3", "cid": 13670, "name": "Compound_13670", "mw": 181.23 }, { "smiles": "CN(C1=CC=C(C=C1)[N+](=O)[O-])N=O", "cid": 13671, "name": "Compound_13671", "mw": 181.15 }, { "smiles": "C1=CC=C(C=C1)CC(=O)OCCCl", "cid": 13672, "name": "Compound_13672", "mw": 198.65 }, { "smiles": "CC1=CC(=NO1)C[NH+]2CCCCC2.[Cl-]", "cid": 13673, "name": "Compound_13673", "mw": 216.71 }, { "smiles": "CC1=CC(=NO1)CN2CCCCC2", "cid": 13674, "name": "Compound_13674", "mw": 180.25 }, { "smiles": "CCOP(=O)(CC)SC1=CC=CC=C1", "cid": 13675, "name": "Compound_13675", "mw": 230.27 }, { "smiles": "CCOP(=S)(CC)SC1=CC=CC=C1", "cid": 13676, "name": "Compound_13676", "mw": 246.34 }, { "smiles": "COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC", "cid": 13677, "name": "Compound_13677", "mw": 275.95 }, { "smiles": "COC1=C(C(=C(C(=C1Cl)Cl)OC)Cl)Cl", "cid": 13678, "name": "Compound_13678", "mw": 275.95 }, { "smiles": "C1=CC=C(C=C1)S(=O)C2=CC=CC=C2", "cid": 13679, "name": "Compound_13679", "mw": 202.28 }, { "smiles": "CC(=NO)C1=NC2=CC=CC=C2N1C", "cid": 13680, "name": "Compound_13680", "mw": 189.22 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])O)Cl)[N+](=O)[O-]", "cid": 13681, "name": "Compound_13681", "mw": 218.55 }, { "smiles": "CC(C(C1=CC(=C(C=C1)O)O)O)[NH2+]C.[Cl-]", "cid": 13682, "name": "Compound_13682", "mw": 233.69 }, { "smiles": "CC(C(C1=CC(=C(C=C1)O)O)O)NC", "cid": 13683, "name": "Compound_13683", "mw": 197.23 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=NN=C(N)N.Cl", "cid": 13684, "name": "Compound_13684", "mw": 233.61 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=NN=C(N)N", "cid": 13685, "name": "Compound_13685", "mw": 197.15 }, { "smiles": "C1=CC=C(C=C1)OCC(=O)OCCCl", "cid": 13686, "name": "Compound_13686", "mw": 214.65 }, { "smiles": "CC1=CC(=NO1)CC[NH+]2CCCCC2.[Cl-]", "cid": 13687, "name": "Compound_13687", "mw": 230.74 }, { "smiles": "CC1=CC(=NO1)CCN2CCCCC2", "cid": 13688, "name": "Compound_13688", "mw": 194.28 }, { "smiles": "CCOP(=O)(N=C1SCCS1)OCC", "cid": 13689, "name": "Compound_13689", "mw": 255.3 }, { "smiles": "C1CCCCCC(=O)NCCCCC1", "cid": 13690, "name": "Compound_13690", "mw": 197.32 }, { "smiles": "C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(O)O", "cid": 13693, "name": "Compound_13693", "mw": 216.31 }, { "smiles": "C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)Cl", "cid": 13694, "name": "Compound_13694", "mw": 212.68 }, { "smiles": "C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)N", "cid": 13695, "name": "Compound_13695", "mw": 193.25 }, { "smiles": "C1=CC=C(C=C1)C(C=O)C2=CC=CC=C2", "cid": 13696, "name": "Compound_13696", "mw": 196.25 }, { "smiles": "C1CCC(CC1)N(C2CCCCC2)N=O", "cid": 13697, "name": "Compound_13697", "mw": 210.32 }, { "smiles": "C1=CC=C(C=C1)C2=CC3=CC=CC=C3N2", "cid": 13698, "name": "Compound_13698", "mw": 193.25 }, { "smiles": "CC(=O)ON=C(C1=CC=C(C=C1)OC)N", "cid": 13699, "name": "Compound_13699", "mw": 208.22 }, { "smiles": "CCCCCCCCC1=CC=CC=C1O", "cid": 13700, "name": "Compound_13700", "mw": 206.33 }, { "smiles": "CC(C)[NH2+]CC(C1=CC(=C(C=C1)O)O)O.[Cl-]", "cid": 13701, "name": "Compound_13701", "mw": 247.72 }, { "smiles": "C1=CC=C(C=C1)COC2=CC(=CC=C2)Cl", "cid": 13702, "name": "Compound_13702", "mw": 218.68 }, { "smiles": "CC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 13703, "name": "Compound_13703", "mw": 329.83 }, { "smiles": "CC1=NC(=NC(=N1)OCC=C)C(Cl)(Cl)Cl", "cid": 13704, "name": "Compound_13704", "mw": 268.53 }, { "smiles": "CC1=CC=C(C=C1)N=NC2=CC=CC=C2", "cid": 13705, "name": "Compound_13705", "mw": 196.25 }, { "smiles": "C1=CC(=CC=C1C[C@@H](C(=O)O)N)[N+](=O)[O-]", "cid": 13706, "name": "Compound_13706", "mw": 210.19 }, { "smiles": "CCOP(=O)(N=C1SCC(S1)C)OCC", "cid": 13707, "name": "Compound_13707", "mw": 269.33 }, { "smiles": "COP(=O)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 13708, "name": "Compound_13708", "mw": 247.14 }, { "smiles": "COC1=NN(C(=O)S1)CSP(=S)(OC)OC", "cid": 13709, "name": "Compound_13709", "mw": 302.34 }, { "smiles": "COC1=C(C=C2C3=CC=CC=C3OC2=C1)N", "cid": 13710, "name": "Compound_13710", "mw": 213.24 }, { "smiles": "C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O", "cid": 13711, "name": "Compound_13711", "mw": 227.22 }, { "smiles": "C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O", "cid": 13712, "name": "Compound_13712", "mw": 228.2 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC(=CC3=N2)N)N", "cid": 13713, "name": "Compound_13713", "mw": 209.25 }, { "smiles": "C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)Cl", "cid": 13714, "name": "Compound_13714", "mw": 249.14 }, { "smiles": "C[NH+](C)CCC1=CC(=NO1)C2=CC=CC=C2.[Cl-]", "cid": 13716, "name": "Compound_13716", "mw": 252.75 }, { "smiles": "CN(C)CCC1=CC(=NO1)C2=CC=CC=C2", "cid": 13717, "name": "Compound_13717", "mw": 216.28 }, { "smiles": "CCN(CC)CC1COC2=CC=CC=C2O1", "cid": 13718, "name": "Compound_13718", "mw": 221.3 }, { "smiles": "CC1=CC(=C(C=C1)O)N=NC2=CC=CC=C2", "cid": 13719, "name": "Compound_13719", "mw": 212.25 }, { "smiles": "C1=CC=C(C=C1)SC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 13720, "name": "Compound_13720", "mw": 231.28 }, { "smiles": "COP(=S)(OC)SCSC1=CC=C(C=C1)Cl", "cid": 13721, "name": "Compound_13721", "mw": 314.82 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2CCCCC2", "cid": 13722, "name": "Compound_13722", "mw": 254.35 }, { "smiles": "CN(CSC1=CC=C(C=C1)Cl)C2=CC=CC=C2", "cid": 13723, "name": "Compound_13723", "mw": 263.79 }, { "smiles": "C1CC[NH+](C1)CCOCC(C2=CC=CC=C2)O.[Cl-]", "cid": 13724, "name": "Compound_13724", "mw": 271.79 }, { "smiles": "C(CBr)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 13725, "name": "Compound_13725", "mw": 422.75 }, { "smiles": "C1=CC(=O)C=CC1=NC2=CC(=C(C(=C2)Cl)O)Cl", "cid": 13726, "name": "Compound_13726", "mw": 268.1 }, { "smiles": "C1CCC(CC1)(C2=CC=CC=C2)[NH+]3CCCCC3.[Cl-]", "cid": 13727, "name": "Compound_13727", "mw": 279.85 }, { "smiles": "CN(C)C(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 13728, "name": "Compound_13728", "mw": 239.32 }, { "smiles": "CC(=O)OCC1=C(N2C(C(C2=O)N)SC1)C(=O)O", "cid": 13729, "name": "Compound_13729", "mw": 272.28 }, { "smiles": "C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O", "cid": 13730, "name": "Compound_13730", "mw": 251.25 }, { "smiles": "C1=CC=C2C(=C1)C=C(C(=O)O2)C3=C[N+](=CC=C3)[O-]", "cid": 13731, "name": "Compound_13731", "mw": 239.23 }, { "smiles": "C1=CC=NC(=C1)C2=CC3=C(C=CC(=C3)Br)OC2=O", "cid": 13732, "name": "Compound_13732", "mw": 302.13 }, { "smiles": "CCC(=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C", "cid": 13733, "name": "Compound_13733", "mw": 252.23 }, { "smiles": "C[NH+](C)CCN(CC1=CSC=C1)C2=CC=CC=N2.[Cl-]", "cid": 13734, "name": "Compound_13734", "mw": 297.86 }, { "smiles": "C[N+](=C1C=CC2=NC3=C(C=C(C=C3)N)SC2=C1)C.[Cl-]", "cid": 13735, "name": "Compound_13735", "mw": 291.81 }, { "smiles": "CCC(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)O", "cid": 13737, "name": "Compound_13737", "mw": 240.3 }, { "smiles": "CCN(CC)CCC1=NC(=NO1)C2=CC=CC=C2", "cid": 13738, "name": "Compound_13738", "mw": 245.33 }, { "smiles": "C1=CC(=CC=C1C(=O)OCCO)C(=O)OCCO", "cid": 13739, "name": "Compound_13739", "mw": 254.24 }, { "smiles": "CCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]", "cid": 13740, "name": "Compound_13740", "mw": 283.89 }, { "smiles": "C(CCl)OC1=NC(=NC(=N1)OCCCl)OCCCl", "cid": 13742, "name": "Compound_13742", "mw": 316.57 }, { "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)CCOC(=O)N", "cid": 13743, "name": "Compound_13743", "mw": 271.27 }, { "smiles": "COP(=O)(OC)OC(=CCl)C1=CC(=C(C=C1Cl)Cl)Cl", "cid": 13745, "name": "Compound_13745", "mw": 365.96 }, { "smiles": "COP(=O)(OC)SCN1C(=O)C2=CC=CC=C2N=N1", "cid": 13746, "name": "Compound_13746", "mw": 301.26 }, { "smiles": "CC1=C(C=CC=C1Cl)N=C=NC2=C(C(=CC=C2)Cl)C", "cid": 13747, "name": "Compound_13747", "mw": 291.18 }, { "smiles": "C1=CC=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 13748, "name": "Compound_13748", "mw": 259.22 }, { "smiles": "CCOC(=O)C=C(C)NC(C1=CC=CC=C1)C(=O)O", "cid": 13750, "name": "Compound_13750", "mw": 263.29 }, { "smiles": "CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=C2", "cid": 13751, "name": "Compound_13751", "mw": 254.38 }, { "smiles": "CN1C(=O)C(SC1=S)N=NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 13752, "name": "Compound_13752", "mw": 296.33 }, { "smiles": "C1=CC=C(C=C1)C(=NNC2=CC=C(C=C2)[N+](=O)[O-])Br", "cid": 13753, "name": "Compound_13753", "mw": 320.15 }, { "smiles": "CCOP(=O)(OCC)OC1=NC(=NC(=C1)C)C(C)C", "cid": 13754, "name": "Compound_13754", "mw": 288.28 }, { "smiles": "CCOC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N", "cid": 13755, "name": "Compound_13755", "mw": 294.34 }, { "smiles": "C1C(=O)N=C2C=CC(=CC2=C(N1O)C3=CC=CC=C3)Cl", "cid": 13756, "name": "Compound_13756", "mw": 286.72 }, { "smiles": "CC1=CC2=C(C=C1)N=C3C(=C2C)C=CC4=CC=CC=C43", "cid": 13757, "name": "Compound_13757", "mw": 257.34 }, { "smiles": "CC1=CC(=C(C=C1OC(=O)C)C(C)C)OCC[NH+](C)C.[Cl-]", "cid": 13758, "name": "Compound_13758", "mw": 315.84 }, { "smiles": "CC1=CC(=CC=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 13759, "name": "Compound_13759", "mw": 273.25 }, { "smiles": "C1=CC=C2C(=C1)N=C(S2)CCC3=NC4=CC=CC=C4S3", "cid": 13760, "name": "Compound_13760", "mw": 296.42 }, { "smiles": "CCC1=CC(=C(C=C1)F)NC(=O)CC(C)N(CC)CC", "cid": 13761, "name": "Compound_13761", "mw": 280.39 }, { "smiles": "CCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]", "cid": 13762, "name": "Compound_13762", "mw": 311.94 }, { "smiles": "C1=CC(=CC=C1C(=O)NN=CC2=CC=C(O2)[N+](=O)[O-])O", "cid": 13764, "name": "Compound_13764", "mw": 275.22 }, { "smiles": "CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CCCC[C@H]34)C)O", "cid": 13765, "name": "Compound_13765", "mw": 288.47 }, { "smiles": "C[C@@]1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)C)O", "cid": 13766, "name": "Compound_13766", "mw": 284.4 }, { "smiles": "CC1=C2C(C(C3=CC=CC=C3C2=CC4=CC=CC=C14)O)O", "cid": 13767, "name": "Compound_13767", "mw": 276.33 }, { "smiles": "CN(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O", "cid": 13768, "name": "Compound_13768", "mw": 299.37 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=CC(=O)C=C[C@]34C", "cid": 13769, "name": "Compound_13769", "mw": 300.4 }, { "smiles": "CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1.Cl", "cid": 13770, "name": "Compound_13770", "mw": 323.87 }, { "smiles": "C1=CC=C(C=C1)C2=CC3=C(C=CC=C3C4=CC=CC=C4)C=C2", "cid": 13771, "name": "Compound_13771", "mw": 280.37 }, { "smiles": "C1CC[NH+](C1)CC(=O)CC(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 13772, "name": "Compound_13772", "mw": 329.87 }, { "smiles": "C1CCN(C1)CC(=O)CC(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 13773, "name": "Compound_13773", "mw": 293.41 }, { "smiles": "C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 13774, "name": "Compound_13774", "mw": 304.22 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 13775, "name": "Compound_13775", "mw": 304.22 }, { "smiles": "C[N+](C)(C)CCCCCC[N+](C)(C)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]", "cid": 13776, "name": "Compound_13776", "mw": 516.73 }, { "smiles": "CC[NH+](CC)CC1=NOC(=C1)C.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 13777, "name": "Compound_13777", "mw": 360.36 }, { "smiles": "CCN(CC)CC1=NOC(=C1)C", "cid": 13778, "name": "Compound_13778", "mw": 168.24 }, { "smiles": "CC[NH+](CC)CCC1=NOC(=C1)C.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 13779, "name": "Compound_13779", "mw": 374.39 }, { "smiles": "CCN(CC)CCC1=NOC(=C1)C", "cid": 13780, "name": "Compound_13780", "mw": 182.27 }, { "smiles": "C[NH+]1CC(=O)N=C1N.C1=CC2=C(C=C1O)C(=CN2)CC[NH3+].[O-]S(=O)(=O)[O-]", "cid": 13781, "name": "Compound_13781", "mw": 387.42 }, { "smiles": "CC1(C(=O)N(C(=O)N1CN2CCOCC2)CN3CCOCC3)C", "cid": 13782, "name": "Compound_13782", "mw": 326.4 }, { "smiles": "CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)OC(C)C", "cid": 13783, "name": "Compound_13783", "mw": 326.31 }, { "smiles": "C1CC[NH+](CC1)CC(=O)CC(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 13784, "name": "Compound_13784", "mw": 343.9 }, { "smiles": "C1CCN(CC1)CC(=O)CC(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 13785, "name": "Compound_13785", "mw": 307.44 }, { "smiles": "C1COCC[NH+]1CC(=O)CC(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 13786, "name": "Compound_13786", "mw": 345.87 }, { "smiles": "C1COCCN1CC(=O)CC(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 13787, "name": "Compound_13787", "mw": 309.41 }, { "smiles": "C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C", "cid": 13789, "name": "Compound_13789", "mw": 340.46 }, { "smiles": "CC1=CC2C3CC[C@](C3(CCC2C4(C1=CC(=O)CC4)C)C)(C)C(=O)C", "cid": 13790, "name": "Compound_13790", "mw": 340.51 }, { "smiles": "CCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C", "cid": 13791, "name": "Compound_13791", "mw": 356.51 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCC(C(=O)O)N)O)O)N", "cid": 13792, "name": "Compound_13792", "mw": 384.42 }, { "smiles": "B1(N(B(N(B(N1Cl)C2=CC=CC=C2)Cl)C3=CC=CC=C3)Cl)C4=CC=CC=C4", "cid": 13793, "name": "Compound_13793", "mw": 412.13 }, { "smiles": "C1=CC(=CC=C1C(C(COC(=O)CCC(=O)[O-])NC(=O)C(Cl)Cl)O)[N+](=O)[O-].[Na+]", "cid": 13794, "name": "Compound_13794", "mw": 445.19 }, { "smiles": "CC(=O)OCOC(=O)C1C(SC2N1C(=O)C2NC(=O)CC3=CC=CC=C3)(C)C", "cid": 13795, "name": "Compound_13795", "mw": 406.46 }, { "smiles": "CCOC1=C(C=C(C=C1)CC2=[NH+]C=CC3=CC(=C(C=C32)OCC)OCC)OCC.[Cl-]", "cid": 13796, "name": "Compound_13796", "mw": 431.96 }, { "smiles": "CC[NH+](CC)CCC1=CC(=NO1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 13797, "name": "Compound_13797", "mw": 436.46 }, { "smiles": "CCN(CC)CCC1=CC(=NO1)C2=CC=CC=C2", "cid": 13798, "name": "Compound_13798", "mw": 244.34 }, { "smiles": "C1CC[NH+](CC1)CCC2=NOC(=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 13799, "name": "Compound_13799", "mw": 448.47 }, { "smiles": "C1CCN(CC1)CCC2=NOC(=C2)C3=CC=CC=C3", "cid": 13800, "name": "Compound_13800", "mw": 256.35 }, { "smiles": "CC(=O)C1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)C(F)(F)F)C)OC(=O)C", "cid": 13801, "name": "Compound_13801", "mw": 440.5 }, { "smiles": "C[C@H]1C[C@H]2C3CCC4=CC(=O)C=CC4([C@]3([C@H](CC2([C@]1(C(=O)COC(=O)C)O)C)O)F)C", "cid": 13802, "name": "Compound_13802", "mw": 434.5 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O)N.[Na+].[Na+]", "cid": 13803, "name": "Compound_13803", "mw": 551.15 }, { "smiles": "C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O", "cid": 13804, "name": "Compound_13804", "mw": 488.33 }, { "smiles": "CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.[Cl-]", "cid": 13806, "name": "Compound_13806", "mw": 479.02 }, { "smiles": "CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC", "cid": 13807, "name": "Compound_13807", "mw": 442.56 }, { "smiles": "CCCC(=O)C1=C(C(=C(C(=C1O)C)OC)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O", "cid": 13808, "name": "Compound_13808", "mw": 460.52 }, { "smiles": "C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COP(=O)(O)O)CCC5=CC(=O)C=C[C@@]53C)F)O", "cid": 13809, "name": "Compound_13809", "mw": 514.48 }, { "smiles": "CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 13810, "name": "Compound_13810", "mw": 528.6 }, { "smiles": "CC(C[NH+]1CCN(CC1)C(=O)C2=CC(=C(C(=C2)OC)OC)OC)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Cl-]", "cid": 13812, "name": "Compound_13812", "mw": 569.05 }, { "smiles": "CC(CN1CCN(CC1)C(=O)C2=CC(=C(C(=C2)OC)OC)OC)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 13813, "name": "Compound_13813", "mw": 532.59 }, { "smiles": "C1=CC=C(C=C1)C(=C2C3C=C(C2C4C3C(=O)NC4=O)C(C5=CC=CC=C5)(C6=CC=CC=N6)O)C7=CC=CC=N7", "cid": 13814, "name": "Compound_13814", "mw": 511.58 }, { "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])N)C)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N.[Na+].[Na+]", "cid": 13816, "name": "Compound_13816", "mw": 724.73 }, { "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)N)C)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N", "cid": 13817, "name": "Compound_13817", "mw": 680.77 }, { "smiles": "CP(=O)(O)O", "cid": 13818, "name": "Compound_13818", "mw": 96.02 }, { "smiles": "CC[Si](CC)(CC)Cl", "cid": 13819, "name": "Compound_13819", "mw": 150.72 }, { "smiles": "CC[Sn](CC)(CC)Cl", "cid": 13820, "name": "Compound_13820", "mw": 241.35 }, { "smiles": "CC[SnH](CC)CC", "cid": 13822, "name": "Compound_13822", "mw": 206.9 }, { "smiles": "CCC[Ge](CCC)(CCC)CCC", "cid": 13824, "name": "Compound_13824", "mw": 244.97 }, { "smiles": "C([N+](=O)[O-])([N+](=O)[O-])Br", "cid": 13825, "name": "Compound_13825", "mw": 184.93 }, { "smiles": "C(=O)(C(=O)NN)NN", "cid": 13826, "name": "Compound_13826", "mw": 118.1 }, { "smiles": "C(CN)C(C(=O)O)S", "cid": 13827, "name": "Compound_13827", "mw": 135.19 }, { "smiles": "CC(C)CN(CC(C)C)N=O", "cid": 13829, "name": "Compound_13829", "mw": 158.24 }, { "smiles": "CCO[SiH](OCC)OCC", "cid": 13830, "name": "Compound_13830", "mw": 164.28 }, { "smiles": "CCCCP(CCCC)CCCC", "cid": 13831, "name": "Compound_13831", "mw": 202.32 }, { "smiles": "CCOC(=O)CNC(=O)C=[N+]=[N-]", "cid": 13832, "name": "Compound_13832", "mw": 171.16 }, { "smiles": "CCCCN(CCCC)Cl", "cid": 13834, "name": "Compound_13834", "mw": 163.69 }, { "smiles": "C=CCOC(=O)C=C", "cid": 13835, "name": "Compound_13835", "mw": 112.13 }, { "smiles": "C[N+](C)(C)CCCl.[Cl-]", "cid": 13836, "name": "Compound_13836", "mw": 158.07 }, { "smiles": "C[Si](C)(C)N[Si](C)(C)C", "cid": 13838, "name": "Compound_13838", "mw": 161.4 }, { "smiles": "CCCCCOP(=O)(C)OCCCCC", "cid": 13839, "name": "Compound_13839", "mw": 236.29 }, { "smiles": "CS(=O)(=O)OCC[NH2+]CCOS(=O)(=O)C.[Cl-]", "cid": 13840, "name": "Compound_13840", "mw": 297.78 }, { "smiles": "CS(=O)(=O)OCCNCCOS(=O)(=O)C", "cid": 13841, "name": "Compound_13841", "mw": 261.32 }, { "smiles": "C(NC(=O)N)O", "cid": 13842, "name": "Compound_13842", "mw": 90.08 }, { "smiles": "CC(=O)OCC#N", "cid": 13843, "name": "Compound_13843", "mw": 99.09 }, { "smiles": "CCCCCCCC(CC)Cl", "cid": 13844, "name": "Compound_13844", "mw": 176.73 }, { "smiles": "CCCCCCCCC(C)CC", "cid": 13845, "name": "Compound_13845", "mw": 170.34 }, { "smiles": "CCOCCOCCOC", "cid": 13847, "name": "Compound_13847", "mw": 148.2 }, { "smiles": "CCCCCCCCCCCl", "cid": 13848, "name": "Compound_13848", "mw": 176.73 }, { "smiles": "CCCCCCCCCCCCCCC(=O)O", "cid": 13849, "name": "Compound_13849", "mw": 242.4 }, { "smiles": "CCCC=CC=CCCCCCCCCCO", "cid": 13850, "name": "Compound_13850", "mw": 238.41 }, { "smiles": "C1=CSC(=C1)Br", "cid": 13851, "name": "Compound_13851", "mw": 163.04 }, { "smiles": "C1CC(=O)SC1", "cid": 13852, "name": "Compound_13852", "mw": 102.16 }, { "smiles": "CCCC1CO1", "cid": 13853, "name": "Compound_13853", "mw": 86.13 }, { "smiles": "C1=CNC(=C1)C=O", "cid": 13854, "name": "Compound_13854", "mw": 95.1 }, { "smiles": "CC1CCC(O1)C", "cid": 13855, "name": "Compound_13855", "mw": 100.16 }, { "smiles": "CC=C1CCCCC1", "cid": 13856, "name": "Compound_13856", "mw": 110.2 }, { "smiles": "CC1=CC=[N+](C=C1)[O-]", "cid": 13857, "name": "Compound_13857", "mw": 109.13 }, { "smiles": "CC1=C[N+](=CC=C1)[O-]", "cid": 13858, "name": "Compound_13858", "mw": 109.13 }, { "smiles": "CC1(CCOS(=O)O1)C", "cid": 13859, "name": "Compound_13859", "mw": 150.2 }, { "smiles": "C=C1CCC(CC1)CO", "cid": 13860, "name": "Compound_13860", "mw": 126.2 }, { "smiles": "CCCCC1CCCO1", "cid": 13861, "name": "Compound_13861", "mw": 128.22 }, { "smiles": "CC1=CC(=O)C=C(O1)C", "cid": 13862, "name": "Compound_13862", "mw": 124.14 }, { "smiles": "C1=C(N=C(N=C1N)N)N", "cid": 13863, "name": "Compound_13863", "mw": 125.14 }, { "smiles": "C[S+](C)C1=CC=C(C=C1)O.[Cl-]", "cid": 13865, "name": "Compound_13865", "mw": 190.69 }, { "smiles": "C1=CC=C(C=C1)[NH2+]CCBr.[Br-]", "cid": 13867, "name": "Compound_13867", "mw": 280.99 }, { "smiles": "C1=CC=C(C=C1)NCCBr", "cid": 13868, "name": "Compound_13868", "mw": 200.08 }, { "smiles": "CCC12COP(=O)(OC1)OC2", "cid": 13869, "name": "Compound_13869", "mw": 178.12 }, { "smiles": "CC1=C(C(=CC(=C1Cl)Cl)Cl)Cl", "cid": 13870, "name": "Compound_13870", "mw": 229.92 }, { "smiles": "CC1=CC(=C(C(=C1Cl)Cl)Cl)Cl", "cid": 13871, "name": "Compound_13871", "mw": 229.92 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2", "cid": 13872, "name": "Compound_13872", "mw": 147.18 }, { "smiles": "CC1=NC2=C(S1)C=CC(=C2)Cl", "cid": 13873, "name": "Compound_13873", "mw": 183.66 }, { "smiles": "CN(C1=CC=C(C=C1)Cl)N=O", "cid": 13874, "name": "Compound_13874", "mw": 170.6 }, { "smiles": "CN(C)C1=NC(=[N+](C)C)SS1.[Cl-]", "cid": 13875, "name": "Compound_13875", "mw": 225.77 }, { "smiles": "CC(C)(C)CC1=CC=CC=C1", "cid": 13877, "name": "Compound_13877", "mw": 148.25 }, { "smiles": "CCNC1=NC(=NC(=N1)N)Cl", "cid": 13878, "name": "Compound_13878", "mw": 173.61 }, { "smiles": "CCC(=O)CC1=CC=CC=C1", "cid": 13879, "name": "Compound_13879", "mw": 148.2 }, { "smiles": "CNC(=O)NC1=CC=CC=C1", "cid": 13880, "name": "Compound_13880", "mw": 150.18 }, { "smiles": "CC(=O)OCC1=CC=CC=N1", "cid": 13881, "name": "Compound_13881", "mw": 151.16 }, { "smiles": "C1=CC=C(C(=C1)C#N)C(=O)CCl", "cid": 13882, "name": "Compound_13882", "mw": 179.61 }, { "smiles": "C1=CC=C(C(=C1)C2=NN=CO2)O", "cid": 13883, "name": "Compound_13883", "mw": 162.15 }, { "smiles": "C1CC(=O)OC1C2=CC=CC=C2", "cid": 13884, "name": "Compound_13884", "mw": 162.19 }, { "smiles": "CC1CC2CCCCC2CC1C", "cid": 13885, "name": "Compound_13885", "mw": 166.31 }, { "smiles": "C1=CC=C(C=C1)C2=CN=CC=C2", "cid": 13886, "name": "Compound_13886", "mw": 155.2 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC=N2", "cid": 13887, "name": "Compound_13887", "mw": 155.2 }, { "smiles": "CC(=O)C1=CC=C(C=C1)C(=O)C", "cid": 13888, "name": "Compound_13888", "mw": 162.19 }, { "smiles": "CCC1=NC(=NC(=N1)CC)CC", "cid": 13889, "name": "Compound_13889", "mw": 165.24 }, { "smiles": "CC(C)(CC(=O)O)C1=CC=CC=C1", "cid": 13890, "name": "Compound_13890", "mw": 178.23 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C=C(C2=O)Cl", "cid": 13891, "name": "Compound_13891", "mw": 192.6 }, { "smiles": "C1CCC(=C2CCCCC2=O)CC1", "cid": 13892, "name": "Compound_13892", "mw": 178.27 }, { "smiles": "C1=CC=C(C=C1)C(CCC(=O)O)N", "cid": 13893, "name": "Compound_13893", "mw": 179.22 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)C(C)(C)C", "cid": 13895, "name": "Compound_13895", "mw": 190.33 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=O)O", "cid": 13896, "name": "Compound_13896", "mw": 294.35 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3S2=O", "cid": 13898, "name": "Compound_13898", "mw": 200.26 }, { "smiles": "CC(CC1=CNC2=C1C=CC=C2Cl)[NH3+].[Cl-]", "cid": 13899, "name": "Compound_13899", "mw": 245.15 }, { "smiles": "CC(CC1=CNC2=C1C=CC=C2Cl)N", "cid": 13900, "name": "Compound_13900", "mw": 208.69 }, { "smiles": "CCN(C1=CC=CC=C1)C(=O)OCC", "cid": 13901, "name": "Compound_13901", "mw": 193.25 }, { "smiles": "CCC(C)C1=CC=C(C=C1)C(C)CC", "cid": 13902, "name": "Compound_13902", "mw": 190.33 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)NC)SC", "cid": 13904, "name": "Compound_13904", "mw": 213.31 }, { "smiles": "CCNC1=NC(=NC(=N1)SC)NCC", "cid": 13905, "name": "Compound_13905", "mw": 213.31 }, { "smiles": "CCN(CC)C(=O)NC1=CC=CC=C1", "cid": 13906, "name": "Compound_13906", "mw": 192.26 }, { "smiles": "C1=CC(=CC=C1CN=C=O)CN=C=O", "cid": 13907, "name": "Compound_13907", "mw": 188.19 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3S2(=O)=O", "cid": 13908, "name": "Compound_13908", "mw": 216.26 }, { "smiles": "CCOC(=O)CN1C(=NC=C1[N+](=O)[O-])C", "cid": 13909, "name": "Compound_13909", "mw": 213.19 }, { "smiles": "CN(C)C(=O)OC1=C2C=CSC2=CC=C1", "cid": 13910, "name": "Compound_13910", "mw": 221.28 }, { "smiles": "C1=CC2=C(C=C1Cl)C(=O)NC(O2)CCCl", "cid": 13911, "name": "Compound_13911", "mw": 246.09 }, { "smiles": "C[NH+](C)CC1=NOC(=C1)C2=CC=CC=C2.[Cl-]", "cid": 13912, "name": "Compound_13912", "mw": 238.72 }, { "smiles": "CN(C)CC1=NOC(=C1)C2=CC=CC=C2", "cid": 13913, "name": "Compound_13913", "mw": 202.26 }, { "smiles": "CCCC1=NC(=NC(=N1)CCC)CCC", "cid": 13914, "name": "Compound_13914", "mw": 207.32 }, { "smiles": "C1CC2C=CC1C(C2(C#N)C#N)(C#N)C#N", "cid": 13915, "name": "Compound_13915", "mw": 208.22 }, { "smiles": "C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl", "cid": 13916, "name": "Compound_13916", "mw": 257.08 }, { "smiles": "CCC(C)C1=C(C=CC(=C1)OC(=O)NC)C", "cid": 13917, "name": "Compound_13917", "mw": 221.3 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2Cl", "cid": 13918, "name": "Compound_13918", "mw": 231.68 }, { "smiles": "CSC1=NC(=NC(=N1)NCC=C)NCC=C", "cid": 13919, "name": "Compound_13919", "mw": 237.33 }, { "smiles": "C1=CC(=CC=C1CO[NH+]=C(N)N)Cl.[N+](=O)([O-])[O-]", "cid": 13920, "name": "Compound_13920", "mw": 262.65 }, { "smiles": "C1=CC(=CC=C1CON=C(N)N)Cl", "cid": 13921, "name": "Compound_13921", "mw": 199.64 }, { "smiles": "C1=CC=C(C=C1)OCCCN=C(N)N.C1=CC=C(C=C1)OCCCN=C(N)N.OS(=O)(=O)O", "cid": 13922, "name": "Compound_13922", "mw": 484.58 }, { "smiles": "C1=CC=C(C=C1)OCCCN=C(N)N", "cid": 13923, "name": "Compound_13923", "mw": 193.25 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC=CC=C3C2=NO", "cid": 13924, "name": "Compound_13924", "mw": 221.26 }, { "smiles": "CNC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2", "cid": 13925, "name": "Compound_13925", "mw": 245.71 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)O2", "cid": 13926, "name": "Compound_13926", "mw": 223.23 }, { "smiles": "C1[C@@H](O[C@@H](C1O)CO)N2C=C(C(=NC2=O)N)Br", "cid": 13927, "name": "Compound_13927", "mw": 306.12 }, { "smiles": "C1=CC=C(C=C1)C(CNC2=[NH+]C=C(C=C2)Br)O.[Cl-]", "cid": 13928, "name": "Compound_13928", "mw": 329.62 }, { "smiles": "C1=CC=C(C=C1)C(CNC2=NC=C(C=C2)Br)O", "cid": 13929, "name": "Compound_13929", "mw": 293.16 }, { "smiles": "C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 13930, "name": "Compound_13930", "mw": 389.32 }, { "smiles": "C=CCN1C(=O)N(C(=O)N(C1=O)CC=C)CC=C", "cid": 13931, "name": "Compound_13931", "mw": 249.27 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=C(C=C1C)C)C.[Cl-]", "cid": 13932, "name": "Compound_13932", "mw": 284.83 }, { "smiles": "C[N+](C)(C)CC1(COC(OC1)C2=CC=CC=C2)CO.[Br-]", "cid": 13933, "name": "Compound_13933", "mw": 346.26 }, { "smiles": "CC(C)CC1C(=O)NC(=O)N(C1=O)C2CCCCC2", "cid": 13935, "name": "Compound_13935", "mw": 266.34 }, { "smiles": "COCCCNCC(C1COC2=CC=CC=C2O1)O", "cid": 13937, "name": "Compound_13937", "mw": 267.32 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)O.C(CNCCS)C(=O)N", "cid": 13938, "name": "Compound_13938", "mw": 320.44 }, { "smiles": "C(CNCCS)C(=O)N", "cid": 13939, "name": "Compound_13939", "mw": 148.23 }, { "smiles": "C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 13940, "name": "Compound_13940", "mw": 422.93 }, { "smiles": "CC1(OCC(CO1)(C[N+](C)(C)C)CO)C2=CC=CC=C2.[Br-]", "cid": 13941, "name": "Compound_13941", "mw": 360.29 }, { "smiles": "CN(C)P(=O)(N1C(=NC(=N1)C2=CC=CC=C2)N)N(C)C", "cid": 13943, "name": "Compound_13943", "mw": 294.3 }, { "smiles": "CCCCC1C(=O)NC(=O)N(C1=O)C2CCC(CC2)O", "cid": 13944, "name": "Compound_13944", "mw": 282.34 }, { "smiles": "C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O", "cid": 13945, "name": "Compound_13945", "mw": 307.2 }, { "smiles": "C1(C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)O", "cid": 13946, "name": "Compound_13946", "mw": 492.65 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCCC2", "cid": 13947, "name": "Compound_13947", "mw": 310.42 }, { "smiles": "CC12CCC3C(C1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC", "cid": 13948, "name": "Compound_13948", "mw": 286.42 }, { "smiles": "CC12CCC3C(C1CC[C@@H]2O)CCC4C3(C[C@](C4)(C#C)O)C", "cid": 13951, "name": "Compound_13951", "mw": 302.46 }, { "smiles": "CC12CCC3C(C1CCC2=O)CCC4C3(C[C@](C4)(C#C)O)C", "cid": 13952, "name": "Compound_13952", "mw": 300.44 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCCCC2", "cid": 13953, "name": "Compound_13953", "mw": 324.45 }, { "smiles": "CC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3CCCCC3", "cid": 13954, "name": "Compound_13954", "mw": 300.36 }, { "smiles": "C1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)F)Br)C3=CC=CC=C3", "cid": 13955, "name": "Compound_13955", "mw": 353.23 }, { "smiles": "CC1=CC=C(C=C1)P(C2=CC=C(C=C2)C)C3=CC=C(C=C3)C", "cid": 13956, "name": "Compound_13956", "mw": 304.37 }, { "smiles": "CC12CCC(=O)C=C1CCC3C2=CCC4(C3CCC4(C)O)C", "cid": 13957, "name": "Compound_13957", "mw": 300.44 }, { "smiles": "CCCCC(C(=O)O)OC1=C(C=C(C(=C1I)NC(=O)C)I)I", "cid": 13961, "name": "Compound_13961", "mw": 643.0 }, { "smiles": "CC1=CC(=O)OC2=CC(=C(C=C12)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+]", "cid": 13962, "name": "Compound_13962", "mw": 396.26 }, { "smiles": "CC1=CC(=O)OC2=CC(=C(C=C12)OS(=O)(=O)O)OS(=O)(=O)O", "cid": 13963, "name": "Compound_13963", "mw": 352.3 }, { "smiles": "C[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CS3)O)C.[Br-]", "cid": 13964, "name": "Compound_13964", "mw": 412.35 }, { "smiles": "C[N+](C)(CC(=O)NC1=CC=CC=C1)CC(=O)NC2=CC=CC=C2.[Cl-]", "cid": 13966, "name": "Compound_13966", "mw": 347.85 }, { "smiles": "CCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3CCCCC3", "cid": 13968, "name": "Compound_13968", "mw": 314.39 }, { "smiles": "CCCCC1C(=O)NC(=O)N(C1=O)C2CCC(CC2)OC(=O)C", "cid": 13969, "name": "Compound_13969", "mw": 324.38 }, { "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O", "cid": 13970, "name": "Compound_13970", "mw": 318.46 }, { "smiles": "C1=CC(=CC=C1C2=NN=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]", "cid": 13971, "name": "Compound_13971", "mw": 312.24 }, { "smiles": "CC(C)C1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3CCCCC3", "cid": 13972, "name": "Compound_13972", "mw": 328.41 }, { "smiles": "CCCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3CCCCC3", "cid": 13973, "name": "Compound_13973", "mw": 328.41 }, { "smiles": "C=CCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3CCCCC3", "cid": 13974, "name": "Compound_13974", "mw": 326.4 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=CC4=C(C=C3N2)C(=O)C5=CC=CC=C5N4", "cid": 13976, "name": "Compound_13976", "mw": 312.33 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2SC(=O)C3=CC=CC=C3", "cid": 13977, "name": "Compound_13977", "mw": 333.41 }, { "smiles": "CCCCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3CCCCC3", "cid": 13978, "name": "Compound_13978", "mw": 342.44 }, { "smiles": "CN(C1=CC=CC2=CC=CC=C21)C(=S)OC3=CC4=CC=CC=C4C=C3", "cid": 13979, "name": "Compound_13979", "mw": 343.45 }, { "smiles": "CCCCCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3CCCCC3", "cid": 13980, "name": "Compound_13980", "mw": 356.47 }, { "smiles": "C1=CC(=CC(=C1)N=NC2=C(C=C(C=C2)N)N)N=NC3=C(C=C(C=C3)N)N", "cid": 13981, "name": "Compound_13981", "mw": 346.4 }, { "smiles": "C1CCC(CC1)C2C(=O)N(C(=O)N(C2=O)C3=CC=CC=C3)C4CCCCC4", "cid": 13982, "name": "Compound_13982", "mw": 368.48 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C", "cid": 13983, "name": "Compound_13983", "mw": 381.55 }, { "smiles": "CCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCCC)CCCC.Cl", "cid": 13985, "name": "Compound_13985", "mw": 419.05 }, { "smiles": "CCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCCC)CCCC", "cid": 13986, "name": "Compound_13986", "mw": 382.59 }, { "smiles": "C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)C5=CC=CC=C5)C", "cid": 13987, "name": "Compound_13987", "mw": 394.56 }, { "smiles": "C1CN(CCN1)CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F.Cl", "cid": 13988, "name": "Compound_13988", "mw": 451.37 }, { "smiles": "C1CN(CCN1)CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F", "cid": 13989, "name": "Compound_13989", "mw": 414.91 }, { "smiles": "CN1CCC(C1)OC(=O)N(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 13990, "name": "Compound_13990", "mw": 296.37 }, { "smiles": "C1=CC(=C(C=C1Cl)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)O.[Na+].[Na+]", "cid": 13991, "name": "Compound_13991", "mw": 518.82 }, { "smiles": "C1=CC(=C(C=C1Cl)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)O)O)O", "cid": 13992, "name": "Compound_13992", "mw": 474.86 }, { "smiles": "CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)C", "cid": 13993, "name": "Compound_13993", "mw": 432.56 }, { "smiles": "C1CCN(C1)CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4", "cid": 13995, "name": "Compound_13995", "mw": 367.88 }, { "smiles": "C1CCN(CC1)CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4", "cid": 13997, "name": "Compound_13997", "mw": 381.91 }, { "smiles": "C1COCCN1CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4.C(=CC(=O)O)C(=O)O", "cid": 13998, "name": "Compound_13998", "mw": 499.95 }, { "smiles": "C1COCCN1CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4", "cid": 13999, "name": "Compound_13999", "mw": 383.88 }, { "smiles": "CCN(CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCC2=CNC3=CC=CC=C32", "cid": 14000, "name": "Compound_14000", "mw": 454.57 }, { "smiles": "C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCC(C#N)(C4=CC=CC=C4)C5=CC=CC=C5", "cid": 14001, "name": "Compound_14001", "mw": 450.59 }, { "smiles": "CCCCC1(OCC(=O)C2(O1)C(CC3C2(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)C)OC", "cid": 14002, "name": "Compound_14002", "mw": 490.61 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N", "cid": 14003, "name": "Compound_14003", "mw": 587.16 }, { "smiles": "CCCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O", "cid": 14004, "name": "Compound_14004", "mw": 641.74 }, { "smiles": "CC(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C", "cid": 14005, "name": "Compound_14005", "mw": 512.42 }, { "smiles": "CCOCCN1CCN(CC1)CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F", "cid": 14009, "name": "Compound_14009", "mw": 487.02 }, { "smiles": "C=COCCN1CCN(CC1)CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F", "cid": 14011, "name": "Compound_14011", "mw": 485.0 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cr+3]", "cid": 14012, "name": "Compound_14012", "mw": 229.13 }, { "smiles": "C(=O)(O)[O-].[NH4+]", "cid": 14013, "name": "Compound_14013", "mw": 79.06 }, { "smiles": "C[Si](C)(O)O", "cid": 14014, "name": "Compound_14014", "mw": 92.17 }, { "smiles": "C[Sn](C)(C)Br", "cid": 14015, "name": "Compound_14015", "mw": 243.72 }, { "smiles": "C[Sn](C)(C)Cl", "cid": 14016, "name": "Compound_14016", "mw": 199.27 }, { "smiles": "C(N)P(=O)(O)O", "cid": 14017, "name": "Compound_14017", "mw": 111.04 }, { "smiles": "CCC(C)(CC)CC", "cid": 14018, "name": "Compound_14018", "mw": 114.23 }, { "smiles": "CC[Pb](CC)(CC)Cl", "cid": 14019, "name": "Compound_14019", "mw": 329.84 }, { "smiles": "CCC(CC)(CC)CC", "cid": 14020, "name": "Compound_14020", "mw": 128.26 }, { "smiles": "CCC[SnH](CCC)CCC", "cid": 14022, "name": "Compound_14022", "mw": 248.99 }, { "smiles": "CCCC[Sn]CCCC.CC(=O)O.CC(=O)O", "cid": 14023, "name": "Compound_14023", "mw": 353.05 }, { "smiles": "CCO[Si](CCCC#N)(OCC)OCC", "cid": 14024, "name": "Compound_14024", "mw": 231.37 }, { "smiles": "COCCO[Si](C=C)(OCCOC)OCCOC", "cid": 14025, "name": "Compound_14025", "mw": 280.39 }, { "smiles": "CC[N+](CC)(CC)CCCC[N+](CC)(CC)CC.[Br-].[Br-]", "cid": 14026, "name": "Compound_14026", "mw": 418.3 }, { "smiles": "CCOP(=O)(CC(=O)C)OCC", "cid": 14028, "name": "Compound_14028", "mw": 194.17 }, { "smiles": "CCOP(=O)(OCC)OP(OC)OC", "cid": 14029, "name": "Compound_14029", "mw": 246.14 }, { "smiles": "CCOP(OCC)OP(=O)(OC)OCC", "cid": 14030, "name": "Compound_14030", "mw": 260.16 }, { "smiles": "COP(OC)OP(=O)(OC)OC", "cid": 14031, "name": "Compound_14031", "mw": 218.08 }, { "smiles": "CCOP(OCC)OP(=O)(OC)OC", "cid": 14032, "name": "Compound_14032", "mw": 246.14 }, { "smiles": "CCOP(=O)(CCC(=O)C)OCC", "cid": 14033, "name": "Compound_14033", "mw": 208.19 }, { "smiles": "C(COP(=O)(OCCCCl)OCCCCl)CCl", "cid": 14034, "name": "Compound_14034", "mw": 327.57 }, { "smiles": "CCOC(=O)CSP(=S)(OC)OC", "cid": 14035, "name": "Compound_14035", "mw": 244.27 }, { "smiles": "CCOP(=S)(OCC)[S-].[NH4+]", "cid": 14036, "name": "Compound_14036", "mw": 203.27 }, { "smiles": "CC(C)(C)OOC(C)(C)C#CC(C)(C)OOC(C)(C)C", "cid": 14037, "name": "Compound_14037", "mw": 286.41 }, { "smiles": "CC(=O)NN", "cid": 14039, "name": "Compound_14039", "mw": 74.08 }, { "smiles": "CCC(C(C)C)C(C)C", "cid": 14040, "name": "Compound_14040", "mw": 128.26 }, { "smiles": "CCOC(=O)C(C(=O)OCC)NC(=O)C", "cid": 14041, "name": "Compound_14041", "mw": 217.22 }, { "smiles": "C=CC(C(C=C)O)O", "cid": 14042, "name": "Compound_14042", "mw": 114.14 }, { "smiles": "COC(=O)C(CSSCC(C(=O)OC)N)N", "cid": 14043, "name": "Compound_14043", "mw": 268.36 }, { "smiles": "C=CCC(C(=O)O)N", "cid": 14044, "name": "Compound_14044", "mw": 115.13 }, { "smiles": "CC(C)CC(C)C(C)C", "cid": 14045, "name": "Compound_14045", "mw": 128.26 }, { "smiles": "CC(C)COC(=O)C(=C)C#N", "cid": 14046, "name": "Compound_14046", "mw": 153.18 }, { "smiles": "CCCCCCC[CH2-].CCCCCCC[CH2-].CCCCCCC[CH2-].[Al+3]", "cid": 14048, "name": "Compound_14048", "mw": 366.65 }, { "smiles": "CCCCCCCCCCN(CCCCCCCCCC)CCCCCCCCCC", "cid": 14049, "name": "Compound_14049", "mw": 437.84 }, { "smiles": "CCCCC(CC)COP(=O)(O)O", "cid": 14050, "name": "Compound_14050", "mw": 210.21 }, { "smiles": "CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl", "cid": 14051, "name": "Compound_14051", "mw": 277.24 }, { "smiles": "CC[C@@H](CO)NCCN[C@@H](CC)CO", "cid": 14052, "name": "Compound_14052", "mw": 204.31 }, { "smiles": "CCOC(=O)CCCCC(CCCl)Cl", "cid": 14053, "name": "Compound_14053", "mw": 241.16 }, { "smiles": "CCOC(=O)CCCCC(CCCl)O", "cid": 14054, "name": "Compound_14054", "mw": 222.71 }, { "smiles": "C#CC#N", "cid": 14055, "name": "Compound_14055", "mw": 51.05 }, { "smiles": "C(CCl)C(Cl)(Cl)Cl", "cid": 14056, "name": "Compound_14056", "mw": 181.88 }, { "smiles": "CC(C)(C)CC(=O)O", "cid": 14057, "name": "Compound_14057", "mw": 116.16 }, { "smiles": "CC(C)(C)CC(C)(C)C", "cid": 14058, "name": "Compound_14058", "mw": 128.26 }, { "smiles": "CC(C)(C)CC(C)(C)N=C(N)N.Cl", "cid": 14059, "name": "Compound_14059", "mw": 207.75 }, { "smiles": "CC(C)(C)CC(C)(C)N=C(N)N", "cid": 14060, "name": "Compound_14060", "mw": 171.29 }, { "smiles": "C(C[Si](Cl)(Cl)Cl)C#N", "cid": 14061, "name": "Compound_14061", "mw": 188.52 }, { "smiles": "CCCCCC(C)(C)C", "cid": 14062, "name": "Compound_14062", "mw": 128.26 }, { "smiles": "C(CC#N)C[Si](Cl)(Cl)Cl", "cid": 14063, "name": "Compound_14063", "mw": 202.54 }, { "smiles": "CC(C)[Hg]C(C)C", "cid": 14064, "name": "Compound_14064", "mw": 286.77 }, { "smiles": "CCOC(=O)CCCCC(=O)Cl", "cid": 14065, "name": "Compound_14065", "mw": 192.64 }, { "smiles": "CC(=O)CCCO", "cid": 14066, "name": "Compound_14066", "mw": 102.13 }, { "smiles": "CC(C)(C)CCC(C)(C)C", "cid": 14067, "name": "Compound_14067", "mw": 142.29 }, { "smiles": "C(#CC#N)C#N", "cid": 14068, "name": "Compound_14068", "mw": 76.06 }, { "smiles": "CC(C)CCCC(C)C", "cid": 14069, "name": "Compound_14069", "mw": 128.26 }, { "smiles": "CC(C)CCCCC(C)C", "cid": 14070, "name": "Compound_14070", "mw": 142.29 }, { "smiles": "CCCCCCCCCCCCCOC(=O)C", "cid": 14071, "name": "Compound_14071", "mw": 242.4 }, { "smiles": "CC1CS1", "cid": 14072, "name": "Compound_14072", "mw": 74.15 }, { "smiles": "CN1CC1", "cid": 14073, "name": "Compound_14073", "mw": 57.1 }, { "smiles": "C1CN1CCO", "cid": 14074, "name": "Compound_14074", "mw": 87.12 }, { "smiles": "C1COS(=O)(=O)O1", "cid": 14075, "name": "Compound_14075", "mw": 124.12 }, { "smiles": "C1CN1CCCN", "cid": 14076, "name": "Compound_14076", "mw": 100.17 }, { "smiles": "C1CN1CCC#N", "cid": 14077, "name": "Compound_14077", "mw": 96.13 }, { "smiles": "CC(=O)C1=CC=CN1", "cid": 14079, "name": "Compound_14079", "mw": 109.13 }, { "smiles": "C1=C(NC=N1)C(=O)O", "cid": 14080, "name": "Compound_14080", "mw": 112.09 }, { "smiles": "CC1=CC(=NN1C)C", "cid": 14081, "name": "Compound_14081", "mw": 110.16 }, { "smiles": "C1=CC(=CC(=C1)Br)F", "cid": 14082, "name": "Compound_14082", "mw": 175.0 }, { "smiles": "CC1=[N+](C(=CC=C1)C)[O-]", "cid": 14083, "name": "Compound_14083", "mw": 123.15 }, { "smiles": "C1=CC=C(C=C1)CNN.Cl", "cid": 14084, "name": "Compound_14084", "mw": 158.63 }, { "smiles": "C=CC1=CC=C(C=C1)Cl", "cid": 14085, "name": "Compound_14085", "mw": 138.6 }, { "smiles": "CSC1=CC=C(C=C1)O", "cid": 14086, "name": "Compound_14086", "mw": 140.21 }, { "smiles": "COC(=O)CCN1CC1", "cid": 14087, "name": "Compound_14087", "mw": 129.16 }, { "smiles": "CC(C)N1C(=O)C=CC1=O", "cid": 14088, "name": "Compound_14088", "mw": 139.15 }, { "smiles": "C1=CC=C(C=C1)C(CCl)Cl", "cid": 14089, "name": "Compound_14089", "mw": 175.06 }, { "smiles": "C1=CC=C(C=C1)C(=O)C=O", "cid": 14090, "name": "Compound_14090", "mw": 134.13 }, { "smiles": "CCCC1=CC=CC=C1C", "cid": 14091, "name": "Compound_14091", "mw": 134.22 }, { "smiles": "CCCC1=CC=CC(=C1)C", "cid": 14092, "name": "Compound_14092", "mw": 134.22 }, { "smiles": "CCCC1=CC=C(C=C1)C", "cid": 14095, "name": "Compound_14095", "mw": 134.22 }, { "smiles": "CC(=O)C1CC2=CC=CC=C12", "cid": 14097, "name": "Compound_14097", "mw": 146.19 }, { "smiles": "C=CC1=CC=C(C=C1)C(=O)O", "cid": 14098, "name": "Compound_14098", "mw": 148.16 }, { "smiles": "COC1=NC(=NC(=O)N1)OC", "cid": 14099, "name": "Compound_14099", "mw": 157.13 }, { "smiles": "C1=CC=C(C=C1)NCCC#N", "cid": 14100, "name": "Compound_14100", "mw": 146.19 }, { "smiles": "C1=C(C=C(C(=C1C(=O)[O-])Cl)N)Cl.[NH4+]", "cid": 14102, "name": "Compound_14102", "mw": 223.06 }, { "smiles": "CC1=C(C(=C(C=C1)C(=O)O)C)C", "cid": 14103, "name": "Compound_14103", "mw": 164.2 }, { "smiles": "CC1=CC(=C(C=C1)C(C)C)OC", "cid": 14104, "name": "Compound_14104", "mw": 164.25 }, { "smiles": "CC1=CC2=C(CCCC2)C=C1C", "cid": 14105, "name": "Compound_14105", "mw": 160.26 }, { "smiles": "C1CC(CCC1C(=O)O)C(=O)O", "cid": 14106, "name": "Compound_14106", "mw": 172.18 }, { "smiles": "C[N+](C)(C)CCC1=CC=CC=C1.[I-]", "cid": 14107, "name": "Compound_14107", "mw": 291.18 }, { "smiles": "CCCCCCC1=CC=CC=C1", "cid": 14109, "name": "Compound_14109", "mw": 162.28 }, { "smiles": "CCNS(=O)(=O)C1=CC=CC=C1C", "cid": 14110, "name": "Compound_14110", "mw": 199.28 }, { "smiles": "C1=CC2=C(C=C1S)C(=CN2)CCN", "cid": 14111, "name": "Compound_14111", "mw": 192.29 }, { "smiles": "COC1=CC2=C(C=C1)C(=O)CCC2", "cid": 14112, "name": "Compound_14112", "mw": 176.21 }, { "smiles": "C1=CC=C(C=C1)C(CC(=O)O)CN", "cid": 14113, "name": "Compound_14113", "mw": 179.22 }, { "smiles": "C1=CC=C(C=C1)C=CCOC(=O)N", "cid": 14114, "name": "Compound_14114", "mw": 177.2 }, { "smiles": "CCCCCCCC1=CC=CC=C1", "cid": 14115, "name": "Compound_14115", "mw": 176.3 }, { "smiles": "C1=CC=C(C=C1)C2=C(C=CC(=C2)O)O", "cid": 14116, "name": "Compound_14116", "mw": 186.21 }, { "smiles": "C1CCC2=C(C1)C3=C(N2)C=CC(=C3)[NH3+].[Cl-]", "cid": 14117, "name": "Compound_14117", "mw": 222.72 }, { "smiles": "C1CCC2=C(C1)C3=C(N2)C=CC(=C3)N", "cid": 14118, "name": "Compound_14118", "mw": 186.26 }, { "smiles": "CNC(=O)OC1=C2C=CSC2=CC=C1", "cid": 14119, "name": "Compound_14119", "mw": 207.25 }, { "smiles": "CCC(C)C1=CC(=CC=C1)C(C)CC", "cid": 14120, "name": "Compound_14120", "mw": 190.33 }, { "smiles": "CC(=O)C=CC1=CC(=C(C=C1)O)OC", "cid": 14121, "name": "Compound_14121", "mw": 192.21 }, { "smiles": "CCOP(=O)(CC1=CC=CC=C1)OCC", "cid": 14122, "name": "Compound_14122", "mw": 228.23 }, { "smiles": "CC(=NNC(=O)C1=CC=NC=C1)C(=O)O", "cid": 14123, "name": "Compound_14123", "mw": 207.19 }, { "smiles": "COC1=C(C=CC(=C1)CC(=O)C(=O)O)O", "cid": 14124, "name": "Compound_14124", "mw": 210.18 }, { "smiles": "C1=CC=C(C=C1)CCCC2=CC=CC=C2", "cid": 14125, "name": "Compound_14125", "mw": 196.29 }, { "smiles": "CCCCCCCCCC1=CC=CC=C1", "cid": 14126, "name": "Compound_14126", "mw": 204.36 }, { "smiles": "CCCCCCOC(=O)C1=CC=C(C=C1)O", "cid": 14127, "name": "Compound_14127", "mw": 222.28 }, { "smiles": "CCCCOC(=O)C1=CC(=C(C(=C1)O)O)O", "cid": 14128, "name": "Compound_14128", "mw": 226.23 }, { "smiles": "C1=CC(=CC=C1CC2=CC=NC=C2)[N+](=O)[O-]", "cid": 14129, "name": "Compound_14129", "mw": 214.22 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)CC(C)O", "cid": 14130, "name": "Compound_14130", "mw": 223.27 }, { "smiles": "CC1CCCC(N1)(C)CCN=C(N)N", "cid": 14131, "name": "Compound_14131", "mw": 198.31 }, { "smiles": "C[N+]1=C2C=C(C=C(C2=NC3=CC=CC=C31)N)N.[Cl-]", "cid": 14132, "name": "Compound_14132", "mw": 260.73 }, { "smiles": "CC1=C(C2=CC=CC=C2N1)C(=O)C(=O)N(C)C", "cid": 14134, "name": "Compound_14134", "mw": 230.27 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCC(=O)O", "cid": 14135, "name": "Compound_14135", "mw": 241.16 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)NC2=CC=CC=[NH+]2)O.[Cl-]", "cid": 14136, "name": "Compound_14136", "mw": 264.71 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)NC2=CC=CC=N2)O", "cid": 14137, "name": "Compound_14137", "mw": 228.25 }, { "smiles": "CCCCCCCOC(=O)C1=CC=C(C=C1)O", "cid": 14138, "name": "Compound_14138", "mw": 236.31 }, { "smiles": "CC1=C[NH+]=C(C=C1)NCC(C2=CC=CC=C2)O.[Cl-]", "cid": 14139, "name": "Compound_14139", "mw": 264.76 }, { "smiles": "CC1=CN=C(C=C1)NCC(C2=CC=CC=C2)O", "cid": 14140, "name": "Compound_14140", "mw": 228.3 }, { "smiles": "CC1=NOC(=C1)C(=O)NNCC2=CC=CC=C2", "cid": 14141, "name": "Compound_14141", "mw": 231.25 }, { "smiles": "CCC(CC)(C1=CC=CC2=CC=CC=C21)C(=O)O", "cid": 14144, "name": "Compound_14144", "mw": 242.32 }, { "smiles": "CN(C)S(=O)(=O)N(C1=CC=CC=C1)SC(F)(Cl)Cl", "cid": 14145, "name": "Compound_14145", "mw": 333.24 }, { "smiles": "C1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)Cl)Cl)C#N", "cid": 14146, "name": "Compound_14146", "mw": 274.11 }, { "smiles": "CC1=C[NH+]=C(C=C1)NC(=O)C(C2=CC=CC=C2)O.[Cl-]", "cid": 14147, "name": "Compound_14147", "mw": 278.74 }, { "smiles": "CC1=CN=C(C=C1)NC(=O)C(C2=CC=CC=C2)O", "cid": 14148, "name": "Compound_14148", "mw": 242.28 }, { "smiles": "C1CC[NH+](C1)CCC2=CC(=NO2)C3=CC=CC=C3.[Cl-]", "cid": 14149, "name": "Compound_14149", "mw": 278.78 }, { "smiles": "C1CCN(C1)CCC2=CC(=NO2)C3=CC=CC=C3", "cid": 14150, "name": "Compound_14150", "mw": 242.32 }, { "smiles": "C1=CC=C(C=C1)CC(=O)NNCC2=CC=CC=C2", "cid": 14151, "name": "Compound_14151", "mw": 240.31 }, { "smiles": "C1=CC(=CC(=C1)N(CCCl)CCCl)CC(C(=O)O)N", "cid": 14152, "name": "Compound_14152", "mw": 305.21 }, { "smiles": "C1COCC[NH+]1CCC2=CC(=NO2)C3=CC=CC=C3.[Cl-]", "cid": 14153, "name": "Compound_14153", "mw": 294.78 }, { "smiles": "C1COCCN1CCC2=CC(=NO2)C3=CC=CC=C3", "cid": 14154, "name": "Compound_14154", "mw": 258.32 }, { "smiles": "CC1=CC(=[NH+]C(=C1)NC(=O)C(C2=CC=CC=C2)O)C.[Cl-]", "cid": 14156, "name": "Compound_14156", "mw": 292.77 }, { "smiles": "CC1=CC(=NC(=C1)NC(=O)C(C2=CC=CC=C2)O)C", "cid": 14157, "name": "Compound_14157", "mw": 256.31 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C(CC3=CC=CS3)C(=O)O", "cid": 14159, "name": "Compound_14159", "mw": 282.36 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C(=O)C4=CC=CC=C4C3=O", "cid": 14160, "name": "Compound_14160", "mw": 258.28 }, { "smiles": "C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl", "cid": 14161, "name": "Compound_14161", "mw": 283.71 }, { "smiles": "C1CC[NH+](CC1)CCCC2=CC(=NO2)C3=CC=CC=C3.[Cl-]", "cid": 14162, "name": "Compound_14162", "mw": 306.84 }, { "smiles": "C1CCN(CC1)CCCC2=CC(=NO2)C3=CC=CC=C3", "cid": 14163, "name": "Compound_14163", "mw": 270.38 }, { "smiles": "C1COCCN1CC(=O)NN=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 14165, "name": "Compound_14165", "mw": 282.26 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C(CC3=CC=CC=N3)C(=O)O", "cid": 14167, "name": "Compound_14167", "mw": 277.32 }, { "smiles": "C[NH+](C)CCC[NH2+]C1=C2C=CC=CC2=NC3=CC=CC=C31.[Cl-].[Cl-]", "cid": 14168, "name": "Compound_14168", "mw": 352.31 }, { "smiles": "CN(C)CCCNC1=C2C=CC=CC2=NC3=CC=CC=C31", "cid": 14169, "name": "Compound_14169", "mw": 279.39 }, { "smiles": "C[C@@H]1CC2C3CCC4(C(C3CCC2=CC1=O)CCC4O)C", "cid": 14170, "name": "Compound_14170", "mw": 288.43 }, { "smiles": "C1CCN(CC1)CCC(C#N)C2=CC=CC3=CC=CC=C32", "cid": 14171, "name": "Compound_14171", "mw": 278.4 }, { "smiles": "C1=CC(=CC=C1[NH3+])OCCCCCOC2=CC=C(C=C2)[NH3+].[Cl-].[Cl-]", "cid": 14172, "name": "Compound_14172", "mw": 359.3 }, { "smiles": "C1=CC(=CC=C1N)OCCCCCOC2=CC=C(C=C2)N", "cid": 14173, "name": "Compound_14173", "mw": 286.37 }, { "smiles": "C1CCC2(CC1)CCCN2CCCC(=O)C3=CC=C(C=C3)F", "cid": 14174, "name": "Compound_14174", "mw": 303.42 }, { "smiles": "CC(=O)OCC1C(COC(O1)C2=CC=CC=C2)C[N+](C)(C)C.[Br-]", "cid": 14175, "name": "Compound_14175", "mw": 388.3 }, { "smiles": "C1CCC2(C1)CCCN(C2)CCCC(=O)C3=CC=C(C=C3)F", "cid": 14177, "name": "Compound_14177", "mw": 303.42 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CC(=CC4)C#N)C", "cid": 14178, "name": "Compound_14178", "mw": 299.46 }, { "smiles": "CC1CC2C3CCC4(C(C3CCC2=CC1=O)CCC4(C)O)C", "cid": 14179, "name": "Compound_14179", "mw": 302.46 }, { "smiles": "C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N", "cid": 14180, "name": "Compound_14180", "mw": 334.22 }, { "smiles": "B(OC1=CC=CC=C1)(OC2=CC=CC=C2)OC3=CC=CC=C3", "cid": 14182, "name": "Compound_14182", "mw": 290.13 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)O.C1COCCN1", "cid": 14183, "name": "Compound_14183", "mw": 369.59 }, { "smiles": "CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl", "cid": 14184, "name": "Compound_14184", "mw": 345.91 }, { "smiles": "C[N+]1(CCC2(CCCC2)CC1)CCCC(=O)C3=CC=C(C=C3)F.[I-]", "cid": 14185, "name": "Compound_14185", "mw": 445.36 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2CC3=C(C=CC4=CC=CC=C43)O)O", "cid": 14187, "name": "Compound_14187", "mw": 300.36 }, { "smiles": "CCOC(=O)N1C(=O)C(NC1=O)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 14188, "name": "Compound_14188", "mw": 324.34 }, { "smiles": "CC1=NC=C(C(=C1O)CO)CSSCC2=CN=C(C(=C2CO)O)C", "cid": 14190, "name": "Compound_14190", "mw": 368.48 }, { "smiles": "CC(CC(C1=CC=CC=C1)(C2=C(C=CC(=C2)OC)OC)O)[N+](C)(C)C.[I-]", "cid": 14191, "name": "Compound_14191", "mw": 471.38 }, { "smiles": "CN(C)CCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", "cid": 14194, "name": "Compound_14194", "mw": 355.87 }, { "smiles": "C1=CC=C(C=C1)C[N+]2=CC=C(C=C2)C3=CC=[N+](C=C3)CC4=CC=CC=C4.[Cl-].[Cl-]", "cid": 14195, "name": "Compound_14195", "mw": 409.36 }, { "smiles": "C[C@]12CCC(=O)C[C@H]1CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C", "cid": 14197, "name": "Compound_14197", "mw": 372.51 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4C(=O)C)N", "cid": 14198, "name": "Compound_14198", "mw": 376.37 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)[O-])O.C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)[O-])O.[Ba+2]", "cid": 14199, "name": "Compound_14199", "mw": 892.13 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)O)O", "cid": 14200, "name": "Compound_14200", "mw": 378.41 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)[O-])O.C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)[O-])O.[Ca+2]", "cid": 14201, "name": "Compound_14201", "mw": 794.88 }, { "smiles": "CC12CC(C3C(C1CCC2(C(=O)COC(=O)C(C)(C)C)O)CCC4=CC(=O)C=CC34C)O", "cid": 14202, "name": "Compound_14202", "mw": 444.57 }, { "smiles": "CC(=O)O[C@@H]1[C@@H]([C@]2(CCC3C([C@@]24[C@@H]1O4)CC[C@]5([C@@]3(CC[C@@H](C5)O)C)O)C)C6=COC(=O)C=C6", "cid": 14203, "name": "Compound_14203", "mw": 458.55 }, { "smiles": "C1CN(CCN1CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F)CCO", "cid": 14205, "name": "Compound_14205", "mw": 458.97 }, { "smiles": "C(=O)(N)[O-].[NH4+].O", "cid": 14206, "name": "Compound_14206", "mw": 96.09 }, { "smiles": "COP(=S)(OC)SCC(=O)O", "cid": 14209, "name": "Compound_14209", "mw": 216.22 }, { "smiles": "CNC(=O)CSP(=O)(OC)OC", "cid": 14210, "name": "Compound_14210", "mw": 213.19 }, { "smiles": "CCC(C)(C)N=C(N)NC#N", "cid": 14211, "name": "Compound_14211", "mw": 154.22 }, { "smiles": "CCCS(=O)(=O)C=CS(=O)(=O)CCC", "cid": 14212, "name": "Compound_14212", "mw": 240.35 }, { "smiles": "C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+]", "cid": 14213, "name": "Compound_14213", "mw": 124.1 }, { "smiles": "CC(=O)N(C)C(=O)C", "cid": 14214, "name": "Compound_14214", "mw": 115.13 }, { "smiles": "CCCCN(CC)C(=O)SCCC", "cid": 14215, "name": "Compound_14215", "mw": 203.35 }, { "smiles": "CCCCC(CC)C(=O)NC", "cid": 14216, "name": "Compound_14216", "mw": 157.26 }, { "smiles": "C=CS(=O)C=C", "cid": 14217, "name": "Compound_14217", "mw": 102.16 }, { "smiles": "CC(C)(CO)COC(=O)C(C)(C)CO", "cid": 14218, "name": "Compound_14218", "mw": 204.27 }, { "smiles": "CN(C)C(=N)N=C(N)N.Cl", "cid": 14219, "name": "Compound_14219", "mw": 165.63 }, { "smiles": "C[S+](C)CCC(C(=O)O)N.[Cl-]", "cid": 14220, "name": "Compound_14220", "mw": 199.7 }, { "smiles": "CCCCCCC(=O)N(C)C", "cid": 14221, "name": "Compound_14221", "mw": 157.26 }, { "smiles": "CC(C)CN(CC(C)C)CC(C)C", "cid": 14222, "name": "Compound_14222", "mw": 185.35 }, { "smiles": "C(CO)N(CCO)N=O", "cid": 14223, "name": "Compound_14223", "mw": 134.13 }, { "smiles": "B(CCC)(CCC)CCC", "cid": 14224, "name": "Compound_14224", "mw": 140.08 }, { "smiles": "CCC[CH2-].CCC[CH2-].CCC[CH2-].[Al+3]", "cid": 14225, "name": "Compound_14225", "mw": 198.33 }, { "smiles": "CCCCC[CH2-].CCCCC[CH2-].CCCCC[CH2-].[Al+3]", "cid": 14226, "name": "Compound_14226", "mw": 282.49 }, { "smiles": "CCCCCCCCN(CCCCCCCC)CCCCCCCC", "cid": 14227, "name": "Compound_14227", "mw": 353.68 }, { "smiles": "CCCCCCCC(=O)OCCCCCC", "cid": 14228, "name": "Compound_14228", "mw": 228.38 }, { "smiles": "COC(=O)C=CCBr", "cid": 14229, "name": "Compound_14229", "mw": 179.01 }, { "smiles": "CCCCN(C)C=O", "cid": 14230, "name": "Compound_14230", "mw": 115.18 }, { "smiles": "CCCCCCC(CO)O", "cid": 14231, "name": "Compound_14231", "mw": 146.23 }, { "smiles": "CNOC", "cid": 14232, "name": "Compound_14232", "mw": 61.08 }, { "smiles": "CC(C)(C)NC(=O)N", "cid": 14233, "name": "Compound_14233", "mw": 116.16 }, { "smiles": "CC(C)CC(=O)OC(C=C)C(C)CC=C(C)C", "cid": 14234, "name": "Compound_14234", "mw": 238.37 }, { "smiles": "CC(=O)OC(C)(C)CCCC(=C)C=C", "cid": 14235, "name": "Compound_14235", "mw": 196.29 }, { "smiles": "CCCC[Sn](Cl)(Cl)Cl", "cid": 14236, "name": "Compound_14236", "mw": 282.19 }, { "smiles": "CC(C)(C)CCC(=O)O", "cid": 14237, "name": "Compound_14237", "mw": 130.19 }, { "smiles": "CC=CC(=C)C", "cid": 14238, "name": "Compound_14238", "mw": 82.15 }, { "smiles": "CCCCCCCC(=O)N(C)C", "cid": 14240, "name": "Compound_14240", "mw": 171.28 }, { "smiles": "CCOC(=O)CCC(C(=O)O)N", "cid": 14241, "name": "Compound_14241", "mw": 175.18 }, { "smiles": "COC(=O)CCCC(=O)OC", "cid": 14242, "name": "Compound_14242", "mw": 160.17 }, { "smiles": "CCCC=CC(=O)C", "cid": 14243, "name": "Compound_14243", "mw": 112.17 }, { "smiles": "C(CCCl)CC(=O)O", "cid": 14244, "name": "Compound_14244", "mw": 136.58 }, { "smiles": "CCCCC#CC", "cid": 14245, "name": "Compound_14245", "mw": 96.17 }, { "smiles": "CCCCCN[NH3+].[Cl-]", "cid": 14246, "name": "Compound_14246", "mw": 138.64 }, { "smiles": "CCCCCNN", "cid": 14247, "name": "Compound_14247", "mw": 102.18 }, { "smiles": "C(C=CCC#N)C#N", "cid": 14248, "name": "Compound_14248", "mw": 106.13 }, { "smiles": "CCCCCCCCCCCC[N+](C)(C)C.[Br-]", "cid": 14249, "name": "Compound_14249", "mw": 308.35 }, { "smiles": "CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]", "cid": 14250, "name": "Compound_14250", "mw": 336.4 }, { "smiles": "CCCCCCCCCCCCCCCCS(=O)(=O)O", "cid": 14253, "name": "Compound_14253", "mw": 306.51 }, { "smiles": "CCCCCCCCC(C)O", "cid": 14254, "name": "Compound_14254", "mw": 158.28 }, { "smiles": "C(CCCCCl)CCCC(=O)O", "cid": 14255, "name": "Compound_14255", "mw": 192.69 }, { "smiles": "CCCCCCCCCCCC(=O)N", "cid": 14256, "name": "Compound_14256", "mw": 199.34 }, { "smiles": "CCCCCCCCCCC", "cid": 14257, "name": "Compound_14257", "mw": 156.31 }, { "smiles": "CCCCCCC=CCCCCCCCC(=O)OC", "cid": 14258, "name": "Compound_14258", "mw": 268.44 }, { "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)OC", "cid": 14259, "name": "Compound_14259", "mw": 326.56 }, { "smiles": "CCCCCCCCCCCCC=C", "cid": 14260, "name": "Compound_14260", "mw": 196.38 }, { "smiles": "CCCCCCCCCCNCCCCCCCCCC", "cid": 14261, "name": "Compound_14261", "mw": 297.57 }, { "smiles": "C=C1CCC1", "cid": 14262, "name": "Compound_14262", "mw": 68.12 }, { "smiles": "CC1CCC=C1", "cid": 14263, "name": "Compound_14263", "mw": 82.15 }, { "smiles": "C1COS(=O)(=O)C1", "cid": 14264, "name": "Compound_14264", "mw": 122.14 }, { "smiles": "CC1CCCC1=O", "cid": 14265, "name": "Compound_14265", "mw": 98.14 }, { "smiles": "CC1=CCCC1=O", "cid": 14266, "name": "Compound_14266", "mw": 96.13 }, { "smiles": "CCCCN1CC1", "cid": 14267, "name": "Compound_14267", "mw": 99.18 }, { "smiles": "C1=CN=CC=C1Br", "cid": 14268, "name": "Compound_14268", "mw": 158.0 }, { "smiles": "CC1CCOCO1", "cid": 14269, "name": "Compound_14269", "mw": 102.13 }, { "smiles": "CC1=C(C(=O)CC1)C", "cid": 14270, "name": "Compound_14270", "mw": 110.16 }, { "smiles": "C1=COC(=C1)C=NO", "cid": 14271, "name": "Compound_14271", "mw": 111.1 }, { "smiles": "C=CC1=CN=CC=C1", "cid": 14272, "name": "Compound_14272", "mw": 105.14 }, { "smiles": "C1=CC=NC(=C1)C=O", "cid": 14273, "name": "Compound_14273", "mw": 107.11 }, { "smiles": "CC1=NC=C(C=C1)O", "cid": 14275, "name": "Compound_14275", "mw": 109.13 }, { "smiles": "C1CCCNCCC1", "cid": 14276, "name": "Compound_14276", "mw": 113.2 }, { "smiles": "C1C(CSS1)(CO)CO", "cid": 14277, "name": "Compound_14277", "mw": 166.27 }, { "smiles": "CC1(COCOC1)CO", "cid": 14278, "name": "Compound_14278", "mw": 132.16 }, { "smiles": "C1(=C(C(=O)NC1=O)Br)Br", "cid": 14279, "name": "Compound_14279", "mw": 254.86 }, { "smiles": "CC1=CC(=NC=C1C)C", "cid": 14280, "name": "Compound_14280", "mw": 121.18 }, { "smiles": "C1=NC(=O)NC(=C1I)N", "cid": 14281, "name": "Compound_14281", "mw": 237.0 }, { "smiles": "CC(=O)C1=CC=NC=C1", "cid": 14282, "name": "Compound_14282", "mw": 121.14 }, { "smiles": "C1CCC(CC1)C(=O)N", "cid": 14283, "name": "Compound_14283", "mw": 127.19 }, { "smiles": "CN(C)C1=CC=NC=C1", "cid": 14284, "name": "Compound_14284", "mw": 122.17 }, { "smiles": "C1CCC(CC1)[N+](=O)[O-]", "cid": 14285, "name": "Compound_14285", "mw": 129.16 }, { "smiles": "CC(=O)C1=CC=CC=N1", "cid": 14286, "name": "Compound_14286", "mw": 121.14 }, { "smiles": "CCC1=CC=CC(=N1)C", "cid": 14287, "name": "Compound_14287", "mw": 121.18 }, { "smiles": "COC1=NC=NC(=N1)N", "cid": 14288, "name": "Compound_14288", "mw": 126.12 }, { "smiles": "C1CCC(CC1)N=C=S", "cid": 14289, "name": "Compound_14289", "mw": 141.24 }, { "smiles": "C1=CC(=CC=C1N)[As]=O", "cid": 14290, "name": "Compound_14290", "mw": 183.04 }, { "smiles": "CC1CC(=CC(=O)C1)C", "cid": 14291, "name": "Compound_14291", "mw": 124.18 }, { "smiles": "CC1(CC(=O)NC(=O)C1)C", "cid": 14292, "name": "Compound_14292", "mw": 141.17 }, { "smiles": "CN1C(=O)C(=C(C1=O)Cl)Cl", "cid": 14293, "name": "Compound_14293", "mw": 179.99 }, { "smiles": "C=CC1=C(C=CC(=C1)Cl)Cl", "cid": 14294, "name": "Compound_14294", "mw": 173.04 }, { "smiles": "CC(CO)C1=CC=CC=C1", "cid": 14295, "name": "Compound_14295", "mw": 136.19 }, { "smiles": "CC1=C(N=C(C(=N1)C)C)C", "cid": 14296, "name": "Compound_14296", "mw": 136.2 }, { "smiles": "C1CC(C1C(=O)O)C(=O)O", "cid": 14297, "name": "Compound_14297", "mw": 144.13 }, { "smiles": "C1=CC=C(C=C1)[Sn](Cl)(Cl)Cl", "cid": 14298, "name": "Compound_14298", "mw": 302.18 }, { "smiles": "CC1CCC(CC1)C(=C)C", "cid": 14299, "name": "Compound_14299", "mw": 138.25 }, { "smiles": "C1=C[N+](=CC=C1[N+](=O)[O-])[O-]", "cid": 14300, "name": "Compound_14300", "mw": 140.1 }, { "smiles": "CC(=O)NC1CCCCC1", "cid": 14301, "name": "Compound_14301", "mw": 141.21 }, { "smiles": "C1CCC(CC1)OC(=O)N", "cid": 14302, "name": "Compound_14302", "mw": 143.19 }, { "smiles": "C1C(=NNC(=O)N)CSS1", "cid": 14303, "name": "Compound_14303", "mw": 177.25 }, { "smiles": "CC[Si](C1=CC=CC=C1)(Cl)Cl", "cid": 14304, "name": "Compound_14304", "mw": 205.16 }, { "smiles": "C1CCC2=C(C1)C=CC(=C2)O", "cid": 14305, "name": "Compound_14305", "mw": 148.2 }, { "smiles": "CC1=CC2=CC=CC=C2C=N1", "cid": 14306, "name": "Compound_14306", "mw": 143.19 }, { "smiles": "COC(=O)C1=CC=C(C=C1)Cl", "cid": 14307, "name": "Compound_14307", "mw": 170.59 }, { "smiles": "C1C(SSC1C(=O)O)C(=O)O", "cid": 14308, "name": "Compound_14308", "mw": 194.23 }, { "smiles": "C1=CC(=CC=C1C(=O)O)[Hg].O", "cid": 14309, "name": "Compound_14309", "mw": 339.72 }, { "smiles": "CCCCNC1=CC=CC=C1", "cid": 14310, "name": "Compound_14310", "mw": 149.24 }, { "smiles": "CCCCOC1=CC=CC=C1", "cid": 14311, "name": "Compound_14311", "mw": 150.22 }, { "smiles": "C1=CC2=C(C(=C1)O)[N+](=CC=C2)[O-]", "cid": 14312, "name": "Compound_14312", "mw": 161.16 }, { "smiles": "CC1=C2C(=CC=C1)C(=O)C(=O)N2", "cid": 14313, "name": "Compound_14313", "mw": 161.16 }, { "smiles": "CN1C=NC2=C1N=CN=C2SC", "cid": 14314, "name": "Compound_14314", "mw": 180.24 }, { "smiles": "CCC1=CC=CC2=CC=CC=C21", "cid": 14315, "name": "Compound_14315", "mw": 156.23 }, { "smiles": "CC(=O)C1=CSC2=CC=CC=C21", "cid": 14316, "name": "Compound_14316", "mw": 176.24 }, { "smiles": "C1=C(C=NC(=C1Cl)C(Cl)(Cl)Cl)Cl", "cid": 14317, "name": "Compound_14317", "mw": 265.35 }, { "smiles": "CC1=CC2=C(C=C1)C(=O)C(=O)N2", "cid": 14318, "name": "Compound_14318", "mw": 161.16 }, { "smiles": "CN1C2=CC=CC=C2SC1=NN", "cid": 14319, "name": "Compound_14319", "mw": 179.25 }, { "smiles": "C1=CC=C(C(=C1)CN=C(N)N)Cl", "cid": 14321, "name": "Compound_14321", "mw": 183.64 }, { "smiles": "CC1=CC(=CC=C1)OC(=O)NC", "cid": 14322, "name": "Compound_14322", "mw": 165.19 }, { "smiles": "CCCC(=O)NC1=CC=CC=C1", "cid": 14323, "name": "Compound_14323", "mw": 163.22 }, { "smiles": "C1CCC2(CC1)CC(=O)NC(=O)C2", "cid": 14324, "name": "Compound_14324", "mw": 181.23 }, { "smiles": "CC[N+](C)(CC)C1=CC(=CC=C1)O.[Cl-]", "cid": 14325, "name": "Compound_14325", "mw": 215.72 }, { "smiles": "C1CCC(CC1)C2=CC=C(C=C2)O", "cid": 14327, "name": "Compound_14327", "mw": 176.26 }, { "smiles": "CC(=O)C1=CC(=C(C=C1)OC)OC", "cid": 14328, "name": "Compound_14328", "mw": 180.2 }, { "smiles": "C1C[NH+](CC2=CC=CC=C21)C(=N)N.[Br-]", "cid": 14329, "name": "Compound_14329", "mw": 256.15 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=N2)C=NO", "cid": 14330, "name": "Compound_14330", "mw": 172.19 }, { "smiles": "C1CC2CCC1CN(C2)C(=O)CCl", "cid": 14331, "name": "Compound_14331", "mw": 201.7 }, { "smiles": "COC1=CC(=CC(=C1)C(=O)O)OC", "cid": 14332, "name": "Compound_14332", "mw": 182.17 }, { "smiles": "C1=CC=C(C=C1)[Se]C2=CC=CC=C2", "cid": 14333, "name": "Compound_14333", "mw": 233.17 }, { "smiles": "CC1(CC(CC2(C1=CC(=O)O2)C)O)C", "cid": 14334, "name": "Compound_14334", "mw": 196.25 }, { "smiles": "C1CCN(C(C1)C2=CN=CC=C2)N=O", "cid": 14335, "name": "Compound_14335", "mw": 191.23 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)Br", "cid": 14336, "name": "Compound_14336", "mw": 245.12 }, { "smiles": "CCN(C1CCCCC1)C(=O)SCC", "cid": 14337, "name": "Compound_14337", "mw": 215.36 }, { "smiles": "CC1=CC(=NC=C1)C2=NC=CC(=C2)C", "cid": 14338, "name": "Compound_14338", "mw": 184.24 }, { "smiles": "CCCCC1=CC2=CC=CC=C2C=C1", "cid": 14339, "name": "Compound_14339", "mw": 184.28 }, { "smiles": "COC1=C(C=CC(=C1)CCC(=O)O)O", "cid": 14340, "name": "Compound_14340", "mw": 196.2 }, { "smiles": "CCC1(OCC(O1)CO)C2=CC=CC=C2", "cid": 14341, "name": "Compound_14341", "mw": 208.26 }, { "smiles": "C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(Cl)Cl", "cid": 14342, "name": "Compound_14342", "mw": 343.83 }, { "smiles": "CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)O", "cid": 14343, "name": "Compound_14343", "mw": 203.2 }, { "smiles": "CNC(=O)OC1=CC=CC2=C1CCCC2", "cid": 14344, "name": "Compound_14344", "mw": 205.26 }, { "smiles": "CC(=O)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 14345, "name": "Compound_14345", "mw": 210.23 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N", "cid": 14346, "name": "Compound_14346", "mw": 197.24 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O", "cid": 14347, "name": "Compound_14347", "mw": 198.22 }, { "smiles": "CN(C)C1=CC=C(C=C1)C2=CC=CC=C2", "cid": 14348, "name": "Compound_14348", "mw": 197.28 }, { "smiles": "C1=CC=C(C=C1)COC(=O)NCC(=O)O", "cid": 14349, "name": "Compound_14349", "mw": 209.2 }, { "smiles": "CC1(CC2C1CCC3(C(O3)CCC2=C)C)C", "cid": 14350, "name": "Compound_14350", "mw": 220.36 }, { "smiles": "C1C(=O)CC2=CC=CC=C2C3=CC=CC=C31", "cid": 14351, "name": "Compound_14351", "mw": 208.26 }, { "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)N)[N+](=O)[O-]", "cid": 14352, "name": "Compound_14352", "mw": 214.22 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3N2CCCl", "cid": 14353, "name": "Compound_14353", "mw": 229.71 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(C=C2)N", "cid": 14354, "name": "Compound_14354", "mw": 214.22 }, { "smiles": "C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)Cl", "cid": 14355, "name": "Compound_14355", "mw": 229.67 }, { "smiles": "C1=CC(=CC=C1C(=O)O)N(CCCl)CCCl", "cid": 14356, "name": "Compound_14356", "mw": 262.14 }, { "smiles": "C1=CC2=C(C=CC(=C2)C(=O)O)C=C1C(=O)O", "cid": 14357, "name": "Compound_14357", "mw": 216.19 }, { "smiles": "C1=CC=C(C(=C1)N)SSC2=CC=CC=C2N", "cid": 14358, "name": "Compound_14358", "mw": 248.38 }, { "smiles": "COC1=CC=C(C=C1)C=CC2=CC=CC=C2", "cid": 14359, "name": "Compound_14359", "mw": 210.28 }, { "smiles": "C1=CC(=CC=C1SSC2=CC=C(C=C2)Cl)Cl", "cid": 14360, "name": "Compound_14360", "mw": 287.24 }, { "smiles": "C1=CC=C(C=C1)[Hg].C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O", "cid": 14361, "name": "Compound_14361", "mw": 544.03 }, { "smiles": "CCC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)Br", "cid": 14362, "name": "Compound_14362", "mw": 303.16 }, { "smiles": "CC(COC(=O)N)(COC(=O)N)C1CCCC1", "cid": 14363, "name": "Compound_14363", "mw": 244.29 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C(O)O", "cid": 14364, "name": "Compound_14364", "mw": 228.25 }, { "smiles": "C(CCl)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 14365, "name": "Compound_14365", "mw": 378.3 }, { "smiles": "CCOC(=O)CNC(=O)OCC1=CC=CC=C1", "cid": 14366, "name": "Compound_14366", "mw": 237.25 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC#CCN(C)C", "cid": 14368, "name": "Compound_14368", "mw": 251.29 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(C2=O)C3=CC=C(C=C3)Br", "cid": 14369, "name": "Compound_14369", "mw": 301.14 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)Cl)C(=O)O", "cid": 14370, "name": "Compound_14370", "mw": 260.68 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=CC=C3O", "cid": 14371, "name": "Compound_14371", "mw": 239.27 }, { "smiles": "CCCC(C(=O)C1=CC=C(C=C1)C)N2CCCC2.Cl", "cid": 14372, "name": "Compound_14372", "mw": 281.83 }, { "smiles": "CCCC(C(=O)C1=CC=C(C=C1)C)N2CCCC2", "cid": 14373, "name": "Compound_14373", "mw": 245.37 }, { "smiles": "CCN(CC)CC1=CNC2=C1C=C(C=C2)[N+](=O)[O-]", "cid": 14374, "name": "Compound_14374", "mw": 247.3 }, { "smiles": "C1=CC(=CC(=C1)N(CCF)CCCl)CCC(=O)O", "cid": 14375, "name": "Compound_14375", "mw": 273.73 }, { "smiles": "C1=CC(=CC(=C1)N(CCF)CCF)CCC(=O)O", "cid": 14376, "name": "Compound_14376", "mw": 257.28 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CCBr)CC2=CC=CC=C2.[Cl-]", "cid": 14377, "name": "Compound_14377", "mw": 340.69 }, { "smiles": "C1=CC=C(C=C1)CN(CCBr)CC2=CC=CC=C2", "cid": 14378, "name": "Compound_14378", "mw": 304.23 }, { "smiles": "C1CC2CCC1CN(C2)S(=O)(=O)C3=CC=C(C=C3)N", "cid": 14380, "name": "Compound_14380", "mw": 280.39 }, { "smiles": "CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)[O-])I)I.CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)[O-])I)I.[Ca+2]", "cid": 14381, "name": "Compound_14381", "mw": 1233.98 }, { "smiles": "C1=CC=C(C=C1)[As](=O)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 14382, "name": "Compound_14382", "mw": 322.24 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC#CCN2CCCC2", "cid": 14384, "name": "Compound_14384", "mw": 277.32 }, { "smiles": "C1=CC(=C(C=C1NC(=O)C2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl", "cid": 14385, "name": "Compound_14385", "mw": 351.02 }, { "smiles": "CN(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CS2.Cl", "cid": 14386, "name": "Compound_14386", "mw": 327.88 }, { "smiles": "CN(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CS2", "cid": 14387, "name": "Compound_14387", "mw": 291.42 }, { "smiles": "CC1=C2C3C(O3)C4=CC=CC=C4C2=CC5=CC=CC=C15", "cid": 14388, "name": "Compound_14388", "mw": 258.32 }, { "smiles": "CCC1=CC(=C(C=C1)OC)NC(=O)CCCN(CC)CC", "cid": 14389, "name": "Compound_14389", "mw": 292.42 }, { "smiles": "CN(C)CCCC1(C2=CC=CC=C2CCC3=CC=CC=C31)O", "cid": 14390, "name": "Compound_14390", "mw": 295.43 }, { "smiles": "C1=CC=C(C=C1)C(=C(C2=CC(=CC=C2)F)Br)C3=CC=CC=C3", "cid": 14391, "name": "Compound_14391", "mw": 353.23 }, { "smiles": "C[NH+](C)CCCC1C2=CC=CC=C2CSC3=C1C=C(C=C3)Cl.[Cl-]", "cid": 14394, "name": "Compound_14394", "mw": 368.37 }, { "smiles": "CN(C)CCCC1C2=CC=CC=C2CSC3=C1C=C(C=C3)Cl", "cid": 14395, "name": "Compound_14395", "mw": 331.91 }, { "smiles": "CN(C)CCN1C2=C(C=C(C=C2)Cl)NC3=CC=CC=C3C1=O", "cid": 14396, "name": "Compound_14396", "mw": 315.8 }, { "smiles": "CN(C)CCN1C2=CC=CC=C2NC3=C(C1=O)C=C(C=C3)Cl", "cid": 14397, "name": "Compound_14397", "mw": 315.8 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OC2=C(C=C(C=C2I)C(=O)O)I)I", "cid": 14398, "name": "Compound_14398", "mw": 633.94 }, { "smiles": "CC(=O)NC(CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)O", "cid": 14399, "name": "Compound_14399", "mw": 347.24 }, { "smiles": "C1=CC=C(C=C1)C[NH2+]C(=O)CCNNC(=O)C2=CC=NC=C2.[Cl-]", "cid": 14400, "name": "Compound_14400", "mw": 334.81 }, { "smiles": "C1=CC=C(C=C1)[PbH](C2=CC=CC=C2)C3=CC=CC=C3", "cid": 14402, "name": "Compound_14402", "mw": 439.53 }, { "smiles": "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1", "cid": 14403, "name": "Compound_14403", "mw": 312.28 }, { "smiles": "CC1=CC2=C(C=C1)N(C3=CC=CC=C3C(=O)N2CC[NH+](C)C)C.[Cl-]", "cid": 14404, "name": "Compound_14404", "mw": 345.87 }, { "smiles": "CC1=CC2=C(C=C1)N(C3=CC=CC=C3C(=O)N2CCN(C)C)C", "cid": 14405, "name": "Compound_14405", "mw": 309.41 }, { "smiles": "CN(C)CCCC1C2=C(CSC3=C1C=C(C=C3)Cl)C=CC(=C2)Cl", "cid": 14407, "name": "Compound_14407", "mw": 366.36 }, { "smiles": "CC(CN1C2=C(C=C(C=C2)Cl)NC3=CC=CC=C3C1=O)N(C)C", "cid": 14408, "name": "Compound_14408", "mw": 329.83 }, { "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)Cl)NC3=CC=CC=C3C1=O", "cid": 14409, "name": "Compound_14409", "mw": 329.83 }, { "smiles": "C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br", "cid": 14410, "name": "Compound_14410", "mw": 959.17 }, { "smiles": "CN(C)CCN1C2=C(C=C(C=C2)SC)NC3=CC=CC=C3C1=O", "cid": 14411, "name": "Compound_14411", "mw": 327.45 }, { "smiles": "C1CC[NH+](C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl.[Cl-]", "cid": 14412, "name": "Compound_14412", "mw": 362.3 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CCN(CC)CC)C2=CC=CC=C2.Cl", "cid": 14413, "name": "Compound_14413", "mw": 367.88 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CCN(CC)CC)C2=CC=CC=C2", "cid": 14414, "name": "Compound_14414", "mw": 331.42 }, { "smiles": "CC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Cl-]", "cid": 14415, "name": "Compound_14415", "mw": 363.88 }, { "smiles": "C[NH+]1CCC2(CC1)CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F.[Cl-].[Cl-]", "cid": 14417, "name": "Compound_14417", "mw": 405.38 }, { "smiles": "CN1CCC2(CC1)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F", "cid": 14418, "name": "Compound_14418", "mw": 332.46 }, { "smiles": "CC(=O)O[C@H]1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC(=O)C4)C)C", "cid": 14419, "name": "Compound_14419", "mw": 332.48 }, { "smiles": "CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2)C(=O)OCC)C)C", "cid": 14420, "name": "Compound_14420", "mw": 329.4 }, { "smiles": "COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1", "cid": 14421, "name": "Compound_14421", "mw": 328.28 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)C3=CC=CC(=C3)C4=CC=CC=C4", "cid": 14422, "name": "Compound_14422", "mw": 306.41 }, { "smiles": "CN(C)CCCOC1=CC=CC=C1NC(=O)C=CC2=CC=CC=C2", "cid": 14424, "name": "Compound_14424", "mw": 324.42 }, { "smiles": "CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O", "cid": 14425, "name": "Compound_14425", "mw": 338.44 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Cl-]", "cid": 14426, "name": "Compound_14426", "mw": 377.91 }, { "smiles": "C1CCC2(CC1)CCN(CC2)CCCOC3=CC=CC(=C3)C(F)(F)F", "cid": 14427, "name": "Compound_14427", "mw": 355.44 }, { "smiles": "CN(C)CCN1C2=C(C=CC(=C2)C(F)(F)F)NC3=CC=CC=C3C1=O", "cid": 14430, "name": "Compound_14430", "mw": 349.36 }, { "smiles": "CC12CCC3C(C1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OC5CCCC5", "cid": 14431, "name": "Compound_14431", "mw": 356.51 }, { "smiles": "C1=CC=C(C(=C1)C(C(=O)O)NCCNC(C2=CC=CC=C2O)C(=O)O)O", "cid": 14432, "name": "Compound_14432", "mw": 360.37 }, { "smiles": "CCN(CC)CCN(CCN(CC)CC)C(=O)COC1=CC=C(C=C1)Cl", "cid": 14433, "name": "Compound_14433", "mw": 383.96 }, { "smiles": "CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.Cl.Cl", "cid": 14434, "name": "Compound_14434", "mw": 460.81 }, { "smiles": "CCC=CCC1=C(C(CC1=O)OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)C", "cid": 14435, "name": "Compound_14435", "mw": 374.48 }, { "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)[C@H](C[C@H]5[C@@]3(CC[C@@H](C5)O)C)O", "cid": 14436, "name": "Compound_14436", "mw": 390.52 }, { "smiles": "CC(=O)OCC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C", "cid": 14437, "name": "Compound_14437", "mw": 388.5 }, { "smiles": "CN(C)CCC=C1C2=C(C=C(C=C2)Cl)SCC3=CC=CC=C31", "cid": 14439, "name": "Compound_14439", "mw": 329.9 }, { "smiles": "C[NH+](C)CCOC1=CC=CC=C1CC2=CC=CC=C2.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O", "cid": 14440, "name": "Compound_14440", "mw": 447.48 }, { "smiles": "CC(C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C", "cid": 14441, "name": "Compound_14441", "mw": 412.75 }, { "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)OC(=O)C)C)O)F)C", "cid": 14442, "name": "Compound_14442", "mw": 434.5 }, { "smiles": "COC1CC2CN3CCC4=C(C3CC2C(C1OC)C(=O)OC)NC5=C4C=CC(=C5)OC", "cid": 14443, "name": "Compound_14443", "mw": 428.53 }, { "smiles": "CC(CCC(=O)NCCOS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C", "cid": 14445, "name": "Compound_14445", "mw": 515.71 }, { "smiles": "C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O", "cid": 14446, "name": "Compound_14446", "mw": 516.46 }, { "smiles": "CC1C[C@@H](CC2=CCC3C(C12)CCC4(C3CC[C@@H]4C(C)CCCC(C)C)C)OS(=O)(=O)C5=CC=C(C=C5)C", "cid": 14447, "name": "Compound_14447", "mw": 540.85 }, { "smiles": "CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C", "cid": 14448, "name": "Compound_14448", "mw": 526.89 }, { "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O", "cid": 14449, "name": "Compound_14449", "mw": 548.67 }, { "smiles": "CC1[C@@H](C(C([C@H](O1)O[C@H]2C[C@H]([C@@]3(C4C(CC[C@@]3(C2)O)[C@]5(CCC([C@]5(CC4O)C)C6CC(=O)OC6)O)CO)O)O)O)O", "cid": 14450, "name": "Compound_14450", "mw": 586.68 }, { "smiles": "C(=O)([O-])[O-].[Cu+2]", "cid": 14452, "name": "Compound_14452", "mw": 123.55 }, { "smiles": "C(C(SCl)(Cl)Cl)(Cl)Cl", "cid": 14453, "name": "Compound_14453", "mw": 234.36 }, { "smiles": "CCC(C)(C)CO", "cid": 14454, "name": "Compound_14454", "mw": 102.18 }, { "smiles": "CCCC(C)(C)C(=O)O", "cid": 14455, "name": "Compound_14455", "mw": 130.19 }, { "smiles": "CO[Si](C)(OC)OC", "cid": 14456, "name": "Compound_14456", "mw": 136.22 }, { "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.N.[Fe+3]", "cid": 14457, "name": "Compound_14457", "mw": 261.98 }, { "smiles": "CCOP(=O)(OCC)SCC", "cid": 14459, "name": "Compound_14459", "mw": 198.22 }, { "smiles": "CN(C)C(=N)N", "cid": 14461, "name": "Compound_14461", "mw": 87.13 }, { "smiles": "CC(C)C(C)C(C)(C)C", "cid": 14462, "name": "Compound_14462", "mw": 128.26 }, { "smiles": "[C@H]([C@H](C(=O)O)O)(C(=O)O)N", "cid": 14463, "name": "Compound_14463", "mw": 149.1 }, { "smiles": "CS(=O)(=O)OCC(C(C(C(COS(=O)(=O)C)O)O)O)O", "cid": 14464, "name": "Compound_14464", "mw": 338.36 }, { "smiles": "CCN(CC)C(=O)N(CC)CC", "cid": 14465, "name": "Compound_14465", "mw": 172.27 }, { "smiles": "CC[NH+](CC)C(=N)N.[N+](=O)([O-])[O-]", "cid": 14466, "name": "Compound_14466", "mw": 178.19 }, { "smiles": "CCN(CC)C(=N)N", "cid": 14467, "name": "Compound_14467", "mw": 115.18 }, { "smiles": "C(#N)C(=C(C#N)N)N", "cid": 14468, "name": "Compound_14468", "mw": 108.1 }, { "smiles": "CCOC(=O)C(C#N)Br", "cid": 14469, "name": "Compound_14469", "mw": 192.01 }, { "smiles": "CCC(=O)NC", "cid": 14470, "name": "Compound_14470", "mw": 87.12 }, { "smiles": "CNC(=O)C=C", "cid": 14471, "name": "Compound_14471", "mw": 85.11 }, { "smiles": "C(C(=O)NC(C(Br)(Br)Br)O)F", "cid": 14472, "name": "Compound_14472", "mw": 357.8 }, { "smiles": "CC(C)CC(=C)C(=O)C", "cid": 14473, "name": "Compound_14473", "mw": 126.2 }, { "smiles": "C(=C(F)F)(OC(F)(F)F)F", "cid": 14474, "name": "Compound_14474", "mw": 166.02 }, { "smiles": "CCCCCC(C)C(=O)O", "cid": 14475, "name": "Compound_14475", "mw": 144.21 }, { "smiles": "CC(C)(C)[NH2+]C(C)(C)C=C.[Cl-]", "cid": 14476, "name": "Compound_14476", "mw": 177.72 }, { "smiles": "CC(C)(C)NC(C)(C)C=C", "cid": 14477, "name": "Compound_14477", "mw": 141.26 }, { "smiles": "CCC(C)(C)CCC(C)C", "cid": 14478, "name": "Compound_14478", "mw": 142.29 }, { "smiles": "C[Si](CCCC#N)(Cl)Cl", "cid": 14479, "name": "Compound_14479", "mw": 182.13 }, { "smiles": "CC(CCCl)Cl", "cid": 14480, "name": "Compound_14480", "mw": 127.01 }, { "smiles": "COP(=S)(OC)SC(CC(=O)O)C(=O)O", "cid": 14481, "name": "Compound_14481", "mw": 274.26 }, { "smiles": "C(C(=O)NC(C(Cl)Cl)O)F", "cid": 14482, "name": "Compound_14482", "mw": 190.0 }, { "smiles": "CC(=O)NCCS", "cid": 14484, "name": "Compound_14484", "mw": 119.19 }, { "smiles": "CC(=O)SCC(=O)O", "cid": 14485, "name": "Compound_14485", "mw": 134.16 }, { "smiles": "CCCC=CC(=O)O", "cid": 14486, "name": "Compound_14486", "mw": 114.14 }, { "smiles": "CC(C)C[AlH]CC(C)C", "cid": 14487, "name": "Compound_14487", "mw": 142.22 }, { "smiles": "CC(=CCOC(=O)C)C", "cid": 14489, "name": "Compound_14489", "mw": 128.17 }, { "smiles": "C(CCC(=O)O)CCO", "cid": 14490, "name": "Compound_14490", "mw": 132.16 }, { "smiles": "C(CCCS)CCS", "cid": 14491, "name": "Compound_14491", "mw": 150.31 }, { "smiles": "C(CCCCS)CCCS", "cid": 14493, "name": "Compound_14493", "mw": 178.37 }, { "smiles": "C(CCCCCS)CCCCS", "cid": 14494, "name": "Compound_14494", "mw": 206.42 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Hg+2]", "cid": 14495, "name": "Compound_14495", "mw": 763.51 }, { "smiles": "C1CC(=O)C1", "cid": 14496, "name": "Compound_14496", "mw": 70.09 }, { "smiles": "C1CS(=O)(=O)C=C1", "cid": 14497, "name": "Compound_14497", "mw": 118.16 }, { "smiles": "C[C@@H]1CCC[C@@H]1C", "cid": 14498, "name": "Compound_14498", "mw": 98.19 }, { "smiles": "CCC1C(O1)(C)C", "cid": 14499, "name": "Compound_14499", "mw": 100.16 }, { "smiles": "C1CCC(=NO)C1", "cid": 14500, "name": "Compound_14500", "mw": 99.13 }, { "smiles": "C1CC(OC1)CBr", "cid": 14501, "name": "Compound_14501", "mw": 165.03 }, { "smiles": "C=C1CCCCC1", "cid": 14502, "name": "Compound_14502", "mw": 96.17 }, { "smiles": "C1(=C(SSC1=O)Cl)Cl", "cid": 14503, "name": "Compound_14503", "mw": 187.07 }, { "smiles": "CN1C=CC=C1C=O", "cid": 14504, "name": "Compound_14504", "mw": 109.13 }, { "smiles": "CC(=O)C1=CC=CO1", "cid": 14505, "name": "Compound_14505", "mw": 110.11 }, { "smiles": "C1CN1C(=O)N2CC2", "cid": 14506, "name": "Compound_14506", "mw": 112.13 }, { "smiles": "C1CN1S(=O)N2CC2", "cid": 14507, "name": "Compound_14507", "mw": 132.19 }, { "smiles": "CC1=CC=C(N1)C=O", "cid": 14508, "name": "Compound_14508", "mw": 109.13 }, { "smiles": "C1=CC=C(C=C1)[Hg]Br", "cid": 14509, "name": "Compound_14509", "mw": 357.6 }, { "smiles": "C1=CC(=CC=C1N)S", "cid": 14510, "name": "Compound_14510", "mw": 125.2 }, { "smiles": "CC1=CC(=O)CCC1", "cid": 14511, "name": "Compound_14511", "mw": 110.16 }, { "smiles": "C1=C(N=CNC1=O)O", "cid": 14512, "name": "Compound_14512", "mw": 112.09 }, { "smiles": "C1(=C(C(=O)NC1=O)Cl)Cl", "cid": 14513, "name": "Compound_14513", "mw": 165.96 }, { "smiles": "CC1=CC=C(O1)C(=O)C", "cid": 14514, "name": "Compound_14514", "mw": 124.14 }, { "smiles": "CC1CCCCC1CO", "cid": 14515, "name": "Compound_14515", "mw": 128.22 }, { "smiles": "CS(=O)C1=CC=CC=C1", "cid": 14516, "name": "Compound_14516", "mw": 140.21 }, { "smiles": "C1=CC(=CC=C1C#N)F", "cid": 14517, "name": "Compound_14517", "mw": 121.11 }, { "smiles": "CC1(COCOC1)[N+](=O)[O-]", "cid": 14518, "name": "Compound_14518", "mw": 147.13 }, { "smiles": "CC1=CC(=C(C=C1)OC)O", "cid": 14519, "name": "Compound_14519", "mw": 138.17 }, { "smiles": "CC(=O)NC1CCSC1=O", "cid": 14520, "name": "Compound_14520", "mw": 159.21 }, { "smiles": "C[NH+]1CC2CCC(C1)CC2.[I-]", "cid": 14521, "name": "Compound_14521", "mw": 267.15 }, { "smiles": "CN1CC2CCC(C1)CC2", "cid": 14522, "name": "Compound_14522", "mw": 139.24 }, { "smiles": "C1=CC=C(C=C1)[NH2+]CCF.[Cl-]", "cid": 14523, "name": "Compound_14523", "mw": 175.63 }, { "smiles": "C1=CC=C(C=C1)NCCF", "cid": 14524, "name": "Compound_14524", "mw": 139.17 }, { "smiles": "CC1(C2CCC(C2)(C1=O)C)C", "cid": 14525, "name": "Compound_14525", "mw": 152.24 }, { "smiles": "C1=CC=C2C(=C1)NC(=O)C=N2", "cid": 14526, "name": "Compound_14526", "mw": 146.15 }, { "smiles": "CCC(CC)C1=CC=CC=C1", "cid": 14527, "name": "Compound_14527", "mw": 148.25 }, { "smiles": "CC(=CC=O)C1=CC=CC=C1", "cid": 14528, "name": "Compound_14528", "mw": 146.19 }, { "smiles": "CC1=CC=C(C=C1)C(C)(C)O", "cid": 14529, "name": "Compound_14529", "mw": 150.22 }, { "smiles": "CC(=O)C1=CC(=C(C=C1)O)O", "cid": 14530, "name": "Compound_14530", "mw": 152.15 }, { "smiles": "C1=CC(=CC=C1C(=O)O)[As]=O", "cid": 14531, "name": "Compound_14531", "mw": 212.04 }, { "smiles": "CCOC1=CC(=C(C=C1)N)N", "cid": 14532, "name": "Compound_14532", "mw": 152.2 }, { "smiles": "C1=CC(=CC=C1CC(=O)O)N", "cid": 14533, "name": "Compound_14533", "mw": 151.16 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2[NH3+])O.[Cl-]", "cid": 14534, "name": "Compound_14534", "mw": 195.65 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N)O", "cid": 14535, "name": "Compound_14535", "mw": 159.19 }, { "smiles": "CC1=CC(=NC2=CC=CC=C12)C", "cid": 14536, "name": "Compound_14536", "mw": 157.22 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O)O", "cid": 14537, "name": "Compound_14537", "mw": 247.89 }, { "smiles": "C1=CC=C(C=C1)C2N=NC(=O)O2", "cid": 14538, "name": "Compound_14538", "mw": 162.15 }, { "smiles": "C1CC2CCC1CN(C2)CC#N", "cid": 14540, "name": "Compound_14540", "mw": 164.25 }, { "smiles": "CC(=CC1=CC=CC=C1)C(=O)O", "cid": 14541, "name": "Compound_14541", "mw": 162.19 }, { "smiles": "CC(=CCC1=CC=C(C=C1)O)C", "cid": 14543, "name": "Compound_14543", "mw": 162.23 }, { "smiles": "C1=CC=C(C=C1)[NH+](CCF)CCF.[Cl-]", "cid": 14544, "name": "Compound_14544", "mw": 221.68 }, { "smiles": "C1=CC=C(C=C1)N(CCF)CCF", "cid": 14545, "name": "Compound_14545", "mw": 185.22 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C=CC(=O)O", "cid": 14546, "name": "Compound_14546", "mw": 217.05 }, { "smiles": "C1=CC=NC(=C1)NC2=CC=CC=N2", "cid": 14547, "name": "Compound_14547", "mw": 171.2 }, { "smiles": "C1=CC(=C(C=C1C=CC(=O)O)Cl)Cl", "cid": 14548, "name": "Compound_14548", "mw": 217.05 }, { "smiles": "CC1C(C2=CC=CC=C2C1(C)C)(C)C", "cid": 14549, "name": "Compound_14549", "mw": 188.31 }, { "smiles": "C1=CC=C(C(=C1)N2C(=O)C=CC2=O)Cl", "cid": 14550, "name": "Compound_14550", "mw": 207.62 }, { "smiles": "CC(CC1=CNC2=C1C(=CC=C2)Cl)[NH3+].[Cl-]", "cid": 14551, "name": "Compound_14551", "mw": 245.15 }, { "smiles": "C1=CC2=C3C=CC=C[NH+]3C=C[NH+]2C=C1.[Br-].[Br-]", "cid": 14552, "name": "Compound_14552", "mw": 344.05 }, { "smiles": "C1=CC2=C3C=CC=CN3C=CN2C=C1", "cid": 14553, "name": "Compound_14553", "mw": 182.23 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C(=O)C(Cl)Cl", "cid": 14554, "name": "Compound_14554", "mw": 292.38 }, { "smiles": "CC(CC1=CNC2=C1C=C(C=C2)Cl)[NH3+].[Cl-]", "cid": 14555, "name": "Compound_14555", "mw": 245.15 }, { "smiles": "CC(CC1=CNC2=C1C=CC(=C2)Cl)[NH3+].[Cl-]", "cid": 14556, "name": "Compound_14556", "mw": 245.15 }, { "smiles": "CC(CC1=CNC2=C1C=CC(=C2)Cl)N", "cid": 14557, "name": "Compound_14557", "mw": 208.69 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O", "cid": 14558, "name": "Compound_14558", "mw": 187.2 }, { "smiles": "C1=CC=C(C(=C1)C(=O)[O-])SSCC[NH3+]", "cid": 14559, "name": "Compound_14559", "mw": 229.33 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)SSCCN", "cid": 14560, "name": "Compound_14560", "mw": 229.33 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2)O)[NH3+].[Cl-]", "cid": 14561, "name": "Compound_14561", "mw": 221.69 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2)O)N", "cid": 14562, "name": "Compound_14562", "mw": 185.23 }, { "smiles": "CC1=CC2=CC=CC=C2C=C1[N+](=O)[O-]", "cid": 14563, "name": "Compound_14563", "mw": 187.2 }, { "smiles": "CC1=CC=C(C=C1)C2=CC=C(C=C2)N", "cid": 14564, "name": "Compound_14564", "mw": 183.25 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)O)N", "cid": 14565, "name": "Compound_14565", "mw": 185.23 }, { "smiles": "COC(=O)CNC(=O)C1=CC=CC=C1", "cid": 14566, "name": "Compound_14566", "mw": 193.2 }, { "smiles": "CC(=NOCC(=O)O)C1=CC=CC=C1", "cid": 14567, "name": "Compound_14567", "mw": 193.2 }, { "smiles": "C1=CC(=C(C=C1C(=O)O)S(=O)(=O)N)Cl", "cid": 14568, "name": "Compound_14568", "mw": 235.65 }, { "smiles": "CC1=CC(=CC=C1)NC2=CC=CC=C2", "cid": 14569, "name": "Compound_14569", "mw": 183.25 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)Cl", "cid": 14570, "name": "Compound_14570", "mw": 203.67 }, { "smiles": "CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)O", "cid": 14572, "name": "Compound_14572", "mw": 229.26 }, { "smiles": "CC1(OCC(O1)CO)C2=CC=C(C=C2)Cl", "cid": 14573, "name": "Compound_14573", "mw": 228.68 }, { "smiles": "CCC(CC1=CNC2=C1C(=CC=C2)Cl)[NH3+].[Cl-]", "cid": 14574, "name": "Compound_14574", "mw": 259.18 }, { "smiles": "C1=C(C(=C(C(=C1I)N)I)CCC(=O)O)I", "cid": 14575, "name": "Compound_14575", "mw": 542.88 }, { "smiles": "C1=C(C(=C(C(=C1I)O)I)C=CC(=O)O)I", "cid": 14576, "name": "Compound_14576", "mw": 541.85 }, { "smiles": "C1=CC=C(C=C1)C2=NOC(=N2)C(Cl)(Cl)Cl", "cid": 14577, "name": "Compound_14577", "mw": 263.51 }, { "smiles": "C1=CC(=CC=C1C(=O)NC(C(Cl)Cl)O)F", "cid": 14578, "name": "Compound_14578", "mw": 252.07 }, { "smiles": "COC1=C(C=CC(=C1)C(C(CO)O)O)O", "cid": 14579, "name": "Compound_14579", "mw": 214.22 }, { "smiles": "C1=CC=C(C(=C1)CC2=CC=C(C=C2)N)N", "cid": 14580, "name": "Compound_14580", "mw": 198.27 }, { "smiles": "COC1=CC=C(C=C1)NC2=CC=CC=C2", "cid": 14581, "name": "Compound_14581", "mw": 199.25 }, { "smiles": "COC(=O)C(C1CCC1)(C2=CC=CC=C2)O", "cid": 14583, "name": "Compound_14583", "mw": 220.27 }, { "smiles": "CCNC1C2CCC(C2)C1C3=CC=CC=C3", "cid": 14584, "name": "Compound_14584", "mw": 215.34 }, { "smiles": "C1=CC=C(C(=C1)C=O)C2=CC=CC=C2C=O", "cid": 14585, "name": "Compound_14585", "mw": 210.23 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C#N", "cid": 14586, "name": "Compound_14586", "mw": 203.24 }, { "smiles": "C1CC2=CC=CC=C2C(C3=CC=CC=C31)Cl", "cid": 14587, "name": "Compound_14587", "mw": 228.72 }, { "smiles": "C1CC2=CC=CC=C2C(C3=CC=CC=C31)O", "cid": 14588, "name": "Compound_14588", "mw": 210.28 }, { "smiles": "C1CC2=CC=CC=C2C(=O)C3=CC=CC=C31", "cid": 14589, "name": "Compound_14589", "mw": 208.26 }, { "smiles": "C1=CC=C(C=C1)C(C(COC(=O)N)(Cl)Cl)O", "cid": 14590, "name": "Compound_14590", "mw": 264.11 }, { "smiles": "CCCC(CC1=CC=CC=C1)N2CCCC2.Cl", "cid": 14591, "name": "Compound_14591", "mw": 253.82 }, { "smiles": "CCCC(CC1=CC=CC=C1)N2CCCC2", "cid": 14592, "name": "Compound_14592", "mw": 217.36 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)[N+](=O)[O-])N", "cid": 14593, "name": "Compound_14593", "mw": 214.22 }, { "smiles": "C1=CC(=CC=C1CC(=O)NC(C(Cl)Cl)O)F", "cid": 14594, "name": "Compound_14594", "mw": 266.1 }, { "smiles": "CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[I-]", "cid": 14596, "name": "Compound_14596", "mw": 350.2 }, { "smiles": "COC(=O)CCC1=CC(=CC=C1)NCCF.Cl", "cid": 14597, "name": "Compound_14597", "mw": 261.72 }, { "smiles": "COC(=O)CCC1=CC(=CC=C1)NCCF", "cid": 14598, "name": "Compound_14598", "mw": 225.26 }, { "smiles": "CC1(C2CCC1(CN(C2)C(=O)CN(C)C)C)C", "cid": 14599, "name": "Compound_14599", "mw": 238.38 }, { "smiles": "CC1(C2CCC1(C[NH+](C2)CC(=O)N(C)C)C)C.[Cl-]", "cid": 14600, "name": "Compound_14600", "mw": 274.84 }, { "smiles": "CC1(C2CCC1(CN(C2)CC(=O)N(C)C)C)C", "cid": 14601, "name": "Compound_14601", "mw": 238.38 }, { "smiles": "CCOC(=O)C[NH+]1CC2CCC(C1)(C2(C)C)C.[Cl-]", "cid": 14602, "name": "Compound_14602", "mw": 275.82 }, { "smiles": "CCOC(=O)CN1CC2CCC(C1)(C2(C)C)C", "cid": 14603, "name": "Compound_14603", "mw": 239.36 }, { "smiles": "CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O", "cid": 14604, "name": "Compound_14604", "mw": 257.31 }, { "smiles": "CC[NH+](CCBr)CC1=CC=CC2=CC=CC=C21.[Br-]", "cid": 14606, "name": "Compound_14606", "mw": 373.13 }, { "smiles": "CCN(CCBr)CC1=CC=CC2=CC=CC=C21", "cid": 14607, "name": "Compound_14607", "mw": 292.22 }, { "smiles": "CC[NH+](CCCl)CC1=CC=CC2=CC=CC=C21.[Cl-]", "cid": 14608, "name": "Compound_14608", "mw": 284.23 }, { "smiles": "CCN(CCCl)CC1=CC=CC2=CC=CC=C21", "cid": 14609, "name": "Compound_14609", "mw": 247.77 }, { "smiles": "C1C2=C(C=CC(=C2)N)C3=C1C=C(C=C3)[N+](=O)[O-]", "cid": 14610, "name": "Compound_14610", "mw": 226.23 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2O", "cid": 14611, "name": "Compound_14611", "mw": 224.26 }, { "smiles": "C1=CC=C(C=C1)C=C(C2=CC=CC=C2)[N+](=O)[O-]", "cid": 14612, "name": "Compound_14612", "mw": 225.25 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)N(CCCl)CCCl", "cid": 14613, "name": "Compound_14613", "mw": 275.18 }, { "smiles": "CC[NH+](CC)CC1=NOC(=C1)C2=CC=CC=C2.[Cl-]", "cid": 14614, "name": "Compound_14614", "mw": 266.77 }, { "smiles": "CCN(CC)CC1=NOC(=C1)C2=CC=CC=C2", "cid": 14615, "name": "Compound_14615", "mw": 230.31 }, { "smiles": "C1CC[NH+](C1)CC2=CC(=NO2)C3=CC=CC=C3.[Cl-]", "cid": 14616, "name": "Compound_14616", "mw": 264.76 }, { "smiles": "C1CCN(C1)CC2=CC(=NO2)C3=CC=CC=C3", "cid": 14617, "name": "Compound_14617", "mw": 228.29 }, { "smiles": "C1CC[NH+](C1)CC2=NOC(=C2)C3=CC=CC=C3.[Cl-]", "cid": 14618, "name": "Compound_14618", "mw": 264.76 }, { "smiles": "C1CCN(C1)CC2=NOC(=C2)C3=CC=CC=C3", "cid": 14619, "name": "Compound_14619", "mw": 228.3 }, { "smiles": "CC[NH+](CCCl)CC1=CC2=CC=CC=C2C=C1.[Cl-]", "cid": 14620, "name": "Compound_14620", "mw": 284.23 }, { "smiles": "CCN(CCCl)CC1=CC2=CC=CC=C2C=C1", "cid": 14621, "name": "Compound_14621", "mw": 247.77 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)N=C(N)N=C(N)N", "cid": 14623, "name": "Compound_14623", "mw": 227.27 }, { "smiles": "C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3", "cid": 14624, "name": "Compound_14624", "mw": 223.28 }, { "smiles": "CC(C(=O)[NH+](C)C)N1CC2CCC(C1)(C2(C)C)C.[Cl-]", "cid": 14626, "name": "Compound_14626", "mw": 288.86 }, { "smiles": "CC(C(=O)N(C)C)N1CC2CCC(C1)(C2(C)C)C", "cid": 14627, "name": "Compound_14627", "mw": 252.4 }, { "smiles": "CC1(C2CCC1(C[NH+](C2)CC3=CC=CC=C3)C)C.[Cl-]", "cid": 14628, "name": "Compound_14628", "mw": 279.86 }, { "smiles": "CC1(C2CCC1(CN(C2)CC3=CC=CC=C3)C)C", "cid": 14629, "name": "Compound_14629", "mw": 243.39 }, { "smiles": "CCCC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)Br", "cid": 14630, "name": "Compound_14630", "mw": 317.18 }, { "smiles": "C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C", "cid": 14631, "name": "Compound_14631", "mw": 248.32 }, { "smiles": "C1CC[NH+](CC1)CCN2C3=CC=CC=C3OC2=O.[Cl-]", "cid": 14632, "name": "Compound_14632", "mw": 282.77 }, { "smiles": "C1CCN(CC1)CCN2C3=CC=CC=C3OC2=O", "cid": 14633, "name": "Compound_14633", "mw": 246.31 }, { "smiles": "CC1=CC(=CC(=C1CC2=NCC[NH2+]2)C)C(C)(C)C.[Cl-]", "cid": 14634, "name": "Compound_14634", "mw": 280.84 }, { "smiles": "C1CC[NH+](CC1)CC2=CC(=NO2)C3=CC=CC=C3.[Cl-]", "cid": 14635, "name": "Compound_14635", "mw": 278.78 }, { "smiles": "C1CCN(CC1)CC2=CC(=NO2)C3=CC=CC=C3", "cid": 14636, "name": "Compound_14636", "mw": 242.32 }, { "smiles": "CC[NH+](CC)CCC1=NC(=NO1)C2=CC=CC=C2.[Cl-]", "cid": 14637, "name": "Compound_14637", "mw": 281.79 }, { "smiles": "C1CC[NH+](C1)CCC2=NOC(=C2)C3=CC=CC=C3.[Cl-]", "cid": 14638, "name": "Compound_14638", "mw": 278.78 }, { "smiles": "C1CCN(C1)CCC2=NOC(=C2)C3=CC=CC=C3", "cid": 14639, "name": "Compound_14639", "mw": 242.32 }, { "smiles": "C1CC[NH+](CC1)CCCC(=O)C2=CC=C(C=C2)F.[Cl-]", "cid": 14640, "name": "Compound_14640", "mw": 285.79 }, { "smiles": "C1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F", "cid": 14641, "name": "Compound_14641", "mw": 249.33 }, { "smiles": "CCCCCCCCOC(=O)C1=CC=C(C=C1)O", "cid": 14642, "name": "Compound_14642", "mw": 250.34 }, { "smiles": "CC[NH+](CC)CC#CCNC(=O)C1=CC=CC=C1.[Cl-]", "cid": 14643, "name": "Compound_14643", "mw": 280.8 }, { "smiles": "CCN(CC)CC#CCNC(=O)C1=CC=CC=C1", "cid": 14644, "name": "Compound_14644", "mw": 244.34 }, { "smiles": "CC1(C2CCC1(C[NH+](C2)CC3=CC=C(C=C3)Cl)C)C.[Cl-]", "cid": 14646, "name": "Compound_14646", "mw": 314.3 }, { "smiles": "CC1(C2CCC1(CN(C2)CC3=CC=C(C=C3)Cl)C)C", "cid": 14647, "name": "Compound_14647", "mw": 277.84 }, { "smiles": "CC1(C2CCC1(C[NH+](C2)CC3=CC=C(C=C3)[NH3+])C)C.[Cl-].[Cl-]", "cid": 14648, "name": "Compound_14648", "mw": 331.33 }, { "smiles": "CC1(C2CCC1(CN(C2)CC3=CC=C(C=C3)N)C)C", "cid": 14649, "name": "Compound_14649", "mw": 258.41 }, { "smiles": "CNC1=C2C(=C(C=C1)N)C(=O)C3=CC=CC=C3C2=O", "cid": 14650, "name": "Compound_14650", "mw": 252.27 }, { "smiles": "CS(=O)(=O)C1=CC=C(C=C1)C2=CN3C=CC=CC3=N2", "cid": 14652, "name": "Compound_14652", "mw": 272.33 }, { "smiles": "C1=CC(=CC=C1CC(C(=O)O)N)N(CCF)CCCl", "cid": 14653, "name": "Compound_14653", "mw": 288.75 }, { "smiles": "C1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 14654, "name": "Compound_14654", "mw": 253.26 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])SC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 14655, "name": "Compound_14655", "mw": 276.27 }, { "smiles": "C1=CC=C(C=C1)[NH+](C2=CC=CC=C2)C(=N)N.[N+](=O)([O-])[O-]", "cid": 14656, "name": "Compound_14656", "mw": 274.28 }, { "smiles": "C1=CC=C(C=C1)N(C2=CC=CC=C2)C(=N)N", "cid": 14657, "name": "Compound_14657", "mw": 211.27 }, { "smiles": "C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)N)C3=CC=CC=C3", "cid": 14659, "name": "Compound_14659", "mw": 267.29 }, { "smiles": "CC(C)C(CCN1CCOCC1)(C#N)C2=CC=CC=C2", "cid": 14660, "name": "Compound_14660", "mw": 272.39 }, { "smiles": "CCC(CCN(C)C)(C#N)C1=CC=CC2=CC=CC=C21", "cid": 14661, "name": "Compound_14661", "mw": 266.39 }, { "smiles": "CCOP(=S)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl", "cid": 14662, "name": "Compound_14662", "mw": 375.64 }, { "smiles": "CCOC1=CC=C(C=C1)N(C)C(=O)C(C(C)O)[NH+](C)C.[Cl-]", "cid": 14664, "name": "Compound_14664", "mw": 316.83 }, { "smiles": "CCOC1=CC=C(C=C1)N(C)C(=O)C(C(C)O)N(C)C", "cid": 14665, "name": "Compound_14665", "mw": 280.37 }, { "smiles": "CC12CCCC[C@@H]1CCC3C2CCC4(C3CC[C@@H]4O)C", "cid": 14666, "name": "Compound_14666", "mw": 276.46 }, { "smiles": "C[NH2+]CCCC1C2=CC=CC=C2C=CC3=CC=CC=C13.[Cl-]", "cid": 14667, "name": "Compound_14667", "mw": 299.85 }, { "smiles": "CC(CN1C2=CC=CC=C2SC3=C1N=CC=C3)N(C)C.Cl", "cid": 14668, "name": "Compound_14668", "mw": 321.88 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2SC3=C1N=CC=C3.Cl", "cid": 14669, "name": "Compound_14669", "mw": 321.88 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2SC3=C1N=CC=C3", "cid": 14670, "name": "Compound_14670", "mw": 285.42 }, { "smiles": "CCCC(=O)NC1=C(C(=C(C=C1I)I)OCC(=O)O)I", "cid": 14671, "name": "Compound_14671", "mw": 614.94 }, { "smiles": "CC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C", "cid": 14672, "name": "Compound_14672", "mw": 277.38 }, { "smiles": "C1CCC2(CC1)CCN(CC2)CCCC(=O)C3=CC=CS3", "cid": 14673, "name": "Compound_14673", "mw": 305.49 }, { "smiles": "C1CCC2(CC1)CCN(CC2)CCOC3=CC=C(C=C3)F", "cid": 14674, "name": "Compound_14674", "mw": 291.41 }, { "smiles": "CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31.Cl", "cid": 14675, "name": "Compound_14675", "mw": 315.84 }, { "smiles": "CN1CCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42.Cl", "cid": 14676, "name": "Compound_14676", "mw": 332.9 }, { "smiles": "CN1CCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42", "cid": 14677, "name": "Compound_14677", "mw": 296.44 }, { "smiles": "COC1=CC=CC=C1N=NC2=C(C=CC3=CC=CC=C32)O", "cid": 14678, "name": "Compound_14678", "mw": 278.31 }, { "smiles": "C1=CC=C(C=C1)C(=CC2=CC=CC=C2F)C3=CC=CC=C3", "cid": 14680, "name": "Compound_14680", "mw": 274.34 }, { "smiles": "C1=CC=C(C=C1)C(=CC2=CC=C(C=C2)Cl)C3=CC=CC=C3", "cid": 14681, "name": "Compound_14681", "mw": 290.79 }, { "smiles": "C1=CC=C(C=C1)C(=CC2=CC=C(C=C2)F)C3=CC=CC=C3", "cid": 14682, "name": "Compound_14682", "mw": 274.34 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=C3C(=N2)N=C(C(=N3)C(=O)N)N)N", "cid": 14683, "name": "Compound_14683", "mw": 281.28 }, { "smiles": "C1C=NC(=N1)CN2CC3=CC=CC=C3CC4=CC=CC=C42", "cid": 14684, "name": "Compound_14684", "mw": 275.36 }, { "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)N)OC3=CC=CC=C3", "cid": 14685, "name": "Compound_14685", "mw": 280.29 }, { "smiles": "C1CCC2(CC1)CCN(CC2)CCCOC3=CC=C(C=C3)F", "cid": 14686, "name": "Compound_14686", "mw": 305.44 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C[C@H](CC[C@H]34)O", "cid": 14687, "name": "Compound_14687", "mw": 300.44 }, { "smiles": "CC12CCC3C(C1C[C@H](C2O)O)CCC4=CC(=C(C=C34)O)O", "cid": 14688, "name": "Compound_14688", "mw": 304.39 }, { "smiles": "CC(CCN1CCCCC1)(C#N)C2=CC=CC3=CC=CC=C32", "cid": 14689, "name": "Compound_14689", "mw": 292.43 }, { "smiles": "CN1CC2=CC=CC=C2C(=CCCN(C)C)C3=CC=CC=C31", "cid": 14690, "name": "Compound_14690", "mw": 292.43 }, { "smiles": "COC1=CC=C(C=C1)C(=CC2=CC=CC=C2)C3=CC=CC=C3", "cid": 14691, "name": "Compound_14691", "mw": 286.37 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C=NN=CC3=CNC4=CC=CC=C43", "cid": 14692, "name": "Compound_14692", "mw": 286.34 }, { "smiles": "CC(CCC1=CC=C(C=C1)C2=CC=CC=C2)C(=O)O.CN(C)CCO", "cid": 14694, "name": "Compound_14694", "mw": 343.47 }, { "smiles": "CC(CCC1=CC=C(C=C1)C2=CC=CC=C2)C(=O)O", "cid": 14695, "name": "Compound_14695", "mw": 254.33 }, { "smiles": "C1CCCC2(CC1)CCN(C2)CCCC(=O)C3=CC=C(C=C3)F", "cid": 14696, "name": "Compound_14696", "mw": 317.45 }, { "smiles": "CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)OC)C", "cid": 14697, "name": "Compound_14697", "mw": 314.47 }, { "smiles": "CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34O", "cid": 14698, "name": "Compound_14698", "mw": 314.43 }, { "smiles": "COC1=CC=C(C=C1)C(=CC2=CC=C(C=C2)F)C3=CC=CC=C3", "cid": 14701, "name": "Compound_14701", "mw": 304.36 }, { "smiles": "COC1=CC=C(C=C1)N=CC2=CC=C(C=C2)N(CCF)CCF", "cid": 14702, "name": "Compound_14702", "mw": 318.37 }, { "smiles": "CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34OO", "cid": 14703, "name": "Compound_14703", "mw": 330.42 }, { "smiles": "CC(C)C(CCN1CCOCC1)(C#N)C2=CC=CC3=CC=CC=C32", "cid": 14704, "name": "Compound_14704", "mw": 322.45 }, { "smiles": "CC1CC2(CCN(C2)CCCC(=O)C3=CC=C(C=C3)F)CC(O1)C", "cid": 14705, "name": "Compound_14705", "mw": 333.45 }, { "smiles": "CC1C2CC3=C(C1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O.Br", "cid": 14706, "name": "Compound_14706", "mw": 402.38 }, { "smiles": "CC1C2CC3=C(C1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O", "cid": 14707, "name": "Compound_14707", "mw": 321.46 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=NON=C5C4)C", "cid": 14708, "name": "Compound_14708", "mw": 330.47 }, { "smiles": "CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C", "cid": 14709, "name": "Compound_14709", "mw": 330.47 }, { "smiles": "CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[Br-]", "cid": 14710, "name": "Compound_14710", "mw": 394.32 }, { "smiles": "CN(CCC(C#N)C1=CC=CC2=CC=CC=C21)CC3=CC=CC=C3", "cid": 14711, "name": "Compound_14711", "mw": 314.43 }, { "smiles": "CCC(C)C(CCN1CCCCC1)(C#N)C2=CC=CC3=CC=CC=C32", "cid": 14712, "name": "Compound_14712", "mw": 334.51 }, { "smiles": "CCC(C)C(CCN1CCOCC1)(C#N)C2=CC=CC3=CC=CC=C32", "cid": 14713, "name": "Compound_14713", "mw": 336.48 }, { "smiles": "C1CCN(CC1)CCC(CCN2CCCCC2)(C#N)C3=CC=CC=C3", "cid": 14714, "name": "Compound_14714", "mw": 339.53 }, { "smiles": "C1COCCN1CCC(CCN2CCOCC2)(C#N)C3=CC=CC=C3", "cid": 14715, "name": "Compound_14715", "mw": 343.47 }, { "smiles": "CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2", "cid": 14716, "name": "Compound_14716", "mw": 362.41 }, { "smiles": "CC1=CC2([C@@H](CCC3[C@@H]2CCC4([C@H]3CC[C@@H]4OC(=O)C)C)CC1=O)C", "cid": 14717, "name": "Compound_14717", "mw": 344.5 }, { "smiles": "CC(CN(C)C)N1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.Cl.Cl", "cid": 14718, "name": "Compound_14718", "mw": 428.79 }, { "smiles": "CC(CN(C)C)N1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", "cid": 14719, "name": "Compound_14719", "mw": 355.87 }, { "smiles": "CC1=C2C=CC3=C(C2=CC=C1)C=CC4=C3C=CC5=C4CC(CC5)(C)C", "cid": 14720, "name": "Compound_14720", "mw": 324.47 }, { "smiles": "C[C@]12CCC(=O)C=C1CCC3C2CC[C@]4([C@@]3(CCC4C5=CC(=O)OC5)O)C", "cid": 14723, "name": "Compound_14723", "mw": 370.49 }, { "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4(C3C(=O)CC2([C@]1(C(=O)CO)O)C)C", "cid": 14724, "name": "Compound_14724", "mw": 372.46 }, { "smiles": "C1CCC(CC1)C2C(=O)N(C(=O)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 14725, "name": "Compound_14725", "mw": 362.43 }, { "smiles": "CCN(CC)CCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.Cl.Cl", "cid": 14727, "name": "Compound_14727", "mw": 456.85 }, { "smiles": "CCN(CC)CCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", "cid": 14728, "name": "Compound_14728", "mw": 383.92 }, { "smiles": "CC12CC[C@H]3C([C@@H]1CC[C@@H]2N(C)CCCN(C)C)CC=C4C3(CC[C@@H](C4)O)C.Cl.Cl", "cid": 14729, "name": "Compound_14729", "mw": 461.56 }, { "smiles": "CC12CC[C@H]3C([C@@H]1CC[C@@H]2N(C)CCCN(C)C)CC=C4C3(CC[C@@H](C4)O)C", "cid": 14730, "name": "Compound_14730", "mw": 388.64 }, { "smiles": "CC(=O)NC1=CC=CC=C1N2CCN(CC2)CCC3=CC(=C(C=C3)OC)OC", "cid": 14731, "name": "Compound_14731", "mw": 383.49 }, { "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CC[C@@H](C5)O)C)O4)C", "cid": 14732, "name": "Compound_14732", "mw": 402.66 }, { "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC=O", "cid": 14733, "name": "Compound_14733", "mw": 402.53 }, { "smiles": "C1COCCN1CCC(CCN2CCOCC2)(C#N)C3=CC=CC4=CC=CC=C43", "cid": 14734, "name": "Compound_14734", "mw": 393.53 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)N2CCN(CC2)CCCN(C)C", "cid": 14739, "name": "Compound_14739", "mw": 304.44 }, { "smiles": "CCCCCC(=O)O[C@@H]1CC2C3CCC4=CC(=O)CCC4C3CCC2(C1C(=O)C)C", "cid": 14740, "name": "Compound_14740", "mw": 414.59 }, { "smiles": "CCCCCCCCCCOP(OCCCCCCCCCC)OC1=CC=CC=C1", "cid": 14741, "name": "Compound_14741", "mw": 438.63 }, { "smiles": "CC(=O)OCC(=O)[C@]1(C(=C)CC2C1(CC([C@]3(C2CCC4=CC(=O)C=CC43C)F)O)C)O", "cid": 14742, "name": "Compound_14742", "mw": 432.49 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CC[C@]35C", "cid": 14743, "name": "Compound_14743", "mw": 420.59 }, { "smiles": "CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C(=CC34C)C=O)O)C)O", "cid": 14744, "name": "Compound_14744", "mw": 430.5 }, { "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(C)C)C)C", "cid": 14745, "name": "Compound_14745", "mw": 428.75 }, { "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC3C2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC=O)OC=O", "cid": 14746, "name": "Compound_14746", "mw": 446.54 }, { "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)OC=O)O)C)OC=O", "cid": 14747, "name": "Compound_14747", "mw": 446.54 }, { "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(=O)[C@@H]4C3(CC[C@@H](C4)OC(=O)C)C)C", "cid": 14748, "name": "Compound_14748", "mw": 444.7 }, { "smiles": "CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O", "cid": 14749, "name": "Compound_14749", "mw": 492.39 }, { "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@@H]3[C@H]([C@@H](C[C@@H](O3)C)N(C)C)OC(=O)CCC(=O)OCC)(C)O)C)C)O)(C)O", "cid": 14750, "name": "Compound_14750", "mw": 862.06 }, { "smiles": "C1C[C][C]CC[C][C]1.C1C[C][C]CC[C][C]1.[Ni]", "cid": 14751, "name": "Compound_14751", "mw": 267.0 }, { "smiles": "C1CC#CCCC#C1", "cid": 14752, "name": "Compound_14752", "mw": 104.15 }, { "smiles": "C(C(COP(=O)([O-])[O-])O)O.[Na+].[Na+]", "cid": 14754, "name": "Compound_14754", "mw": 216.04 }, { "smiles": "CC1=C(C=C(C=C1)S(=O)(=O)O)C", "cid": 14756, "name": "Compound_14756", "mw": 186.23 }, { "smiles": "CC1=CC=C(C=C1)[Hg].CC(=O)O", "cid": 14757, "name": "Compound_14757", "mw": 351.78 }, { "smiles": "CC1=CC=C(C=C1)[Hg]", "cid": 14758, "name": "Compound_14758", "mw": 291.72 }, { "smiles": "CCCCCC1=C(C=C(C=C1)C)O", "cid": 14759, "name": "Compound_14759", "mw": 178.28 }, { "smiles": "CC(C)(C)C1=CC2=C(C=C1)C=CC(=C2S(=O)(=O)O)C(C)(C)C", "cid": 14761, "name": "Compound_14761", "mw": 320.45 }, { "smiles": "CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OCCC(C)C)O", "cid": 14764, "name": "Compound_14764", "mw": 382.55 }, { "smiles": "C(CO)C(CCO)OP(=O)([O-])[O-].C(C(COP(=O)([O-])[O-])O)O.[Fe+2].[Fe+2]", "cid": 14765, "name": "Compound_14765", "mw": 479.86 }, { "smiles": "C(=O)([O-])[O-].C(=O)([O-])[O-].[OH-].[OH-].[Pb+2].[Pb+2].[Pb+2]", "cid": 14834, "name": "Compound_14834", "mw": 775.63 }, { "smiles": "C(CO)C(CCO)OP(=O)([O-])[O-].C(C(COP(=O)([O-])[O-])O)O.[K+].[K+].[K+].[K+]", "cid": 14835, "name": "Compound_14835", "mw": 524.56 }, { "smiles": "CN(C)C(=O)NC1CC2CC1CC2Cl", "cid": 14836, "name": "Compound_14836", "mw": 216.71 }, { "smiles": "CC1=CC(=C(C=C1)NN=C2C(=O)C=CC(=NNC3=CC=C(C=C3)S(=O)(=O)O)C2=O)C", "cid": 14838, "name": "Compound_14838", "mw": 426.45 }, { "smiles": "C1=CC(=CC=C1NC(=O)C2=C(C=CC(=C2)Br)O)Br", "cid": 14839, "name": "Compound_14839", "mw": 371.03 }, { 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"C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O", "cid": 14982, "name": "Compound_14982", "mw": 822.94 }, { "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OS(=O)(=O)N)C", "cid": 14984, "name": "Compound_14984", "mw": 413.48 }, { "smiles": "CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C", "cid": 14985, "name": "Compound_14985", "mw": 430.72 }, { "smiles": "CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O", "cid": 14986, "name": "Compound_14986", "mw": 416.69 }, { "smiles": "CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CO", "cid": 14987, "name": "Compound_14987", "mw": 254.33 }, { "smiles": "CCN(CC)CCOC(=O)C(C1CCC=C1)C2=CC=CS2", "cid": 14988, "name": "Compound_14988", "mw": 307.46 }, { "smiles": "C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO", "cid": 14989, "name": 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"C(C(C(C(F)(F)S(F)(F)(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F", "cid": 15017, "name": "Compound_15017", "mw": 446.1 }, { "smiles": "CC(=O)C#C", "cid": 15018, "name": "Compound_15018", "mw": 68.07 }, { "smiles": "CC12CCC3=C(C1CC[C@@H]2O)C=CC4=C3C=CC(=C4)O", "cid": 15019, "name": "Compound_15019", "mw": 268.36 }, { "smiles": "C[C@H]1CC(=O)C[C@H]2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C)C", "cid": 15020, "name": "Compound_15020", "mw": 304.47 }, { "smiles": "CC(CCN1CCOCC1)(C#N)C2=CC=CC=C2", "cid": 15022, "name": "Compound_15022", "mw": 244.34 }, { "smiles": "CC(C)C(CCN(C)C)(C#N)C1=CC=CC2=CC=CC=C21", "cid": 15023, "name": "Compound_15023", "mw": 280.42 }, { "smiles": "C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3C(F)(F)F", "cid": 15024, "name": "Compound_15024", "mw": 349.27 }, { "smiles": "C(CN(CP(=O)(O)O)CP(=O)(O)O)N(CP(=O)(O)O)CP(=O)(O)O", "cid": 15025, "name": "Compound_15025", "mw": 436.12 }, { "smiles": "CC1=CC2=C(C=C1)C3=CC=CC=C3C2", "cid": 15026, "name": "Compound_15026", "mw": 180.25 }, { "smiles": "CC(=O)OC1CCC2C1(CCC3C2CC[C@@H]4C3(CC(=CC4)C#N)C)C", "cid": 15027, "name": "Compound_15027", "mw": 341.5 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)C(C[N+](=O)[O-])SCC[NH3+].[Cl-]", "cid": 15028, "name": "Compound_15028", "mw": 306.77 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)C(C[N+](=O)[O-])SCCN", "cid": 15029, "name": "Compound_15029", "mw": 270.31 }, { "smiles": "C1=CC=C(C(=C1)C(C[N+](=O)[O-])SCC[NH3+])Cl.[Cl-]", "cid": 15030, "name": "Compound_15030", "mw": 297.21 }, { "smiles": "C1=CC=C(C(=C1)C(C[N+](=O)[O-])SCCN)Cl", "cid": 15031, "name": "Compound_15031", "mw": 260.75 }, { "smiles": "CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C#N", "cid": 15032, "name": "Compound_15032", "mw": 341.5 }, { "smiles": "C1=CC(=C(C=C1Cl)Br)Cl", "cid": 15033, "name": "Compound_15033", "mw": 225.9 }, { "smiles": "C1=CC(=C(C=C1Br)Br)F", "cid": 15034, "name": "Compound_15034", "mw": 253.9 }, { "smiles": "C1=CC(=CC=C1N=NC2=CC=C(C=C2)O)[N+](=O)[O-]", "cid": 15035, "name": "Compound_15035", "mw": 243.22 }, { "smiles": "CCCCC1CO1", "cid": 15036, "name": "Compound_15036", "mw": 100.16 }, { "smiles": "C1=CN(C=C1)CC2=CC=CO2", "cid": 15037, "name": "Compound_15037", "mw": 147.18 }, { "smiles": "CC(=O)C=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 15038, "name": "Compound_15038", "mw": 318.36 }, { "smiles": "C1=CC=C(C=C1)P(=CC(=O)C2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 15039, "name": "Compound_15039", "mw": 425.42 }, { "smiles": "CN(C)P(=O)(N(C)C)OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", "cid": 15040, "name": "Compound_15040", "mw": 400.46 }, { "smiles": "CC(=O)OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", "cid": 15041, "name": "Compound_15041", "mw": 308.38 }, { "smiles": "C[NH+](C)CCC=C(C1=CC=CC=C1)C2=C(C=CC(=C2)Cl)SC.[Cl-]", "cid": 15042, "name": "Compound_15042", "mw": 368.37 }, { "smiles": "CN(C)CCC=C(C1=CC=CC=C1)C2=C(C=CC(=C2)Cl)SC", "cid": 15043, "name": "Compound_15043", "mw": 331.91 }, { "smiles": "CN1CC2=CC=CC=C2C(=CCCN(C)C)C3=CC=CC=C31.C1CCC(CC1)NS(=O)(=O)O", "cid": 15044, "name": "Compound_15044", "mw": 471.67 }, { "smiles": "C1CCCN(CC1)NC(=O)NS(=O)(=O)C2=CC=CC=C2", "cid": 15045, "name": "Compound_15045", "mw": 297.38 }, { "smiles": "C1CCC(C(C1)C2=CC=CC=C2)O", "cid": 15046, "name": "Compound_15046", "mw": 176.26 }, { "smiles": "C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O", "cid": 15047, "name": "Compound_15047", "mw": 244.2 }, { "smiles": "CC1=NC(=C2C(=N1)N=CN2)N", "cid": 15048, "name": "Compound_15048", "mw": 149.16 }, { "smiles": "CCOP(=O)(NC1=CC=CC=C1)OCC", "cid": 15049, "name": "Compound_15049", "mw": 229.22 }, { "smiles": "CC(OC)(OC)OC", "cid": 15050, "name": "Compound_15050", "mw": 120.15 }, { "smiles": "C[Ga](C)C", "cid": 15051, "name": "Compound_15051", "mw": 114.83 }, { "smiles": "C1C(OC2=CC=CC=C2O1)C[NH3+].[Cl-]", "cid": 15052, "name": "Compound_15052", "mw": 201.65 }, { "smiles": "C1C(OC2=CC=CC=C2O1)CN", "cid": 15053, "name": "Compound_15053", "mw": 165.19 }, { "smiles": "CS(=O)(=O)OCC[NH2+]CC(C(C(C(CNCCOS(=O)(=O)C)O)O)O)O.[Cl-]", "cid": 15054, "name": "Compound_15054", "mw": 460.96 }, { "smiles": "CS(=O)(=O)OCCNCC(C(C(C(CNCCOS(=O)(=O)C)O)O)O)O", "cid": 15055, "name": "Compound_15055", "mw": 424.49 }, { "smiles": "CC(C)C1=CC2=C(CC[C@H]3[C@]2(CCC[C@@]3(C)CN)C)C=C1", "cid": 15056, "name": "Compound_15056", "mw": 285.47 }, { "smiles": "CCC(CC1=CNC2=C1C=CC(=C2)Cl)[NH3+].[Cl-]", "cid": 15057, "name": "Compound_15057", "mw": 259.18 }, { "smiles": "CCC(CC1=CNC2=C1C=CC(=C2)Cl)N", "cid": 15058, "name": "Compound_15058", "mw": 222.72 }, { "smiles": "CC(CC1=CC=CC=C1)[NH2+]NC(=O)C2=CC=CC=[NH+]2.[Cl-].[Cl-]", "cid": 15059, "name": "Compound_15059", "mw": 328.24 }, { "smiles": "CC(CC1=CC=CC=C1)NNC(=O)C2=CC=CC=N2", "cid": 15060, "name": "Compound_15060", "mw": 255.32 }, { "smiles": "C(CCC(=O)C=[N+]=[N-])CC(=O)C=[N+]=[N-]", "cid": 15061, "name": "Compound_15061", "mw": 194.19 }, { "smiles": "CCC(C)(C(=O)OC1C2[C@H]([C@H]([C@@]3(C4C2(CO3)C(CC5[C@@]4([C@@H]([C@H](C=C5C)O)O)C)OC1=O)O)O)C)O", "cid": 15063, "name": "Compound_15063", "mw": 496.55 }, { "smiles": "COC1=CC=C(C=C1)N(CCCl)CCCl", "cid": 15064, "name": "Compound_15064", "mw": 248.15 }, { "smiles": "CC1CC(=O)C1(C)C", "cid": 15065, "name": "Compound_15065", "mw": 112.17 }, { "smiles": "CC12COP(=O)(OC1)OC2", "cid": 15066, "name": "Compound_15066", "mw": 164.1 }, { "smiles": "CC12COP(OC1)OC2", "cid": 15067, "name": "Compound_15067", "mw": 148.1 }, { "smiles": "CC1=CC(=C(C=C1)O)C(=O)C", "cid": 15068, "name": "Compound_15068", "mw": 150.18 }, { "smiles": "C1=C(N=CS1)C#N", "cid": 15069, "name": "Compound_15069", "mw": 110.14 }, { "smiles": "C1=CC=NC(=C1)C(=O)N", "cid": 15070, "name": "Compound_15070", "mw": 122.13 }, { "smiles": "CC1=CC(=C(C=C1)C)CCCC(=O)O", "cid": 15071, "name": "Compound_15071", "mw": 192.26 }, { "smiles": "C1CC1C(=NO)C2CC2", "cid": 15072, "name": "Compound_15072", "mw": 125.17 }, { "smiles": "CC1=CC=NN1", "cid": 15073, "name": "Compound_15073", "mw": 82.11 }, { "smiles": "C1=CN=CC=C1C(=O)N", "cid": 15074, "name": "Compound_15074", "mw": 122.13 }, { "smiles": "C1=CC=C(C(=C1)C2=CC=CC=C2N)N", "cid": 15075, "name": "Compound_15075", "mw": 184.24 }, { "smiles": "CCCCCCCCCCCCCCCCCO", "cid": 15076, "name": "Compound_15076", "mw": 256.47 }, { "smiles": "CCCCCCCCCS", "cid": 15077, "name": "Compound_15077", "mw": 160.33 }, { "smiles": "C1(=NC(=NN1)N)N", "cid": 15078, "name": "Compound_15078", "mw": 99.1 }, { "smiles": "CN(C)C1=CC=C(C2=NON=C12)[N+](=O)[O-]", "cid": 15079, "name": "Compound_15079", "mw": 208.18 }, { "smiles": "C1=CC=C(C=C1)C2=NN=C(S2)C3=CC=CC=C3", "cid": 15080, "name": "Compound_15080", "mw": 238.32 }, { "smiles": "CC1CN(CC(O1)C)N=O", "cid": 15081, "name": "Compound_15081", "mw": 144.17 }, { "smiles": "C1=C(C(=C(C(=C1I)CC(=O)N)I)CCC(=O)O)I", "cid": 15082, "name": "Compound_15082", "mw": 584.92 }, { "smiles": "CN(C)CCC1COC2=CC=CC=C2O1", "cid": 15083, "name": "Compound_15083", "mw": 207.27 }, { "smiles": "CCN(CC)CCC1COC2=CC=CC=C2O1", "cid": 15084, "name": "Compound_15084", "mw": 235.33 }, { "smiles": "CCCCCCCCCCCCCCCCC1=CC=CC=C1", "cid": 15085, "name": "Compound_15085", "mw": 302.55 }, { "smiles": "CCCCCCCCCCCCCCC1=CC=CC=C1", "cid": 15086, "name": "Compound_15086", "mw": 274.49 }, { "smiles": "CC(C)(C)C1=CC(=C(C=C1)C(C)(C)C)C(C)(C)C", "cid": 15087, "name": "Compound_15087", "mw": 246.44 }, { "smiles": "COC(=O)C1=CC(=CC=C1)C(=O)OC", "cid": 15088, "name": "Compound_15088", "mw": 194.19 }, { "smiles": "CC(C)(C)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C", "cid": 15089, "name": "Compound_15089", "mw": 246.44 }, { "smiles": "C1=CC=C(C=C1)C=C(C2=CC=CC=C2)Cl", "cid": 15090, "name": "Compound_15090", "mw": 214.69 }, { "smiles": "C1CCCC(CC1)C(=O)O", "cid": 15091, "name": "Compound_15091", "mw": 142.2 }, { "smiles": "C1=C(C(=C(C(=C1I)N)I)CO)I", "cid": 15092, "name": "Compound_15092", "mw": 500.84 }, { "smiles": "C1CC1C(C2=CC=CC=C2)(C(=O)O)O", "cid": 15093, "name": "Compound_15093", "mw": 192.21 }, { "smiles": "CC1=CC2C(CC1)C(=C)CCC2C(C)C", "cid": 15094, "name": "Compound_15094", "mw": 204.36 }, { "smiles": "CC1=CC2C(=C(CCCC2(C)C)C)CC1", "cid": 15095, "name": "Compound_15095", "mw": 204.36 }, { "smiles": "CCCC[Sn](CCCC)(CCCC)Cl", "cid": 15096, "name": "Compound_15096", "mw": 325.51 }, { "smiles": "CCCC[Sn+](CCCC)CCCC.[Br-]", "cid": 15097, "name": "Compound_15097", "mw": 369.96 }, { "smiles": "CCCC[Sn](CCCC)(CCCC)CCCC", "cid": 15098, "name": "Compound_15098", "mw": 347.18 }, { "smiles": "CCCCCCCCCCCCNCCC(=O)O", "cid": 15099, "name": "Compound_15099", "mw": 257.42 }, { "smiles": "CC1=C(N=C(C=C1)C)C", "cid": 15100, "name": "Compound_15100", "mw": 121.18 }, { "smiles": "CC1=C2C(=CC=C1)C=CC(=N2)C", "cid": 15101, "name": "Compound_15101", "mw": 157.22 }, { "smiles": "CC1=CCN(CC1)CCN=C(N)N", "cid": 15102, "name": "Compound_15102", "mw": 182.27 }, { "smiles": "C[Se]CCC(C(=O)O)N", "cid": 15103, "name": "Compound_15103", "mw": 196.11 }, { "smiles": "C(C(C(=O)O)N)[Se][Se]CC(C(=O)O)N", "cid": 15104, "name": "Compound_15104", "mw": 334.09 }, { "smiles": "CC(=C)C(=O)OCCOC=C", "cid": 15105, "name": "Compound_15105", "mw": 156.18 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2NCCN.Cl.Cl", "cid": 15106, "name": "Compound_15106", "mw": 259.18 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2NCCN", "cid": 15107, "name": "Compound_15107", "mw": 186.26 }, { "smiles": "C1=CC(=CC=C1CC(C(=O)O)[NH3+])N(CCCl)CCCl.[Cl-]", "cid": 15108, "name": "Compound_15108", "mw": 341.67 }, { "smiles": "COC1=C(C(=CC=C1)OC)C(=O)O", "cid": 15109, "name": "Compound_15109", "mw": 182.17 }, { "smiles": "CC(=O)OC1=CC=CC=C1C(=O)OC(=O)C2=CC=CC=C2OC(=O)C", "cid": 15110, "name": "Compound_15110", "mw": 342.3 }, { "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)N)N", "cid": 15111, "name": "Compound_15111", "mw": 203.2 }, { "smiles": "CN(C)C#N", "cid": 15112, "name": "Compound_15112", "mw": 70.09 }, { "smiles": "C1COCCN1C(=O)C2=CC=CC=C2", "cid": 15114, "name": "Compound_15114", "mw": 191.23 }, { "smiles": "COC(=S)SSC(=S)OC", "cid": 15115, "name": "Compound_15115", "mw": 214.36 }, { "smiles": "CC(=O)C1=CSC=C1", "cid": 15116, "name": "Compound_15116", "mw": 126.18 }, { "smiles": "CC1COS(=O)O1", "cid": 15117, "name": "Compound_15117", "mw": 122.14 }, { "smiles": "C1CC2=C(C1)C=C(C=C2)O", "cid": 15118, "name": "Compound_15118", "mw": 134.18 }, { "smiles": "CCCOCC=C", "cid": 15119, "name": "Compound_15119", "mw": 100.16 }, { "smiles": "COC(=O)CCCCCCCCCCCC(=O)OC", "cid": 15120, "name": "Compound_15120", "mw": 272.38 }, { "smiles": "CC12CCC3C(C1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OC", "cid": 15121, "name": "Compound_15121", "mw": 302.41 }, { "smiles": "C(C=CCCl)Cl", "cid": 15122, "name": "Compound_15122", "mw": 125.0 }, { "smiles": "C=CCN=C=O", "cid": 15123, "name": "Compound_15123", "mw": 83.09 }, { "smiles": "CN(C)CCC1=CNC2=C1C=CC(=C2)O", "cid": 15124, "name": "Compound_15124", "mw": 204.27 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O)N.[Mg+2]", "cid": 15126, "name": "Compound_15126", "mw": 529.47 }, { "smiles": "CCN(CC1=CC=C(C=C1)CN(CC)C(=O)C(Cl)Cl)C(=O)C(Cl)Cl", "cid": 15128, "name": "Compound_15128", "mw": 414.16 }, { "smiles": "CCC(C(CC(C)NC)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C", "cid": 15129, "name": "Compound_15129", "mw": 339.48 }, { "smiles": "CC[C@@H](C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C", "cid": 15130, "name": "Compound_15130", "mw": 353.51 }, { "smiles": "C1=CC(=CC=C1C(C(COC(=O)N)(Cl)Cl)O)Cl", "cid": 15131, "name": "Compound_15131", "mw": 298.55 }, { "smiles": "CC1=C2C(=CC=C1)SC(=N2)N", "cid": 15132, "name": "Compound_15132", "mw": 164.23 }, { "smiles": "C1=CC(=CC(=C1)CN)CN", "cid": 15133, "name": "Compound_15133", "mw": 136.2 }, { "smiles": "C(CCCCNC(=O)C(Cl)Cl)CCCNC(=O)C(Cl)Cl", "cid": 15134, "name": "Compound_15134", "mw": 366.12 }, { "smiles": "C=CC[NH+]1CCC2=C3[C@@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O.[Cl-]", "cid": 15135, "name": "Compound_15135", "mw": 329.83 }, { "smiles": "C=CCN1CCC2=C3[C@@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O", "cid": 15136, "name": "Compound_15136", "mw": 293.37 }, { "smiles": "CCOC(=O)NNC(C)C1=CC=C(C=C1)F", "cid": 15137, "name": "Compound_15137", "mw": 226.25 }, { "smiles": "C1=CC=C(C=C1)CNC(=O)CCNNC(=O)C2=CC=C(C=C2)F", "cid": 15138, "name": "Compound_15138", "mw": 315.35 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F", "cid": 15139, "name": "Compound_15139", "mw": 356.44 }, { "smiles": "C1=CC(=CC=C1N=C(N)NC#N)Cl", "cid": 15140, "name": "Compound_15140", "mw": 194.62 }, { "smiles": "CCC(C)C1=C(C=C(C=C1)C)C", "cid": 15141, "name": "Compound_15141", "mw": 162.28 }, { "smiles": "CN1C2=CC=CC=C2C3=CC=CC=C31", "cid": 15142, "name": "Compound_15142", "mw": 181.24 }, { "smiles": "C=CN1C2=CC=CC=C2C3=CC=CC=C31", "cid": 15143, "name": "Compound_15143", "mw": 193.25 }, { "smiles": "C1CCNC(C1)CCO", "cid": 15144, "name": "Compound_15144", "mw": 129.2 }, { "smiles": "CC1=CCCO1", "cid": 15145, "name": "Compound_15145", "mw": 84.12 }, { "smiles": "CC(CC(=O)OC)O", "cid": 15146, "name": "Compound_15146", "mw": 118.13 }, { "smiles": "C1=CC(=C(C(=C1)F)F)F", "cid": 15147, "name": "Compound_15147", "mw": 132.08 }, { "smiles": "CCOP(=O)(OCC)ON1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O", "cid": 15148, "name": "Compound_15148", "mw": 349.28 }, { "smiles": "CC12CC[C@H]3C([C@@H]1CC[C@@H]2OC(=O)C45CC6CC(C4)CC(C6)C5)CCC7=CC(=O)CCC37", "cid": 15149, "name": "Compound_15149", "mw": 436.64 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=NC4=C1C=C5C=CC6=C7C5=C4C=CC7=CC=C6", "cid": 15151, "name": "Compound_15151", "mw": 367.45 }, { "smiles": "C1=CC(=CC=C1NC(=O)CF)N(CCCl)CCCl", "cid": 15152, "name": "Compound_15152", "mw": 293.17 }, { "smiles": "C1=CC=C(C=C1)NNC(=O)C2=CC=C(C=C2)F", "cid": 15154, "name": "Compound_15154", "mw": 230.24 }, { "smiles": "C1CC2(C1)CC(=O)NC2=O", "cid": 15155, "name": "Compound_15155", "mw": 139.15 }, { "smiles": "CCOP(=S)(CC)Cl", "cid": 15156, "name": "Compound_15156", "mw": 172.62 }, { "smiles": "CCP(Cl)Cl", "cid": 15157, "name": "Compound_15157", "mw": 130.94 }, { "smiles": "CCOP(=O)(Cl)Cl", "cid": 15158, "name": "Compound_15158", "mw": 162.94 }, { "smiles": "C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=CC=CC=C42)C5=CC=CC=C5", "cid": 15159, "name": "Compound_15159", "mw": 330.43 }, { "smiles": "C1=CC=C(C=C1)C(=O)NCC(=O)NO", "cid": 15160, "name": "Compound_15160", "mw": 194.19 }, { "smiles": "CCC1=C(NC(=C1C)C(=O)C)C", "cid": 15162, "name": "Compound_15162", "mw": 165.24 }, { "smiles": "CC1=CNC(=C1C(=O)C)C", "cid": 15163, "name": "Compound_15163", "mw": 137.18 }, { "smiles": "C1CCCCCC=CCCCC1", "cid": 15164, "name": "Compound_15164", "mw": 166.31 }, { "smiles": "CC(C12CC3CC(C1)CC(C3)C2)N.Cl", "cid": 15165, "name": "Compound_15165", "mw": 215.77 }, { "smiles": "C1CCCCC(CCCC1)O", "cid": 15166, "name": "Compound_15166", "mw": 156.27 }, { "smiles": "CC1CCCCCCC1", "cid": 15167, "name": "Compound_15167", "mw": 126.24 }, { "smiles": "CC(=O)O[C@H]1C=C[C@H]2C3CC4=C5[C@]2(C1OC5=C(C=C4)OC(=O)C)CC[NH+]3C.[Cl-]", "cid": 15168, "name": "Compound_15168", "mw": 405.88 }, { "smiles": "CC(=O)O[C@H]1C=C[C@H]2C3CC4=C5[C@]2(C1OC5=C(C=C4)OC(=O)C)CCN3C", "cid": 15169, "name": "Compound_15169", "mw": 369.42 }, { "smiles": "CC(=O)N(C1=CC=C(C=C1)Cl)O", "cid": 15171, "name": "Compound_15171", "mw": 185.61 }, { "smiles": "CC(C=CC1=CC=CC=C1)O", "cid": 15172, "name": "Compound_15172", "mw": 148.2 }, { "smiles": "COC1=CC=CC=C1C=CC=O", "cid": 15173, "name": "Compound_15173", "mw": 162.19 }, { "smiles": "CC(CCN1CCCCC1)(C2=CC=CC3=CC=CC=C32)C(=O)N", "cid": 15174, "name": "Compound_15174", "mw": 310.44 }, { "smiles": "CC(CCN1CCOCC1)(C2=CC=CC3=CC=CC=C32)C(=O)N", "cid": 15175, "name": "Compound_15175", "mw": 312.41 }, { "smiles": "CCC(C)[NH2+]CC(C1=CC2=C(CCCC2)C=C1)O.[Cl-]", "cid": 15176, "name": "Compound_15176", "mw": 283.84 }, { "smiles": "CCC(C)NCC(C1=CC2=C(CCCC2)C=C1)O", "cid": 15177, "name": "Compound_15177", "mw": 247.38 }, { "smiles": "CN(CC#C)C1CCC2=CC=CC=C12.Cl", "cid": 15178, "name": "Compound_15178", "mw": 221.73 }, { "smiles": "CN(CC#C)C1CCC2=CC=CC=C12", "cid": 15179, "name": "Compound_15179", "mw": 185.27 }, { "smiles": "CC(=O)SC1=CC=C(C=C1)N(CCCl)CCCl", "cid": 15180, "name": "Compound_15180", "mw": 292.23 }, { "smiles": "CCCC1(CC[NH+](C1)CCOCCO)C2=CC(=CC=C2)OC.[Cl-]", "cid": 15181, "name": "Compound_15181", "mw": 343.89 }, { "smiles": "CCCC1(CCN(C1)CCOCCO)C2=CC(=CC=C2)OC", "cid": 15182, "name": "Compound_15182", "mw": 307.43 }, { "smiles": "CCNNC(=O)C1C(C(C2=CC3=C(C=C2C1C4=CC(=C(C(=C4)OC)OC)OC)OCO3)O)CO", "cid": 15184, "name": "Compound_15184", "mw": 474.51 }, { "smiles": "CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)OC(=O)C)C", "cid": 15185, "name": "Compound_15185", "mw": 323.39 }, { "smiles": "CC(=O)OC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C4=CC=CC=C4", "cid": 15186, "name": "Compound_15186", "mw": 386.4 }, { "smiles": "CC(=O)OC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 15187, "name": "Compound_15187", "mw": 356.38 }, { "smiles": "CC(=O)OC1=CC=C(C=C1)C2=C(C(=O)OC3=CC=CC=C32)C4=CC=C(C=C4)OC", "cid": 15189, "name": "Compound_15189", "mw": 386.4 }, { "smiles": "CCCC(=O)C1=C(C(=C(C=C1O)OC)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)C)OC)O", "cid": 15190, "name": "Compound_15190", "mw": 446.5 }, { "smiles": "CCC(C)C(CCN(C)C)(C#N)C1=CC=CC2=CC=CC=C21", "cid": 15191, "name": "Compound_15191", "mw": 294.44 }, { "smiles": "CCCCCCCCCCCCS(=O)(=O)O", "cid": 15192, "name": "Compound_15192", "mw": 250.4 }, { "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C=CC=C3F", "cid": 15193, "name": "Compound_15193", "mw": 198.2 }, { "smiles": "C(C(=O)F)F", "cid": 15194, "name": "Compound_15194", "mw": 80.03 }, { "smiles": "CC(=O)OC=CC=C", "cid": 15195, "name": "Compound_15195", "mw": 112.13 }, { "smiles": "CC=CC=CCOC(=O)C", "cid": 15196, "name": "Compound_15196", "mw": 140.18 }, { "smiles": "COC1=CC=C(C=C1)N=O", "cid": 15197, "name": "Compound_15197", "mw": 137.14 }, { "smiles": "C[N+](C)(C)CC=C.[Cl-]", "cid": 15198, "name": "Compound_15198", "mw": 135.64 }, { "smiles": "CC1CCC1=O", "cid": 15199, "name": "Compound_15199", "mw": 84.12 }, { "smiles": "C(C(CO)O)C(CO)(C(=O)O)O", "cid": 15200, "name": "Compound_15200", "mw": 180.16 }, { "smiles": "CCNCC.CCN(CC)C(=S)S", "cid": 15201, "name": "Compound_15201", "mw": 222.42 }, { "smiles": "C1CCC(C1)C2=CC=C(C=C2)O", "cid": 15202, "name": "Compound_15202", "mw": 162.23 }, { "smiles": "CC(CCC1=CC=CC=C1)C2=CC=CC=C2", "cid": 15203, "name": "Compound_15203", "mw": 210.32 }, { "smiles": "COC1=CC=CC(=C1OC)C(=O)O", "cid": 15204, "name": "Compound_15204", "mw": 182.17 }, { "smiles": "CCN(CC)C(=O)CCC(=O)O", "cid": 15205, "name": "Compound_15205", "mw": 173.21 }, { "smiles": "C(C(CBr)(CBr)CBr)O", "cid": 15206, "name": "Compound_15206", "mw": 324.84 }, { "smiles": "CC(=O)OC1=CC=CC(=C1)[N+](=O)[O-]", "cid": 15207, "name": "Compound_15207", "mw": 181.15 }, { "smiles": "C=CCOCC(F)(F)F", "cid": 15208, "name": "Compound_15208", "mw": 140.1 }, { "smiles": "C[C@]12CCC(=O)C=C1[C@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F", "cid": 15209, "name": "Compound_15209", "mw": 436.52 }, { "smiles": "C1=CC=C(C=C1)SC2=CC=CC=C2C(=O)O", "cid": 15210, "name": "Compound_15210", "mw": 230.29 }, { "smiles": "C1=CC=C(C=C1)SC2=CC=CC=C2CC(=O)O", "cid": 15211, "name": "Compound_15211", "mw": 244.31 }, { "smiles": "CN(C)CCOC1CC2=CC=CC=C2SC3=CC=CC=C13", "cid": 15212, "name": "Compound_15212", "mw": 299.44 }, { "smiles": "CCCC[Sn](C)(C)CCCC", "cid": 15213, "name": "Compound_15213", "mw": 263.01 }, { "smiles": "CCCC[Sn](C)(CCCC)CCCC", "cid": 15214, "name": "Compound_15214", "mw": 305.09 }, { "smiles": "CC(C)COC(=O)C1=CC(=CC=C1)C(=O)OCC(C)C", "cid": 15215, "name": "Compound_15215", "mw": 278.35 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 15216, "name": "Compound_15216", "mw": 244.21 }, { "smiles": "C1=CC=C(C=C1)C(=O)N(C2=CC=C(C=C2)Cl)O", "cid": 15217, "name": "Compound_15217", "mw": 247.68 }, { "smiles": "CCCCCCCCCCCCCCCCCCC[CH2-].CCCCCCCCCCCCCCCCCCC[CH2-].CCCCCCCCCCCCCCCCCCC[CH2-].[Al+3]", "cid": 15218, "name": "Compound_15218", "mw": 871.63 }, { "smiles": "CCCCCCCCCCCCC[CH2-].CCCCCCCCCCCCC[CH2-].CCCCCCCCCCCCC[CH2-].[Al+3]", "cid": 15219, "name": "Compound_15219", "mw": 619.14 }, { "smiles": "CCCCCCCCCCC[CH2-].CCCCCCCCCCC[CH2-].CCCCCCCCCCC[CH2-].[Al+3]", "cid": 15220, "name": "Compound_15220", "mw": 534.98 }, { "smiles": "C(C(C(CBr)Br)Br)Br", "cid": 15221, "name": "Compound_15221", "mw": 373.71 }, { "smiles": "CCCC(=O)OC1CCC(CC1)N2CCCCC2", "cid": 15222, "name": "Compound_15222", "mw": 253.39 }, { "smiles": "CC(C)C(=O)OC1CCC(CC1)N2CCCCC2", "cid": 15223, "name": "Compound_15223", "mw": 253.39 }, { "smiles": "CC(C)C(=O)OC1CCC(CC1)[NH+]2CCCCC2.[Cl-]", "cid": 15224, "name": "Compound_15224", "mw": 289.85 }, { "smiles": "CC(C)CC(=O)OC1CCC(CC1)N2CCCCC2", "cid": 15225, "name": "Compound_15225", "mw": 267.41 }, { "smiles": "CC(C)CC(=O)OC1CCC(CC1)[NH+]2CCCCC2.[Cl-]", "cid": 15226, "name": "Compound_15226", "mw": 303.87 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCC(CC2)N3CCCCC3", "cid": 15227, "name": "Compound_15227", "mw": 377.48 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCC(CC2)[NH+]3CCCCC3.[Cl-]", "cid": 15228, "name": "Compound_15228", "mw": 413.94 }, { "smiles": "CCCCCCCCCC(=O)CC", "cid": 15229, "name": "Compound_15229", "mw": 184.32 }, { "smiles": "C(CCN=C=S)CCF", "cid": 15230, "name": "Compound_15230", "mw": 147.22 }, { "smiles": "C(CCl)OC(=O)CF", "cid": 15231, "name": "Compound_15231", "mw": 140.54 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2", "cid": 15232, "name": "Compound_15232", "mw": 909.14 }, { "smiles": "CCCCOC(=O)NC1=CC=CC=C1", "cid": 15233, "name": "Compound_15233", "mw": 193.25 }, { "smiles": "CC(C)(C)C(=O)OC(=O)C(C)(C)C", "cid": 15234, "name": "Compound_15234", "mw": 186.25 }, { "smiles": "CC(C)C(C(=O)C)C(=O)C", "cid": 15235, "name": "Compound_15235", "mw": 142.2 }, { "smiles": "CC1=C2CSC3=CC=CC=C3C2=NC4=CC=CC=C14", "cid": 15236, "name": "Compound_15236", "mw": 263.37 }, { "smiles": "C1=CC(=CC(=C1)F)CN(CCCl)CCCl", "cid": 15238, "name": "Compound_15238", "mw": 250.14 }, { "smiles": "C1=CC=C(C(=C1)CN(CCCl)CCCl)F", "cid": 15239, "name": "Compound_15239", "mw": 250.14 }, { "smiles": "C1=CC(=CC=C1CN(CCCl)CCCl)F", "cid": 15240, "name": "Compound_15240", "mw": 250.14 }, { "smiles": "C1=CC(=CC=C1N=C=S)F", "cid": 15241, "name": "Compound_15241", "mw": 153.18 }, { "smiles": "CC1(O[C@@H]2CC3C4C[C@@H](C5=CC(=O)C=CC5([C@]4(C(CC3([C@@]2(O1)C(=O)CF)C)O)F)C)F)C", "cid": 15242, "name": "Compound_15242", "mw": 454.49 }, { "smiles": "C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "cid": 15243, "name": "Compound_15243", "mw": 346.07 }, { "smiles": "C(C(=O)O)C(C(F)(F)F)(C(F)(F)F)O", "cid": 15244, "name": "Compound_15244", "mw": 226.07 }, { "smiles": "C(CCCCl)CCF", "cid": 15245, "name": "Compound_15245", "mw": 138.61 }, { "smiles": "CC(C)SC", "cid": 15246, "name": "Compound_15246", "mw": 90.19 }, { "smiles": "CC1CCC(S1)C", "cid": 15247, "name": "Compound_15247", "mw": 116.23 }, { "smiles": "COCCCCNCC(C1COC2=CC=CC=C2O1)O", "cid": 15248, "name": "Compound_15248", "mw": 281.35 }, { "smiles": "C1CN1CC(=O)NCCCCCCCCNC(=O)CN2CC2", "cid": 15249, "name": "Compound_15249", "mw": 310.44 }, { "smiles": "CC(C)CC1=CC=C(C=C1)CC(=O)O", "cid": 15250, "name": "Compound_15250", "mw": 192.26 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Mg+2]", "cid": 15251, "name": "Compound_15251", "mw": 587.23 }, { "smiles": "CCCCN(CCCN)CCCN", "cid": 15252, "name": "Compound_15252", "mw": 187.33 }, { "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)OCCO)I", "cid": 15253, "name": "Compound_15253", "mw": 672.0 }, { "smiles": "CC1=C2C(=CC=C1)CC3=CC=CC=C32", "cid": 15256, "name": "Compound_15256", "mw": 180.25 }, { "smiles": "CC1=CC(=NC=N1)C", "cid": 15257, "name": "Compound_15257", "mw": 108.14 }, { "smiles": "C([Si](Cl)(Cl)Cl)Cl", "cid": 15258, "name": "Compound_15258", "mw": 183.93 }, { "smiles": "CCCCC(C)(C#CCCO)O", "cid": 15259, "name": "Compound_15259", "mw": 170.25 }, { "smiles": "CCCCC(CC)COCCO", "cid": 15260, "name": "Compound_15260", "mw": 174.28 }, { "smiles": "CCCC(C)(C#CCCO)O", "cid": 15261, "name": "Compound_15261", "mw": 156.22 }, { "smiles": "CC1CCCC2=CC=CC=C12", "cid": 15262, "name": "Compound_15262", "mw": 146.23 }, { "smiles": "CC=CCC1=CC=CC=C1", "cid": 15263, "name": "Compound_15263", "mw": 132.21 }, { "smiles": "CCCCCCCCCCCCCCCCC(C)C", "cid": 15264, "name": "Compound_15264", "mw": 268.53 }, { "smiles": "CCCCCCCCCCCCCCCC(C)C", "cid": 15265, "name": "Compound_15265", "mw": 254.5 }, { "smiles": "CCCCCCCCCCCCCCC(C)C", "cid": 15266, "name": "Compound_15266", "mw": 240.47 }, { "smiles": "CCCCCCCCCCCCCC(C)C", "cid": 15267, "name": "Compound_15267", "mw": 226.45 }, { "smiles": "CCCCCCCCCCCCC(C)C", "cid": 15268, "name": "Compound_15268", "mw": 212.42 }, { "smiles": "CCCCCCCCCCCC(C)C", "cid": 15269, "name": "Compound_15269", "mw": 198.39 }, { "smiles": "CCCCCCCCCCC(C)C", "cid": 15270, "name": "Compound_15270", "mw": 184.37 }, { "smiles": "CCC(C)CCC(=O)O", "cid": 15271, "name": "Compound_15271", "mw": 130.19 }, { "smiles": "C(=C(Cl)Cl)C(=O)O", "cid": 15272, "name": "Compound_15272", "mw": 140.95 }, { "smiles": "C(CCCCCl)CCCC(Cl)(Cl)Cl", "cid": 15273, "name": "Compound_15273", "mw": 266.04 }, { "smiles": "C1CCC(C(C1)O)Cl", "cid": 15274, "name": "Compound_15274", "mw": 134.61 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(=O)O", "cid": 15276, "name": "Compound_15276", "mw": 226.24 }, { "smiles": "COC1=CC=C(C=C1)N=[N+](C2=CC=C(C=C2)OC)[O-]", "cid": 15277, "name": "Compound_15277", "mw": 258.28 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)O)C", "cid": 15278, "name": "Compound_15278", "mw": 164.2 }, { "smiles": "CC1CC2=C(O1)C(=CC=C2)OC(=O)NC", "cid": 15279, "name": "Compound_15279", "mw": 207.23 }, { "smiles": "CCCN(C(=O)C)C(=O)C", "cid": 15280, "name": "Compound_15280", "mw": 143.19 }, { "smiles": "CCC(C)(C1=CC=CC=C1)O", "cid": 15283, "name": "Compound_15283", "mw": 150.22 }, { "smiles": "CC(=C)C(=O)OCC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(COC(=O)C(=C)C)O)O", "cid": 15284, "name": "Compound_15284", "mw": 512.6 }, { "smiles": "COC1=CC(=C(C=C1)O)[N+](=O)[O-]", "cid": 15285, "name": "Compound_15285", "mw": 169.14 }, { "smiles": "CCCOCC(C)O", "cid": 15286, "name": "Compound_15286", "mw": 118.18 }, { "smiles": "CCOCC(C)O", "cid": 15287, "name": "Compound_15287", "mw": 104.15 }, { "smiles": "CCC(C)(CC=C)O", "cid": 15288, "name": "Compound_15288", "mw": 114.19 }, { "smiles": "CC=CC(C)O", "cid": 15289, "name": "Compound_15289", "mw": 86.13 }, { "smiles": "C1CCC(CC1)S", "cid": 15290, "name": "Compound_15290", "mw": 116.23 }, { "smiles": "CCOC(=O)C1=CC=NC=C1", "cid": 15291, "name": "Compound_15291", "mw": 151.16 }, { "smiles": "CC1=CC(=CC(=C1O)Cl)Cl", "cid": 15292, "name": "Compound_15292", "mw": 177.03 }, { "smiles": "C1CCC(CC1)C(CO)CO", "cid": 15293, "name": "Compound_15293", "mw": 158.24 }, { "smiles": "COC(=O)C1=CC=C(C=C1)C=O", "cid": 15294, "name": "Compound_15294", "mw": 164.16 }, { "smiles": "C1=CC=C(C=C1)P(=O)(O)O", "cid": 15295, "name": "Compound_15295", "mw": 158.09 }, { "smiles": "C1=CC=C(C=C1)CC2C3=CC=CC=C3C4=CC=CC=C24", "cid": 15296, "name": "Compound_15296", "mw": 256.35 }, { "smiles": "CCC(C)(CCC(C)C)O", "cid": 15297, "name": "Compound_15297", "mw": 144.26 }, { "smiles": "C(C(=C(CCl)Cl)Cl)Cl", "cid": 15298, "name": "Compound_15298", "mw": 193.89 }, { "smiles": "C(C(C(CCl)(Cl)Cl)(Cl)Cl)Cl", "cid": 15299, "name": "Compound_15299", "mw": 264.79 }, { "smiles": "C=C(C(=CCl)Cl)Cl", "cid": 15300, "name": "Compound_15300", "mw": 157.43 }, { "smiles": "CC=CC=C", "cid": 15301, "name": "Compound_15301", "mw": 68.12 }, { "smiles": "CCC(=O)COC(=O)C", "cid": 15302, "name": "Compound_15302", "mw": 130.14 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NN", "cid": 15303, "name": "Compound_15303", "mw": 186.24 }, { "smiles": "CC1=CC2=C(C=C1)C=CC3=C2C=C(C=C3)C", "cid": 15304, "name": "Compound_15304", "mw": 206.29 }, { "smiles": "CC1=CC2=C(C=C1)C3=C(C=C2)C=C(C=C3)C", "cid": 15305, "name": "Compound_15305", "mw": 206.29 }, { "smiles": "CCC=CCO", "cid": 15306, "name": "Compound_15306", "mw": 86.13 }, { "smiles": "CCCCC=CCC(=O)O", "cid": 15307, "name": "Compound_15307", "mw": 142.2 }, { "smiles": "C=CCCCC(=O)O", "cid": 15308, "name": "Compound_15308", "mw": 114.14 }, { "smiles": "CC[Si](CC)(CC)CCCNCC1=CC=CO1", "cid": 15309, "name": "Compound_15309", "mw": 253.46 }, { "smiles": "CC(C)C(C(=O)O)F", "cid": 15310, "name": "Compound_15310", "mw": 120.12 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)F", "cid": 15311, "name": "Compound_15311", "mw": 271.34 }, { "smiles": "C1=CC(=C(C=C1F)C(=O)O)C(=O)O", "cid": 15312, "name": "Compound_15312", "mw": 184.12 }, { "smiles": "CCC1=CC=C(C=C1)Br", "cid": 15313, "name": "Compound_15313", "mw": 185.06 }, { "smiles": "C1=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O", "cid": 15314, "name": "Compound_15314", "mw": 298.16 }, { "smiles": "C1C(C2=CC=CC=C2CC3=CC=CC=C31)[NH3+].[Cl-]", "cid": 15315, "name": "Compound_15315", "mw": 245.75 }, { "smiles": "C1C(C2=CC=CC=C2CC3=CC=CC=C31)N", "cid": 15316, "name": "Compound_15316", "mw": 209.29 }, { "smiles": "CC1=CC=CC=C1CC=C", "cid": 15317, "name": "Compound_15317", "mw": 132.21 }, { "smiles": "C([N+](=O)[O-])([N+](=O)[O-])(Cl)Cl", "cid": 15318, "name": "Compound_15318", "mw": 174.93 }, { "smiles": "C1CCC(CC1)(C2=CC=CC=C2)O", "cid": 15319, "name": "Compound_15319", "mw": 176.26 }, { "smiles": "C1CCC(=NNC(=O)N)CC1", "cid": 15320, "name": "Compound_15320", "mw": 155.2 }, { "smiles": "C1=CC(=CC=C1C#N)C2=CC=C(C=C2)C#N", "cid": 15321, "name": "Compound_15321", "mw": 204.23 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)I", "cid": 15322, "name": "Compound_15322", "mw": 280.11 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C", "cid": 15323, "name": "Compound_15323", "mw": 282.35 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2]", "cid": 15324, "name": "Compound_15324", "mw": 607.03 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC#N", "cid": 15325, "name": "Compound_15325", "mw": 225.18 }, { "smiles": "C1=CN=CC=C1C(=NO)N", "cid": 15326, "name": "Compound_15326", "mw": 137.14 }, { "smiles": "CCCCC1=CC=CC(=C1)C", "cid": 15327, "name": "Compound_15327", "mw": 148.25 }, { "smiles": "CCCCC1=CC=C(C=C1)C", "cid": 15328, "name": "Compound_15328", "mw": 148.25 }, { "smiles": "CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C.Cl", "cid": 15329, "name": "Compound_15329", "mw": 375.94 }, { "smiles": "CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C", "cid": 15330, "name": "Compound_15330", "mw": 339.48 }, { "smiles": "CN(C)NC(=O)CCC(=O)O", "cid": 15331, "name": "Compound_15331", "mw": 160.17 }, { "smiles": "C[C@@H]1CC2C3CCC4=CC(=O)C=CC4([C@]3([C@H](CC2(C1C(=O)COC(=O)C)C)O)F)C", "cid": 15332, "name": "Compound_15332", "mw": 418.51 }, { "smiles": "C[C@@H]1C[C@H]2C3C[C@@H](C4=CC(=O)C=CC4(C3[C@H](CC2([C@]1(C(=O)COC(=O)C)O)C)O)C)F", "cid": 15333, "name": "Compound_15333", "mw": 434.5 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)F)N(CC)CC", "cid": 15334, "name": "Compound_15334", "mw": 241.31 }, { "smiles": "C(C(F)(F)F)(C(F)(F)Cl)(Cl)Cl", "cid": 15335, "name": "Compound_15335", "mw": 237.38 }, { "smiles": "CCCCCC1OCC(O1)C", "cid": 15336, "name": "Compound_15336", "mw": 158.24 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].[Hg+2]", "cid": 15337, "name": "Compound_15337", "mw": 318.68 }, { "smiles": "C(C(=C(Cl)Cl)Cl)(Cl)Cl", "cid": 15338, "name": "Compound_15338", "mw": 214.31 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC", "cid": 15339, "name": "Compound_15339", "mw": 371.82 }, { "smiles": "C1=CC(=CC=C1N=NC2=CC=C(C=C2)Cl)Cl", "cid": 15340, "name": "Compound_15340", "mw": 251.12 }, { "smiles": "CCCCCCCCCCCCCCCC[NH3+].[Cl-]", "cid": 15341, "name": "Compound_15341", "mw": 277.92 }, { "smiles": "CCC=CC(C)C=C", "cid": 15342, "name": "Compound_15342", "mw": 110.2 }, { "smiles": "CN(C1=CC=CC=C1)C(=O)C[NH+](CCCl)CCCl.[Cl-]", "cid": 15343, "name": "Compound_15343", "mw": 325.67 }, { "smiles": "CN(C1=CC=CC=C1)C(=O)CN(CCCl)CCCl", "cid": 15344, "name": "Compound_15344", "mw": 289.21 }, { "smiles": "C1COCC[NH+]1CCCN(CC2=CC=CC=C2)C(=O)C3=CC=CC=C3.[Cl-]", "cid": 15345, "name": "Compound_15345", "mw": 374.91 }, { "smiles": "C1COCCN1CCCN(CC2=CC=CC=C2)C(=O)C3=CC=CC=C3", "cid": 15346, "name": "Compound_15346", "mw": 338.45 }, { "smiles": "CC1=C(N=CC=C1)N", "cid": 15347, "name": "Compound_15347", "mw": 108.14 }, { "smiles": "CC1=CN=C(C=C1)N", "cid": 15348, "name": "Compound_15348", "mw": 108.14 }, { "smiles": "CCOC(=O)C(=O)C1=CC=CC=C1", "cid": 15349, "name": "Compound_15349", "mw": 178.19 }, { "smiles": "CC(CC(=O)OC)C(=O)OC", "cid": 15350, "name": "Compound_15350", "mw": 160.17 }, { "smiles": "C1=CC=C(C=C1)[C@H]2[C@H](N2)C3=CC=CC=C3", "cid": 15351, "name": "Compound_15351", "mw": 195.26 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)N", "cid": 15352, "name": "Compound_15352", "mw": 217.27 }, { "smiles": "C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O", "cid": 15353, "name": "Compound_15353", "mw": 271.14 }, { "smiles": "C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Br)C3=CC=CC=C3", "cid": 15354, "name": "Compound_15354", "mw": 335.24 }, { "smiles": "CN(C)P(N(C)C)N(C)C", "cid": 15355, "name": "Compound_15355", "mw": 163.2 }, { "smiles": "CN=C(N)NC#N", "cid": 15356, "name": "Compound_15356", "mw": 98.11 }, { "smiles": "CCOC(=O)C(=O)OOCC", "cid": 15357, "name": "Compound_15357", "mw": 162.14 }, { "smiles": "CC(=O)CN(C1CCNCC1)C2=CC=CC=C2", "cid": 15358, "name": "Compound_15358", "mw": 232.33 }, { "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)C", "cid": 15359, "name": "Compound_15359", "mw": 211.27 }, { "smiles": "CCC=C(C)CO", "cid": 15360, "name": "Compound_15360", "mw": 100.16 }, { "smiles": "CC1=CC(=CC(=C1)Br)Br", "cid": 15361, "name": "Compound_15361", "mw": 249.93 }, { "smiles": "CN1CCC2=CC=CC=C2C1", "cid": 15362, "name": "Compound_15362", "mw": 147.22 }, { "smiles": "C1=CC=C(C=C1)C2=NN=C(O2)N", "cid": 15363, "name": "Compound_15363", "mw": 161.16 }, { "smiles": "CCCCCCCCCCCCCCCCCC[NH+](C)C.[Cl-]", "cid": 15364, "name": "Compound_15364", "mw": 334.03 }, { "smiles": "CCCCCCCCCCCCCCCCCCN(C)C", "cid": 15365, "name": "Compound_15365", "mw": 297.57 }, { "smiles": "C1=CC=C2C(=C1)C=CC=[N+]2[O-]", "cid": 15366, "name": "Compound_15366", "mw": 145.16 }, { "smiles": "C1CCSCC1", "cid": 15367, "name": "Compound_15367", "mw": 102.2 }, { "smiles": "C[NH+](C)CCCC1C2=CC=CC=C2C=CC3=CC=CC=C13.[Cl-]", "cid": 15370, "name": "Compound_15370", "mw": 313.87 }, { "smiles": "C1=CC(=CC=C1C=CC(=O)O)Cl", "cid": 15371, "name": "Compound_15371", "mw": 182.61 }, { "smiles": "C1=CC=C2C(=C1)NS(=O)(=O)N2", "cid": 15372, "name": "Compound_15372", "mw": 170.19 }, { "smiles": "CC(F)Cl", "cid": 15373, "name": "Compound_15373", "mw": 82.5 }, { "smiles": "CCNNCC", "cid": 15374, "name": "Compound_15374", "mw": 88.15 }, { "smiles": "COCCOC(=O)N", "cid": 15375, "name": "Compound_15375", "mw": 119.12 }, { "smiles": "CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O", "cid": 15376, "name": "Compound_15376", "mw": 354.45 }, { "smiles": "COCCOCC[NH2+]CC1COC2=CC=CC=C2O1.[Cl-]", "cid": 15377, "name": "Compound_15377", "mw": 303.79 }, { "smiles": "COCCOCCNCC1COC2=CC=CC=C2O1", "cid": 15378, "name": "Compound_15378", "mw": 267.32 }, { "smiles": "CC1CCC2CC(CCC2C1)C", "cid": 15379, "name": "Compound_15379", "mw": 166.31 }, { "smiles": "CSCSC", "cid": 15380, "name": "Compound_15380", "mw": 108.23 }, { "smiles": "C1CN2CCC1C(C2)O", "cid": 15381, "name": "Compound_15381", "mw": 127.19 }, { "smiles": "CCOC(=O)C(C)(C)C(=O)OCC", "cid": 15382, "name": "Compound_15382", "mw": 188.22 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)O.[Br-]", "cid": 15383, "name": "Compound_15383", "mw": 232.12 }, { "smiles": "C(CCl)S(=O)(=O)Cl", "cid": 15385, "name": "Compound_15385", "mw": 163.02 }, { "smiles": "CC1CC[NH+](CC1)CCCC(=O)C2=CC=C(C=C2)F.[Cl-]", "cid": 15386, "name": "Compound_15386", "mw": 299.82 }, { "smiles": "CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F", "cid": 15387, "name": "Compound_15387", "mw": 263.36 }, { "smiles": "C(=C(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F", "cid": 15388, "name": "Compound_15388", "mw": 266.03 }, { "smiles": "CCCCOP(=O)(O)O", "cid": 15389, "name": "Compound_15389", "mw": 154.1 }, { "smiles": "C=CCOP(=O)(OCC=C)OCC=C", "cid": 15390, "name": "Compound_15390", "mw": 218.19 }, { "smiles": "CC(C)OP(=O)(O)O", "cid": 15391, "name": "Compound_15391", "mw": 140.07 }, { "smiles": "CC1(CNC1=O)C2=CC=CC=C2", "cid": 15392, "name": "Compound_15392", "mw": 161.2 }, { "smiles": "CN(C)C1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2", "cid": 15393, "name": "Compound_15393", "mw": 280.4 }, { "smiles": "CCC(=O)C=C", "cid": 15394, "name": "Compound_15394", "mw": 84.12 }, { "smiles": "CCCC(=O)C=C", "cid": 15395, "name": "Compound_15395", "mw": 98.14 }, { "smiles": "C1=C(C(=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-]", "cid": 15396, "name": "Compound_15396", "mw": 243.13 }, { "smiles": "CC1=CC(=CC(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])C", "cid": 15397, "name": "Compound_15397", "mw": 243.26 }, { "smiles": "C#CCN(CCO)CC1=C(C=C(C=C1)Cl)Cl", "cid": 15398, "name": "Compound_15398", "mw": 258.15 }, { "smiles": "CC1=CC=C(C=C1)N2C(=O)C=CC2=O", "cid": 15399, "name": "Compound_15399", "mw": 187.2 }, { "smiles": "C1=CC(=CC=C1N2C(=O)C=CC2=O)Cl", "cid": 15400, "name": "Compound_15400", "mw": 207.62 }, { "smiles": "C[NH+](C)C1CSSC1.C(=O)(C(=O)[O-])O", "cid": 15401, "name": "Compound_15401", "mw": 239.32 }, { "smiles": "CN(C)C1CSSC1", "cid": 15402, "name": "Compound_15402", "mw": 149.28 }, { "smiles": "CNC(=O)ON=C1SCCS1", "cid": 15403, "name": "Compound_15403", "mw": 192.26 }, { "smiles": "CCCCC(=C)CC", "cid": 15404, "name": "Compound_15404", "mw": 112.22 }, { "smiles": "C1CN2CCC1C(=O)N2", "cid": 15405, "name": "Compound_15405", "mw": 126.16 }, { "smiles": "CC1(C2CCC(C2)(C1O)C)C", "cid": 15406, "name": "Compound_15406", "mw": 154.25 }, { "smiles": "C(=O)([O-])[O-].[Sr+2]", "cid": 15407, "name": "Compound_15407", "mw": 147.63 }, { "smiles": "C[NH+](C)C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2.[Cl-]", "cid": 15408, "name": "Compound_15408", "mw": 275.78 }, { "smiles": "CN(C)C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2", "cid": 15409, "name": "Compound_15409", "mw": 239.32 }, { "smiles": "C(CS(=O)(=O)Cl)CCl", "cid": 15410, "name": "Compound_15410", "mw": 177.05 }, { "smiles": "C1CCS(=O)(=O)OC1", "cid": 15411, "name": "Compound_15411", "mw": 136.17 }, { "smiles": "CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC", "cid": 15412, "name": "Compound_15412", "mw": 408.77 }, { "smiles": "CC(C)(C)OC", "cid": 15413, "name": "Compound_15413", "mw": 88.15 }, { "smiles": "CCCCC1=CC=CC2=CC=CC=C21", "cid": 15414, "name": "Compound_15414", "mw": 184.28 }, { "smiles": "CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC", "cid": 15415, "name": "Compound_15415", "mw": 314.3 }, { "smiles": "CC(C)C(CBr)N(C)C(C)(C)C", "cid": 15416, "name": "Compound_15416", "mw": 236.2 }, { "smiles": "C1CCC(C1)C2CCCC2", "cid": 15417, "name": "Compound_15417", "mw": 138.25 }, { "smiles": "C(=C(C(=CCl)Cl)Cl)Cl", "cid": 15418, "name": "Compound_15418", "mw": 191.87 }, { "smiles": "CC(=CCNC1=NC=NC2=C1NC=N2)CO", "cid": 15419, "name": "Compound_15419", "mw": 219.25 }, { "smiles": "CCCCC1=CC=C(C=C1)O", "cid": 15420, "name": "Compound_15420", "mw": 150.22 }, { "smiles": "CC1(CCCC1)C", "cid": 15421, "name": "Compound_15421", "mw": 98.19 }, { "smiles": "CCCCCCCS", "cid": 15422, "name": "Compound_15422", "mw": 132.27 }, { "smiles": "CC1=CC=C(C=C1)OC2=NC(=NC(=N2)N)N", "cid": 15423, "name": "Compound_15423", "mw": 217.23 }, { "smiles": "CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C.Cl", "cid": 15424, "name": "Compound_15424", "mw": 375.94 }, { "smiles": "CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O", "cid": 15426, "name": "Compound_15426", "mw": 422.58 }, { "smiles": "CC1=NC2=CC=CC=C2C1(C)C", "cid": 15427, "name": "Compound_15427", "mw": 159.23 }, { "smiles": "CCC(=O)N1C2CCC1CN(C2)CC=CC3=CC=C(C=C3)Cl", "cid": 15430, "name": "Compound_15430", "mw": 318.85 }, { "smiles": "CCC1CCCC1", "cid": 15431, "name": "Compound_15431", "mw": 98.19 }, { "smiles": "CCN(CC)C(=O)N1CCN(CC1)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 15432, "name": "Compound_15432", "mw": 391.42 }, { "smiles": "CCCCCCCCCCCC[N+](C)(C)[O-]", "cid": 15433, "name": "Compound_15433", "mw": 229.41 }, { "smiles": "C1=CC(=CC=C1C[NH+](CCCl)CCCl)F.[Cl-]", "cid": 15434, "name": "Compound_15434", "mw": 286.6 }, { "smiles": "CC(=O)C1=CC2=CC=CC=C2O1", "cid": 15435, "name": "Compound_15435", "mw": 160.17 }, { "smiles": "CC(C)(C=NO)SC", "cid": 15436, "name": "Compound_15436", "mw": 133.22 }, { "smiles": "CC(C)(C=NOC(=O)NC)S(=O)C", "cid": 15437, "name": "Compound_15437", "mw": 206.27 }, { "smiles": "CC(C)(C=NOC(=O)NC)S(=O)(=O)C", "cid": 15438, "name": "Compound_15438", "mw": 222.27 }, { "smiles": "C=CCCCCCCC=C", "cid": 15439, "name": "Compound_15439", "mw": 138.25 }, { "smiles": "C1CCC(CC1)CCBr", "cid": 15440, "name": "Compound_15440", "mw": 191.11 }, { "smiles": "C(CCCCC=CC(=O)O)CCCCF", "cid": 15441, "name": "Compound_15441", "mw": 216.3 }, { "smiles": "C(C(F)(F)Cl)Cl", "cid": 15442, "name": "Compound_15442", "mw": 134.94 }, { "smiles": "C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3", "cid": 15443, "name": "Compound_15443", "mw": 327.4 }, { "smiles": "CC12CCC3C(C1CC[C@@H]2O)CC[C@@H]4C3(C[C@H](C(=O)C4)F)C", "cid": 15444, "name": "Compound_15444", "mw": 308.44 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)F)NC3=CC=CC=C3", "cid": 15445, "name": "Compound_15445", "mw": 281.29 }, { "smiles": "C1(=NC(=NC(=N1)F)F)N", "cid": 15446, "name": "Compound_15446", "mw": 132.07 }, { "smiles": "C=C(C(=C)Cl)Cl", "cid": 15447, "name": "Compound_15447", "mw": 122.98 }, { "smiles": "CCCCCCCCCC(C)O", "cid": 15448, "name": "Compound_15448", "mw": 172.31 }, { "smiles": "CCCCCCCCCCCC(C)O", "cid": 15449, "name": "Compound_15449", "mw": 200.37 }, { "smiles": "CC(C)CCCCCO", "cid": 15450, "name": "Compound_15450", "mw": 130.23 }, { "smiles": "CN(C)CC1=CNC2=C1C=CC=C2[N+](=O)[O-]", "cid": 15451, "name": "Compound_15451", "mw": 219.24 }, { "smiles": "C(COCCC#N)C#N", "cid": 15452, "name": "Compound_15452", "mw": 124.14 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C4=CC=CC=C43)S(=O)(=O)O)O", "cid": 15454, "name": "Compound_15454", "mw": 378.41 }, { "smiles": "CCOP(=O)(CP(=O)(OCC)OCC)OCC", "cid": 15455, "name": "Compound_15455", "mw": 288.22 }, { "smiles": "CCOC(=O)NP(=O)(N1CC1(C)C)N2CC2(C)C", "cid": 15456, "name": "Compound_15456", "mw": 275.29 }, { "smiles": "COCCOC=C", "cid": 15457, "name": "Compound_15457", "mw": 102.13 }, { "smiles": "CC(C)(C)OC(=O)C=C", "cid": 15458, "name": "Compound_15458", "mw": 128.17 }, { "smiles": "CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C", "cid": 15459, "name": "Compound_15459", "mw": 221.26 }, { "smiles": "C1=CC=C(C=C1)[Se][Se]C2=CC=CC=C2", "cid": 15460, "name": "Compound_15460", "mw": 312.13 }, { "smiles": "CC1=CC(=C(C(=C1)C)C(=O)C)C", "cid": 15461, "name": "Compound_15461", "mw": 162.23 }, { "smiles": "CC1=CC(=C(C(=C1)C)Cl)C", "cid": 15462, "name": "Compound_15462", "mw": 154.64 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CCl", "cid": 15463, "name": "Compound_15463", "mw": 202.68 }, { "smiles": "CCCCCCCCNCC1=CC=CC=C1", "cid": 15464, "name": "Compound_15464", "mw": 219.37 }, { "smiles": "CC1=NC(=NC(=N1)OC)N", "cid": 15466, "name": "Compound_15466", "mw": 140.15 }, { "smiles": "CN(C)CCN1C2=C(C=CC(=C2)OC)NC3=CC=CC=C3C1=O", "cid": 15467, "name": "Compound_15467", "mw": 311.39 }, { "smiles": "CC1=CC2=C(C=C1)NC3=CC=CC=C3C(=O)N2CCN(C)C", "cid": 15468, "name": "Compound_15468", "mw": 295.39 }, { "smiles": "CN(C)CCN1C2=CC=CC=C2NC3=C(C1=O)C=CC(=C3)Cl", "cid": 15469, "name": "Compound_15469", "mw": 315.8 }, { "smiles": "CN1C2=CC=CC=C2C(=O)N(C3=C1C=C(C=C3)Cl)CC[NH+](C)C.[Cl-]", "cid": 15470, "name": "Compound_15470", "mw": 366.29 }, { "smiles": "CN1C2=CC=CC=C2C(=O)N(C3=C1C=C(C=C3)Cl)CCN(C)C", "cid": 15471, "name": "Compound_15471", "mw": 329.83 }, { "smiles": "CN1C2=C(C=C(C=C2)OC)C(=O)N(C3=CC=CC=C31)CC[NH+](C)C.[Cl-]", "cid": 15472, "name": "Compound_15472", "mw": 361.87 }, { "smiles": "CN1C2=C(C=C(C=C2)OC)C(=O)N(C3=CC=CC=C31)CCN(C)C", "cid": 15473, "name": "Compound_15473", "mw": 325.41 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3CC4CCN3C[C@@H]4C=C)O.Cl", "cid": 15474, "name": "Compound_15474", "mw": 360.89 }, { "smiles": "CCCCC=CC(=O)C", "cid": 15475, "name": "Compound_15475", "mw": 126.2 }, { "smiles": "CN(CCCl)C1=CC=CC=C1", "cid": 15476, "name": "Compound_15476", "mw": 169.66 }, { "smiles": "CN1C=CN=C1[N+](=O)[O-]", "cid": 15477, "name": "Compound_15477", "mw": 127.1 }, { "smiles": "C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O", "cid": 15478, "name": "Compound_15478", "mw": 390.52 }, { "smiles": "CC1=C(CCCC1)C", "cid": 15480, "name": "Compound_15480", "mw": 110.2 }, { "smiles": "CCCC(CCl)Cl", "cid": 15481, "name": "Compound_15481", "mw": 141.04 }, { "smiles": "CCS(=O)(=O)O.CCS(=O)(=O)O.COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl", "cid": 15482, "name": "Compound_15482", "mw": 818.43 }, { "smiles": "CCCCCCCCCCCCN=C(N)N=C(N)N", "cid": 15484, "name": "Compound_15484", "mw": 269.44 }, { "smiles": "C[NH2+]C(=NC(=N)N)N.[Cl-]", "cid": 15485, "name": "Compound_15485", "mw": 151.6 }, { "smiles": "CN=C(N)N=C(N)N", "cid": 15486, "name": "Compound_15486", "mw": 115.14 }, { "smiles": "CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.[Cl-]", "cid": 15487, "name": "Compound_15487", "mw": 360.93 }, { "smiles": "CC1CC(N(C1)CCN2C(=CC(=CC(C2=O)C)C)C)(C)C", "cid": 15489, "name": "Compound_15489", "mw": 290.45 }, { "smiles": "CC1C=C(C=C(N(C1=O)CC[NH+]2CCCC2)C)C.[Cl-]", "cid": 15490, "name": "Compound_15490", "mw": 284.83 }, { "smiles": "CC1C=C(C=C(N(C1=O)CCN2CCCC2)C)C", "cid": 15491, "name": "Compound_15491", "mw": 248.37 }, { "smiles": "CC1C=C(C=C(N(C1=O)CCC[NH+](C)C)C)C.[Cl-]", "cid": 15492, "name": "Compound_15492", "mw": 272.82 }, { "smiles": "CC1C=C(C=C(N(C1=O)CCCN(C)C)C)C", "cid": 15493, "name": "Compound_15493", "mw": 236.36 }, { "smiles": "CC1C=C(C=C(N(C1=O)CC[NH+]2CCCCCC2)C)C.[Cl-]", "cid": 15494, "name": "Compound_15494", "mw": 312.88 }, { "smiles": "CC1C=C(C=C(N(C1=O)CCN2CCCCCC2)C)C", "cid": 15495, "name": "Compound_15495", "mw": 276.42 }, { "smiles": "CC1C=C(C=C(N(C1=O)CCC[NH+]2CCCCC2)C)C.[Cl-]", "cid": 15496, "name": "Compound_15496", "mw": 312.88 }, { "smiles": "CC1C=C(C=C(N(C1=O)CCCN2CCCCC2)C)C", "cid": 15497, "name": "Compound_15497", "mw": 276.42 }, { "smiles": "CC1C=C(C=C(N(C1=O)CCC2C[NH2+]CCO2)C)C.[Cl-]", "cid": 15498, "name": "Compound_15498", "mw": 300.83 }, { "smiles": "CC1C=C(C=C(N(C1=O)CCC2CNCCO2)C)C", "cid": 15499, "name": "Compound_15499", "mw": 264.37 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)CC[NH2+]CCC3=CC4=C(C=C3)OCO4.[Cl-]", "cid": 15500, "name": "Compound_15500", "mw": 349.81 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)CCNCCC3=CC4=C(C=C3)OCO4", "cid": 15501, "name": "Compound_15501", "mw": 313.35 }, { "smiles": "CC(=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C2=CC=CC=C2", "cid": 15503, "name": "Compound_15503", "mw": 300.27 }, { "smiles": "CCC1CCCCC1", "cid": 15504, "name": "Compound_15504", "mw": 112.22 }, { "smiles": "CCCC1CCCCC1", "cid": 15505, "name": "Compound_15505", "mw": 126.24 }, { "smiles": "CCCCC1CCCCC1", "cid": 15506, "name": "Compound_15506", "mw": 140.27 }, { "smiles": "CC1CCCC(C1C)C", "cid": 15507, "name": "Compound_15507", "mw": 126.24 }, { "smiles": "CC(C)CC1CCCCC1", "cid": 15508, "name": "Compound_15508", "mw": 140.27 }, { "smiles": "CC1=CC2=C(C=C1)C=CC3=C2C=CC4=C3C=CC5=C(C=CC=C54)C", "cid": 15509, "name": "Compound_15509", "mw": 306.41 }, { "smiles": "C1CCC(C1)S", "cid": 15510, "name": "Compound_15510", "mw": 102.2 }, { "smiles": "CCC(C)(C)S", "cid": 15511, "name": "Compound_15511", "mw": 104.22 }, { "smiles": "C1CC(CC=C1)CO", "cid": 15512, "name": "Compound_15512", "mw": 112.17 }, { "smiles": "COC(=O)C1=CC=C(C=C1)C(=O)O", "cid": 15513, "name": "Compound_15513", "mw": 180.16 }, { "smiles": "CC1=CC2=C(CCCC2)C=C1", "cid": 15514, "name": "Compound_15514", "mw": 146.23 }, { "smiles": "CC(=O)C(C)(CCC#N)CCC#N", "cid": 15515, "name": "Compound_15515", "mw": 178.23 }, { "smiles": "C1=CC2=C(C=C1F)N=C(O2)N", "cid": 15516, "name": "Compound_15516", "mw": 152.13 }, { "smiles": "CC1=CC(=C2CCCC2=C1)C", "cid": 15518, "name": "Compound_15518", "mw": 146.23 }, { "smiles": "CC1CC2=CC3=C(C(=C2C(=O)O1)O)C(=O)C(=C(C3=O)OC)C4=C(C(=O)C5=C(C4=O)C(=C6C(=C5)CC(OC6=O)C)O)OC", "cid": 15519, "name": "Compound_15519", "mw": 574.49 }, { "smiles": "C1CCC(C(C1)C(=O)O)C(=O)O", "cid": 15522, "name": "Compound_15522", "mw": 172.18 }, { "smiles": "CCC1=C(C=C(C=C1)C)O", "cid": 15523, "name": "Compound_15523", "mw": 136.19 }, { "smiles": "CC1(C2CCC1(C(=O)N(C2=O)CN3CCCCC3)C)C", "cid": 15524, "name": "Compound_15524", "mw": 278.4 }, { "smiles": "CC1(C2CCC1(C(=O)N(C2=O)CN3CCOCC3)C)C", "cid": 15525, "name": "Compound_15525", "mw": 280.37 }, { "smiles": "CC(C(=O)N1CC2CCC(C1)(C2(C)C)C)N(C)C", "cid": 15526, "name": "Compound_15526", "mw": 252.4 }, { "smiles": "CCCC(=O)C1=CC=C(C=C1)N", "cid": 15527, "name": "Compound_15527", "mw": 163.22 }, { "smiles": "CC(C)(C)C1=CC=CS1", "cid": 15528, "name": "Compound_15528", "mw": 140.25 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)O", "cid": 15529, "name": "Compound_15529", "mw": 198.23 }, { "smiles": "C1=C(C=C(C(=C1I)O)I)C#N", "cid": 15530, "name": "Compound_15530", "mw": 370.92 }, { "smiles": "C1=C(C=C(C(=C1Br)O)Br)C#N", "cid": 15531, "name": "Compound_15531", "mw": 276.92 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])O)I)C#N", "cid": 15532, "name": "Compound_15532", "mw": 290.02 }, { "smiles": "CCCCCCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br", "cid": 15533, "name": "Compound_15533", "mw": 403.11 }, { "smiles": "CCC(C1=CC=CC=C1Cl)OC(=O)N", "cid": 15534, "name": "Compound_15534", "mw": 213.66 }, { "smiles": "CN1CCCC(C1)C(=O)OC", "cid": 15535, "name": "Compound_15535", "mw": 157.21 }, { "smiles": "CC(=O)CC(=O)OC(C)(C)C", "cid": 15538, "name": "Compound_15538", "mw": 158.2 }, { "smiles": "C1CN=C(C2=C(N1)C=CC(=C2)Cl)C3=CC=CC=C3", "cid": 15539, "name": "Compound_15539", "mw": 256.74 }, { "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)Cl", "cid": 15540, "name": "Compound_15540", "mw": 221.62 }, { "smiles": "C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O", "cid": 15541, "name": "Compound_15541", "mw": 332.35 }, { "smiles": "CCN(CC)C(=O)C1=CC=CC=C1", "cid": 15542, "name": "Compound_15542", "mw": 177.25 }, { "smiles": "CC(=O)N1CCOCC1", "cid": 15543, "name": "Compound_15543", "mw": 129.16 }, { "smiles": "C(CNC(=O)C[NH+](CCCl)CCCl)NC(=O)C[NH+](CCCl)CCCl.[Cl-].[Cl-]", "cid": 15544, "name": "Compound_15544", "mw": 497.12 }, { "smiles": "C(CNC(=O)CN(CCCl)CCCl)NC(=O)CN(CCCl)CCCl", "cid": 15545, "name": "Compound_15545", "mw": 424.2 }, { "smiles": "C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl", "cid": 15546, "name": "Compound_15546", "mw": 221.65 }, { "smiles": "CC(C)OC1=C(C=C2C(=C1)C(=O)C(=CN2)C(=O)OC)OC(C)C", "cid": 15547, "name": "Compound_15547", "mw": 319.36 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC", "cid": 15548, "name": "Compound_15548", "mw": 357.45 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)Cl", "cid": 15549, "name": "Compound_15549", "mw": 226.07 }, { "smiles": "C1CCC=CC=CC1", "cid": 15550, "name": "Compound_15550", "mw": 108.18 }, { "smiles": "CCCC(=O)C1=CC=NC=C1", "cid": 15551, "name": "Compound_15551", "mw": 149.19 }, { "smiles": "CCCC(=O)OC1CCC(CC1)[NH+]2CCCCC2.[Cl-]", "cid": 15552, "name": "Compound_15552", "mw": 289.85 }, { "smiles": "C1=CC(=NC(=C1Cl)C(=O)O)Cl", "cid": 15553, "name": "Compound_15553", "mw": 192.0 }, { "smiles": "CC1=C(CCN(C1)C)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 15554, "name": "Compound_15554", "mw": 275.31 }, { "smiles": "CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)N2CCOCC2)OC", "cid": 15555, "name": "Compound_15555", "mw": 339.34 }, { "smiles": "CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)N2CCCCC2)OC", "cid": 15556, "name": "Compound_15556", "mw": 337.37 }, { "smiles": "CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)N2CCCC2)OC", "cid": 15557, "name": "Compound_15557", "mw": 323.35 }, { "smiles": "CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)N2CCN(CC2)C)OC", "cid": 15558, "name": "Compound_15558", "mw": 352.39 }, { "smiles": "CCC(=O)CCC(=O)C", "cid": 15559, "name": "Compound_15559", "mw": 128.17 }, { "smiles": "C(C(C(CC(=O)O)C(=O)O)C(=O)O)C(=O)O", "cid": 15560, "name": "Compound_15560", "mw": 234.16 }, { "smiles": "C(C[Se]C(=N)N)N", "cid": 15562, "name": "Compound_15562", "mw": 166.09 }, { "smiles": "CC1=CC2=C(C=CC3=CC=CC=C32)C4=CC=CC=C14", "cid": 15564, "name": "Compound_15564", "mw": 242.32 }, { "smiles": "CC1=C2C=CC=C3C2=C(C=C1)C4=CC=CC=C43", "cid": 15565, "name": "Compound_15565", "mw": 216.28 }, { "smiles": "C1=CC=C(C=C1)OP(=O)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 15566, "name": "Compound_15566", "mw": 294.29 }, { "smiles": "C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)O", "cid": 15567, "name": "Compound_15567", "mw": 218.19 }, { "smiles": "C1=CN=CC=C1C(=O)NNCNNC(=O)C2=CC=NC=C2", "cid": 15568, "name": "Compound_15568", "mw": 286.3 }, { "smiles": "C1C(=C2C(=O)C3=CC=CC=C3C2=O)C4=CC=CC=C4C1=O", "cid": 15569, "name": "Compound_15569", "mw": 274.27 }, { "smiles": "C1C=CCO1", "cid": 15570, "name": "Compound_15570", "mw": 70.09 }, { "smiles": "CCCCCCC1OCC(O1)CO", "cid": 15571, "name": "Compound_15571", "mw": 188.27 }, { "smiles": "C1C(OC(O1)C2=CC=CC=C2)CO", "cid": 15572, "name": "Compound_15572", "mw": 180.2 }, { "smiles": "C1C(OC(O1)C2=CC=CO2)CO", "cid": 15573, "name": "Compound_15573", "mw": 170.16 }, { "smiles": "CCC=CCCOC(=O)C", "cid": 15574, "name": "Compound_15574", "mw": 142.2 }, { "smiles": "CC(C)O[N+](=O)[O-]", "cid": 15575, "name": "Compound_15575", "mw": 105.09 }, { "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)N)I)C(=O)O)I", "cid": 15576, "name": "Compound_15576", "mw": 571.88 }, { "smiles": "CC1=C(C=CC(=C1)Cl)OCC(=O)OCC(C)C", "cid": 15577, "name": "Compound_15577", "mw": 256.73 }, { "smiles": "CCCCOC(=O)COC1=C(C=C(C=C1)Cl)C", "cid": 15578, "name": "Compound_15578", "mw": 256.73 }, { "smiles": "CCCCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl", "cid": 15579, "name": "Compound_15579", "mw": 270.76 }, { "smiles": "CC(C)COC(=O)COC1=C(C=C(C=C1)Cl)Cl", "cid": 15580, "name": "Compound_15580", "mw": 277.15 }, { "smiles": "CN(C)C1=CC=C(C=C1)C(=NO)C2=CC=C(C=C2)N(C)C", "cid": 15581, "name": "Compound_15581", "mw": 283.38 }, { "smiles": "C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)CBr", "cid": 15583, "name": "Compound_15583", "mw": 393.75 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC)C(=O)OC2=CC=C(C=C2)N", "cid": 15584, "name": "Compound_15584", "mw": 299.37 }, { "smiles": "CC(F)(Cl)Cl", "cid": 15586, "name": "Compound_15586", "mw": 116.95 }, { "smiles": "C1=CC(=CC=C1N=NC2=CC(=C(C=C2)[O-])C(=O)O)[N+](=O)[O-].[Na+]", "cid": 15587, "name": "Compound_15587", "mw": 309.21 }, { "smiles": "C1=CC(=CC=C1N=NC2=CC(=C(C=C2)O)C(=O)O)[N+](=O)[O-]", "cid": 15588, "name": "Compound_15588", "mw": 287.23 }, { "smiles": "CC[Si](CC)(Cl)Cl", "cid": 15589, "name": "Compound_15589", "mw": 157.12 }, { "smiles": "C1=CC=C(C=C1)C=CC=CC=CC2=CC=CC=C2", "cid": 15590, "name": "Compound_15590", "mw": 232.33 }, { "smiles": "CC1=CC2=CC=CC=C2N=C1C", "cid": 15591, "name": "Compound_15591", "mw": 157.22 }, { "smiles": "CC1=NC=CC2=CC=CC=C12", "cid": 15592, "name": "Compound_15592", "mw": 143.19 }, { "smiles": "CC1=NC(=NC=N1)C", "cid": 15593, "name": "Compound_15593", "mw": 109.13 }, { "smiles": "C1=CC=C(C=C1)C2=NC=NC=N2", "cid": 15594, "name": "Compound_15594", "mw": 157.18 }, { "smiles": "C1CCCCCC(CCCCC1)O", "cid": 15595, "name": "Compound_15595", "mw": 184.32 }, { "smiles": "C1CCCCCCOC(=O)CCCCC1", "cid": 15596, "name": "Compound_15596", "mw": 212.33 }, { "smiles": "CCCCCCCCCCCCCCC[CH2-].CCCCCCCCCCCCCCC[CH2-].CCCCCCCCCCCCCCC[CH2-].[Al+3]", "cid": 15598, "name": "Compound_15598", "mw": 703.3 }, { "smiles": "CCCCCCCCC[CH2-].CCCCCCCCC[CH2-].CCCCCCCCC[CH2-].[Al+3]", "cid": 15599, "name": "Compound_15599", "mw": 450.82 }, { "smiles": "CCCCCCCCCC", "cid": 15600, "name": "Compound_15600", "mw": 142.29 }, { "smiles": "CCCC(C)(COC(=O)NC(C)C)COC(=O)NC(C)C", "cid": 15601, "name": "Compound_15601", "mw": 302.42 }, { "smiles": "CN(C)C(=[N+](C)C)N.[Cl-]", "cid": 15602, "name": "Compound_15602", "mw": 151.64 }, { "smiles": "CC1=C2CC3=CC=CC=C3C2=CC=C1", "cid": 15604, "name": "Compound_15604", "mw": 180.25 }, { "smiles": "CCCCCCCCCCCOC(=O)C", "cid": 15605, "name": "Compound_15605", "mw": 214.35 }, { "smiles": "CCCCCCCCC(=O)OC", "cid": 15606, "name": "Compound_15606", "mw": 172.27 }, { "smiles": "CCCCCCCCCCC(=O)OC", "cid": 15607, "name": "Compound_15607", "mw": 200.32 }, { "smiles": "CCCCCCCCCCCCC(=O)OC", "cid": 15608, "name": "Compound_15608", "mw": 228.38 }, { "smiles": "CCCCCCCCCCCCCCCCC(=O)OC", "cid": 15609, "name": "Compound_15609", "mw": 284.48 }, { "smiles": "CCCCCCCCCCCCCCCCCCC(=O)OC", "cid": 15610, "name": "Compound_15610", "mw": 312.54 }, { "smiles": "COC(=O)CCCCCCC(=O)OC", "cid": 15611, "name": "Compound_15611", "mw": 202.25 }, { "smiles": "COC(=O)CCCCCCCC(=O)OC", "cid": 15612, "name": "Compound_15612", "mw": 216.28 }, { "smiles": "CC(C)OC(=O)C=C(C)C", "cid": 15613, "name": "Compound_15613", "mw": 142.2 }, { "smiles": "C1=CC(=CC=C1C=CC=O)[N+](=O)[O-]", "cid": 15614, "name": "Compound_15614", "mw": 177.16 }, { "smiles": "CN(C)CCC#N", "cid": 15615, "name": "Compound_15615", "mw": 98.15 }, { "smiles": "C1=CC=C(C=C1)COC(=O)NCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 15616, "name": "Compound_15616", "mw": 330.3 }, { "smiles": "CC1=NC=CN1C", "cid": 15617, "name": "Compound_15617", "mw": 96.13 }, { "smiles": "CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C", "cid": 15618, "name": "Compound_15618", "mw": 300.44 }, { "smiles": "CC(C)C(OC)OC", "cid": 15619, "name": "Compound_15619", "mw": 118.18 }, { "smiles": "CCCCCSC", "cid": 15620, "name": "Compound_15620", "mw": 118.25 }, { "smiles": "CC(CC1=CC=C(C=C1)OC)NN", "cid": 15621, "name": "Compound_15621", "mw": 180.25 }, { "smiles": "CC(CNN)C1=CC=CC=C1.C(=O)(C(=O)O)O", "cid": 15622, "name": "Compound_15622", "mw": 240.26 }, { "smiles": "COC1=C(C=C2CNCCC2=C1)OC", "cid": 15623, "name": "Compound_15623", "mw": 193.25 }, { "smiles": "C=CCC1=CC=CC=C1O", "cid": 15624, "name": "Compound_15624", "mw": 134.18 }, { "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl", "cid": 15625, "name": "Compound_15625", "mw": 321.97 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)C=C", "cid": 15627, "name": "Compound_15627", "mw": 160.26 }, { "smiles": "CC(C)OC(=O)N", "cid": 15628, "name": "Compound_15628", "mw": 103.12 }, { "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "cid": 15629, "name": "Compound_15629", "mw": 214.65 }, { "smiles": "COC1=CC2=C(C=C1)N=C(S2)N", "cid": 15630, "name": "Compound_15630", "mw": 180.23 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2F", "cid": 15631, "name": "Compound_15631", "mw": 215.23 }, { "smiles": "CCOC(=O)CN1C(=O)CN(C1=O)N=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 15632, "name": "Compound_15632", "mw": 324.25 }, { "smiles": "C[NH2+]CCCC1C2=CC=CC=C2CCC3=CC=CC=C13.[Cl-]", "cid": 15633, "name": "Compound_15633", "mw": 301.86 }, { "smiles": "CNCCCC1C2=CC=CC=C2CCC3=CC=CC=C13", "cid": 15634, "name": "Compound_15634", "mw": 265.4 }, { "smiles": "C1=C2C(=CC(=C1Cl)O)OC(=N2)N", "cid": 15635, "name": "Compound_15635", "mw": 184.58 }, { "smiles": "COC1=C(C=C2C(=C1)OC(=O)N2)Cl", "cid": 15636, "name": "Compound_15636", "mw": 199.59 }, { "smiles": "CC1=CC=CC=C1C2=NN=C(O2)N", "cid": 15637, "name": "Compound_15637", "mw": 175.19 }, { "smiles": "COCCOCCC[NH2+]CC1COC2=CC=CC=C2O1.[Cl-]", "cid": 15638, "name": "Compound_15638", "mw": 317.81 }, { "smiles": "COCCOCCCNCC1COC2=CC=CC=C2O1", "cid": 15639, "name": "Compound_15639", "mw": 281.35 }, { "smiles": "CCCCCCCCOP(=O)(C1=CC=CC=C1)OCCCCCCCC", "cid": 15641, "name": "Compound_15641", "mw": 382.53 }, { "smiles": "CCOP(=O)(C1=CC=CC=C1)OCC", "cid": 15642, "name": "Compound_15642", "mw": 214.2 }, { "smiles": "CNP(=O)(NC)OC1=CC=CC=C1", "cid": 15643, "name": "Compound_15643", "mw": 200.18 }, { "smiles": "CCC1=C(CCC(C1C)C(=O)O)C2=CC=C(C=C2)OC", "cid": 15644, "name": "Compound_15644", "mw": 274.36 }, { "smiles": "CN1CCN(CC1)CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F", "cid": 15646, "name": "Compound_15646", "mw": 428.94 }, { "smiles": "CN1CCN(CC1)CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F.Cl.Cl.Cl", "cid": 15647, "name": "Compound_15647", "mw": 524.3 }, { "smiles": "CN1CCN(CC1)CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F", "cid": 15648, "name": "Compound_15648", "mw": 414.91 }, { "smiles": "CCOP(=S)(OCC)OC(=CCl)C1=C(C=CC(=C1)Cl)Cl", "cid": 15649, "name": "Compound_15649", "mw": 375.64 }, { "smiles": "CC1CCC(=O)C1", "cid": 15650, "name": "Compound_15650", "mw": 98.14 }, { "smiles": "C1=CC=C(C=C1)OCCN", "cid": 15651, "name": "Compound_15651", "mw": 137.18 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)N)N", "cid": 15652, "name": "Compound_15652", "mw": 238.25 }, { "smiles": "CCC1=C(C=CC(=C1)C)C", "cid": 15653, "name": "Compound_15653", "mw": 134.22 }, { "smiles": "CC1=C(SC=N1)C=C", "cid": 15654, "name": "Compound_15654", "mw": 125.2 }, { "smiles": "C1CC1C(=O)O", "cid": 15655, "name": "Compound_15655", "mw": 86.09 }, { "smiles": "C[C@@H]1CC[C@H](C1)C", "cid": 15656, "name": "Compound_15656", "mw": 98.19 }, { "smiles": "C1CCC(CC1)NC(=O)C2=CC=CC=C2", "cid": 15657, "name": "Compound_15657", "mw": 203.29 }, { "smiles": "CC1CC=CC1", "cid": 15658, "name": "Compound_15658", "mw": 82.15 }, { "smiles": "CO[Si](CCCNCCN)(OC)OC", "cid": 15659, "name": "Compound_15659", "mw": 222.36 }, { "smiles": "C1CC(CCC1CC2CCC(CC2)N)N", "cid": 15660, "name": "Compound_15660", "mw": 210.36 }, { "smiles": "CC[Pb](C)(C)C", "cid": 15661, "name": "Compound_15661", "mw": 281.37 }, { "smiles": "CC[Pb](C)(C)CC", "cid": 15662, "name": "Compound_15662", "mw": 295.39 }, { "smiles": "CC[Pb](C)(CC)CC", "cid": 15663, "name": "Compound_15663", "mw": 309.42 }, { "smiles": "CC1=CN=C(C=C1)C2=NC=C(C=C2)C", "cid": 15664, "name": "Compound_15664", "mw": 184.24 }, { "smiles": "CCN(CC)CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 15665, "name": "Compound_15665", "mw": 413.52 }, { "smiles": "C(#N)[S-].[NH4+]", "cid": 15666, "name": "Compound_15666", "mw": 76.12 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O", "cid": 15667, "name": "Compound_15667", "mw": 1005.96 }, { "smiles": "CCCC(=O)C1=C(C(=C(C=C1O)OC)CC2=C(C(=C(C(=C2O)C)O)C(=O)CCC)O)O", "cid": 15668, "name": "Compound_15668", "mw": 432.47 }, { "smiles": "C(=C(C(F)(F)F)C(F)(F)F)C(=O)O", "cid": 15669, "name": "Compound_15669", "mw": 208.06 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)C(=CC5=CC=CC=C54)F", "cid": 15670, "name": "Compound_15670", "mw": 296.34 }, { "smiles": "C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)CSCC(F)(F)F", "cid": 15671, "name": "Compound_15671", "mw": 425.86 }, { "smiles": "CCCCOC#N", "cid": 15672, "name": "Compound_15672", "mw": 99.13 }, { "smiles": "C(C(=O)C(Cl)(Cl)Cl)(Cl)Cl", "cid": 15673, "name": "Compound_15673", "mw": 230.31 }, { "smiles": "C[NH+](C)CCCC1(C2=CC=CC=C2CCC3=CC=CC=C31)C#N.[Cl-]", "cid": 15675, "name": "Compound_15675", "mw": 340.9 }, { "smiles": "CN(C)CCCC1(C2=CC=CC=C2CCC3=CC=CC=C31)C#N", "cid": 15676, "name": "Compound_15676", "mw": 304.44 }, { "smiles": "COCCCNC1=NC(=NC(=N1)OC)NCCCOC", "cid": 15677, "name": "Compound_15677", "mw": 285.35 }, { "smiles": "C(CC#N)CC(CCC#N)C#N", "cid": 15678, "name": "Compound_15678", "mw": 161.21 }, { "smiles": "COC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(=O)OC", "cid": 15679, "name": "Compound_15679", "mw": 288.28 }, { "smiles": "CC1=CC=C(C=C1)S(=O)C2=CC=C(C=C2)C", "cid": 15680, "name": "Compound_15680", "mw": 230.33 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N", "cid": 15681, "name": "Compound_15681", "mw": 242.23 }, { "smiles": "C1=CC=C(C=C1)C(=O)C=CC2=C(C=C(C=C2)O)O", "cid": 15682, "name": "Compound_15682", "mw": 240.26 }, { "smiles": "CC(CC=O)C=C", "cid": 15683, "name": "Compound_15683", "mw": 98.14 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)CO", "cid": 15684, "name": "Compound_15684", "mw": 177.03 }, { "smiles": "CCOC1=C(C=C(C=C1)NC(=O)C)[N+](=O)[O-]", "cid": 15685, "name": "Compound_15685", "mw": 224.22 }, { "smiles": "CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C", "cid": 15686, "name": "Compound_15686", "mw": 358.52 }, { "smiles": "C1COCOCCO1", "cid": 15687, "name": "Compound_15687", "mw": 118.13 }, { "smiles": "CC(C)C[Al](CC(C)C)Cl", "cid": 15688, "name": "Compound_15688", "mw": 176.67 }, { "smiles": "C1CSC(=N1)N", "cid": 15689, "name": "Compound_15689", "mw": 102.16 }, { "smiles": "C1(=C(N=C(N=C1Cl)Cl)Cl)Cl", "cid": 15690, "name": "Compound_15690", "mw": 217.87 }, { "smiles": "C1=CC(C(C(C1Cl)Cl)Cl)Cl", "cid": 15691, "name": "Compound_15691", "mw": 219.93 }, { "smiles": "CN(C)C=NC1=CC=CC=C1", "cid": 15692, "name": "Compound_15692", "mw": 148.21 }, { "smiles": "CSC1=CC=CC(=C1)N", "cid": 15693, "name": "Compound_15693", "mw": 139.22 }, { "smiles": "CCCCCCCC=CCC=CCC=CCCCCC(=O)O", "cid": 15694, "name": "Compound_15694", "mw": 306.49 }, { "smiles": "C1=CC=C(C=C1)N2C(=O)N(C(=O)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 15695, "name": "Compound_15695", "mw": 357.37 }, { "smiles": "CC(=O)NC1=C2C3=C(C=C(C=C3)Cl)C(=O)C2=C(C=C1)Cl", "cid": 15696, "name": "Compound_15696", "mw": 306.15 }, { "smiles": "C1C2=C(C=CC(=C2)Br)C3=C1C=C(C=C3N)Br", "cid": 15697, "name": "Compound_15697", "mw": 339.03 }, { "smiles": "CC(=O)NC1=C2C3=C(C=C(C=C3)Br)C(=O)C2=C(C=C1)Br", "cid": 15698, "name": "Compound_15698", "mw": 395.05 }, { "smiles": "C1=CC2=C3C(=CC=C4C3=C1C=CC4=O)C=CC2=O", "cid": 15699, "name": "Compound_15699", "mw": 232.24 }, { "smiles": "C1CC2=CC=CC=C2C(=NO)C3=CC=CC=C31", "cid": 15700, "name": "Compound_15700", "mw": 223.27 }, { "smiles": "CC1CCCC(CCC(CCC(CCC1)C)C(C)C)C", "cid": 15702, "name": "Compound_15702", "mw": 280.54 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)C(=O)N)Cl)C(=O)N", "cid": 15703, "name": "Compound_15703", "mw": 301.94 }, { "smiles": "CC(=O)NC1=NC=C(N=N1)C=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 15705, "name": "Compound_15705", "mw": 275.22 }, { "smiles": "CC[SiH](Cl)Cl", "cid": 15706, "name": "Compound_15706", "mw": 129.06 }, { "smiles": "C(CCl)C(CCl)Cl", "cid": 15707, "name": "Compound_15707", "mw": 161.46 }, { "smiles": "CC1=CSC(=C1C)C", "cid": 15710, "name": "Compound_15710", "mw": 126.22 }, { "smiles": "CC1CCCS1", "cid": 15711, "name": "Compound_15711", "mw": 102.2 }, { "smiles": "CCCCCCCCC1CCCCC1", "cid": 15712, "name": "Compound_15712", "mw": 196.38 }, { "smiles": "CCCCCCCCCCC1CCCCC1", "cid": 15713, "name": "Compound_15713", "mw": 224.43 }, { "smiles": "CCCCCCCCCCCCC1CCCCC1", "cid": 15714, "name": "Compound_15714", "mw": 252.49 }, { "smiles": "CCCCCCCCCCCCCCC1CCCCC1", "cid": 15715, "name": "Compound_15715", "mw": 280.54 }, { "smiles": "CC1CC(C=C(C1)C)C", "cid": 15716, "name": "Compound_15716", "mw": 124.23 }, { "smiles": "C=CCOC(=O)CC1=CC=CC=C1", "cid": 15717, "name": "Compound_15717", "mw": 176.22 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)OCC(=O)O", "cid": 15718, "name": "Compound_15718", "mw": 208.26 }, { "smiles": "COC1=CC=CC(=C1)CC(=O)O", "cid": 15719, "name": "Compound_15719", "mw": 166.18 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OCC(=O)O", "cid": 15720, "name": "Compound_15720", "mw": 197.15 }, { "smiles": "CCC(=O)N1C2CCC1CN(C2)CC=C", "cid": 15721, "name": "Compound_15721", "mw": 208.3 }, { "smiles": "C1CNCCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O.Cl", "cid": 15722, "name": "Compound_15722", "mw": 303.83 }, { "smiles": "C1CNCCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 15723, "name": "Compound_15723", "mw": 267.37 }, { "smiles": "CCC(=O)N1CC2CCC(C1)N2CC=CC3=CC=CC=C3", "cid": 15724, "name": "Compound_15724", "mw": 284.4 }, { "smiles": "CC1=CC2=C(C=C1C)N=C(N2)C(F)(F)F", "cid": 15725, "name": "Compound_15725", "mw": 214.19 }, { "smiles": "C[C@@H]1C[C@H]2C3C[C@@H](C4=CC(=O)C=CC4(C3[C@H](CC2([C@]1(C(=O)C)O)C)O)C)F", "cid": 15726, "name": "Compound_15726", "mw": 376.47 }, { "smiles": "C1=CC=C(C=C1)C2(C(=O)C3=CC=CC=C3C2=O)C4(C(=O)C5=CC=CC=C5C4=O)C6=CC=CC=C6", "cid": 15727, "name": "Compound_15727", "mw": 442.47 }, { "smiles": "C1=CC(=C(C=C1CO)Cl)Cl", "cid": 15728, "name": "Compound_15728", "mw": 177.03 }, { "smiles": "C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=C1C=C(C=C3)F", "cid": 15729, "name": "Compound_15729", "mw": 229.21 }, { "smiles": "CCCCCCCCC1=CC=C(C=C1)O", "cid": 15730, "name": "Compound_15730", "mw": 206.33 }, { "smiles": "C1=CC=C(C(=C1)C2=CC=CC=C2O)O", "cid": 15731, "name": "Compound_15731", "mw": 186.21 }, { "smiles": "C1=CC=C(C=C1)C2=CN=C(O2)C3=CC=C(C=C3)C4=NC=C(O4)C5=CC=CC=C5", "cid": 15732, "name": "Compound_15732", "mw": 364.4 }, { "smiles": "CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC", "cid": 15733, "name": "Compound_15733", "mw": 434.64 }, { "smiles": "CC1=C2C(=CC=C1)C=CC(=O)O2", "cid": 15734, "name": "Compound_15734", "mw": 160.17 }, { "smiles": "CNC1=CC=C(C=C1)CC2=CC=C(C=C2)NC", "cid": 15735, "name": "Compound_15735", "mw": 226.32 }, { "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br.[Cl-]", "cid": 15736, "name": "Compound_15736", "mw": 370.72 }, { "smiles": "CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC", "cid": 15737, "name": "Compound_15737", "mw": 332.53 }, { "smiles": "CCC(CC)Br", "cid": 15738, "name": "Compound_15738", "mw": 151.05 }, { "smiles": "CCCCOP(O)OCCCC", "cid": 15739, "name": "Compound_15739", "mw": 194.21 }, { "smiles": "CCC1=CC=CC=C1C2=CC=CC=C2", "cid": 15742, "name": "Compound_15742", "mw": 182.27 }, { "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Cl-]", "cid": 15743, "name": "Compound_15743", "mw": 530.41 }, { "smiles": "C(CF)[NH2+]CCF.[Br-]", "cid": 15745, "name": "Compound_15745", "mw": 190.03 }, { "smiles": "C(CF)NCCF", "cid": 15746, "name": "Compound_15746", "mw": 109.12 }, { "smiles": "CC(C(F)(F)F)(F)F", "cid": 15747, "name": "Compound_15747", "mw": 134.05 }, { "smiles": "CN1CCCC1C2=CNC3=C2C=C(C=C3)F", "cid": 15748, "name": "Compound_15748", "mw": 218.27 }, { "smiles": "CC(C)C1=CC=C(C=C1)[N+](=O)[O-]", "cid": 15749, "name": "Compound_15749", "mw": 165.19 }, { "smiles": "CC1=C(C=CC(=C1[N+](=O)[O-])O)[N+](=O)[O-]", "cid": 15750, "name": "Compound_15750", "mw": 198.13 }, { "smiles": "CC1=CC(=C(C(=C1)C(C)C2=CC=CC=C2)O)C(C)C3=CC=CC=C3", "cid": 15751, "name": "Compound_15751", "mw": 316.44 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])N)Br)[N+](=O)[O-]", "cid": 15752, "name": "Compound_15752", "mw": 262.02 }, { "smiles": "C1=CC(=CC=C1CC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 15753, "name": "Compound_15753", "mw": 258.23 }, { "smiles": "CC[NH+](CC)CCOC1=CC=C(C=C1)C2(C(CCC3=CC=CC=C32)C4=CC=CC=C4)O.[Cl-]", "cid": 15754, "name": "Compound_15754", "mw": 452.04 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C2(C(CCC3=CC=CC=C32)C4=CC=CC=C4)O", "cid": 15755, "name": "Compound_15755", "mw": 415.58 }, { "smiles": "C1CC=CC(C1)C2OCC3(CCC=CC3)CO2", "cid": 15756, "name": "Compound_15756", "mw": 234.34 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 15757, "name": "Compound_15757", "mw": 334.2 }, { "smiles": "C1=C(C(=O)NC(=O)N1)Cl", "cid": 15758, "name": "Compound_15758", "mw": 146.53 }, { "smiles": "CCCC1=CC=CC=C1N", "cid": 15759, "name": "Compound_15759", "mw": 135.21 }, { "smiles": "CC1=CC2=C(C=C1)NC=C2CCN", "cid": 15760, "name": "Compound_15760", "mw": 174.25 }, { "smiles": "CC(C#N)C1=CC=CC=C1", "cid": 15761, "name": "Compound_15761", "mw": 131.18 }, { "smiles": "CCC(C)NC1=NC(=NC(=N1)NCCCOC)Cl", "cid": 15762, "name": "Compound_15762", "mw": 273.77 }, { "smiles": "CCC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl", "cid": 15763, "name": "Compound_15763", "mw": 325.8 }, { "smiles": "C1C(=O)NC2=C(C=C(C=C2)Cl)C(N1)C3=CC=CC=C3", "cid": 15764, "name": "Compound_15764", "mw": 272.74 }, { "smiles": "CC1=NC(=CC=C1)N", "cid": 15765, "name": "Compound_15765", "mw": 108.14 }, { "smiles": "CSC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", "cid": 15766, "name": "Compound_15766", "mw": 296.43 }, { "smiles": "COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", "cid": 15767, "name": "Compound_15767", "mw": 280.37 }, { "smiles": "C1=CC2=C(C=CC=C2Cl)C(=C1)Cl", "cid": 15768, "name": "Compound_15768", "mw": 197.06 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2Cl)Cl", "cid": 15769, "name": "Compound_15769", "mw": 197.06 }, { "smiles": "CCO[Si](C)(C)C1=CC=CC=C1", "cid": 15770, "name": "Compound_15770", "mw": 180.32 }, { "smiles": "CO[Si](C)(C)C", "cid": 15771, "name": "Compound_15771", "mw": 104.22 }, { "smiles": "CCO[Si](C)(C)C", "cid": 15772, "name": "Compound_15772", "mw": 118.25 }, { "smiles": "C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCOCCO.Cl.Cl", "cid": 15773, "name": "Compound_15773", "mw": 554.51 }, { "smiles": "C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCOCCO", "cid": 15774, "name": "Compound_15774", "mw": 481.58 }, { "smiles": "C1=CC(=CC=C1F)[I+]C2=CC=C(C=C2)F.[Cl-]", "cid": 15775, "name": "Compound_15775", "mw": 352.55 }, { "smiles": "CC(C)OP(=O)(C)O", "cid": 15778, "name": "Compound_15778", "mw": 138.1 }, { "smiles": "CCCCCCCCOP(=O)(C)OCCCCCCCC", "cid": 15779, "name": "Compound_15779", "mw": 320.45 }, { "smiles": "C[Si](C)(CC1=CC=CC=C1)Cl", "cid": 15780, "name": "Compound_15780", "mw": 184.74 }, { "smiles": "CCC(=O)C1=CC(=C(C=C1)OC)OC", "cid": 15781, "name": "Compound_15781", "mw": 194.23 }, { "smiles": "CCC(=O)C1=CC(=C(C=C1)O)OC", "cid": 15782, "name": "Compound_15782", "mw": 180.2 }, { "smiles": "C(#N)C1=C(C(=C(C(=C1F)F)C#N)F)F", "cid": 15783, "name": "Compound_15783", "mw": 200.09 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O", "cid": 15785, "name": "Compound_15785", "mw": 452.42 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=CC=C(C=C2)Cl", "cid": 15786, "name": "Compound_15786", "mw": 249.65 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl", "cid": 15787, "name": "Compound_15787", "mw": 284.1 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)Cl", "cid": 15788, "name": "Compound_15788", "mw": 318.54 }, { "smiles": "CCOC1=CC2=C(C3=C(C=C(C=C3)N)N=C2C=C1)N.CC(C(=O)O)O", "cid": 15789, "name": "Compound_15789", "mw": 343.38 }, { "smiles": "CCCCCCCCCCCCCCCCC[NH3+].[Cl-]", "cid": 15790, "name": "Compound_15790", "mw": 291.95 }, { "smiles": "CCCCCCCCCCCCCCCCCN", "cid": 15791, "name": "Compound_15791", "mw": 255.49 }, { "smiles": "CCCCCCCCCCCCCCCCCC[NH3+].[Cl-]", "cid": 15792, "name": "Compound_15792", "mw": 305.98 }, { "smiles": "CCCCCCCCCCCCCCCCCCN", "cid": 15793, "name": "Compound_15793", "mw": 269.52 }, { "smiles": "CC(=O)NC1=C(C=C2C(=C1)CC3=CC=CC=C32)O", "cid": 15794, "name": "Compound_15794", "mw": 239.27 }, { "smiles": "CCOC(=O)C1(C=CCN(C=C1C)C)C2=CC=CC=C2", "cid": 15795, "name": "Compound_15795", "mw": 271.36 }, { "smiles": "C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])F", "cid": 15796, "name": "Compound_15796", "mw": 169.02 }, { "smiles": "CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O", "cid": 15797, "name": "Compound_15797", "mw": 326.44 }, { "smiles": "C(C(=O)N)N1C(=O)N(C(=O)N(C1=O)CC(=O)N)CC(=O)N", "cid": 15798, "name": "Compound_15798", "mw": 300.23 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC3=CC=CC=C3OC2=O", "cid": 15799, "name": "Compound_15799", "mw": 250.25 }, { "smiles": "CCOC(=O)C1=CC2=CC=CC=C2OC1=O", "cid": 15800, "name": "Compound_15800", "mw": 218.21 }, { "smiles": "CCCCCCCCC=CCCCCCCCCOS(=O)(=O)O", "cid": 15802, "name": "Compound_15802", "mw": 348.55 }, { "smiles": "CCCCCCCCCCCCOC(=O)CS(=O)(=O)O", "cid": 15804, "name": "Compound_15804", "mw": 308.44 }, { "smiles": "COC1=CC2=C(C=C1)C(=C(CC2)C3=CC=CC=C3)C4=CC=C(C=C4)OCCN5CCCC5.Cl", "cid": 15805, "name": "Compound_15805", "mw": 462.03 }, { "smiles": "C1=CC=C(C=C1)C2(C3=CC=CC=C3NC2=O)O", "cid": 15806, "name": "Compound_15806", "mw": 225.25 }, { "smiles": "CCC1=NC2=CC=CC=C2N1", "cid": 15807, "name": "Compound_15807", "mw": 146.19 }, { "smiles": "CCC(C)C1=CC(=C(C=C1)O)C(C)CC", "cid": 15808, "name": "Compound_15808", "mw": 206.33 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])S", "cid": 15809, "name": "Compound_15809", "mw": 155.18 }, { "smiles": "C1=CC=C(C=C1)C(=O)SC(=O)C2=CC=CC=C2", "cid": 15810, "name": "Compound_15810", "mw": 242.3 }, { "smiles": "CC(C(C1=CC=CC=C1)O)[NH+](C)N.[Cl-]", "cid": 15811, "name": "Compound_15811", "mw": 216.71 }, { "smiles": "CC(C(C1=CC=CC=C1)O)N(C)N", "cid": 15812, "name": "Compound_15812", "mw": 180.25 }, { "smiles": "C[N+]1(CCC2=CC3=C(C(=C2[C@@H]1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3)[O-]", "cid": 15813, "name": "Compound_15813", "mw": 429.43 }, { "smiles": "CCOC(=S)SSSSC(=S)OCC", "cid": 15814, "name": "Compound_15814", "mw": 306.55 }, { "smiles": "CCOC(=S)SSSC(=S)OCC", "cid": 15815, "name": "Compound_15815", "mw": 274.48 }, { "smiles": "C(CCCCC(=O)O)CCCCC(=O)O", "cid": 15816, "name": "Compound_15816", "mw": 216.28 }, { "smiles": "CCCCOCNC(=O)C=C", "cid": 15817, "name": "Compound_15817", "mw": 157.21 }, { "smiles": "C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O", "cid": 15818, "name": "Compound_15818", "mw": 292.46 }, { "smiles": "C1=CC=C(C=C1)CC2=NC(=NC(=N2)N)N", "cid": 15819, "name": "Compound_15819", "mw": 201.23 }, { "smiles": "CC1=NC(=NC(=N1)N)C", "cid": 15820, "name": "Compound_15820", "mw": 124.15 }, { "smiles": "CC1=NC(=NC(=N1)N)C2=CC=CC=C2", "cid": 15821, "name": "Compound_15821", "mw": 186.22 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC=N2)N", "cid": 15822, "name": "Compound_15822", "mw": 172.19 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)CCl)N", "cid": 15823, "name": "Compound_15823", "mw": 220.66 }, { "smiles": "C(N1C(C(N(C1=O)CO)O)O)O", "cid": 15824, "name": "Compound_15824", "mw": 178.14 }, { "smiles": "CC(C(C1=CC=CC=C1)O)O", "cid": 15825, "name": "Compound_15825", "mw": 152.19 }, { "smiles": "CCC1=C(C(=O)N[C@H]1CC2=C(C(=C(N2)C=C3C(=C(C(=N3)C[C@H]4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C", "cid": 15826, "name": "Compound_15826", "mw": 590.72 }, { "smiles": "CC(C)CCCC=O", "cid": 15827, "name": "Compound_15827", "mw": 114.19 }, { "smiles": "COC1=C(C=CC(=C1)C=C[N+](=O)[O-])OCC2=CC=CC=C2", "cid": 15828, "name": "Compound_15828", "mw": 285.3 }, { "smiles": "CC(COCC1=C(C=CC(=C1Cl)Cl)Cl)O", "cid": 15829, "name": "Compound_15829", "mw": 269.55 }, { "smiles": "C1=CC=C(C=C1)C(=O)[O-].[NH4+]", "cid": 15830, "name": "Compound_15830", "mw": 139.15 }, { "smiles": "C1CCN(CC1)CC(=O)C=C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 15831, "name": "Compound_15831", "mw": 305.42 }, { "smiles": "C1=CC=C(C=C1)C=CCN=C(N)N", "cid": 15833, "name": "Compound_15833", "mw": 175.23 }, { "smiles": "C=CCOC(=O)C=CC1=CC=CC=C1", "cid": 15834, "name": "Compound_15834", "mw": 188.23 }, { "smiles": "CC1=CC=C(C=C1)C=CC(=O)O", "cid": 15835, "name": "Compound_15835", "mw": 162.19 }, { "smiles": "CCN(CC)CC(=O)C=C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 15837, "name": "Compound_15837", "mw": 293.41 }, { "smiles": "CC(C)OP(=O)(C)SCC[N+](C)(C)C.[I-]", "cid": 15839, "name": "Compound_15839", "mw": 367.23 }, { "smiles": "CC(=NNC(=O)N)C1=CC=C(C=C1)N=NC(C#N)C#N", "cid": 15841, "name": "Compound_15841", "mw": 269.27 }, { "smiles": "C1=CC=C(C=C1)C(C(C#N)C#N)Br", "cid": 15842, "name": "Compound_15842", "mw": 235.08 }, { "smiles": "C1=CC(=CC=C1C(C(C#N)C#N)Br)Cl", "cid": 15843, "name": "Compound_15843", "mw": 269.53 }, { "smiles": "CCOC1=CC=C(C=C1)N=NCC(C#N)C#N", "cid": 15844, "name": "Compound_15844", "mw": 228.25 }, { "smiles": "CCOC1=CC=C(C=C1)N=NCCC(C#N)C#N", "cid": 15845, "name": "Compound_15845", "mw": 242.28 }, { "smiles": "C1=CC=C(C=C1)CC(C#N)C#N", "cid": 15846, "name": "Compound_15846", "mw": 156.19 }, { "smiles": "C1=CC(=CC=C1C=C(C#N)C#N)Cl", "cid": 15847, "name": "Compound_15847", "mw": 188.62 }, { "smiles": "CC(=O)C1=CC=C(C=C1)N=NC(C#N)C#N", "cid": 15848, "name": "Compound_15848", "mw": 212.21 }, { "smiles": "CC1=C(SC=N1)CCCl.C(CS(=O)(=O)O)S(=O)(=O)O", "cid": 15850, "name": "Compound_15850", "mw": 351.86 }, { "smiles": "CNC1(CCCCC1=O)C2=CC=CC=C2Cl.Cl", "cid": 15851, "name": "Compound_15851", "mw": 274.19 }, { "smiles": "CC(C)(C)[NH2+]CCCC[NH3+].[Cl-].[Cl-]", "cid": 15852, "name": "Compound_15852", "mw": 217.18 }, { "smiles": "CC(C)(C)NCCCCN", "cid": 15853, "name": "Compound_15853", "mw": 144.26 }, { "smiles": "CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)C)OC)O)C)O", "cid": 15854, "name": "Compound_15854", "mw": 446.5 }, { "smiles": "C[N+](C)(C)CCOC(C1=CC=CC=C1)C2=CC(=CC=C2)C(F)(F)F.[I-]", "cid": 15855, "name": "Compound_15855", "mw": 465.3 }, { "smiles": "C1=CC(=CC(=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F", "cid": 15857, "name": "Compound_15857", "mw": 327.22 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)O.C(CO)N", "cid": 15858, "name": "Compound_15858", "mw": 225.29 }, { "smiles": "C=C(CCl)CCl", "cid": 15859, "name": "Compound_15859", "mw": 125.0 }, { "smiles": "CC1C2=CC(=C(C=C2CCN1CCC3=CC=C(C=C3)Cl)OC)OC", "cid": 15861, "name": "Compound_15861", "mw": 345.87 }, { "smiles": "CCOC(=O)C=CC1=CC=C(O1)[N+](=O)[O-]", "cid": 15862, "name": "Compound_15862", "mw": 211.17 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=CC=O", "cid": 15863, "name": "Compound_15863", "mw": 167.12 }, { "smiles": "COC(=O)C=CC1=CC=C(O1)[N+](=O)[O-]", "cid": 15864, "name": "Compound_15864", "mw": 197.15 }, { "smiles": "C[NH+](C)CC1=CC=CC=C1.[Cl-]", "cid": 15865, "name": "Compound_15865", "mw": 171.67 }, { "smiles": "CCCCCCCCCCC1C(O1)CCCCCC(=O)[O-].CCCCCCCCC1C(O1)CCCCCCCC(=O)[O-].[Mg+2]", "cid": 15866, "name": "Compound_15866", "mw": 619.22 }, { "smiles": "CCCCCCCCCCC1C(O1)CCCCCC(=O)O", "cid": 15867, "name": "Compound_15867", "mw": 298.47 }, { "smiles": "CCCCCCCCC1C(O1)CCCCCCCC(=O)O", "cid": 15868, "name": "Compound_15868", "mw": 298.47 }, { "smiles": "C1CC2(CCC1(CC2)C[NH2+]CC3=CC=CC=C3Cl)C[NH2+]CC4=CC=CC=C4Cl.[Cl-].[Cl-]", "cid": 15869, "name": "Compound_15869", "mw": 490.35 }, { "smiles": "C1CC2(CCC1(CC2)CNCC3=CC=CC=C3Cl)CNCC4=CC=CC=C4Cl", "cid": 15870, "name": "Compound_15870", "mw": 417.42 }, { "smiles": "CCC(C(=O)OC1=C(C=CC=C1C)C)[NH+](CC)CC.[Cl-]", "cid": 15871, "name": "Compound_15871", "mw": 299.84 }, { "smiles": "CCC(C(=O)OC1=C(C=CC=C1C)C)N(CC)CC", "cid": 15872, "name": "Compound_15872", "mw": 263.38 }, { "smiles": "CC[NH+](CC)CC(=O)OC1=C(C=CC=C1C(C)C)C(C)C.[Cl-]", "cid": 15873, "name": "Compound_15873", "mw": 327.9 }, { "smiles": "CCN(CC)CC(=O)OC1=C(C=CC=C1C(C)C)C(C)C", "cid": 15874, "name": "Compound_15874", "mw": 291.44 }, { "smiles": "C1=CC(=CC(=C1)C(=O)O)C#N", "cid": 15875, "name": "Compound_15875", "mw": 147.13 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])CC(=O)O", "cid": 15876, "name": "Compound_15876", "mw": 181.15 }, { "smiles": "CCC(C)CS", "cid": 15877, "name": "Compound_15877", "mw": 104.22 }, { "smiles": "C1CC2=C(C1)C=C(C=C2)OCC(=O)O", "cid": 15878, "name": "Compound_15878", "mw": 192.21 }, { "smiles": "C1=CC(=CC(=C1)Cl)CC(=O)O", "cid": 15879, "name": "Compound_15879", "mw": 170.59 }, { "smiles": "C1=CC(=CC=C1CC(=O)O)Cl", "cid": 15880, "name": "Compound_15880", "mw": 170.59 }, { "smiles": "C1=CC(=CC=C1O)OCC(=O)O", "cid": 15881, "name": "Compound_15881", "mw": 168.15 }, { "smiles": "COC1=CC=CC=C1OCC(=O)O", "cid": 15882, "name": "Compound_15882", "mw": 182.17 }, { "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])OCC(=O)O", "cid": 15883, "name": "Compound_15883", "mw": 197.15 }, { "smiles": "CC1=CC(=C(C(=C1)C(C)(C)C)O)C", "cid": 15884, "name": "Compound_15884", "mw": 178.27 }, { "smiles": "COC1=CC=C(C=C1)SC", "cid": 15885, "name": "Compound_15885", "mw": 154.23 }, { "smiles": "CN(C1=CC=C(C=C1)S(=NN)(=O)O)C(=O)O", "cid": 15886, "name": "Compound_15886", "mw": 245.26 }, { "smiles": "CCC(=O)C1(CC[NH+](CC1)CCCC(=O)C2=CC=C(C=C2)F)[NH+]3CCOCC3.[Cl-].[Cl-]", "cid": 15887, "name": "Compound_15887", "mw": 463.42 }, { "smiles": "CCC(=O)C1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)N3CCOCC3", "cid": 15888, "name": "Compound_15888", "mw": 390.5 }, { "smiles": "CC12CCC3C(C1CC[C@@H]2O)CCC4=C3C=CC(=C4F)O", "cid": 15889, "name": "Compound_15889", "mw": 290.38 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)O", "cid": 15890, "name": "Compound_15890", "mw": 226.28 }, { "smiles": "C1=CC=C(C=C1)OC(=O)Cl", "cid": 15891, "name": "Compound_15891", "mw": 156.57 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C#N", "cid": 15892, "name": "Compound_15892", "mw": 193.2 }, { "smiles": "C1=CC(=C(C(=C1)Cl)CON=C(N)N)Cl", "cid": 15894, "name": "Compound_15894", "mw": 234.09 }, { "smiles": "C1=CC=C(C=C1)CCON=C(N)N", "cid": 15896, "name": "Compound_15896", "mw": 179.22 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)N", "cid": 15897, "name": "Compound_15897", "mw": 203.21 }, { "smiles": "CCC1(CN(C1=O)C)C2=CC=CC=C2", "cid": 15898, "name": "Compound_15898", "mw": 189.26 }, { "smiles": "CC(C)(C)S(=O)(=O)C(C)(C)C", "cid": 15899, "name": "Compound_15899", "mw": 178.3 }, { "smiles": "CCCCCCCCCCCCOS(=O)(=O)C1=CC=CC=C1", "cid": 15900, "name": "Compound_15900", "mw": 326.5 }, { "smiles": "CC(C)CC(=O)C(C)C", "cid": 15901, "name": "Compound_15901", "mw": 128.21 }, { "smiles": "C(=C(Cl)Cl)(C(Cl)(Cl)Cl)Cl", "cid": 15902, "name": "Compound_15902", "mw": 248.75 }, { "smiles": "C1C(O1)CCC2CO2", "cid": 15903, "name": "Compound_15903", "mw": 114.14 }, { "smiles": "CC(=O)N1CCCCCC1=O", "cid": 15904, "name": "Compound_15904", "mw": 155.2 }, { "smiles": "CC(=C)C(=O)OCCCl", "cid": 15905, "name": "Compound_15905", "mw": 148.59 }, { "smiles": "C(CSSCCO)O", "cid": 15906, "name": "Compound_15906", "mw": 154.26 }, { "smiles": "C1=CC(=CC=C1OCCO)Cl", "cid": 15907, "name": "Compound_15907", "mw": 172.61 }, { "smiles": "CCN=C=NCCCN(C)C", "cid": 15908, "name": "Compound_15908", "mw": 155.25 }, { "smiles": "CC(=O)C=CC1=CC=CC=C1", "cid": 15909, "name": "Compound_15909", "mw": 146.19 }, { "smiles": "C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl", "cid": 15910, "name": "Compound_15910", "mw": 265.91 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC=N2)C3=CC=CC=C3", "cid": 15912, "name": "Compound_15912", "mw": 233.27 }, { "smiles": "C[N+](C)(C)C1=CC=CC=C1.[OH-]", "cid": 15913, "name": "Compound_15913", "mw": 153.22 }, { "smiles": "CC[NH+](CC)CCN1C(=CC(=CC(C1=O)C)C)C.[Cl-]", "cid": 15915, "name": "Compound_15915", "mw": 286.85 }, { "smiles": "CCN(CC)CCN1C(=CC(=CC(C1=O)C)C)C", "cid": 15916, "name": "Compound_15916", "mw": 250.39 }, { "smiles": "CC1C2=CC(=C(C=C2CC[NH+]1CCCCC3=CC=C(C=C3)Cl)OC)OC.C(=O)(C(=O)[O-])O", "cid": 15917, "name": "Compound_15917", "mw": 463.96 }, { "smiles": "CC1C2=CC(=C(C=C2CCN1CCCCC3=CC=C(C=C3)Cl)OC)OC", "cid": 15918, "name": "Compound_15918", "mw": 373.92 }, { "smiles": "CC1C=C(C=C(N(C1=O)CC(C)[NH+]2CCCC2)C)C.[Cl-]", "cid": 15919, "name": "Compound_15919", "mw": 298.86 }, { "smiles": "CC1C=C(C=C(N(C1=O)CC(C)N2CCCC2)C)C", "cid": 15920, "name": "Compound_15920", "mw": 262.4 }, { "smiles": "CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C", "cid": 15921, "name": "Compound_15921", "mw": 454.74 }, { "smiles": "C1=COC(=C1)C=CC(=O)NN(CCCl)CCCl", "cid": 15922, "name": "Compound_15922", "mw": 277.15 }, { "smiles": "C1=COC(=C1)C(=O)N(CCCl)CCCl", "cid": 15923, "name": "Compound_15923", "mw": 236.1 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C(=O)N(CCCl)CCCl", "cid": 15925, "name": "Compound_15925", "mw": 281.09 }, { "smiles": "CC[N+]1=CC=CC=C1.[Br-]", "cid": 15927, "name": "Compound_15927", "mw": 188.07 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CC#CCN(CC)CC)CC#CCN(CC)CC)C2=CC=CC=C2.Cl.Cl", "cid": 15930, "name": "Compound_15930", "mw": 551.56 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CC#CCN(CC)CC)CC#CCN(CC)CC)C2=CC=CC=C2", "cid": 15931, "name": "Compound_15931", "mw": 478.64 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC#CC[NH+](CC)CC.[Cl-]", "cid": 15932, "name": "Compound_15932", "mw": 315.8 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC#CCN(CC)CC", "cid": 15933, "name": "Compound_15933", "mw": 279.34 }, { "smiles": "CC[NH+](CC)CCNS(=O)(=O)C1=CC=C(C=C1)NC(=O)C.[Cl-]", "cid": 15934, "name": "Compound_15934", "mw": 349.88 }, { "smiles": "CCN(CC)CCNS(=O)(=O)C1=CC=C(C=C1)NC(=O)C", "cid": 15935, "name": "Compound_15935", "mw": 313.42 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCC2C[NH2+]CCO2.[Cl-]", "cid": 15936, "name": "Compound_15936", "mw": 363.87 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCC2CNCCO2", "cid": 15937, "name": "Compound_15937", "mw": 327.41 }, { "smiles": "C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]", "cid": 15938, "name": "Compound_15938", "mw": 257.16 }, { "smiles": "CC[N+](C)(CC)CCNC(=O)C1=CC=CC=C1N.[Br-]", "cid": 15940, "name": "Compound_15940", "mw": 330.27 }, { "smiles": "CC[NH+](CC)CCNC(=O)C1=CC=CC=C1[N+](=O)[O-].[Cl-]", "cid": 15942, "name": "Compound_15942", "mw": 301.77 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC=CC=C1[N+](=O)[O-]", "cid": 15943, "name": "Compound_15943", "mw": 265.31 }, { "smiles": "CC[NH+](CC)CCNC(=O)C1=CC=CC=C1NC(=O)OC(C)C.[Cl-]", "cid": 15944, "name": "Compound_15944", "mw": 357.88 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC=CC=C1NC(=O)OC(C)C", "cid": 15945, "name": "Compound_15945", "mw": 321.42 }, { "smiles": "CN1CNC(=O)NC1", "cid": 15947, "name": "Compound_15947", "mw": 115.14 }, { "smiles": "C[C@@]1(CC2C3CCC4=CC(=O)CCC4C3CCC2([C@H]1O)C)O", "cid": 15948, "name": "Compound_15948", "mw": 304.43 }, { "smiles": "C[SiH](C1=CC=CO1)C2=CC=CO2", "cid": 15949, "name": "Compound_15949", "mw": 178.26 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)NC(C)C)Cl", "cid": 15950, "name": "Compound_15950", "mw": 243.74 }, { "smiles": "CCNC1=NC(=NC(=N1)Cl)N(CC)CC", "cid": 15951, "name": "Compound_15951", "mw": 229.71 }, { "smiles": "CCS(=O)(=O)OC", "cid": 15952, "name": "Compound_15952", "mw": 124.16 }, { "smiles": "CCCCOS(=O)(=O)C", "cid": 15953, "name": "Compound_15953", "mw": 152.21 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Sn+2]", "cid": 15954, "name": "Compound_15954", "mw": 681.63 }, { "smiles": "CCOC(=O)NC1=C(C2=C(C3=C(C2)C=C(C=C3)Cl)C(=C1Cl)Cl)Cl", "cid": 15955, "name": "Compound_15955", "mw": 391.08 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OC", "cid": 15956, "name": "Compound_15956", "mw": 226.23 }, { "smiles": "C1=CC=C(C=C1)C=CC2=NC(=O)NC(=O)N2", "cid": 15957, "name": "Compound_15957", "mw": 215.21 }, { "smiles": "CSC1=NC(=O)NC(=N1)C2=CC=CC=C2", "cid": 15961, "name": "Compound_15961", "mw": 219.27 }, { "smiles": "CCCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", "cid": 15963, "name": "Compound_15963", "mw": 291.17 }, { "smiles": "CCCCCCOC(=O)COC1=CC(=CC(=C1)Cl)Cl", "cid": 15964, "name": "Compound_15964", "mw": 305.2 }, { "smiles": "C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N", "cid": 15965, "name": "Compound_15965", "mw": 241.46 }, { "smiles": "CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C)[N+](=O)[O-]", "cid": 15966, "name": "Compound_15966", "mw": 281.31 }, { "smiles": "CC1=CC(=C(C(=C1)C(C)(C)C)OC(=O)NC)C(C)(C)C", "cid": 15967, "name": "Compound_15967", "mw": 277.41 }, { "smiles": "COC(=O)NC1=CC(=C(C=C1)Cl)Cl", "cid": 15969, "name": "Compound_15969", "mw": 220.06 }, { "smiles": "C1=CSC(=C1)CC(=O)O", "cid": 15970, "name": "Compound_15970", "mw": 142.18 }, { "smiles": "C1=CC(=CC=C1OC2=NC(=NC(=N2)OC3=CC=C(C=C3)Cl)OC4=CC=C(C=C4)Cl)Cl", "cid": 15971, "name": "Compound_15971", "mw": 460.7 }, { "smiles": "CC1=CC(=CC=C1)OC2=NC(=NC(=N2)OC3=CC=CC(=C3)C)OC4=CC=CC(=C4)C", "cid": 15972, "name": "Compound_15972", "mw": 399.45 }, { "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)OC3=CC=CC=C3)OC4=CC=CC=C4", "cid": 15973, "name": "Compound_15973", "mw": 357.37 }, { "smiles": "C1CC(NC1)CCC2=CNC3=C2C=C(C=C3)O", "cid": 15975, "name": "Compound_15975", "mw": 230.31 }, { "smiles": "CCCCCCCCCCCC[NH+](C)C.CC(=O)[O-]", "cid": 15976, "name": "Compound_15976", "mw": 273.46 }, { "smiles": "CC1=COC(CC1)(C)C=O", "cid": 15977, "name": "Compound_15977", "mw": 140.18 }, { "smiles": "CCCC[Pb](CCCC)(CCCC)CCCC", "cid": 15978, "name": "Compound_15978", "mw": 435.66 }, { "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)C", "cid": 15979, "name": "Compound_15979", "mw": 268.53 }, { "smiles": "C1=CC=C(C=C1)C(CCNC2=CC=CC=[NH+]2)O.[Cl-]", "cid": 15980, "name": "Compound_15980", "mw": 264.76 }, { "smiles": "C1=CC=C(C=C1)C(CCNC2=CC=CC=N2)O", "cid": 15981, "name": "Compound_15981", "mw": 228.3 }, { "smiles": "CCCC(=O)NC1=C(C=C(C(=C1I)C=C(CC)C(=O)O)I)I", "cid": 15985, "name": "Compound_15985", "mw": 639.01 }, { "smiles": "C1C(COC(O1)C2=CC=CC=C2)(COC(=O)N)COC(=O)N", "cid": 15986, "name": "Compound_15986", "mw": 310.31 }, { "smiles": "C[C@@]12[C@H](CC[C@@]1(C3CC[C@@]4(C[C@H](CC[C@@]4(C3C[C@H]2O)CO)O)O)O)C5=CC(=O)OC5", "cid": 15987, "name": "Compound_15987", "mw": 422.52 }, { "smiles": "CN1C2CCCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 15988, "name": "Compound_15988", "mw": 321.46 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)OCCN3C4CCCC3CCC4)O", "cid": 15989, "name": "Compound_15989", "mw": 393.53 }, { "smiles": "CN1C2CCCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", "cid": 15990, "name": "Compound_15990", "mw": 365.47 }, { "smiles": "CN1C2CCCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)Cl", "cid": 15991, "name": "Compound_15991", "mw": 383.92 }, { "smiles": "C1CC2CC(CC(C1)N2CC3=CC=CC=C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O", "cid": 15992, "name": "Compound_15992", "mw": 441.57 }, { "smiles": "C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O", "cid": 15993, "name": "Compound_15993", "mw": 491.18 }, { "smiles": "C1=CC2=C(C=CC=C2S(=O)(=O)Cl)C(=C1)S(=O)(=O)Cl", "cid": 15994, "name": "Compound_15994", "mw": 325.19 }, { "smiles": "CCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 15995, "name": "Compound_15995", "mw": 283.54 }, { "smiles": "CCCCCCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", "cid": 15996, "name": "Compound_15996", "mw": 333.25 }, { "smiles": "CCCCOCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", "cid": 15997, "name": "Compound_15997", "mw": 335.23 }, { "smiles": "CCCCC(CC)COC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 15998, "name": "Compound_15998", "mw": 367.7 }, { "smiles": "CCCCOCCCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 15999, "name": "Compound_15999", "mw": 369.67 }, { "smiles": "CCCCOCCOCCCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 16000, "name": "Compound_16000", "mw": 413.72 }, { "smiles": "CCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", "cid": 16001, "name": "Compound_16001", "mw": 263.12 }, { "smiles": "CCCCOCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", "cid": 16002, "name": "Compound_16002", "mw": 321.2 }, { "smiles": "CCCN(CCC)C(=O)SCCC", "cid": 16003, "name": "Compound_16003", "mw": 203.35 }, { "smiles": "C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl", "cid": 16004, "name": "Compound_16004", "mw": 230.91 }, { "smiles": "COC(=O)COC1=CC=CC2=CC=CC=C21", "cid": 16006, "name": "Compound_16006", "mw": 216.24 }, { "smiles": "CNC(=O)NC1=NC2=CC=CC=C2S1", "cid": 16007, "name": "Compound_16007", "mw": 207.26 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C#N", "cid": 16008, "name": "Compound_16008", "mw": 227.56 }, { "smiles": "CC(C)(C)OOC(=O)C=CC(=O)O", "cid": 16009, "name": "Compound_16009", "mw": 188.18 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)N=NN(C)C", "cid": 16010, "name": "Compound_16010", "mw": 206.25 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O", "cid": 16012, "name": "Compound_16012", "mw": 328.35 }, { "smiles": "C1=CC(=CC=C1N=NC2=C(NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]", "cid": 16013, "name": "Compound_16013", "mw": 534.37 }, { "smiles": "C1=CC(=CC=C1N=NC2=C(NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)O", "cid": 16014, "name": "Compound_16014", "mw": 468.43 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]", "cid": 16015, "name": "Compound_16015", "mw": 452.38 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)O)S(=O)(=O)O)O", "cid": 16016, "name": "Compound_16016", "mw": 408.41 }, { "smiles": "C1=CC=C(C=C1)NN=C2C(=CC3=C(C2=O)C(=N)C(=NNC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)C(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", "cid": 16018, "name": "Compound_16018", "mw": 781.74 }, { "smiles": "C1=CC=C(C=C1)NN=C2C(=CC3=C(C2=O)C(=N)C(=NNC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)C(=C3)S(=O)(=O)O)S(=O)(=O)O", "cid": 16019, "name": "Compound_16019", "mw": 737.78 }, { "smiles": "CC(=O)C1=CC=CC=C1OCC(CO)O", "cid": 16020, "name": "Compound_16020", "mw": 210.23 }, { "smiles": "CCC1(CCCCC1)O", "cid": 16021, "name": "Compound_16021", "mw": 128.22 }, { "smiles": "C1=C(C(=CC(=C1Cl)Br)Cl)O", "cid": 16022, "name": "Compound_16022", "mw": 241.9 }, { "smiles": "C1=C(C=C(C(=C1CC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl", "cid": 16023, "name": "Compound_16023", "mw": 338.02 }, { "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)Br", "cid": 16024, "name": "Compound_16024", "mw": 245.12 }, { "smiles": "CCC(C(=O)OC1=C(C=CC=C1OC)OC)[NH+](CC)CC.[Cl-]", "cid": 16025, "name": "Compound_16025", "mw": 331.84 }, { "smiles": "CCC(C(=O)OC1=C(C=CC=C1OC)OC)N(CC)CC", "cid": 16026, "name": "Compound_16026", "mw": 295.38 }, { "smiles": "CCCC[N+](CCCC)(CCCC)CCCC.[N+](=O)([O-])[O-]", "cid": 16027, "name": "Compound_16027", "mw": 304.47 }, { "smiles": "CCCC#CCCC", "cid": 16029, "name": "Compound_16029", "mw": 110.2 }, { "smiles": "CCCCC#CCCCC", "cid": 16030, "name": "Compound_16030", "mw": 138.25 }, { "smiles": "CCN(CC)CCS.Cl", "cid": 16031, "name": "Compound_16031", "mw": 169.72 }, { "smiles": "CCN(CC)CCS", "cid": 16032, "name": "Compound_16032", "mw": 133.26 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2O", "cid": 16033, "name": "Compound_16033", "mw": 248.37 }, { "smiles": "CNC(=O)OC1=CC=CC=C1", "cid": 16034, "name": "Compound_16034", "mw": 151.16 }, { "smiles": "C(CCl)N=C=O", "cid": 16035, "name": "Compound_16035", "mw": 105.52 }, { "smiles": "C1CCC(CC1)C2=CC(=CC=C2)O", "cid": 16036, "name": "Compound_16036", "mw": 176.26 }, { "smiles": "CC(CC1=CC=C(C=C1)O)[NH2+]CC(C2=CC(=CC(=C2)O)O)O.[Br-]", "cid": 16037, "name": "Compound_16037", "mw": 384.27 }, { "smiles": "CCCC1(CC[NH+](C1)CCC2=CC=C(C=C2)[NH3+])C3=CC(=CC=C3)OC.[Cl-].[Cl-]", "cid": 16038, "name": "Compound_16038", "mw": 411.42 }, { "smiles": "CCCC1(CCN(C1)CCC2=CC=C(C=C2)N)C3=CC(=CC=C3)OC", "cid": 16039, "name": "Compound_16039", "mw": 338.5 }, { "smiles": "CC(C)C1=CC2=C(CC1)C3(CCCC(C3CC2)(C)C(=O)O)C", "cid": 16040, "name": "Compound_16040", "mw": 302.46 }, { "smiles": "C(C(C(CO)Br)Br)O", "cid": 16041, "name": "Compound_16041", "mw": 247.91 }, { "smiles": "C([C@H]([C@H](CBr)O)O)Br", "cid": 16042, "name": "Compound_16042", "mw": 247.91 }, { "smiles": "CC(C)(C)C1=C(C=CC(=C1)O)O", "cid": 16043, "name": "Compound_16043", "mw": 166.22 }, { "smiles": "CC[NH+](CC)CCC1=[NH+]C(=[NH+]O1)C2=CC=CC=C2.[O-]P(=O)([O-])[O-]", "cid": 16044, "name": "Compound_16044", "mw": 343.32 }, { "smiles": "CC[NH+](CC)CCC1=NC(=NO1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O", "cid": 16045, "name": "Compound_16045", "mw": 437.45 }, { "smiles": "CC(CCC1=CC=CC=C1)C(=O)O", "cid": 16046, "name": "Compound_16046", "mw": 178.23 }, { "smiles": "CC(CC(=O)O)Cl", "cid": 16048, "name": "Compound_16048", "mw": 122.55 }, { "smiles": "C[NH+]1CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 16050, "name": "Compound_16050", "mw": 345.87 }, { "smiles": "CN1CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 16051, "name": "Compound_16051", "mw": 309.41 }, { "smiles": "C1=CC(=CC=C1C(CC(=O)O)N)N(CCCl)CCCl", "cid": 16052, "name": "Compound_16052", "mw": 305.2 }, { "smiles": "C1C2=C(C=CC(=C2)N)C3=C1C=C(C=C3)O", "cid": 16053, "name": "Compound_16053", "mw": 197.24 }, { "smiles": "C1=CC2=C(C=CN2)C=C1O", "cid": 16054, "name": "Compound_16054", "mw": 133.15 }, { "smiles": "CS(=O)(=O)OCC=CCOS(=O)(=O)C", "cid": 16055, "name": "Compound_16055", "mw": 244.29 }, { "smiles": "C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C#N", "cid": 16057, "name": "Compound_16057", "mw": 265.91 }, { "smiles": "C1C(O1)COCCOCCOCCOCC2CO2", "cid": 16058, "name": "Compound_16058", "mw": 262.3 }, { "smiles": "CC1(COC1=O)C", "cid": 16059, "name": "Compound_16059", "mw": 100.12 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(=NO)C", "cid": 16060, "name": "Compound_16060", "mw": 250.34 }, { "smiles": "CC(=NO)C1=CC=CS1", "cid": 16061, "name": "Compound_16061", "mw": 141.19 }, { "smiles": "C[NH+](C)CCN1C(=O)C[NH+]=C(C2=C1C=CC(=C2)C(F)(F)F)C3=CC=CC=C3.[Cl-].[Cl-]", "cid": 16062, "name": "Compound_16062", "mw": 448.32 }, { "smiles": "CCCCCCCCCCCC(CC(=O)O)O", "cid": 16064, "name": "Compound_16064", "mw": 244.37 }, { "smiles": "CC(=O)[C@]1(CC[C@@H]2C1(CC[C@H]3C2C=C(C4=CC(=O)CCC34C)Cl)C)O", "cid": 16065, "name": "Compound_16065", "mw": 362.9 }, { "smiles": "CCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCC", "cid": 16066, "name": "Compound_16066", "mw": 278.35 }, { "smiles": "C[C@@]1(CCC2C1(CCC3C2CCC4C3CCC(=O)C4)C)O", "cid": 16067, "name": "Compound_16067", "mw": 290.45 }, { "smiles": "CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C2=O)C=CC=C3OC(=O)C", "cid": 16068, "name": "Compound_16068", "mw": 324.29 }, { "smiles": "C1=CC(=CC=C1O)OC2=CC=C(C=C2)O", "cid": 16069, "name": "Compound_16069", "mw": 202.21 }, { "smiles": "C(CN(CCN)CCO)N", "cid": 16070, "name": "Compound_16070", "mw": 147.22 }, { "smiles": "C1CC2CC1CCC2O", "cid": 16071, "name": "Compound_16071", "mw": 126.2 }, { "smiles": "CNC(=O)OCC1=CC(=C(C=C1)Cl)Cl", "cid": 16072, "name": "Compound_16072", "mw": 234.08 }, { "smiles": "CC(C#C)OC(=O)NC1=CC(=CC=C1)Cl", "cid": 16073, "name": "Compound_16073", "mw": 223.66 }, { "smiles": "C1=CC(=CC=C1NC(=O)N)Br", "cid": 16074, "name": "Compound_16074", "mw": 215.05 }, { "smiles": "C1=CC(=CC(=C1)Cl)NC(=O)N", "cid": 16075, "name": "Compound_16075", "mw": 170.6 }, { "smiles": "C1=C(C(=O)C(=C(N1)Cl)Cl)Cl", "cid": 16076, "name": "Compound_16076", "mw": 198.44 }, { "smiles": "CC1(C2CCC1(C(=O)NC2=O)C)C", "cid": 16077, "name": "Compound_16077", "mw": 181.23 }, { "smiles": "CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O", "cid": 16078, "name": "Compound_16078", "mw": 314.47 }, { "smiles": "CC[NH+](CC)CCN1C(=O)C[NH2+]C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.[Cl-].[Cl-]", "cid": 16079, "name": "Compound_16079", "mw": 462.82 }, { "smiles": "CCN(CC)CCN1C(=O)CNC(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F", "cid": 16080, "name": "Compound_16080", "mw": 389.9 }, { "smiles": "CCNC1=NC(=NC(=N1)C2=CC=CC=C2)NCC", "cid": 16081, "name": "Compound_16081", "mw": 243.31 }, { "smiles": "CNC1=NC(=NC(=N1)C2=CC=CC=C2)Cl", "cid": 16082, "name": "Compound_16082", "mw": 220.66 }, { "smiles": "CC1=NC(=NC(=N1)Cl)Cl", "cid": 16083, "name": "Compound_16083", "mw": 164.0 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC=CC=C3)NC4=CC=CC=C4", "cid": 16084, "name": "Compound_16084", "mw": 354.42 }, { "smiles": "CC1=NC(=NC(=N1)NC)NC", "cid": 16085, "name": "Compound_16085", "mw": 153.19 }, { "smiles": "CCNC1=NC(=NC(=N1)C)NCC", "cid": 16086, "name": "Compound_16086", "mw": 181.24 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)OC3=CC=CC=C3)OC4=CC=CC=C4", "cid": 16087, "name": "Compound_16087", "mw": 356.39 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)Cl)NC3=CC=CC=C3", "cid": 16088, "name": "Compound_16088", "mw": 297.75 }, { "smiles": "CCC1=CC=CC=C1Br", "cid": 16089, "name": "Compound_16089", "mw": 185.06 }, { "smiles": "CCCCCC(C)Br", "cid": 16090, "name": "Compound_16090", "mw": 179.1 }, { "smiles": "CCCCC(CC)Br", "cid": 16091, "name": "Compound_16091", "mw": 179.1 }, { "smiles": "CC[NH+](CC)CCSC1=NC2=CC=CC=C2O1.[Cl-]", "cid": 16092, "name": "Compound_16092", "mw": 286.83 }, { "smiles": "CCN(CC)CCSC1=NC2=CC=CC=C2O1", "cid": 16093, "name": "Compound_16093", "mw": 250.37 }, { "smiles": "CCN(CC1=CC=CC=C1)C(=N)N.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 16094, "name": "Compound_16094", "mw": 327.34 }, { "smiles": "CCN(CC1=CC=CC=C1)C(=N)N", "cid": 16095, "name": "Compound_16095", "mw": 177.25 }, { "smiles": "CC1=C(C=CC=C1[N+](=O)[O-])C(=O)O", "cid": 16096, "name": "Compound_16096", "mw": 181.15 }, { "smiles": "CC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O", "cid": 16097, "name": "Compound_16097", "mw": 181.15 }, { "smiles": "C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].[Al+3]", "cid": 16098, "name": "Compound_16098", "mw": 393.29 }, { "smiles": "C1CCN(C1)CC(=O)C=C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 16101, "name": "Compound_16101", "mw": 291.39 }, { "smiles": "CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=CC=CC=C42", "cid": 16103, "name": "Compound_16103", "mw": 292.39 }, { "smiles": "CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=C(C=C4)Cl", "cid": 16104, "name": "Compound_16104", "mw": 326.83 }, { "smiles": "CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=CC=CC=C42", "cid": 16105, "name": "Compound_16105", "mw": 309.44 }, { "smiles": "CN1CCN(CC1)C2=NC3=CC=CC=C3CC4=CC=CC=C42", "cid": 16106, "name": "Compound_16106", "mw": 291.4 }, { "smiles": "CC(C)(CO)C(C(=O)NCCC(C(=O)O)O)O", "cid": 16107, "name": "Compound_16107", "mw": 249.26 }, { "smiles": "CC(C)(CO)C(C(=O)NCC(CC(=O)O)O)O", "cid": 16108, "name": "Compound_16108", "mw": 249.26 }, { "smiles": "C[N+](C)(C)CCCOP(=O)(C)F.[I-]", "cid": 16109, "name": "Compound_16109", "mw": 325.1 }, { "smiles": "C1CN1P(=O)(NC(=O)OCC2=CC=CC=C2)N3CC3", "cid": 16111, "name": "Compound_16111", "mw": 281.25 }, { "smiles": "C[NH+]1CCC[NH+](CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.[Cl-].[Cl-]", "cid": 16114, "name": "Compound_16114", "mw": 387.78 }, { "smiles": "CN(C)C(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl", "cid": 16115, "name": "Compound_16115", "mw": 290.75 }, { "smiles": "CC1CCCCC1NC(=O)NC2=CC=CC=C2", "cid": 16116, "name": "Compound_16116", "mw": 232.33 }, { "smiles": "C1=C(C2=NSN=C2C(=C1Cl)Cl)Cl", "cid": 16117, "name": "Compound_16117", "mw": 239.51 }, { "smiles": "CS(=N)(=O)CCC(C(=O)O)N", "cid": 16118, "name": "Compound_16118", "mw": 180.23 }, { "smiles": "CCCC[Sn](CCCC)(CCCC)F", "cid": 16120, "name": "Compound_16120", "mw": 309.06 }, { "smiles": "C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[I-].[I-]", "cid": 16121, "name": "Compound_16121", "mw": 440.07 }, { "smiles": "[C-]#[N+]C1=CC=CC2=CC=CC=C21", "cid": 16122, "name": "Compound_16122", "mw": 153.18 }, { "smiles": "C(P(=O)(O)O)P(=O)(O)O", "cid": 16124, "name": "Compound_16124", "mw": 176.0 }, { "smiles": "COC1=C(C=CC(=C1)Cl)Cl", "cid": 16125, "name": "Compound_16125", "mw": 177.03 }, { "smiles": "COC1=C(C(=CC=C1)Cl)Cl", "cid": 16126, "name": "Compound_16126", "mw": 177.03 }, { "smiles": "COC1=C(C=CC=C1Cl)Cl", "cid": 16127, "name": "Compound_16127", "mw": 177.03 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)OCC[NH+](CCO)CCO.[Cl-]", "cid": 16128, "name": "Compound_16128", "mw": 379.88 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)OCCN(CCO)CCO", "cid": 16129, "name": "Compound_16129", "mw": 343.42 }, { "smiles": "CC[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", "cid": 16130, "name": "Compound_16130", "mw": 377.91 }, { "smiles": "CCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", "cid": 16131, "name": "Compound_16131", "mw": 341.45 }, { "smiles": "CCC1=NC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)CC", "cid": 16132, "name": "Compound_16132", "mw": 307.38 }, { "smiles": "C1=CC(=CC=C1N=C=S)Br", "cid": 16133, "name": "Compound_16133", "mw": 214.09 }, { "smiles": "CN(C)C1=NC(=NC(=N1)N)N", "cid": 16134, "name": "Compound_16134", "mw": 154.18 }, { "smiles": "CC(=C)C(=O)OCC(C)(C)COC(=O)C(=C)C", "cid": 16135, "name": "Compound_16135", "mw": 240.3 }, { "smiles": "CCCC(C)(C)C1=CC=CC=C1", "cid": 16136, "name": "Compound_16136", "mw": 162.28 }, { "smiles": "CC1(CCCC2=CC=CC=C21)C", "cid": 16137, "name": "Compound_16137", "mw": 160.26 }, { "smiles": "CC1CC2C(O2)CC1COC(=O)CCCCC(=O)OCC3CC4C(O4)CC3C", "cid": 16138, "name": "Compound_16138", "mw": 394.51 }, { "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C=CC=C3O", "cid": 16139, "name": "Compound_16139", "mw": 196.2 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#CC#C)O)CCC4=C3C=CC(=C4)OC", "cid": 16140, "name": "Compound_16140", "mw": 334.46 }, { "smiles": "CCC(=O)O[C@H]1CCC2C3CCC4([C@H](CCC4C3CCC2=C1)OC(=O)CC)C", "cid": 16141, "name": "Compound_16141", "mw": 388.55 }, { "smiles": "C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O", "cid": 16142, "name": "Compound_16142", "mw": 532.63 }, { "smiles": "CCCCCCCC1=CC=C(C=C1)O", "cid": 16143, "name": "Compound_16143", "mw": 192.3 }, { "smiles": "CC(C)(CO)C(C(=O)NCCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCCC(=O)[O-])O.[Ca+2]", "cid": 16144, "name": "Compound_16144", "mw": 504.59 }, { "smiles": "C1CC2CCC1C[NH+](C2)CCCl.[Cl-]", "cid": 16145, "name": "Compound_16145", "mw": 224.17 }, { "smiles": "C1CC2CCC1CN(C2)CCCl", "cid": 16146, "name": "Compound_16146", "mw": 187.71 }, { "smiles": "C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COP(=O)([O-])[O-])CCC5=CC(=O)C=C[C@@]53C)F)O.[Na+].[Na+]", "cid": 16147, "name": "Compound_16147", "mw": 558.45 }, { "smiles": "CCCCCCC1=CC2=C(C=C1)C=C(C=C2)O", "cid": 16149, "name": "Compound_16149", "mw": 228.34 }, { "smiles": "C1=CC=C(C=C1)C(C(Cl)(Cl)Cl)O", "cid": 16150, "name": "Compound_16150", "mw": 225.5 }, { "smiles": "CCCCCCCCOC(=O)NC1=CC=CC=C1C(=O)NCC[NH+](CC)CC.[Cl-]", "cid": 16151, "name": "Compound_16151", "mw": 428.02 }, { "smiles": "CCCCCCCCOC(=O)NC1=CC=CC=C1C(=O)NCCN(CC)CC", "cid": 16152, "name": "Compound_16152", "mw": 391.56 }, { "smiles": "CCN1CCCC1COC(=O)C(C2CCCC2)(C3=CC=CC=C3)O.Cl", "cid": 16153, "name": "Compound_16153", "mw": 367.92 }, { "smiles": "CCN1CCCC1COC(=O)C(C2CCCC2)(C3=CC=CC=C3)O", "cid": 16154, "name": "Compound_16154", "mw": 331.46 }, { "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[K+].[K+]", "cid": 16156, "name": "Compound_16156", "mw": 368.42 }, { "smiles": "C1=CC=C(C=C1)N=C(N)N", "cid": 16157, "name": "Compound_16157", "mw": 135.17 }, { "smiles": "C[C@@H]1C[C@H]2C3C[C@@H](C4=CC(=O)C=CC4([C@]3([C@H](CC2([C@]1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C)F", "cid": 16158, "name": "Compound_16158", "mw": 494.58 }, { "smiles": "C1CC2CCCC(C1)N2CCOC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", "cid": 16159, "name": "Compound_16159", "mw": 379.5 }, { "smiles": "C1CC2CCCC(C1)N2CCCOC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", "cid": 16160, "name": "Compound_16160", "mw": 393.53 }, { "smiles": "C(CCl)[NH2+]CCBr.[Br-]", "cid": 16163, "name": "Compound_16163", "mw": 267.39 }, { "smiles": "C(CCl)NCCBr", "cid": 16164, "name": "Compound_16164", "mw": 186.48 }, { "smiles": "C[NH+](CCCl)CCBr.[Br-]", "cid": 16165, "name": "Compound_16165", "mw": 281.42 }, { "smiles": "CN(CCCl)CCBr", "cid": 16166, "name": "Compound_16166", "mw": 200.51 }, { "smiles": "CCN1CCN(C1=O)C2=CC=CC=C2", "cid": 16168, "name": "Compound_16168", "mw": 190.25 }, { "smiles": "CC1C2=CC(=C(C=C2CCN1CC3=CC=C(C=C3)Cl)OC)OC", "cid": 16170, "name": "Compound_16170", "mw": 331.84 }, { "smiles": "CC1C2=CC(=C(C=C2CCN1CCCC3=CC=C(C=C3)Cl)OC)OC", "cid": 16172, "name": "Compound_16172", "mw": 359.9 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3OC2=O", "cid": 16173, "name": "Compound_16173", "mw": 196.2 }, { "smiles": "CN1CCC(N=C1N)CC(=O)NC2C=CC(OC2C(=O)O)N3C=CC(=NC3=O)N", "cid": 16174, "name": "Compound_16174", "mw": 405.42 }, { "smiles": "CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3C(=O)OC", "cid": 16175, "name": "Compound_16175", "mw": 294.31 }, { "smiles": "C1=CC2=C(C(=C(C=C2C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])O)N.[Na+].[Na+]", "cid": 16176, "name": "Compound_16176", "mw": 363.28 }, { "smiles": "C1=CC2=C(C(=C(C=C2C=C1S(=O)(=O)O)S(=O)(=O)O)O)N", "cid": 16177, "name": "Compound_16177", "mw": 319.32 }, { "smiles": "C1=CC=C(C=C1)CC2=NC3=CC=CC=C3O2", "cid": 16179, "name": "Compound_16179", "mw": 209.25 }, { "smiles": "CNC.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O", "cid": 16180, "name": "Compound_16180", "mw": 266.12 }, { "smiles": "CCSC(=O)N(CC(C)C)CC(C)C", "cid": 16181, "name": "Compound_16181", "mw": 217.38 }, { "smiles": "CCN(CC)CC.C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O", "cid": 16182, "name": "Compound_16182", "mw": 356.68 }, { "smiles": "C1=CC(=C(C(=C1)Cl)C(=O)N)Cl", "cid": 16183, "name": "Compound_16183", "mw": 190.03 }, { "smiles": "CNCCC1=CNC2=C1C=C(C=C2)OC", "cid": 16184, "name": "Compound_16184", "mw": 204.27 }, { "smiles": "C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#CC#C)O)C)O", "cid": 16187, "name": "Compound_16187", "mw": 338.49 }, { "smiles": "CC12CCC3C(C1CC[C@]2(C#CC#C)O)CCC4=CC(=O)CCC34", "cid": 16188, "name": "Compound_16188", "mw": 322.45 }, { "smiles": "CC12CCC3C(C1CC[C@]2(C#CC#C)O)CCC4=C3CCC(=O)C4", "cid": 16189, "name": "Compound_16189", "mw": 322.45 }, { "smiles": "CC12CCC3C(C1CC[C@]2(C#CC#C)O)CCC4=C3C=CC(=C4)O", "cid": 16190, "name": "Compound_16190", "mw": 320.43 }, { "smiles": "CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=CC=CC=C45)CO)C.[Cl-]", "cid": 16191, "name": "Compound_16191", "mw": 344.89 }, { "smiles": "COC1=CC=C(C=C1)CN[NH3+].[Cl-]", "cid": 16193, "name": "Compound_16193", "mw": 188.66 }, { "smiles": "COC1=CC=C(C=C1)CNN", "cid": 16194, "name": "Compound_16194", "mw": 152.2 }, { "smiles": "C1=C(C(=C(C(=C1I)OCC(=O)O)I)O)I", "cid": 16195, "name": "Compound_16195", "mw": 545.84 }, { "smiles": "C1=C(C=C(C(=C1I)C(=O)O)I)I", "cid": 16196, "name": "Compound_16196", "mw": 499.81 }, { "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)O", "cid": 16197, "name": "Compound_16197", "mw": 212.68 }, { "smiles": "CC[NH+](CC)CC(=O)OC1=C(C=CC=C1C)C.[Cl-]", "cid": 16200, "name": "Compound_16200", "mw": 271.79 }, { "smiles": "CCN(CC)CC(=O)OC1=C(C=CC=C1C)C", "cid": 16201, "name": "Compound_16201", "mw": 235.33 }, { "smiles": "CCC[NH+](CCC)CC(=O)OC1=C(C=CC=C1C)C.[Cl-]", "cid": 16202, "name": "Compound_16202", "mw": 299.84 }, { "smiles": "CCCN(CCC)CC(=O)OC1=C(C=CC=C1C)C", "cid": 16203, "name": "Compound_16203", "mw": 263.38 }, { "smiles": "CCCC[NH+](CCCC)CC(=O)OC1=C(C=CC=C1C)C.[Cl-]", "cid": 16204, "name": "Compound_16204", "mw": 327.9 }, { "smiles": "CCCCN(CCCC)CC(=O)OC1=C(C=CC=C1C)C", "cid": 16205, "name": "Compound_16205", "mw": 291.44 }, { "smiles": "CC[NH+](CC)C(C)C(=O)OC1=C(C=CC=C1C)C.[Cl-]", "cid": 16206, "name": "Compound_16206", "mw": 285.81 }, { "smiles": "CCN(CC)C(C)C(=O)OC1=C(C=CC=C1C)C", "cid": 16207, "name": "Compound_16207", "mw": 249.35 }, { "smiles": "CC[NH+](CC)C(C)C(=O)OC1=C(C=CC=C1Cl)C.[Cl-]", "cid": 16208, "name": "Compound_16208", "mw": 306.23 }, { "smiles": "CCN(CC)C(C)C(=O)OC1=C(C=CC=C1Cl)C", "cid": 16209, "name": "Compound_16209", "mw": 269.77 }, { "smiles": "CC[NH+](CC)CC(=O)OC1=C(C=C(C=C1C)C)C.[Cl-]", "cid": 16210, "name": "Compound_16210", "mw": 285.81 }, { "smiles": "CCN(CC)CC(=O)OC1=C(C=C(C=C1C)C)C", "cid": 16211, "name": "Compound_16211", "mw": 249.35 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)O)C(=O)NCC(C2=CC=CC=C2)O", "cid": 16212, "name": "Compound_16212", "mw": 313.4 }, { "smiles": "CCCCCCCCC[NH3+].[Cl-]", "cid": 16214, "name": "Compound_16214", "mw": 179.74 }, { "smiles": "CCCCCCCCCN", "cid": 16215, "name": "Compound_16215", "mw": 143.27 }, { "smiles": "CCCCCCCC[NH3+].CC(=O)[O-]", "cid": 16216, "name": "Compound_16216", "mw": 189.3 }, { "smiles": "CCCCCCCCCCCCCCN", "cid": 16217, "name": "Compound_16217", "mw": 213.41 }, { "smiles": "CCCCCCCCCCCCCCCCC[NH+](C)C.[Cl-]", "cid": 16218, "name": "Compound_16218", "mw": 320.0 }, { "smiles": "CCCCCCCCCCCCCCCCCN(C)C", "cid": 16219, "name": "Compound_16219", "mw": 283.54 }, { "smiles": "CCCCCCCCCCCCCCCC[NH+](C)C.[Cl-]", "cid": 16220, "name": "Compound_16220", "mw": 305.98 }, { "smiles": "CCCCCCCCCCCCCCCCN(C)C", "cid": 16221, "name": "Compound_16221", "mw": 269.52 }, { "smiles": "CCCCCCCCCCCCN(C)C.Cl", "cid": 16222, "name": "Compound_16222", "mw": 249.87 }, { "smiles": "CCCCCCCC[NH+](C)C.[Cl-]", "cid": 16223, "name": "Compound_16223", "mw": 193.76 }, { "smiles": "CCCCCCCCN(C)C", "cid": 16224, "name": "Compound_16224", "mw": 157.3 }, { "smiles": "CCCCCCC[NH+](C)C.[Cl-]", "cid": 16225, "name": "Compound_16225", "mw": 179.73 }, { "smiles": "CCCCCCCN(C)C", "cid": 16226, "name": "Compound_16226", "mw": 143.27 }, { "smiles": "CCCCCCCCCCCCCCCC[NH3+].CC(=O)[O-]", "cid": 16227, "name": "Compound_16227", "mw": 301.51 }, { "smiles": "CCCCCCCCCCCC[NH3+].CC(=O)[O-]", "cid": 16228, "name": "Compound_16228", "mw": 245.41 }, { "smiles": "CCN(CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3)CCO", "cid": 16229, "name": "Compound_16229", "mw": 385.47 }, { "smiles": "C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.Cl", "cid": 16230, "name": "Compound_16230", "mw": 266.09 }, { "smiles": "C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N", "cid": 16231, "name": "Compound_16231", "mw": 229.63 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCOC(=O)CI", "cid": 16232, "name": "Compound_16232", "mw": 426.23 }, { "smiles": "CCCCN(CCCC)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 16233, "name": "Compound_16233", "mw": 308.89 }, { "smiles": "CCCCN(CCCC)C(=O)OCCN(CC)CC", "cid": 16234, "name": "Compound_16234", "mw": 272.43 }, { "smiles": "CC(C1=CC=CC=C1)(C(=O)N)O", "cid": 16235, "name": "Compound_16235", "mw": 165.19 }, { "smiles": "CCCN1C(=O)C2CC=CCC2C1=O", "cid": 16236, "name": "Compound_16236", "mw": 193.25 }, { "smiles": "CCOC(=O)CCC1=CC=CC=C1", "cid": 16237, "name": "Compound_16237", "mw": 178.23 }, { "smiles": "CC(C)C1=CC2=CC=CC=C2C=C1", "cid": 16238, "name": "Compound_16238", "mw": 170.25 }, { "smiles": "CC(C#C)O", "cid": 16239, "name": "Compound_16239", "mw": 70.09 }, { "smiles": "CCCCCCCCOC(=O)N", "cid": 16240, "name": "Compound_16240", "mw": 173.26 }, { "smiles": "CCO[Si](C)(OCC)OCC", "cid": 16241, "name": "Compound_16241", "mw": 178.3 }, { "smiles": "C1=CC(=CC=C1NC=NC2=CC=C(C=C2)Cl)Cl", "cid": 16243, "name": "Compound_16243", "mw": 265.14 }, { "smiles": "C1COCCN1C(=S)C2=CC=CC=C2", "cid": 16244, "name": "Compound_16244", "mw": 207.3 }, { "smiles": "C1COCCN1C(=S)C2=CC=CC=C2O", "cid": 16245, "name": "Compound_16245", "mw": 223.3 }, { "smiles": "C1CCN(CC1)C(=S)C2=CC=CC=C2O", "cid": 16246, "name": "Compound_16246", "mw": 221.33 }, { "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)N(C)C", "cid": 16247, "name": "Compound_16247", "mw": 208.26 }, { "smiles": "CC1=CC(=CC(=C1SC)C)OC(=O)NC", "cid": 16248, "name": "Compound_16248", "mw": 225.31 }, { "smiles": "CC1(OC(=O)CC(=O)O1)C", "cid": 16249, "name": "Compound_16249", "mw": 144.13 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2I)O", "cid": 16250, "name": "Compound_16250", "mw": 270.07 }, { "smiles": "COC1=C(C=C(C=C1)O)OC", "cid": 16251, "name": "Compound_16251", "mw": 154.16 }, { "smiles": "CC(C#C)(C(C1=CC=CC=C1)O)O", "cid": 16252, "name": "Compound_16252", "mw": 176.22 }, { "smiles": "C1(=C(N=C(N1)Br)Br)Br", "cid": 16253, "name": "Compound_16253", "mw": 304.77 }, { "smiles": "CCCCCCCC(=O)OCCC(C)C", "cid": 16255, "name": "Compound_16255", "mw": 214.35 }, { "smiles": "CCN(CC)COC(=O)C", "cid": 16256, "name": "Compound_16256", "mw": 145.2 }, { "smiles": "C1=CC(=CC(=C1)Cl)S", "cid": 16257, "name": "Compound_16257", "mw": 144.63 }, { "smiles": "C1=CC=C2C(=C1)C(=O)NC(=O)O2", "cid": 16258, "name": "Compound_16258", "mw": 163.13 }, { "smiles": "C1=CC=C(C=C1)CCCN", "cid": 16259, "name": "Compound_16259", "mw": 135.21 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NN2)C3=CC=CC=C3", "cid": 16260, "name": "Compound_16260", "mw": 221.26 }, { "smiles": "CC1=NC(=NC(=N1)NC2=CC=CC=C2)NC3=CC=CC=C3", "cid": 16261, "name": "Compound_16261", "mw": 277.33 }, { "smiles": "CNC1=NC(=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 16262, "name": "Compound_16262", "mw": 262.32 }, { "smiles": "C=CC1=CC=C(C=C1)Br", "cid": 16263, "name": "Compound_16263", "mw": 183.05 }, { "smiles": "C=CC1=CC=CC=C1Br", "cid": 16264, "name": "Compound_16264", "mw": 183.05 }, { "smiles": "CC1=CC(=C(C=C1)C)C=C", "cid": 16265, "name": "Compound_16265", "mw": 132.21 }, { "smiles": "CC1=C(C(=CC=C1)C)C=C", "cid": 16266, "name": "Compound_16266", "mw": 132.21 }, { "smiles": "CC(=O)C1=C(C=CC=C1OC)OC", "cid": 16267, "name": "Compound_16267", "mw": 180.2 }, { "smiles": "C1=CC(=C(C(=C1)Br)O)Cl", "cid": 16268, "name": "Compound_16268", "mw": 207.45 }, { "smiles": "CCCCC1CCCC1", "cid": 16269, "name": "Compound_16269", "mw": 126.24 }, { "smiles": "CCCC1CCCC1", "cid": 16270, "name": "Compound_16270", "mw": 112.22 }, { "smiles": "CC1=C(C=C(C=C1)O)[N+](=O)[O-]", "cid": 16271, "name": "Compound_16271", "mw": 153.14 }, { "smiles": "C1=CC=C(C(=C1)C#N)Br", "cid": 16272, "name": "Compound_16272", "mw": 182.02 }, { "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC3C2C[C@H]([C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O", "cid": 16273, "name": "Compound_16273", "mw": 400.52 }, { "smiles": "CC(C)CC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl", "cid": 16274, "name": "Compound_16274", "mw": 353.85 }, { "smiles": "C1CCC(CC1)C=O", "cid": 16275, "name": "Compound_16275", "mw": 112.17 }, { "smiles": "C1CC(O[C@@H]1C(=O)O)C(=O)O", "cid": 16276, "name": "Compound_16276", "mw": 160.12 }, { "smiles": "CN1C=CC=CC1=S", "cid": 16277, "name": "Compound_16277", "mw": 125.2 }, { "smiles": "CC(=O)CC(=O)N(C)C", "cid": 16278, "name": "Compound_16278", "mw": 129.16 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)N(CCI)CCI", "cid": 16279, "name": "Compound_16279", "mw": 458.08 }, { "smiles": "C1=CC(=CC=C1C(=O)O)N(CCI)CCI", "cid": 16280, "name": "Compound_16280", "mw": 445.04 }, { "smiles": "CC(=O)SC1=CC=C(C=C1)N(CCBr)CCBr", "cid": 16281, "name": "Compound_16281", "mw": 381.13 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)N(CCBr)CCBr", "cid": 16282, "name": "Compound_16282", "mw": 364.08 }, { "smiles": "C1=CC(=CC=C1C(=O)O)N(CCBr)CCBr", "cid": 16283, "name": "Compound_16283", "mw": 351.04 }, { "smiles": "C1=CC=C(C=C1)N(CCBr)CCBr", "cid": 16284, "name": "Compound_16284", "mw": 307.03 }, { "smiles": "CCN(CCCl)C1=CC=C(C=C1)C(=O)O", "cid": 16285, "name": "Compound_16285", "mw": 227.69 }, { "smiles": "C1=CC(=CC=C1C(=O)O)NCCCl", "cid": 16286, "name": "Compound_16286", "mw": 199.64 }, { "smiles": "CC(C)OC(=O)NC1=CC=C(C=C1)N(CCCl)CCCl", "cid": 16287, "name": "Compound_16287", "mw": 319.23 }, { "smiles": "C[NH+](C)CCN(CC1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 16288, "name": "Compound_16288", "mw": 290.84 }, { "smiles": "CN(C)CCC=C1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl", "cid": 16290, "name": "Compound_16290", "mw": 311.86 }, { "smiles": "CCOC(=O)C1(CCN(CC1)[NH3+])C2=CC=CC=C2.[Cl-]", "cid": 16291, "name": "Compound_16291", "mw": 284.79 }, { "smiles": "CCOC(=O)C1(CCN(CC1)N)C2=CC=CC=C2", "cid": 16292, "name": "Compound_16292", "mw": 248.33 }, { "smiles": "CCC(C)(C(=O)OCC)C(=O)OCC", "cid": 16293, "name": "Compound_16293", "mw": 202.25 }, { "smiles": "CC(C)CCC1=CC=CC=C1", "cid": 16294, "name": "Compound_16294", "mw": 148.25 }, { "smiles": "CCC(C)(C)C1=CC=CC=C1", "cid": 16295, "name": "Compound_16295", "mw": 148.25 }, { "smiles": "CCCCCOC(=O)C1=CC=CC=C1", "cid": 16296, "name": "Compound_16296", "mw": 192.26 }, { "smiles": "CCCC(=O)OCC(C)(C)C", "cid": 16297, "name": "Compound_16297", "mw": 158.24 }, { "smiles": "CCCCCOC1=CC=CC=C1", "cid": 16298, "name": "Compound_16298", "mw": 164.25 }, { "smiles": "CCCCCOC(=O)C1=CC=CC=C1O", "cid": 16299, "name": "Compound_16299", "mw": 208.26 }, { "smiles": "CCOC(=O)CCCCCC(=O)OCC", "cid": 16300, "name": "Compound_16300", "mw": 216.28 }, { "smiles": "CCOC(=O)CCCCCCC(=O)OCC", "cid": 16301, "name": "Compound_16301", "mw": 230.3 }, { "smiles": "CCC1=CC(=CC(=C1)C)CC", "cid": 16302, "name": "Compound_16302", "mw": 148.25 }, { "smiles": "CC1=CC(=C(C=C1)NC(=O)C)C", "cid": 16303, "name": "Compound_16303", "mw": 163.22 }, { "smiles": "CC1=CC(=C(C=C1)C)NC(=O)C", "cid": 16304, "name": "Compound_16304", "mw": 163.22 }, { "smiles": "C1=CC(=CC=C1OC2=CC=C(C=C2)Br)Br", "cid": 16305, "name": "Compound_16305", "mw": 328.0 }, { "smiles": "CCCCOC(=O)C(=O)OCCCC", "cid": 16306, "name": "Compound_16306", "mw": 202.25 }, { "smiles": "C1=CC(=CC(=C1)Cl)C2=CC(=CC=C2)Cl", "cid": 16307, "name": "Compound_16307", "mw": 223.1 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)Cl)Cl", "cid": 16308, "name": "Compound_16308", "mw": 223.1 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2Cl)Cl", "cid": 16309, "name": "Compound_16309", "mw": 197.06 }, { "smiles": "C1=CC2=C(C=C(C=C2)Cl)C(=C1)Cl", "cid": 16310, "name": "Compound_16310", "mw": 197.06 }, { "smiles": "C1=CC2=C(C(=C1)Cl)C(=CC=C2)Cl", "cid": 16311, "name": "Compound_16311", "mw": 197.06 }, { "smiles": "C1=CC=C2C=C(C(=CC2=C1)Cl)Cl", "cid": 16312, "name": "Compound_16312", "mw": 197.06 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=C2O)Cl)Cl", "cid": 16313, "name": "Compound_16313", "mw": 213.06 }, { "smiles": "CCCCCCCCCCI", "cid": 16314, "name": "Compound_16314", "mw": 268.18 }, { "smiles": "C=CCSSSCC=C", "cid": 16315, "name": "Compound_16315", "mw": 178.35 }, { "smiles": "CCCCCNCCCCC", "cid": 16316, "name": "Compound_16316", "mw": 157.3 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C(=O)C(=O)C4=CC=CC=C34", "cid": 16317, "name": "Compound_16317", "mw": 258.28 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "cid": 16318, "name": "Compound_16318", "mw": 498.66 }, { "smiles": "CCC(C)CCCC(C)C", "cid": 16319, "name": "Compound_16319", "mw": 142.29 }, { "smiles": "CCCCCCC(CCC)O", "cid": 16320, "name": "Compound_16320", "mw": 158.28 }, { "smiles": "C1=CC2=C(C=CC(=O)O2)C=C1Cl", "cid": 16321, "name": "Compound_16321", "mw": 180.59 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)Cl", "cid": 16322, "name": "Compound_16322", "mw": 188.66 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)Cl", "cid": 16323, "name": "Compound_16323", "mw": 188.66 }, { "smiles": "CCCC(=O)OCC=C", "cid": 16324, "name": "Compound_16324", "mw": 128.17 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)O)O", "cid": 16325, "name": "Compound_16325", "mw": 214.22 }, { "smiles": "C1=CC(=CC=C1C2=CC(=C(C=C2)N)S(=O)(=O)O)N", "cid": 16326, "name": "Compound_16326", "mw": 264.31 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(Cl)Cl", "cid": 16327, "name": "Compound_16327", "mw": 237.13 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)Br", "cid": 16328, "name": "Compound_16328", "mw": 228.13 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2Br", "cid": 16329, "name": "Compound_16329", "mw": 233.11 }, { "smiles": "CCCCOC(=O)C1=CC=CC=C1O", "cid": 16330, "name": "Compound_16330", "mw": 194.23 }, { "smiles": "CCCCOC(=O)CCC(=O)C", "cid": 16331, "name": "Compound_16331", "mw": 172.22 }, { "smiles": "C1=CC2=C(C=CC(=C2O)N=NC3=C(C=CC(=C3)S(=O)(=O)O)O)C(=C1)O", "cid": 16333, "name": "Compound_16333", "mw": 360.35 }, { "smiles": "CC[NH+](CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)OCC.[Cl-]", "cid": 16334, "name": "Compound_16334", "mw": 432.95 }, { "smiles": "CC(C(C1=CC=CC=C1)O)NC2CCCCC2", "cid": 16335, "name": "Compound_16335", "mw": 233.35 }, { "smiles": "C1=CC=C(C(=C1)C[NH2+]CC[NH2+]CC2=CC=CC=C2Cl)Cl.[Cl-].[Cl-]", "cid": 16337, "name": "Compound_16337", "mw": 382.16 }, { "smiles": "C1=CC=C(C(=C1)CNCCNCC2=CC=CC=C2Cl)Cl", "cid": 16338, "name": "Compound_16338", "mw": 309.24 }, { "smiles": "C1=CC=C(C(=C1)C[NH2+]CCCCCC[NH2+]CC2=CC=CC=C2Cl)Cl.[Cl-].[Cl-]", "cid": 16339, "name": "Compound_16339", "mw": 438.27 }, { "smiles": "C1=CC=C(C(=C1)CNCCCCCCNCC2=CC=CC=C2Cl)Cl", "cid": 16340, "name": "Compound_16340", "mw": 365.35 }, { "smiles": "C1=CC=C(C(=C1)C[NH2+]CCCCCCC[NH2+]CC2=CC=CC=C2Cl)Cl.[Cl-].[Cl-]", "cid": 16341, "name": "Compound_16341", "mw": 452.3 }, { "smiles": "C1=CC=C(C(=C1)CNCCCCCCCNCC2=CC=CC=C2Cl)Cl", "cid": 16342, "name": "Compound_16342", "mw": 379.37 }, { "smiles": "C1=CC=C(C(=C1)CNCCCCCCCCCNCC2=CC=CC=C2Cl)Cl", "cid": 16344, "name": "Compound_16344", "mw": 407.43 }, { "smiles": "CCCCCCCCC=C([NH2+]CC1=CC=CC=C1Cl)[NH2+]CC2=CC=CC=C2Cl.[Cl-].[Cl-]", "cid": 16345, "name": "Compound_16345", "mw": 492.36 }, { "smiles": "CCCCCCCCC=C(NCC1=CC=CC=C1Cl)NCC2=CC=CC=C2Cl", "cid": 16346, "name": "Compound_16346", "mw": 419.44 }, { "smiles": "CCCCCC1C(=O)N2C=C(C3=CC=CC=C3N2C1=O)C4=CC=CC=C4", "cid": 16347, "name": "Compound_16347", "mw": 346.43 }, { "smiles": "CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=C2C=C(C=C4)Cl", "cid": 16351, "name": "Compound_16351", "mw": 343.88 }, { "smiles": "CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=CC=CC=C42", "cid": 16352, "name": "Compound_16352", "mw": 293.37 }, { "smiles": "CC1=CC(=CC=C1)N=NC2=CC=C(C=C2)NC", "cid": 16353, "name": "Compound_16353", "mw": 225.3 }, { "smiles": "CCN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2", "cid": 16354, "name": "Compound_16354", "mw": 239.32 }, { "smiles": "CCNC1=CC=C(C=C1)N=NC2=CC=CC=C2", "cid": 16355, "name": "Compound_16355", "mw": 225.29 }, { "smiles": "CN1C2=C(C=C(C=C2)Br)C(=O)C1=O", "cid": 16357, "name": "Compound_16357", "mw": 240.06 }, { "smiles": "CN1C2=CC=CC=C2C(=O)C1=O", "cid": 16358, "name": "Compound_16358", "mw": 161.16 }, { "smiles": "CC12CCC3C(C1CC[C@]2(C#CC(F)(F)F)O)CCC4=C3C=CC(=C4)O", "cid": 16359, "name": "Compound_16359", "mw": 364.41 }, { "smiles": "C1C[NH+](CCC1(C2=CC(=CC=C2)C(F)(F)F)O)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", "cid": 16361, "name": "Compound_16361", "mw": 445.88 }, { "smiles": "C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F", "cid": 16362, "name": "Compound_16362", "mw": 461.56 }, { "smiles": "C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F", "cid": 16363, "name": "Compound_16363", "mw": 381.45 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2CCN", "cid": 16364, "name": "Compound_16364", "mw": 236.32 }, { "smiles": "COC(=O)COC1=CC=CC=C1", "cid": 16365, "name": "Compound_16365", "mw": 166.18 }, { "smiles": "C1=CC2=C(C=CC(=C2)Cl)C=C1Cl", "cid": 16366, "name": "Compound_16366", "mw": 197.06 }, { "smiles": "C1=CC(=C(C=C1N)O)C(=O)O.C1=CN=CC=C1C(=O)NN", "cid": 16367, "name": "Compound_16367", "mw": 290.28 }, { "smiles": "C(CCBr)CC(=O)O", "cid": 16368, "name": "Compound_16368", "mw": 181.03 }, { "smiles": "CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCO", "cid": 16369, "name": "Compound_16369", "mw": 1382.41 }, { "smiles": "CCC1=CCN2CCC34C2C1C(C(C3N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CCC8=C6NC9=CC=CC=C89)(CC)O)C(=O)OC)OC)C=O)(C(=O)OC)O)OC(=O)C", "cid": 16371, "name": "Compound_16371", "mw": 824.97 }, { "smiles": "C([C@@H](C(=O)O)N)C(=O)NS", "cid": 16372, "name": "Compound_16372", "mw": 164.19 }, { "smiles": "CC[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC.[Cl-]", "cid": 16373, "name": "Compound_16373", "mw": 391.94 }, { "smiles": "CCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC", "cid": 16374, "name": "Compound_16374", "mw": 355.48 }, { "smiles": "C1=C(C=NN1)Br", "cid": 16375, "name": "Compound_16375", "mw": 146.97 }, { "smiles": "C1=C(C=NN1)[N+](=O)[O-]", "cid": 16376, "name": "Compound_16376", "mw": 113.08 }, { "smiles": "CC(C)C1=CC=CC=C1Cl", "cid": 16377, "name": "Compound_16377", "mw": 154.64 }, { "smiles": "CC1=C(C=CC(=C1Cl)Cl)Cl", "cid": 16378, "name": "Compound_16378", "mw": 195.48 }, { "smiles": "CCCNC1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", "cid": 16379, "name": "Compound_16379", "mw": 293.2 }, { "smiles": "CN(CC[C@@H](CC(=O)N[C@@H]1C=C[C@H](O[C@H]1C(=O)O)N2C=CC(=NC2=O)N)N)C(=N)N", "cid": 16380, "name": "Compound_16380", "mw": 422.45 }, { "smiles": "CC(CCC[N+](C)(C)C)CC[N+](C)(C)C.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O", "cid": 16382, "name": "Compound_16382", "mw": 514.57 }, { "smiles": "CCC=C(CC)C=C", "cid": 16384, "name": "Compound_16384", "mw": 110.2 }, { "smiles": "C1CCCC(CC1)(C2=CC=CC=C2)O", "cid": 16385, "name": "Compound_16385", "mw": 190.29 }, { "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C", "cid": 16386, "name": "Compound_16386", "mw": 530.88 }, { "smiles": "CC(=C)C(=O)OCCCCOC(=O)C(=C)C", "cid": 16387, "name": "Compound_16387", "mw": 226.27 }, { "smiles": "CCCCCCCCCC[N+](C)(C)C.[Br-]", "cid": 16388, "name": "Compound_16388", "mw": 280.29 }, { "smiles": "CCC(C)(C)[NH2+]C(C)(C)C.[Cl-]", "cid": 16390, "name": "Compound_16390", "mw": 179.73 }, { "smiles": "CCC(C)(C)NC(C)(C)C", "cid": 16391, "name": "Compound_16391", "mw": 143.27 }, { "smiles": "CC[NH+](CC)C(C1=CC=CC=C1)C(=O)OC2=C(C=CC=C2C)C.[Cl-]", "cid": 16392, "name": "Compound_16392", "mw": 347.89 }, { "smiles": "CCN(CC)C(C1=CC=CC=C1)C(=O)OC2=C(C=CC=C2C)C", "cid": 16393, "name": "Compound_16393", "mw": 311.43 }, { "smiles": "CCC1=C(C(=CC=C1)CC)OC(=O)C[NH+](CC)CC.[Cl-]", "cid": 16394, "name": "Compound_16394", "mw": 299.84 }, { "smiles": "CCC1=C(C(=CC=C1)CC)OC(=O)CN(CC)CC", "cid": 16395, "name": "Compound_16395", "mw": 263.38 }, { "smiles": "CC[NH+](CC)CC(=O)OC1=C(C=CC=C1OC)OC.[Cl-]", "cid": 16396, "name": "Compound_16396", "mw": 303.79 }, { "smiles": "CCN(CC)CC(=O)OC1=C(C=CC=C1OC)OC", "cid": 16397, "name": "Compound_16397", "mw": 267.32 }, { "smiles": "CC1(CO1)C2=CC=CC=C2", "cid": 16398, "name": "Compound_16398", "mw": 134.18 }, { "smiles": "CCC(C(=C)C)O", "cid": 16399, "name": "Compound_16399", "mw": 100.16 }, { "smiles": "CCOC(=O)CSP(=O)(OC)OC", "cid": 16400, "name": "Compound_16400", "mw": 228.21 }, { "smiles": "C(CCCN)CC[NH3+].[Cl-]", "cid": 16401, "name": "Compound_16401", "mw": 152.67 }, { "smiles": "C(CCCN)CCN", "cid": 16402, "name": "Compound_16402", "mw": 116.21 }, { "smiles": "CC(=O)C1=CC=CC=C1OCCN(C)C", "cid": 16403, "name": "Compound_16403", "mw": 207.27 }, { "smiles": "CCCCCCC(C1CCCCC1)C2CCCCC2", "cid": 16404, "name": "Compound_16404", "mw": 264.5 }, { "smiles": "CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)[N+](C)(C)CCO.[Cl-]", "cid": 16405, "name": "Compound_16405", "mw": 364.94 }, { "smiles": "C1CSP(=O)(S1)N(CCCl)CCCl", "cid": 16407, "name": "Compound_16407", "mw": 280.18 }, { "smiles": "C1=CC=C(C(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])Cl", "cid": 16408, "name": "Compound_16408", "mw": 249.65 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=CC(=C3)S(=O)(=O)[O-])O)O.[Na+]", "cid": 16409, "name": "Compound_16409", "mw": 366.33 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=CC(=C3)S(=O)(=O)O)O)O", "cid": 16410, "name": "Compound_16410", "mw": 344.35 }, { "smiles": "CC(=NC(=O)C1=CC=CC(=C1)C(=C)C)C", "cid": 16411, "name": "Compound_16411", "mw": 201.27 }, { "smiles": "C1C(O1)CN(CC2CO2)C3=CC=CC=C3", "cid": 16412, "name": "Compound_16412", "mw": 205.26 }, { "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)O)SC3=C1C=C(C=C3)Cl", "cid": 16414, "name": "Compound_16414", "mw": 334.87 }, { "smiles": "CC(C(C(=O)OC)Cl)(O)P(=O)(OC)OC", "cid": 16415, "name": "Compound_16415", "mw": 260.61 }, { "smiles": "C1CO[Si]2(OCCN1CCO2)C3=CC=CC=C3", "cid": 16416, "name": "Compound_16416", "mw": 251.36 }, { "smiles": "CC(=O)[C@]1(CCC2C1(CCC3C2C=C(C4=CC(=O)[C@@H]5C[C@@H]5C34C)Cl)C)O", "cid": 16417, "name": "Compound_16417", "mw": 374.91 }, { "smiles": "C=CCCC=O", "cid": 16418, "name": "Compound_16418", "mw": 84.12 }, { "smiles": "CN(C)C=NC1=CC=C(C=C1)Cl", "cid": 16419, "name": "Compound_16419", "mw": 182.65 }, { "smiles": "C1=CC(=CC=C1C2=CSC(=N2)N)[N+](=O)[O-]", "cid": 16420, "name": "Compound_16420", "mw": 221.24 }, { "smiles": "CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 16421, "name": "Compound_16421", "mw": 323.31 }, { "smiles": "COP(=S)(OC)OC1=CC(=C(C=C1Cl)Br)Cl", "cid": 16422, "name": "Compound_16422", "mw": 366.0 }, { "smiles": "C1CCC(CC1)(Cl)Cl", "cid": 16425, "name": "Compound_16425", "mw": 153.05 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OC(C)(C)C", "cid": 16426, "name": "Compound_16426", "mw": 207.27 }, { "smiles": "CC[N+](C)(CC)CC#CC(C1=CC=CC=C1)(C2=CC=CC=N2)O.[Br-]", "cid": 16427, "name": "Compound_16427", "mw": 389.34 }, { "smiles": "C[N+](C)(C)CC#CC(C1=CC=CC=C1)(C2=CC=CC=N2)O.[Br-]", "cid": 16429, "name": "Compound_16429", "mw": 361.28 }, { "smiles": "C1CC[NH+](CC1)CC#CC2(C3=CC=CC=C3C4=CC=CC=C42)O.[Cl-]", "cid": 16431, "name": "Compound_16431", "mw": 339.87 }, { "smiles": "C1CCN(CC1)CC#CC2(C3=CC=CC=C3C4=CC=CC=C42)O", "cid": 16432, "name": "Compound_16432", "mw": 303.41 }, { "smiles": "C1CC[NH+](C1)CC#CC2(C3=CC=CC=C3C4=CC=CC=C42)O.[Cl-]", "cid": 16433, "name": "Compound_16433", "mw": 325.84 }, { "smiles": "C1CCN(C1)CC#CC2(C3=CC=CC=C3C4=CC=CC=C42)O", "cid": 16434, "name": "Compound_16434", "mw": 289.38 }, { "smiles": "CC[NH+](CC)CC#CC1(C2=CC=CC=C2C3=CC=CC=C31)O.[Cl-]", "cid": 16435, "name": "Compound_16435", "mw": 327.86 }, { "smiles": "CCN(CC)CC#CC1(C2=CC=CC=C2C3=CC=CC=C31)O", "cid": 16436, "name": "Compound_16436", "mw": 291.39 }, { "smiles": "C[N+](C)(C)CC#CC1(C2=CC=CC=C2C3=CC=CC=C31)O.[Br-]", "cid": 16437, "name": "Compound_16437", "mw": 358.28 }, { "smiles": "CC[N+](C)(CC)CC#CC(C1CCCCC1)(C2=CC=CC=C2)O.[Br-]", "cid": 16439, "name": "Compound_16439", "mw": 394.4 }, { "smiles": "CC(=C)C1CCC(=CC1)C=O", "cid": 16441, "name": "Compound_16441", "mw": 150.22 }, { "smiles": "C1(=NC(=NC(=N1)Cl)Cl)C(Cl)(Cl)Cl", "cid": 16442, "name": "Compound_16442", "mw": 267.33 }, { "smiles": "CC1=NC(=O)NC(=O)N1", "cid": 16443, "name": "Compound_16443", "mw": 127.1 }, { "smiles": "CC[NH2+]C(=NC(=N)N)N.[Cl-]", "cid": 16445, "name": "Compound_16445", "mw": 165.63 }, { "smiles": "CCN=C(N)N=C(N)N", "cid": 16446, "name": "Compound_16446", "mw": 129.17 }, { "smiles": "CC(=O)NC1=CC=CC=C1C2=CC=CC=C2", "cid": 16447, "name": "Compound_16447", "mw": 211.26 }, { "smiles": "CC(=O)NC1=CC=CC(=C1)C2=CC=CC=C2", "cid": 16448, "name": "Compound_16448", "mw": 211.26 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)Br", "cid": 16449, "name": "Compound_16449", "mw": 233.11 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)[N+](=O)[O-]", "cid": 16450, "name": "Compound_16450", "mw": 199.21 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)[NH3+].[Cl-]", "cid": 16451, "name": "Compound_16451", "mw": 205.69 }, { "smiles": "CC(C(=O)C1=CC=CC=C1)Br", "cid": 16452, "name": "Compound_16452", "mw": 213.07 }, { "smiles": "C=CCOC(=O)N", "cid": 16454, "name": "Compound_16454", "mw": 101.11 }, { "smiles": "CC(=C)COC(=O)N", "cid": 16455, "name": "Compound_16455", "mw": 115.13 }, { "smiles": "C(CCl)OC(=O)N", "cid": 16456, "name": "Compound_16456", "mw": 123.54 }, { "smiles": "CC(CC1=CC=CC=C1)OC(=O)C", "cid": 16457, "name": "Compound_16457", "mw": 178.23 }, { "smiles": "C1=CC=C(C=C1)CC2=CC=NC=C2", "cid": 16458, "name": "Compound_16458", "mw": 169.23 }, { "smiles": "C1=C(C=C(C(=C1I)N)I)C(=O)O", "cid": 16460, "name": "Compound_16460", "mw": 388.93 }, { "smiles": "C1=CC(=C(C=C1C(=O)O)I)N", "cid": 16461, "name": "Compound_16461", "mw": 263.03 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OCCO", "cid": 16462, "name": "Compound_16462", "mw": 241.5 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C2=NNC(=O)O2", "cid": 16463, "name": "Compound_16463", "mw": 197.11 }, { "smiles": "CN(C1=CC=CC=C1)C(=N)N=C(N)N", "cid": 16465, "name": "Compound_16465", "mw": 191.24 }, { "smiles": "CN(CC1=CC=CC=C1)C(=N)N=C(N)N", "cid": 16467, "name": "Compound_16467", "mw": 205.26 }, { "smiles": "C=CC1=C(C=C(C=C1)Cl)Cl", "cid": 16468, "name": "Compound_16468", "mw": 173.04 }, { "smiles": "C=CC1=C(C(=CC=C1)Cl)Cl", "cid": 16469, "name": "Compound_16469", "mw": 173.04 }, { "smiles": "C[N+](C)(C)CCCC1=CC=CC=C1.[I-]", "cid": 16470, "name": "Compound_16470", "mw": 305.2 }, { "smiles": "CC(C1=CC=CC=C1)NN.C(=O)(C(=O)O)O", "cid": 16472, "name": "Compound_16472", "mw": 226.23 }, { "smiles": "C1CCC(CC1)N2CC3=CC(=C(C=C3C2=O)S(=O)(=O)N)Cl", "cid": 16473, "name": "Compound_16473", "mw": 328.82 }, { "smiles": "C1=CC(=NC=C1[N+](=O)[O-])SSC2=NC=C(C=C2)[N+](=O)[O-]", "cid": 16474, "name": "Compound_16474", "mw": 310.32 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)C(=O)O)C(=O)O)N", "cid": 16475, "name": "Compound_16475", "mw": 272.26 }, { "smiles": "CCCCCCCCCCCCCCCC1=CC=CC=C1", "cid": 16476, "name": "Compound_16476", "mw": 288.52 }, { "smiles": "CC1=CC2=C(C=C(C=C2C=C1)C)C", "cid": 16477, "name": "Compound_16477", "mw": 170.25 }, { "smiles": "CC1=C2C(=CC=C(C2=CC=C1)C)C", "cid": 16478, "name": "Compound_16478", "mw": 170.25 }, { "smiles": "CC1=CC2=C(C=CC(=C2C=C1)C)C", "cid": 16479, "name": "Compound_16479", "mw": 170.25 }, { "smiles": "C1=CC(=CC=C1N=C=S)Cl", "cid": 16480, "name": "Compound_16480", "mw": 169.64 }, { "smiles": "C1=CC(=CC(=C1)Br)N=C=S", "cid": 16481, "name": "Compound_16481", "mw": 214.09 }, { "smiles": "CC1=C(C=C(C=C1)NC(=O)N2CC2)NC(=O)N3CC3", "cid": 16482, "name": "Compound_16482", "mw": 260.3 }, { "smiles": "CCCC1C[C@H](N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)OC(=O)C)O)O)C(C)OC(=O)C", "cid": 16483, "name": "Compound_16483", "mw": 490.62 }, { "smiles": "COC1=CC=C(C=C1)C2=CC=C(C=C2)OC", "cid": 16484, "name": "Compound_16484", "mw": 214.26 }, { "smiles": "CCCC(C)(CC)C1=CC=CC=C1", "cid": 16485, "name": "Compound_16485", "mw": 176.3 }, { "smiles": "C1CN[C@@H]1C(=O)O", "cid": 16486, "name": "Compound_16486", "mw": 101.1 }, { "smiles": "COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C(=O)O)OC)O)C(=O)O", "cid": 16487, "name": "Compound_16487", "mw": 334.28 }, { "smiles": "COC1=CC(=CC(=C1O)C(=O)O)C(=O)O", "cid": 16488, "name": "Compound_16488", "mw": 212.16 }, { "smiles": "CC(=O)[C@@]12[C@@H](C[C@@H]3C1(C[C@@H]([C@]4(C3CCC5=CC(=O)C=CC54C)F)O)C)OC(O2)(C)C", "cid": 16489, "name": "Compound_16489", "mw": 418.51 }, { "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)F", "cid": 16490, "name": "Compound_16490", "mw": 410.46 }, { "smiles": "CCCCCCCCCCCCCCOCCO", "cid": 16491, "name": "Compound_16491", "mw": 258.45 }, { "smiles": "CCCCCCCCCCCCCCCCOCCO", "cid": 16492, "name": "Compound_16492", "mw": 286.5 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)C(=O)O)Cl)Cl)C(=O)O", "cid": 16493, "name": "Compound_16493", "mw": 303.91 }, { "smiles": "C1=CC=C(C(=C1)C(Cl)(Cl)Cl)Cl", "cid": 16494, "name": "Compound_16494", "mw": 229.92 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl", "cid": 16495, "name": "Compound_16495", "mw": 429.77 }, { "smiles": "C1=CC(=C(C=C1Cl)O)O", "cid": 16496, "name": "Compound_16496", "mw": 144.56 }, { "smiles": "CC(C)C1=CC(=C(C=C1)O)O", "cid": 16497, "name": "Compound_16497", "mw": 152.19 }, { "smiles": "CC(C)C1=C(C(=CC=C1)O)O", "cid": 16498, "name": "Compound_16498", "mw": 152.19 }, { "smiles": "COC1=C(C=C2C(=C1)OC(=N2)N)Cl", "cid": 16499, "name": "Compound_16499", "mw": 198.61 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N", "cid": 16500, "name": "Compound_16500", "mw": 589.34 }, { "smiles": "CCOCCC#N", "cid": 16501, "name": "Compound_16501", "mw": 99.13 }, { "smiles": "CC(=O)C1=CC(=CC=C1)Br", "cid": 16502, "name": "Compound_16502", "mw": 199.05 }, { "smiles": "CCC1=CC=CC=C1C(=O)C", "cid": 16503, "name": "Compound_16503", "mw": 148.2 }, { "smiles": "CC(C)C1=CC=CC=C1C(=O)C", "cid": 16504, "name": "Compound_16504", "mw": 162.23 }, { "smiles": "CC1=C(C(=CC=C1)C(=O)C)C", "cid": 16505, "name": "Compound_16505", "mw": 148.2 }, { "smiles": "CC1=C(C(=CC=C1)C)C(=O)C", "cid": 16506, "name": "Compound_16506", "mw": 148.2 }, { "smiles": "CC(=CCCC(=CC(C=O)O)C)C", "cid": 16507, "name": "Compound_16507", "mw": 182.26 }, { "smiles": "C[C@@H]1CC[C@@H](O1)C", "cid": 16508, "name": "Compound_16508", "mw": 100.16 }, { "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)C)F.[Na+].[Na+]", "cid": 16509, "name": "Compound_16509", "mw": 516.41 }, { "smiles": "C1CC[NH+](CC1)CCC2=CC(=NO2)C3=CC=CC=N3.[Cl-]", "cid": 16511, "name": "Compound_16511", "mw": 293.8 }, { "smiles": "C1CCN(CC1)CCC2=CC(=NO2)C3=CC=CC=N3", "cid": 16512, "name": "Compound_16512", "mw": 257.34 }, { "smiles": "COC1=CC=C(C=C1)C2=NOC(=C2)CC[NH+]3CCCCC3.[Cl-]", "cid": 16513, "name": "Compound_16513", "mw": 322.84 }, { "smiles": "COC1=CC=C(C=C1)C2=NOC(=C2)CCN3CCCCC3", "cid": 16514, "name": "Compound_16514", "mw": 286.38 }, { "smiles": "CC[NH+](CC)CCC1=CC(=NO1)C2=CC=C(C=C2)OC.[Cl-]", "cid": 16515, "name": "Compound_16515", "mw": 310.83 }, { "smiles": "CCN(CC)CCC1=CC(=NO1)C2=CC=C(C=C2)OC", "cid": 16516, "name": "Compound_16516", "mw": 274.36 }, { "smiles": "C[NH+](C)CCC1=CC(=NO1)C2=CC=C(C=C2)OC.[Cl-]", "cid": 16517, "name": "Compound_16517", "mw": 282.77 }, { "smiles": "CN(C)CCC1=CC(=NO1)C2=CC=C(C=C2)OC", "cid": 16518, "name": "Compound_16518", "mw": 246.31 }, { "smiles": "CC(C)OC(=O)NC1=C(C=C(C=C1)Cl)Cl", "cid": 16519, "name": "Compound_16519", "mw": 248.11 }, { "smiles": "CC(C)OC(=O)NC1=CC(=C(C=C1)Cl)Cl", "cid": 16520, "name": "Compound_16520", "mw": 248.11 }, { "smiles": "CC(CCl)OC(=O)NC1=CC(=CC=C1)Cl", "cid": 16521, "name": "Compound_16521", "mw": 248.11 }, { "smiles": "COC1=C(C=C(C=C1)C(=O)OC)OC", "cid": 16522, "name": "Compound_16522", "mw": 196.2 }, { "smiles": "COC(=O)C1=C(C=C(C=C1)O)O", "cid": 16523, "name": "Compound_16523", "mw": 168.15 }, { "smiles": "CCN(CC)C1=CC2=C(C=C1)C=C3C=CC(=[N+](CC)CC)C=C3O2.[Cl-]", "cid": 16524, "name": "Compound_16524", "mw": 358.91 }, { "smiles": "C1C(N=C(S1)N)C(=O)O", "cid": 16526, "name": "Compound_16526", "mw": 146.17 }, { "smiles": "C1=CC(=C2C(=C1N)C(=O)C3=C(C2=O)C(=CC(=C3O)S(=O)(=O)O)N)O", "cid": 16528, "name": "Compound_16528", "mw": 350.31 }, { "smiles": "COC(=O)NC1=CC(=CC=C1)Cl", "cid": 16529, "name": "Compound_16529", "mw": 185.61 }, { "smiles": "CC(=O)NC1=CC(=C(C=C1)Cl)Cl", "cid": 16530, "name": "Compound_16530", "mw": 204.06 }, { "smiles": "C[N+](C)(C)C=NC1=CC=CC=C1.[I-]", "cid": 16531, "name": "Compound_16531", "mw": 290.15 }, { "smiles": "CCCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CO", "cid": 16533, "name": "Compound_16533", "mw": 476.59 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)C(=C3C=CC(=NC4=CC=CC=C4)C=C3)C5=CC=C(C=C5)NC6=CC=CC=C6.Cl", "cid": 16534, "name": "Compound_16534", "mw": 552.12 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)C(=C3C=CC(=NC4=CC=CC=C4)C=C3)C5=CC=C(C=C5)NC6=CC=CC=C6", "cid": 16535, "name": "Compound_16535", "mw": 515.66 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)CCl", "cid": 16536, "name": "Compound_16536", "mw": 213.66 }, { "smiles": "CC1=CCC(CC1)C(C)(C)OC=O", "cid": 16537, "name": "Compound_16537", "mw": 182.26 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)OC)OC", "cid": 16538, "name": "Compound_16538", "mw": 345.87 }, { "smiles": "C1CCN(CC1)Cl", "cid": 16540, "name": "Compound_16540", "mw": 119.59 }, { "smiles": "CCCCCCCCCCOC(=O)C=C", "cid": 16541, "name": "Compound_16541", "mw": 212.33 }, { "smiles": "CCCCCCCCOC(=O)C(=C)C", "cid": 16542, "name": "Compound_16542", "mw": 198.31 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C2=NO", "cid": 16543, "name": "Compound_16543", "mw": 195.22 }, { "smiles": "C1CC(CC=C1)(CO)CO", "cid": 16544, "name": "Compound_16544", "mw": 142.2 }, { "smiles": "CN(C)C1=NC2=CC=CC=CC2=N1", "cid": 16545, "name": "Compound_16545", "mw": 173.22 }, { "smiles": "COC1=CC=CC=CC1=O", "cid": 16546, "name": "Compound_16546", "mw": 136.15 }, { "smiles": "CC(=O)C1=C(C(=C(C=C1O)O)C(=O)C)O", "cid": 16547, "name": "Compound_16547", "mw": 210.18 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)N)C(=O)O", "cid": 16548, "name": "Compound_16548", "mw": 241.25 }, { "smiles": "CCC1=C(C(=CC=C1)CC)N(C#N)C2=C(C=CC=C2CC)CC", "cid": 16549, "name": "Compound_16549", "mw": 306.45 }, { "smiles": "CCCCC(CCl)Cl", "cid": 16550, "name": "Compound_16550", "mw": 155.07 }, { "smiles": "C(CCCCl)CCCl", "cid": 16551, "name": "Compound_16551", "mw": 155.07 }, { "smiles": "CCCC(C(=O)OCC)C(=O)OCC", "cid": 16552, "name": "Compound_16552", "mw": 202.25 }, { "smiles": "CN(C)C(=O)NC1CCCCCCC1", "cid": 16554, "name": "Compound_16554", "mw": 198.31 }, { "smiles": "C1=CC(=C(C=C1[As](=O)(O)O)N)O", "cid": 16555, "name": "Compound_16555", "mw": 233.06 }, { "smiles": "CN(C)C(=O)NC1CC2CC1C3C2CCC3", "cid": 16556, "name": "Compound_16556", "mw": 222.33 }, { "smiles": "CC1=C(C(=CC=C1)C(C)(C)C)N(COC)C(=O)CBr", "cid": 16558, "name": "Compound_16558", "mw": 328.25 }, { "smiles": "C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O", "cid": 16559, "name": "Compound_16559", "mw": 234.3 }, { "smiles": "CC(=C)C(=O)NC1=CC(=C(C=C1)Cl)Cl", "cid": 16560, "name": "Compound_16560", "mw": 230.09 }, { "smiles": "CCC(C)OC(=O)NC1=CC(=CC=C1)Cl", "cid": 16561, "name": "Compound_16561", "mw": 227.69 }, { "smiles": "CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F", "cid": 16562, "name": "Compound_16562", "mw": 232.2 }, { "smiles": "C1C(OC2=CC(=C(C=C2O1)Cl)Cl)CO", "cid": 16563, "name": "Compound_16563", "mw": 235.07 }, { "smiles": "C1C(OC2=CC=CC=C2O1)CN=C(N)N", "cid": 16564, "name": "Compound_16564", "mw": 207.23 }, { "smiles": "CC1CCO1", "cid": 16565, "name": "Compound_16565", "mw": 72.11 }, { "smiles": "C1CSP(=O)(O1)N(CCCl)CCCl", "cid": 16566, "name": "Compound_16566", "mw": 264.11 }, { "smiles": "CCOC(=O)C1=C(C(=C(C(=C1I)NC(=O)C)I)NC(=O)C)I", "cid": 16567, "name": "Compound_16567", "mw": 641.97 }, { "smiles": "CCCCS(=O)CCCC", "cid": 16568, "name": "Compound_16568", "mw": 162.3 }, { "smiles": "C1CCC(CC1)C[NH2+]CC2CC3CCC2CC3C[NH2+]CC4CCCCC4.[Cl-].[Cl-]", "cid": 16569, "name": "Compound_16569", "mw": 433.55 }, { "smiles": "C1CCC(CC1)CNCC2CC3CCC2CC3CNCC4CCCCC4", "cid": 16570, "name": "Compound_16570", "mw": 360.63 }, { "smiles": "CC[NH+](CC)CCNC(=O)C1=CC=C(C=C1)[N+](=O)[O-].[Cl-]", "cid": 16571, "name": "Compound_16571", "mw": 301.77 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC=C(C=C1)[N+](=O)[O-]", "cid": 16572, "name": "Compound_16572", "mw": 265.31 }, { "smiles": "CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)OC", "cid": 16573, "name": "Compound_16573", "mw": 341.41 }, { "smiles": "CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)C=N2)OC(=O)C)OC(=O)C", "cid": 16574, "name": "Compound_16574", "mw": 371.3 }, { "smiles": "CN1C2CCC1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 16575, "name": "Compound_16575", "mw": 525.6 }, { "smiles": "CN1C2CCC1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35", "cid": 16576, "name": "Compound_16576", "mw": 333.48 }, { "smiles": "COC1=C(C=C(C=C1)C=NO)OC", "cid": 16577, "name": "Compound_16577", "mw": 181.19 }, { "smiles": "C12=C(C(=C(C(=C1Br)Cl)Br)Br)OC3=C(O2)C(=C(C(=C3Br)Cl)Br)Br", "cid": 16578, "name": "Compound_16578", "mw": 726.46 }, { "smiles": "C12=C(C(=C(C(=C1Br)Br)Br)Br)OC3=C(O2)C(=C(C(=C3Br)Br)Br)Br", "cid": 16579, "name": "Compound_16579", "mw": 815.36 }, { "smiles": "CC[NH+](CC)C(C)C(=O)OC1=C(C=C(C=C1C)C)C.[Cl-]", "cid": 16580, "name": "Compound_16580", "mw": 299.84 }, { "smiles": "CCN(CC)C(C)C(=O)OC1=C(C=C(C=C1C)C)C", "cid": 16581, "name": "Compound_16581", "mw": 263.38 }, { "smiles": "CC(C)COC1=CC2=CC=CC=C2C=C1", "cid": 16582, "name": "Compound_16582", "mw": 200.28 }, { "smiles": "CCN(CC)CCOC1=CC=CC=C1C(=O)C", "cid": 16583, "name": "Compound_16583", "mw": 235.33 }, { "smiles": "C1(=C(C(=NC(=C1Cl)Cl)Cl)Cl)Cl", "cid": 16584, "name": "Compound_16584", "mw": 251.33 }, { "smiles": "CCC[Sn](CCC)(CCC)CCC", "cid": 16585, "name": "Compound_16585", "mw": 291.07 }, { "smiles": "CCC1(COC1)CCl", "cid": 16586, "name": "Compound_16586", "mw": 134.61 }, { "smiles": "CC1=CC2=CC=CC=C2C1", "cid": 16587, "name": "Compound_16587", "mw": 130.19 }, { "smiles": "CC(C)CCCCCC(=O)OC", "cid": 16588, "name": "Compound_16588", "mw": 172.27 }, { "smiles": "CC1=CC(=CC(=C1S(=O)(=O)C)C)OC(=O)NC", "cid": 16589, "name": "Compound_16589", "mw": 257.31 }, { "smiles": "C=CCSSCC=C", "cid": 16590, "name": "Compound_16590", "mw": 146.28 }, { "smiles": "CCCSSCC=C", "cid": 16591, "name": "Compound_16591", "mw": 148.3 }, { "smiles": "CCCSSC", "cid": 16592, "name": "Compound_16592", "mw": 122.26 }, { "smiles": "CCCCCCS(=O)CCCCCC", "cid": 16593, "name": "Compound_16593", "mw": 218.41 }, { "smiles": "CC12CCC(=O)C=C1C=CC3[C@@H]2CCC4([C@H]3CCC4(C(=O)O)O)C", "cid": 16595, "name": "Compound_16595", "mw": 330.42 }, { "smiles": "CCC12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C", "cid": 16596, "name": "Compound_16596", "mw": 456.54 }, { "smiles": "CCC(C)C(CC)(C(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])Cl", "cid": 16598, "name": "Compound_16598", "mw": 344.75 }, { "smiles": "CC[NH+]=C1C=CC(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C4=CC=CC=C14.[Cl-]", "cid": 16599, "name": "Compound_16599", "mw": 458.05 }, { "smiles": "CCN=C1C=CC(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C4=CC=CC=C14", "cid": 16600, "name": "Compound_16600", "mw": 421.59 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2[NH3+].[Cl-]", "cid": 16601, "name": "Compound_16601", "mw": 205.69 }, { "smiles": "C1=CC(=CC=C1CC(C(=O)O)[NH3+])C[NH+](CCCl)CCCl.[Cl-].[Cl-]", "cid": 16602, "name": "Compound_16602", "mw": 392.15 }, { "smiles": "C1=CC(=CC=C1CC(C(=O)O)N)CN(CCCl)CCCl", "cid": 16603, "name": "Compound_16603", "mw": 319.23 }, { "smiles": "C1=CC=C(C(=C1)CC(C(=O)O)[NH3+])C[NH+](CCCl)CCCl.[Cl-].[Cl-]", "cid": 16604, "name": "Compound_16604", "mw": 392.15 }, { "smiles": "C1=CC=C(C(=C1)CC(C(=O)O)N)CN(CCCl)CCCl", "cid": 16605, "name": "Compound_16605", "mw": 319.23 }, { "smiles": "CC1=CC=C(C=C1)OCC2CO2", "cid": 16606, "name": "Compound_16606", "mw": 164.2 }, { "smiles": "CCCCCCCCC1=CC=CC=C1", "cid": 16607, "name": "Compound_16607", "mw": 190.33 }, { "smiles": "CCCCCCCCCCCCCCCCCC[NH3+].CC(=O)[O-]", "cid": 16608, "name": "Compound_16608", "mw": 329.57 }, { "smiles": "C1=CC=C(C=C1)CSCC2(C(=O)NC(=O)N2)C3=CC=CC=C3", "cid": 16609, "name": "Compound_16609", "mw": 312.39 }, { "smiles": "CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Ca+2]", "cid": 16610, "name": "Compound_16610", "mw": 326.49 }, { "smiles": "C1CN(CCN1CC2OC3=CC=CC=C3O2)CC(=O)C4=CC=C(C=C4)F", "cid": 16611, "name": "Compound_16611", "mw": 356.4 }, { "smiles": "CCCCCCC=CCC=CCCCCCCC(=O)O", "cid": 16614, "name": "Compound_16614", "mw": 280.45 }, { "smiles": "CC1=C(C(=O)C2=CC=CC=C2C1=O)C", "cid": 16615, "name": "Compound_16615", "mw": 186.21 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C", "cid": 16616, "name": "Compound_16616", "mw": 163.22 }, { "smiles": "CCCCCC(=O)OCCC(C)C", "cid": 16617, "name": "Compound_16617", "mw": 186.29 }, { "smiles": "C1=CC=C2C(=C1)C=C(C=C2Cl)Cl", "cid": 16618, "name": "Compound_16618", "mw": 197.06 }, { "smiles": "C1=CC(=CC2=C1C=CC(=C2)Cl)Cl", "cid": 16619, "name": "Compound_16619", "mw": 197.06 }, { "smiles": "CC1=CC(=C(N1)C)C", "cid": 16620, "name": "Compound_16620", "mw": 109.17 }, { "smiles": "CCNC1(CCCCC1)C2=CC=CC=C2", "cid": 16622, "name": "Compound_16622", "mw": 203.33 }, { "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC(=O)O)O)C)O", "cid": 16623, "name": "Compound_16623", "mw": 462.54 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2CNC3=CC=CC=C31", "cid": 16624, "name": "Compound_16624", "mw": 281.4 }, { "smiles": "C1CCCN(CC1)CCCl", "cid": 16625, "name": "Compound_16625", "mw": 161.68 }, { "smiles": "CC(=O)S[C@@H]1CC2=CC(=O)C[C@@H]([C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C)SC(=O)C", "cid": 16626, "name": "Compound_16626", "mw": 450.67 }, { "smiles": "C=CC(=O)OCCCl", "cid": 16627, "name": "Compound_16627", "mw": 134.56 }, { "smiles": "C[C@@H]1CCCC[C@@H]1C", "cid": 16628, "name": "Compound_16628", "mw": 112.22 }, { "smiles": "C[C@@H]1CCC[C@H](C1)C", "cid": 16629, "name": "Compound_16629", "mw": 112.22 }, { "smiles": "C1C(OC(=N1)N)C2=CC=CC=C2", "cid": 16630, "name": "Compound_16630", "mw": 162.19 }, { "smiles": "CC(C(C1=CC=C(C=C1)O)O)NC2CCCCC2", "cid": 16631, "name": "Compound_16631", "mw": 249.35 }, { "smiles": "CCCC(=[NH2+])OCC.[Cl-]", "cid": 16633, "name": "Compound_16633", "mw": 151.64 }, { "smiles": "CCCC(=N)OCC", "cid": 16634, "name": "Compound_16634", "mw": 115.18 }, { "smiles": "CCC1(OCC(O1)CO)C2=CC=C(C=C2)Cl", "cid": 16635, "name": "Compound_16635", "mw": 242.7 }, { "smiles": "CC1=CC=C(C=C1)C2(OCC(O2)CO)C", "cid": 16636, "name": "Compound_16636", "mw": 208.26 }, { "smiles": "CC(C)NC(=O)C=C", "cid": 16637, "name": "Compound_16637", "mw": 113.16 }, { "smiles": "CCCOC(=O)C(=C)C", "cid": 16638, "name": "Compound_16638", "mw": 128.17 }, { "smiles": "CCCCC1C(=O)NN(C1=O)C2=CC=CC=C2", "cid": 16639, "name": "Compound_16639", "mw": 232.28 }, { "smiles": "CC1=CC=CC=C1OCC2CO2", "cid": 16640, "name": "Compound_16640", "mw": 164.2 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN2C(=O)C(=O)N(C2=O)C", "cid": 16641, "name": "Compound_16641", "mw": 289.29 }, { "smiles": "CC1=CC=CC=C1NC(=O)C(C)N2C(=O)C(=O)N(C2=O)C", "cid": 16642, "name": "Compound_16642", "mw": 289.29 }, { "smiles": "CN1C(=O)C(=O)N(C1=O)CC(=O)NC2=CC=CC=C2", "cid": 16643, "name": "Compound_16643", "mw": 261.24 }, { "smiles": "C1=CC=C(C=C1)CN=C(N)N", "cid": 16644, "name": "Compound_16644", "mw": 149.2 }, { "smiles": "CC(C)S(=O)C(C)C", "cid": 16645, "name": "Compound_16645", "mw": 134.24 }, { "smiles": "COC1=CC=C(C=C1)OCC2CO2", "cid": 16646, "name": "Compound_16646", "mw": 180.2 }, { "smiles": "CCCCCCCCCCC(C)C1=CC=C(C=C1)S(=O)(=O)O", "cid": 16649, "name": "Compound_16649", "mw": 326.5 }, { "smiles": "CCO[Si](C)(CCl)OCC", "cid": 16650, "name": "Compound_16650", "mw": 182.72 }, { "smiles": "CCCCCCC(CCCCC)C1=CC=C(C=C1)S(=O)(=O)O", "cid": 16652, "name": "Compound_16652", "mw": 326.5 }, { "smiles": "CCSC(=O)N1CCCCCC1", "cid": 16653, "name": "Compound_16653", "mw": 187.31 }, { "smiles": "CC(C)(C)OOC(C)(C)C1=CC(=CC=C1)C(C)(C)OOC(C)(C)C", "cid": 16654, "name": "Compound_16654", "mw": 338.49 }, { "smiles": "CC1(C[C@H]2C=C([C@@]3(CC3([C@H]2C1)C(=O)OC)C=O)C=O)C", "cid": 16655, "name": "Compound_16655", "mw": 276.33 }, { "smiles": "CCCC(C)CC(C)C", "cid": 16656, "name": "Compound_16656", "mw": 128.26 }, { "smiles": "CC(C)CC(=C)C", "cid": 16657, "name": "Compound_16657", "mw": 98.19 }, { "smiles": "C1CCN(CC1)N", "cid": 16658, "name": "Compound_16658", "mw": 100.17 }, { "smiles": "C1=CC=C2C(=C1)N=C(C(=N2)Cl)Cl", "cid": 16659, "name": "Compound_16659", "mw": 199.04 }, { "smiles": "C1=CC=C(C=C1)[As](C2=CC=CC=C2)O[As](C3=CC=CC=C3)C4=CC=CC=C4", "cid": 16660, "name": "Compound_16660", "mw": 474.27 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=CC=C2[N+](=O)[O-]", "cid": 16661, "name": "Compound_16661", "mw": 215.21 }, { "smiles": "CCC(C)CCC(C)C", "cid": 16662, "name": "Compound_16662", "mw": 128.26 }, { "smiles": "CCCC(CC)CCC", "cid": 16663, "name": "Compound_16663", "mw": 128.26 }, { "smiles": "CCCCCC(C)CC", "cid": 16664, "name": "Compound_16664", "mw": 128.26 }, { "smiles": "CCCCC(C)CCC", "cid": 16665, "name": "Compound_16665", "mw": 128.26 }, { "smiles": "C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C", "cid": 16666, "name": "Compound_16666", "mw": 156.27 }, { "smiles": "CNC1=CC=CC2=CC=CC=C21", "cid": 16667, "name": "Compound_16667", "mw": 157.22 }, { "smiles": "COC1=CC=CC2=CC=CC=C21", "cid": 16668, "name": "Compound_16668", "mw": 158.2 }, { "smiles": "CCCCOCC(COCCCC)O", "cid": 16669, "name": "Compound_16669", "mw": 204.31 }, { "smiles": "CCCCCCCOC(=O)CC", "cid": 16670, "name": "Compound_16670", "mw": 172.27 }, { "smiles": "C1CCC2=C(C1)C=CC=C2N", "cid": 16671, "name": "Compound_16671", "mw": 147.22 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)O", "cid": 16673, "name": "Compound_16673", "mw": 234.28 }, { "smiles": "CCCCN(CCCC)C(=O)OCC", "cid": 16674, "name": "Compound_16674", "mw": 201.31 }, { "smiles": "C[N+](C)(C)CC(=O)[O-].C(C(Cl)(Cl)Cl)(O)O", "cid": 16676, "name": "Compound_16676", "mw": 282.55 }, { "smiles": "C(CO[NH+]=C(N)N)C(C(=O)O)N.OS(=O)(=O)[O-]", "cid": 16677, "name": "Compound_16677", "mw": 274.26 }, { "smiles": "CC1=C(C(=CC=C1)C(C)(C)C)O", "cid": 16678, "name": "Compound_16678", "mw": 164.25 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC=CC=C3C2=O", "cid": 16679, "name": "Compound_16679", "mw": 206.24 }, { "smiles": "CC(C)(COC(=O)C=C)COC(=O)C=C", "cid": 16680, "name": "Compound_16680", "mw": 212.24 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Cd+2]", "cid": 16681, "name": "Compound_16681", "mw": 679.36 }, { "smiles": "C1C(CSS1)C(=O)O", "cid": 16682, "name": "Compound_16682", "mw": 150.22 }, { "smiles": "C1C(O1)COCCOCC2CO2", "cid": 16683, "name": "Compound_16683", "mw": 174.2 }, { "smiles": "CN1C(=O)C2=CC=CC=C2NS1(=O)=O", "cid": 16684, "name": "Compound_16684", "mw": 212.23 }, { "smiles": "C1=CC(=CC=C1SC2=CC(=C(C=C2Cl)Cl)Cl)Cl", "cid": 16685, "name": "Compound_16685", "mw": 324.06 }, { "smiles": "C1(=C(C(C(=C1Cl)Cl)(C2(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 16686, "name": "Compound_16686", "mw": 474.64 }, { "smiles": "CC(C)(C)C1CCC=CC1", "cid": 16688, "name": "Compound_16688", "mw": 138.25 }, { "smiles": "C=CC(Cl)(Cl)Cl", "cid": 16690, "name": "Compound_16690", "mw": 145.42 }, { "smiles": "CC1=C(C(=NC=C1)C)C", "cid": 16691, "name": "Compound_16691", "mw": 121.18 }, { "smiles": "C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl", "cid": 16692, "name": "Compound_16692", "mw": 403.73 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)Cl)Cl", "cid": 16693, "name": "Compound_16693", "mw": 189.04 }, { "smiles": "CC1=CC(=C(C=C1)C=C)C", "cid": 16694, "name": "Compound_16694", "mw": 132.21 }, { "smiles": "C=CC=CC=C", "cid": 16695, "name": "Compound_16695", "mw": 80.13 }, { "smiles": "CC[Hg+].OP(=O)(O)[O-]", "cid": 16696, "name": "Compound_16696", "mw": 326.64 }, { "smiles": "C(N(CP(=O)([O-])[O-])CP(=O)([O-])[O-])P(=O)(O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]", "cid": 16697, "name": "Compound_16697", "mw": 408.96 }, { "smiles": "C(N(CP(=O)(O)O)CP(=O)(O)O)P(=O)(O)O", "cid": 16698, "name": "Compound_16698", "mw": 299.05 }, { "smiles": "CCN(CC)C(=O)CC(=O)C", "cid": 16699, "name": "Compound_16699", "mw": 157.21 }, { "smiles": "CCCCCCCCCCCCOS(=O)(=O)[O-].[NH4+]", "cid": 16700, "name": "Compound_16700", "mw": 283.43 }, { "smiles": "CC(=O)CCCC1=CC=CC=C1", "cid": 16701, "name": "Compound_16701", "mw": 162.23 }, { "smiles": "C1=CC(=CC(=C1)N)C#N", "cid": 16702, "name": "Compound_16702", "mw": 118.14 }, { "smiles": "CCC=CC1(C(=O)NC(=O)NC1=O)CC", "cid": 16703, "name": "Compound_16703", "mw": 210.23 }, { "smiles": "C1C(O1)COCC2CO2", "cid": 16704, "name": "Compound_16704", "mw": 130.14 }, { "smiles": "C[N+](C)(C)CCC(CC=C)(C1=CC=C(C=C1)Cl)O.[I-]", "cid": 16707, "name": "Compound_16707", "mw": 395.71 }, { "smiles": "CC(=C)CC(CC[NH+](C)C)(C1=CC=C(C=C1)OC)O.[Cl-]", "cid": 16709, "name": "Compound_16709", "mw": 299.84 }, { "smiles": "CC(=C)CC(CCN(C)C)(C1=CC=C(C=C1)OC)O", "cid": 16710, "name": "Compound_16710", "mw": 263.38 }, { "smiles": "CCCCCCCCCCCCCC=CC(C(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O", "cid": 16711, "name": "Compound_16711", "mw": 461.64 }, { "smiles": "CC(C)OC(=O)NC1=CC=C(C=C1)Cl", "cid": 16712, "name": "Compound_16712", "mw": 213.66 }, { "smiles": "CNCC1COC2=CC=CC=C2O1", "cid": 16714, "name": "Compound_16714", "mw": 179.22 }, { "smiles": "CCCCCCCCC#N", "cid": 16715, "name": "Compound_16715", "mw": 139.24 }, { "smiles": "CC(=O)C1=CC=CC=C1OC(=O)C", "cid": 16716, "name": "Compound_16716", "mw": 178.19 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)N", "cid": 16717, "name": "Compound_16717", "mw": 169.23 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)N=C=O", "cid": 16718, "name": "Compound_16718", "mw": 169.18 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2N)N", "cid": 16719, "name": "Compound_16719", "mw": 158.2 }, { "smiles": "C1=CC2=C(C=CC=C2N)C(=C1)N", "cid": 16720, "name": "Compound_16720", "mw": 158.2 }, { "smiles": "C1=CC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C(=C1)[N+](=O)[O-]", "cid": 16721, "name": "Compound_16721", "mw": 263.16 }, { "smiles": "CCCCCCCCCCC#N", "cid": 16722, "name": "Compound_16722", "mw": 167.3 }, { "smiles": "C1(=O)C(=O)NC(=O)NC1=O.O", "cid": 16723, "name": "Compound_16723", "mw": 160.08 }, { "smiles": "CC1=CC[C@@H](CC1=O)C(=C)C", "cid": 16724, "name": "Compound_16724", "mw": 150.22 }, { "smiles": "C1(=O)NC(=O)N(C(=O)N1Cl)Cl", "cid": 16726, "name": "Compound_16726", "mw": 197.97 }, { "smiles": "CN1C2=CC=CC=C2CN(C3=CC=CC=C31)CCN(C)C", "cid": 16728, "name": "Compound_16728", "mw": 281.4 }, { "smiles": "CN(C)CCN1CC2=CC=CC=C2NC3=CC=CC=C31", "cid": 16730, "name": "Compound_16730", "mw": 267.38 }, { "smiles": "CN(C)CCN1CC2=CC=CC=C2NC3=C1C=CC(=C3)Cl", "cid": 16731, "name": "Compound_16731", "mw": 301.82 }, { "smiles": "CC1=C2C=C(C(=CC2=CC=C1)C)C", "cid": 16732, "name": "Compound_16732", "mw": 170.25 }, { "smiles": "CC1=C(C2=CC=CC=C2C=C1)N", "cid": 16733, "name": "Compound_16733", "mw": 157.22 }, { "smiles": "C[NH+](C)CCOC(=O)COC1=CC=C(C=C1)F.[Cl-]", "cid": 16734, "name": "Compound_16734", "mw": 277.72 }, { "smiles": "CN(C)CCOC(=O)COC1=CC=C(C=C1)F", "cid": 16735, "name": "Compound_16735", "mw": 241.26 }, { "smiles": "C1=CC2=C(C=C1C(F)(F)F)C(=NN2)N", "cid": 16736, "name": "Compound_16736", "mw": 201.15 }, { "smiles": "CCCOP(=S)(OCCC)S", "cid": 16737, "name": "Compound_16737", "mw": 214.29 }, { "smiles": "CC1=C(C=CC(=C1)OP(=O)(OC)OC)[N+](=O)[O-]", "cid": 16738, "name": "Compound_16738", "mw": 261.17 }, { "smiles": "C1CC[NH+](C1)C(=O)C2(CC[NH+](CC2)C(CCC(=O)C3=CC=CC=C3)F)C4=CC(=CC=C4)Cl.C(=O)(C(=O)[O-])[O-]", "cid": 16739, "name": "Compound_16739", "mw": 547.02 }, { "smiles": "C1CCN(C1)C(=O)C2(CCN(CC2)C(CCC(=O)C3=CC=CC=C3)F)C4=CC(=CC=C4)Cl", "cid": 16740, "name": "Compound_16740", "mw": 456.99 }, { "smiles": "C1=CC=C(C=C1)CCN=C=S", "cid": 16741, "name": "Compound_16741", "mw": 163.25 }, { "smiles": "C(=C(Cl)Cl)(C(=O)O)Cl", "cid": 16742, "name": "Compound_16742", "mw": 175.4 }, { "smiles": "CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Br)CC2=CC=CC=C2Br.[Br-].[Br-]", "cid": 16743, "name": "Compound_16743", "mw": 786.29 }, { "smiles": "CC[N+](C)(CC)CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](C)(CC)CC.[Br-].[Br-]", "cid": 16745, "name": "Compound_16745", "mw": 554.41 }, { "smiles": "CC(=C[C@@H]1[C@H](C1(C)C)C(=O)O)C", "cid": 16747, "name": "Compound_16747", "mw": 168.24 }, { "smiles": "CC(=O)OC1=C(C=C(C=C1)OC2=C(C=C(C=C2I)C(=O)O)I)I", "cid": 16748, "name": "Compound_16748", "mw": 649.94 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCCC2CCCO2)C3=CC=CC=C3", "cid": 16749, "name": "Compound_16749", "mw": 345.48 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCCCC2CCCO2)C3=CC=CC=C3", "cid": 16750, "name": "Compound_16750", "mw": 359.51 }, { "smiles": "CN1C2=C(C=CC1=O)C=C(C=C2)C(F)(F)F", "cid": 16751, "name": "Compound_16751", "mw": 227.18 }, { "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C5=CC=NC=C5)O)C)O)F)C", "cid": 16752, "name": "Compound_16752", "mw": 497.56 }, { "smiles": "C[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC.[Cl-]", "cid": 16753, "name": "Compound_16753", "mw": 391.9 }, { "smiles": "CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC", "cid": 16754, "name": "Compound_16754", "mw": 355.43 }, { "smiles": "CC[N+](C)(CC)CC#CC1(C2=CC=CC=C2C3=CC=CC=C31)O.[Br-]", "cid": 16755, "name": "Compound_16755", "mw": 386.33 }, { "smiles": "C1=CC=C(C=C1)CCCCC(=O)O", "cid": 16757, "name": "Compound_16757", "mw": 178.23 }, { "smiles": "C1CN1C(=O)NCCCCCCNC(=O)N2CC2", "cid": 16758, "name": "Compound_16758", "mw": 254.33 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)O.C(CO)N", "cid": 16759, "name": "Compound_16759", "mw": 343.55 }, { "smiles": "CC1=CC=CC=C1NC2=NC(=NC(=N2)Cl)Cl", "cid": 16760, "name": "Compound_16760", "mw": 255.11 }, { "smiles": "CC1=CC=C(C=C1)NC2=NC(=NC(=N2)Cl)Cl", "cid": 16761, "name": "Compound_16761", "mw": 255.11 }, { "smiles": "C1=CC=C(C(=C1)NC2=NC(=NC(=N2)NC3=CC=CC=C3Cl)NC4=CC=CC=C4Cl)Cl", "cid": 16762, "name": "Compound_16762", "mw": 457.75 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)Cl)Cl", "cid": 16763, "name": "Compound_16763", "mw": 275.53 }, { "smiles": "C1=CC(=C(C=C1Cl)NC2=NC(=NC(=N2)Cl)Cl)Cl", "cid": 16764, "name": "Compound_16764", "mw": 309.97 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)NC2=NC(=NC(=N2)Cl)Cl", "cid": 16765, "name": "Compound_16765", "mw": 344.42 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)Cl)Cl", "cid": 16766, "name": "Compound_16766", "mw": 241.08 }, { "smiles": "CCCC[Sn](=O)O", "cid": 16767, "name": "Compound_16767", "mw": 208.83 }, { "smiles": "CCC(CC)C(=O)NC(=O)N", "cid": 16768, "name": "Compound_16768", "mw": 158.2 }, { "smiles": "COP(=O)(OC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl", "cid": 16769, "name": "Compound_16769", "mw": 331.52 }, { "smiles": "C1=CC(=CC=C1SN=NC2=CC(=C(C=C2Cl)Cl)Cl)Cl", "cid": 16770, "name": "Compound_16770", "mw": 352.07 }, { "smiles": "CCCCCCCCCCCCNCC(=O)O", "cid": 16771, "name": "Compound_16771", "mw": 243.39 }, { "smiles": "C1=CC2=C(C=C1Cl)OC(=O)N2CO", "cid": 16772, "name": "Compound_16772", "mw": 199.59 }, { "smiles": "CCOP(=S)(OCC)SCSC1=C(C=CC(=C1)Cl)Cl", "cid": 16773, "name": "Compound_16773", "mw": 377.32 }, { "smiles": "CCOP(=S)(OCC)SCC(=O)NC(C)C", "cid": 16774, "name": "Compound_16774", "mw": 285.37 }, { "smiles": "CNC(=O)CCSCCSP(=O)(OC)OC", "cid": 16775, "name": "Compound_16775", "mw": 287.34 }, { "smiles": "CCCCC=CCCC=O", "cid": 16777, "name": "Compound_16777", "mw": 140.23 }, { "smiles": "CCC=CCCCCC=O", "cid": 16778, "name": "Compound_16778", "mw": 140.23 }, { "smiles": "C1=C(C=C(C(=C1NC(=O)C2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl)Cl", "cid": 16779, "name": "Compound_16779", "mw": 401.46 }, { "smiles": "C1CC2(CCC1(CC2)[NH2+]CC3=CC=CC=C3Cl)[NH2+]CC4=CC=CC=C4Cl.[Cl-].[Cl-]", "cid": 16780, "name": "Compound_16780", "mw": 462.29 }, { "smiles": "C1CC2(CCC1(CC2)NCC3=CC=CC=C3Cl)NCC4=CC=CC=C4Cl", "cid": 16781, "name": "Compound_16781", "mw": 389.37 }, { "smiles": "CC(=O)OO[N+](=O)[O-]", "cid": 16782, "name": "Compound_16782", "mw": 121.05 }, { "smiles": "C1=CC=C(C=C1)[Hg]NC(=O)N", "cid": 16783, "name": "Compound_16783", "mw": 336.74 }, { "smiles": "CCC[Sn](CCC)(CCC)Cl", "cid": 16784, "name": "Compound_16784", "mw": 283.43 }, { "smiles": "C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CO)O)O)N)N", "cid": 16785, "name": "Compound_16785", "mw": 484.5 }, { "smiles": "C1=C(C=C(C(=C1C(=O)N)Cl)N)Cl", "cid": 16786, "name": "Compound_16786", "mw": 205.04 }, { "smiles": "CCCC(C)C1=CC(=CC=C1)OC(=O)NC", "cid": 16787, "name": "Compound_16787", "mw": 221.3 }, { "smiles": "CCC1=C(C(=CC=C1)CC)OC(=O)C(C)[NH+](CC)CC.[Cl-]", "cid": 16788, "name": "Compound_16788", "mw": 313.87 }, { "smiles": "CCC1=C(C(=CC=C1)CC)OC(=O)C(C)N(CC)CC", "cid": 16789, "name": "Compound_16789", "mw": 277.41 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2C(=O)O)O", "cid": 16790, "name": "Compound_16790", "mw": 188.18 }, { "smiles": "CC[NH+](CC)CC(=O)OC1=C(C=CC=C1Cl)C.[Cl-]", "cid": 16791, "name": "Compound_16791", "mw": 292.21 }, { "smiles": "CCN(CC)CC(=O)OC1=C(C=CC=C1Cl)C", "cid": 16792, "name": "Compound_16792", "mw": 255.75 }, { "smiles": "CC(=O)O[C@H]1C(CC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)C)C)OC(=O)C", "cid": 16793, "name": "Compound_16793", "mw": 414.5 }, { "smiles": "C1=CC=C(C(=C1)C(F)(F)F)N=C=O", "cid": 16794, "name": "Compound_16794", "mw": 187.12 }, { "smiles": "C1C(=O)NC2=C(C=C(C=C2)C(F)(F)F)C(=N1)C3=CC=CC=C3", "cid": 16795, "name": "Compound_16795", "mw": 304.27 }, { "smiles": "CCOC(=O)C(=CC1=CC2=C(C=C1)OCO2)C#N", "cid": 16796, "name": "Compound_16796", "mw": 245.23 }, { "smiles": "C[Si]12OCCN(CCO1)CCO2", "cid": 16797, "name": "Compound_16797", "mw": 189.29 }, { "smiles": "CN1C2CCCC1CC(C2)OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 16798, "name": "Compound_16798", "mw": 349.47 }, { "smiles": "CCCCCC1=CC=CC=N1", "cid": 16800, "name": "Compound_16800", "mw": 149.24 }, { "smiles": "CCC1C2=CC=CC=C2C3=CC=CC=C13", "cid": 16801, "name": "Compound_16801", "mw": 194.28 }, { "smiles": "C1=CC=C2C(=C1)N=C(O2)C3=CN=CC=C3", "cid": 16803, "name": "Compound_16803", "mw": 196.21 }, { "smiles": "C1=CC=C2C(=C1)N=C(O2)C3=CC=NC=C3", "cid": 16804, "name": "Compound_16804", "mw": 196.21 }, { "smiles": "CCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4OC(=O)CC)C)C", "cid": 16805, "name": "Compound_16805", "mw": 402.58 }, { "smiles": "CC(=O)ON=C1C=CC(=O)C(=O)C=C1", "cid": 16806, "name": "Compound_16806", "mw": 193.16 }, { "smiles": "C1=CC(=O)C(=CC=C1N=O)O", "cid": 16807, "name": "Compound_16807", "mw": 151.12 }, { "smiles": "CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C.Cl", "cid": 16808, "name": "Compound_16808", "mw": 261.76 }, { "smiles": "C[NH+](C)CCOC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 16809, "name": "Compound_16809", "mw": 320.82 }, { "smiles": "CN(C)CCOC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 16810, "name": "Compound_16810", "mw": 284.36 }, { "smiles": "CNC.COC1=C(C=CC(=C1C(=O)O)Cl)Cl", "cid": 16811, "name": "Compound_16811", "mw": 266.12 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C=CC4=C3C=CC(=C4)S(=O)(=O)[O-])O.[Na+].[Na+]", "cid": 16813, "name": "Compound_16813", "mw": 502.44 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C=CC4=C3C=CC(=C4)S(=O)(=O)O)O", "cid": 16814, "name": "Compound_16814", "mw": 458.47 }, { "smiles": "C1=CC(=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 16815, "name": "Compound_16815", "mw": 249.65 }, { "smiles": "CC1=CC(=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 16816, "name": "Compound_16816", "mw": 229.23 }, { "smiles": "C[C@H]1[C@@H](C[C@H](O1)C[N+](C)(C)C)O.[Cl-]", "cid": 16817, "name": "Compound_16817", "mw": 209.72 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C(=C[C@]34C)O", "cid": 16818, "name": "Compound_16818", "mw": 316.44 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC(=O)C4=O", "cid": 16819, "name": "Compound_16819", "mw": 258.28 }, { "smiles": "C1=CC2=C3C(=CC=C4C3=C1C=CC4=O)C(=O)C=C2", "cid": 16820, "name": "Compound_16820", "mw": 232.24 }, { "smiles": "CCCCCCCCC1CCC(=O)O1", "cid": 16821, "name": "Compound_16821", "mw": 198.31 }, { "smiles": "COC1=C(C=CC(=C1)CCCO)O", "cid": 16822, "name": "Compound_16822", "mw": 182.22 }, { "smiles": "C1C=CCC(C1C(=O)O)C(=O)O", "cid": 16823, "name": "Compound_16823", "mw": 170.16 }, { "smiles": "COC1=C(C(=C(C=C1Cl)Cl)Cl)C(=O)O", "cid": 16824, "name": "Compound_16824", "mw": 255.48 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)OCC(=O)O.C(CO)NCCO", "cid": 16825, "name": "Compound_16825", "mw": 326.18 }, { "smiles": "CCCC(C)C(=O)NC1=CC(=C(C=C1)C)Cl", "cid": 16826, "name": "Compound_16826", "mw": 239.75 }, { "smiles": "COCCC[NH2+]CC1COC2=CC=CC=C2O1.[Cl-]", "cid": 16827, "name": "Compound_16827", "mw": 273.76 }, { "smiles": "COCCCNCC1COC2=CC=CC=C2O1", "cid": 16828, "name": "Compound_16828", "mw": 237.3 }, { "smiles": "C1=CC=C(C=C1)CC2C(=O)NC(C(=O)N2)CC3=CC=CC=C3", "cid": 16829, "name": "Compound_16829", "mw": 294.35 }, { "smiles": "COC1=C(C=CC(=C1)C=CC(=O)OC)O", "cid": 16830, "name": "Compound_16830", "mw": 208.21 }, { "smiles": "CC(C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N(C)C)C)C)N(C)C(=O)C", "cid": 16831, "name": "Compound_16831", "mw": 402.67 }, { "smiles": "CCCCCC(=O)OC(C)C", "cid": 16832, "name": "Compound_16832", "mw": 158.24 }, { "smiles": "CCCCCCCCCC(=O)OC(C)C", "cid": 16833, "name": "Compound_16833", "mw": 214.35 }, { "smiles": "C1CCOC(C1)N2C=NC3=C(N=CN=C32)NCC4=CC=CC=C4", "cid": 16834, "name": "Compound_16834", "mw": 309.37 }, { "smiles": "CCCC(C)C(C)O", "cid": 16835, "name": "Compound_16835", "mw": 116.2 }, { "smiles": "CCOC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N.Cl", "cid": 16836, "name": "Compound_16836", "mw": 292.77 }, { "smiles": "CCOC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N", "cid": 16837, "name": "Compound_16837", "mw": 256.31 }, { "smiles": "CCCCSC1=NC2=CC=CC=C2S1", "cid": 16838, "name": "Compound_16838", "mw": 223.37 }, { "smiles": "C1=C(C=C(C(=C1Cl)O)Cl)C=O", "cid": 16839, "name": "Compound_16839", "mw": 191.01 }, { "smiles": "CSC(=S)SC", "cid": 16840, "name": "Compound_16840", "mw": 138.28 }, { "smiles": "CCSC(=S)SCC", "cid": 16841, "name": "Compound_16841", "mw": 166.34 }, { "smiles": "CCN1C(=O)CCC1=O", "cid": 16842, "name": "Compound_16842", "mw": 127.14 }, { "smiles": "C(F)(F)(F)I", "cid": 16843, "name": "Compound_16843", "mw": 195.91 }, { "smiles": "CCN(CC)C(=O)CCl", "cid": 16844, "name": "Compound_16844", "mw": 149.62 }, { "smiles": "CC(C)CCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO", "cid": 16845, "name": "Compound_16845", "mw": 646.86 }, { "smiles": "CCCOC(=O)C1=CC=CC=C1", "cid": 16846, "name": "Compound_16846", "mw": 164.2 }, { "smiles": "C1C2C(COC2=O)C(C3=CC(=C(C=C31)O)O)C4=CC(=C(C=C4)O)O", "cid": 16847, "name": "Compound_16847", "mw": 328.32 }, { "smiles": "COC1=C(C=C(C=C1)C=CC(=O)O)OC", "cid": 16848, "name": "Compound_16848", "mw": 208.21 }, { "smiles": "C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O", "cid": 16850, "name": "Compound_16850", "mw": 332.31 }, { "smiles": "C[As](=O)(O)[O-].[NH4+]", "cid": 16851, "name": "Compound_16851", "mw": 157.0 }, { "smiles": "C1CC(C(=N)C1)C#N", "cid": 16852, "name": "Compound_16852", "mw": 108.14 }, { "smiles": "CCCC1(CCN(C1)C)C2=CC(=CC=C2)O.Cl", "cid": 16853, "name": "Compound_16853", "mw": 255.79 }, { "smiles": "C1=CC(=C(C=C1NC(=O)N)Cl)Cl", "cid": 16854, "name": "Compound_16854", "mw": 205.04 }, { "smiles": "COC1=C(C=C2C[NH2+]CCC2=C1)OC.[Cl-]", "cid": 16855, "name": "Compound_16855", "mw": 229.71 }, { "smiles": "CCCCOC1=C(C=C(C=C1)CC(=O)NO)C", "cid": 16856, "name": "Compound_16856", "mw": 237.3 }, { "smiles": "C1=C(C=C(C(=C1I)I)I)C(=O)O", "cid": 16857, "name": "Compound_16857", "mw": 499.81 }, { "smiles": "C1=C2C(=CC(=C1[N+](=O)[O-])[N+](=O)[O-])N=C(N2)C(F)(F)F", "cid": 16858, "name": "Compound_16858", "mw": 276.13 }, { "smiles": "C1=C2C(=CC(=C1Cl)Cl)N=C(N2)C(F)(F)F", "cid": 16859, "name": "Compound_16859", "mw": 255.03 }, { "smiles": "C1=CC2=C(C(=C1)Cl)N=C(N2)C(F)(F)F", "cid": 16860, "name": "Compound_16860", "mw": 220.58 }, { "smiles": "C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)F", "cid": 16861, "name": "Compound_16861", "mw": 261.21 }, { "smiles": "C1=CC=C(C=C1)NNC(=O)CF", "cid": 16862, "name": "Compound_16862", "mw": 168.17 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=NC(=NC(=N2)F)F", "cid": 16863, "name": "Compound_16863", "mw": 254.15 }, { "smiles": "CC(C)C(=O)OCC=C(C)CCC=C(C)C", "cid": 16864, "name": "Compound_16864", "mw": 224.34 }, { "smiles": "CC(=O)OC1=CC=C(C=C1)C(=O)O", "cid": 16865, "name": "Compound_16865", "mw": 180.16 }, { "smiles": "C(=CCl)C(=O)O", "cid": 16866, "name": "Compound_16866", "mw": 106.51 }, { "smiles": "CC1=NCCS1", "cid": 16867, "name": "Compound_16867", "mw": 101.17 }, { "smiles": "C1=CC(=CC(=C1)S(=O)(=O)[O-])N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O.[Na+].[Na+]", "cid": 16868, "name": "Compound_16868", "mw": 452.38 }, { "smiles": "C1=CC(=CC(=C1)S(=O)(=O)O)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O", "cid": 16869, "name": "Compound_16869", "mw": 408.41 }, { "smiles": "CN(C)C1=CC(=O)C2=CC=CC=C2C1=O", "cid": 16870, "name": "Compound_16870", "mw": 201.22 }, { "smiles": "COC1=CC(=O)C2=CC=CC=C2C1=O", "cid": 16871, "name": "Compound_16871", "mw": 188.18 }, { "smiles": "CCCCCCOC(=O)C(C)C", "cid": 16872, "name": "Compound_16872", "mw": 172.27 }, { "smiles": "CCC(C)(C)C1=CC(=CC(=C1O)C(C)(C)CC)O", "cid": 16874, "name": "Compound_16874", "mw": 250.38 }, { "smiles": "CCCCCCCCCCC(C)Cl", "cid": 16875, "name": "Compound_16875", "mw": 204.78 }, { "smiles": "CCC(C)CCCCCl", "cid": 16876, "name": "Compound_16876", "mw": 148.68 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)OC.[Cl-]", "cid": 16877, "name": "Compound_16877", "mw": 287.79 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)OC", "cid": 16878, "name": "Compound_16878", "mw": 251.33 }, { "smiles": "CCCOC1=CC=C(C=C1)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 16879, "name": "Compound_16879", "mw": 315.84 }, { "smiles": "CCCOC1=CC=C(C=C1)C(=O)OCCN(CC)CC", "cid": 16880, "name": "Compound_16880", "mw": 279.38 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCN(CC)CC.Cl", "cid": 16881, "name": "Compound_16881", "mw": 329.87 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCN(CC)CC", "cid": 16882, "name": "Compound_16882", "mw": 293.41 }, { "smiles": "C=CC1=CC=C(C=C1)C2=CC=CC=C2", "cid": 16883, "name": "Compound_16883", "mw": 180.25 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)Cl)[N+](=O)[O-]", "cid": 16884, "name": "Compound_16884", "mw": 286.08 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)NC3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]", "cid": 16885, "name": "Compound_16885", "mw": 387.74 }, { "smiles": "C1C(C(OC1N2C=NC(=NC2=O)N)CO)O", "cid": 16886, "name": "Compound_16886", "mw": 228.21 }, { "smiles": "CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+]", "cid": 16887, "name": "Compound_16887", "mw": 808.86 }, { "smiles": "C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=C3", "cid": 16889, "name": "Compound_16889", "mw": 326.42 }, { "smiles": "CC1(O[C@@H]2C[C@H]3C4CCC5CC(=O)CCC5([C@]4([C@H](CC3([C@@]2(O1)C(=O)CO)C)O)F)C)C", "cid": 16890, "name": "Compound_16890", "mw": 438.54 }, { "smiles": "CC(=C)C(=O)OCCOCCOC(=O)C(=C)C", "cid": 16891, "name": "Compound_16891", "mw": 242.27 }, { "smiles": "C1=CC=C(C(=C1)CN(CCCl)CCCl)Br", "cid": 16892, "name": "Compound_16892", "mw": 311.05 }, { "smiles": "C1=CC(=CC(=C1)Br)CN(CCCl)CCCl", "cid": 16893, "name": "Compound_16893", "mw": 311.05 }, { "smiles": "C1=CC=C(C(=C1)CN(CCCl)CCCl)Cl", "cid": 16894, "name": "Compound_16894", "mw": 266.6 }, { "smiles": "C1=CC(=CC(=C1)Cl)CN(CCCl)CCCl", "cid": 16895, "name": "Compound_16895", "mw": 266.6 }, { "smiles": "CC1=C(C=CC(=C1)Br)O", "cid": 16896, "name": "Compound_16896", "mw": 187.04 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=CC=C2O", "cid": 16897, "name": "Compound_16897", "mw": 198.23 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCC(=O)O", "cid": 16898, "name": "Compound_16898", "mw": 326.56 }, { "smiles": "CCCCCC=CC=CC=O", "cid": 16899, "name": "Compound_16899", "mw": 152.24 }, { "smiles": "CCCCCC=CC=O", "cid": 16900, "name": "Compound_16900", "mw": 126.2 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 16901, "name": "Compound_16901", "mw": 334.2 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C", "cid": 16902, "name": "Compound_16902", "mw": 399.62 }, { "smiles": "CCNNC(=O)C1=CC=NC=C1", "cid": 16904, "name": "Compound_16904", "mw": 165.2 }, { "smiles": "C1=CC=C2C(=C1)C(=C(N2)O)N=N", "cid": 16906, "name": "Compound_16906", "mw": 161.16 }, { "smiles": "COC(=O)CS", "cid": 16907, "name": "Compound_16907", "mw": 106.15 }, { "smiles": "CCCCF", "cid": 16908, "name": "Compound_16908", "mw": 76.11 }, { "smiles": "COC(=O)C=CCF", "cid": 16909, "name": "Compound_16909", "mw": 118.11 }, { "smiles": "C1=C(C=C(C(=C1F)F)F)F", "cid": 16910, "name": "Compound_16910", "mw": 150.07 }, { "smiles": "CCCC(C)(C)CO", "cid": 16911, "name": "Compound_16911", "mw": 116.2 }, { "smiles": "CCCCC(C)(C)CO", "cid": 16912, "name": "Compound_16912", "mw": 130.23 }, { "smiles": "CC1(C2CCC1(C(C2)(C)O)C)C", "cid": 16913, "name": "Compound_16913", "mw": 168.28 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CC=C)C2=CC=CC=C2", "cid": 16915, "name": "Compound_16915", "mw": 273.38 }, { "smiles": "CSCCl", "cid": 16916, "name": "Compound_16916", "mw": 96.58 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)C=CC(=O)O", "cid": 16917, "name": "Compound_16917", "mw": 192.17 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)O)O)N", "cid": 16918, "name": "Compound_16918", "mw": 216.24 }, { "smiles": "CC1=CC(=CC(=C1O)C)Br", "cid": 16919, "name": "Compound_16919", "mw": 201.06 }, { "smiles": "CS(=O)(=O)OCCCCCOS(=O)(=O)C", "cid": 16920, "name": "Compound_16920", "mw": 260.33 }, { "smiles": "CC(C)OC(=O)C1=C(C=CC=C1Cl)S(=O)(=O)N", "cid": 16921, "name": "Compound_16921", "mw": 277.73 }, { "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)O)O", "cid": 16923, "name": "Compound_16923", "mw": 474.55 }, { "smiles": "C(C(F)(F)F)(C(F)(F)F)(C(F)(F)F)O", "cid": 16924, "name": "Compound_16924", "mw": 236.03 }, { "smiles": "CC1=NC2=CC=CC=C2N=C1C", "cid": 16925, "name": "Compound_16925", "mw": 158.2 }, { "smiles": "CC1=CC(=CC2=C1C(=O)C(=C3C(=O)C4=C(S3)C=C(C=C4C)Cl)S2)Cl", "cid": 16926, "name": "Compound_16926", "mw": 393.32 }, { "smiles": "COC1=C(C2=C(C(=C1)O)C(=O)C3=CC=CC=C3C2=O)N", "cid": 16927, "name": "Compound_16927", "mw": 269.26 }, { "smiles": "COC1=C(C=CC(=C1)CCO)O", "cid": 16928, "name": "Compound_16928", "mw": 168.19 }, { "smiles": "CC1=CC2=CC3=C(C=CC4=CC=CC=C43)C=C2C=C1", "cid": 16929, "name": "Compound_16929", "mw": 242.32 }, { "smiles": "CC1=CC2=C(C=C1)C=C3C(=C2)C=CC4=CC=CC=C43", "cid": 16930, "name": "Compound_16930", "mw": 242.32 }, { "smiles": "CC1=CC2=C(C=C1)C3=C(C=CC4=CC=CC=C43)C=C2", "cid": 16931, "name": "Compound_16931", "mw": 242.32 }, { "smiles": "CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4", "cid": 16932, "name": "Compound_16932", "mw": 216.28 }, { "smiles": "CC1=C2C=C3C=CC4=CC=CC=C4C3=CC2=CC=C1", "cid": 16933, "name": "Compound_16933", "mw": 242.32 }, { "smiles": "CC1=CC2=CC=CC=C2C3=C1C=CC4=CC=CC=C43", "cid": 16934, "name": "Compound_16934", "mw": 242.32 }, { "smiles": "CC1=C2C=CC3=C4C2=C(C=CC4=CC=C3)C5=CC=CC=C15", "cid": 16935, "name": "Compound_16935", "mw": 266.34 }, { "smiles": "CC1=CC2=NC3=C(C=CC4=CC=CC=C43)C(=C2C=C1)C", "cid": 16936, "name": "Compound_16936", "mw": 257.34 }, { "smiles": "C[C@]12CCC3C(C1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5[C@@]3(CCC(=O)C5)C", "cid": 16937, "name": "Compound_16937", "mw": 414.63 }, { "smiles": "CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC.[Cl-]", "cid": 16938, "name": "Compound_16938", "mw": 353.85 }, { "smiles": "CCC=CCCCCCCCC(=O)O", "cid": 16940, "name": "Compound_16940", "mw": 198.31 }, { "smiles": "CC(C[N+](C)(C)C)O.[Cl-]", "cid": 16941, "name": "Compound_16941", "mw": 153.65 }, { "smiles": "CCCCCC#CCCC", "cid": 16944, "name": "Compound_16944", "mw": 138.25 }, { "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 16945, "name": "Compound_16945", "mw": 545.55 }, { "smiles": "CCCCSC1=CC=C(C=C1)CC(=O)NO", "cid": 16946, "name": "Compound_16946", "mw": 239.34 }, { "smiles": "CCOC(=O)C1=C(C(=C(N1)C)C(=O)C)C", "cid": 16947, "name": "Compound_16947", "mw": 209.24 }, { "smiles": "C1CC2C(O2)CC1COC(=O)C3CCC4C(C3)O4", "cid": 16949, "name": "Compound_16949", "mw": 252.31 }, { "smiles": "C(C[C@@H](C(=O)O)N)CN=C(N)N[C@@H](CC(=O)O)C(=O)O", "cid": 16950, "name": "Compound_16950", "mw": 290.28 }, { "smiles": "CCCCCCCCCCCOC(=O)O", "cid": 16951, "name": "Compound_16951", "mw": 216.32 }, { "smiles": "CC(C)C1=CC=C(C=C1)C(=C)C", "cid": 16952, "name": "Compound_16952", "mw": 160.26 }, { "smiles": "CC1=CC2=C(C=C1)[N+](=C(S2)C3=CC=C(C=C3)N(C)C)C.[Cl-]", "cid": 16953, "name": "Compound_16953", "mw": 318.87 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=C(C=C3)N(CC)CC.[Cl-]", "cid": 16955, "name": "Compound_16955", "mw": 492.15 }, { "smiles": "CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Br-]", "cid": 16957, "name": "Compound_16957", "mw": 406.54 }, { "smiles": "CN(C)CC[C@@H](C1=CC=C(C=C1)Br)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O", "cid": 16959, "name": "Compound_16959", "mw": 435.32 }, { "smiles": "CN(C)CC[C@@H](C1=CC=C(C=C1)Br)C2=CC=CC=N2", "cid": 16960, "name": "Compound_16960", "mw": 319.25 }, { "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]", "cid": 16961, "name": "Compound_16961", "mw": 516.41 }, { "smiles": "C[C@@H]1CC2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)(O)O)O)C)O)F)C", "cid": 16962, "name": "Compound_16962", "mw": 472.45 }, { "smiles": "CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5", "cid": 16963, "name": "Compound_16963", "mw": 374.48 }, { "smiles": "CC(=O)OCC(=O)[C@@]12[C@@H](CC3C1(CC([C@]4(C3C[C@@H](C5=CC(=O)CCC54C)Cl)F)O)C)OC(O2)(C)C", "cid": 16964, "name": "Compound_16964", "mw": 513.0 }, { "smiles": "COC1=C2C=CC=CC2=CC3=CC=CC=C31", "cid": 16965, "name": "Compound_16965", "mw": 208.26 }, { "smiles": "COC1=CC=C(C=C1)N=NC2=CC=CC=C2", "cid": 16966, "name": "Compound_16966", "mw": 212.25 }, { "smiles": "CC(C)CCOCCC(C)O", "cid": 16967, "name": "Compound_16967", "mw": 160.26 }, { "smiles": "C=CCCCC=C", "cid": 16968, "name": "Compound_16968", "mw": 96.17 }, { "smiles": "C#CCCCCCC#C", "cid": 16969, "name": "Compound_16969", "mw": 120.19 }, { "smiles": "CCOC(=O)C=CC=CC", "cid": 16970, "name": "Compound_16970", "mw": 140.18 }, { "smiles": "COC1=CC(=CC=C1)Br", "cid": 16971, "name": "Compound_16971", "mw": 187.04 }, { "smiles": "CCCCCCCCCCCCCC(CCCCCC)C1=CC=CC=C1", "cid": 16972, "name": "Compound_16972", "mw": 358.65 }, { "smiles": "CCCCCCCCCCCC(CCCCCCCC)C1=CC=CC=C1", "cid": 16973, "name": "Compound_16973", "mw": 358.65 }, { "smiles": "CCCCCCCCCCCCCCCCCCC(C)C1=CC=CC=C1", "cid": 16974, "name": "Compound_16974", "mw": 358.65 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCC1=CC=CC=C1", "cid": 16975, "name": "Compound_16975", "mw": 358.65 }, { "smiles": "C1=CC(=C[N+](=C1)[O-])C(=O)O", "cid": 16976, "name": "Compound_16976", "mw": 139.11 }, { "smiles": "C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+]", "cid": 16977, "name": "Compound_16977", "mw": 305.41 }, { "smiles": "C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Ca+2]", "cid": 16978, "name": "Compound_16978", "mw": 229.2 }, { "smiles": "CCCCCCCCCC(CC)C1=CC=CC=C1", "cid": 16979, "name": "Compound_16979", "mw": 246.44 }, { "smiles": "CCCCCCC(CCCCCC)C1=CC=CC=C1", "cid": 16980, "name": "Compound_16980", "mw": 260.46 }, { "smiles": "CCCCCCCCCCCCCCCCCC(CC)C1=CC=CC=C1", "cid": 16981, "name": "Compound_16981", "mw": 358.65 }, { "smiles": "CCCCCCCCCCCCCCCCC(CCC)C1=CC=CC=C1", "cid": 16982, "name": "Compound_16982", "mw": 358.65 }, { "smiles": "CCCCCCCCCCCCCCCC(CCCC)C1=CC=CC=C1", "cid": 16983, "name": "Compound_16983", "mw": 358.65 }, { "smiles": "CNC1=C2C=CC=CC2=NS1", "cid": 16984, "name": "Compound_16984", "mw": 164.23 }, { "smiles": "CN(C)C1=NC(=NC(=N1)Cl)Cl", "cid": 16985, "name": "Compound_16985", "mw": 193.04 }, { "smiles": "CN(C)C=NC1=C2C(=CC(=C1)OC)C=CC=N2", "cid": 16986, "name": "Compound_16986", "mw": 229.28 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=C2Cl)[N+](=O)[O-])[N+](=O)[O-]", "cid": 16987, "name": "Compound_16987", "mw": 252.61 }, { "smiles": "C1=CC(=C(N=C1)Cl)Cl", "cid": 16988, "name": "Compound_16988", "mw": 147.99 }, { "smiles": "C1=CC(=NC(=C1)Cl)Cl", "cid": 16989, "name": "Compound_16989", "mw": 147.99 }, { "smiles": "C1=C(C(=NC(=C1Cl)Cl)Cl)Cl", "cid": 16990, "name": "Compound_16990", "mw": 216.88 }, { "smiles": "CCOP(=O)(OCC)SC", "cid": 16991, "name": "Compound_16991", "mw": 184.2 }, { "smiles": "C1CCCC(CC1)Br", "cid": 16992, "name": "Compound_16992", "mw": 177.08 }, { "smiles": "CCCCCCCCC1CO1", "cid": 16993, "name": "Compound_16993", "mw": 156.27 }, { "smiles": "CCCCOP(=O)(C)OCCCC", "cid": 16994, "name": "Compound_16994", "mw": 208.24 }, { "smiles": "CC(C)(C)N(C(C)(C)C)O", "cid": 16995, "name": "Compound_16995", "mw": 145.25 }, { "smiles": "CCCC[SnH3]", "cid": 16996, "name": "Compound_16996", "mw": 178.85 }, { "smiles": "CCC1C=CC(=O)O1", "cid": 16997, "name": "Compound_16997", "mw": 112.13 }, { "smiles": "COC(=O)C=CN1CC1", "cid": 16999, "name": "Compound_16999", "mw": 127.14 }, { "smiles": "CC1CCCC(C1=O)(C)C", "cid": 17000, "name": "Compound_17000", "mw": 140.23 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C2(CCCN)CCCN", "cid": 17001, "name": "Compound_17001", "mw": 280.41 }, { "smiles": "CC[NH+](CC)C(C)C(=O)OC1=C(C=CC=C1OC)OC.[Cl-]", "cid": 17002, "name": "Compound_17002", "mw": 317.81 }, { "smiles": "CCN(CC)C(C)C(=O)OC1=C(C=CC=C1OC)OC", "cid": 17003, "name": "Compound_17003", "mw": 281.35 }, { "smiles": "CC1=CC(=C(C=C1)O)C(C)(C)C", "cid": 17004, "name": "Compound_17004", "mw": 164.25 }, { "smiles": "CC(CC1=CC(=C(C=C1)O)O)N", "cid": 17005, "name": "Compound_17005", "mw": 167.21 }, { "smiles": "CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C(CC)Cl", "cid": 17006, "name": "Compound_17006", "mw": 400.86 }, { "smiles": "C1=COC(=C1)C=NNC(=O)N", "cid": 17007, "name": "Compound_17007", "mw": 153.14 }, { "smiles": "CC(C)CCC(=O)OC", "cid": 17008, "name": "Compound_17008", "mw": 130.19 }, { "smiles": "C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO.Cl.Cl", "cid": 17011, "name": "Compound_17011", "mw": 507.45 }, { "smiles": "C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO", "cid": 17012, "name": "Compound_17012", "mw": 434.53 }, { "smiles": "CCC12CCC3C(C1CC[C@@]2(C#CCl)O)CCC4=CC(=O)CCC34", "cid": 17013, "name": "Compound_17013", "mw": 346.9 }, { "smiles": "CCCC1CC1", "cid": 17014, "name": "Compound_17014", "mw": 84.16 }, { "smiles": "CC1=CC=C(C=C1)NC(=O)CC(=O)C", "cid": 17015, "name": "Compound_17015", "mw": 191.23 }, { "smiles": "CC1=C(C(=C(C=C1)C)O)C", "cid": 17016, "name": "Compound_17016", "mw": 136.19 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)NC=[N+](C)C.[Cl-]", "cid": 17017, "name": "Compound_17017", "mw": 241.72 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC=CC3=C2CBr", "cid": 17019, "name": "Compound_17019", "mw": 271.16 }, { "smiles": "C(CBr)C#N", "cid": 17020, "name": "Compound_17020", "mw": 133.98 }, { "smiles": "C(CCl)C(CCl)O", "cid": 17021, "name": "Compound_17021", "mw": 143.01 }, { "smiles": "C1=CC(=C(C=C1C=O)Cl)O", "cid": 17022, "name": "Compound_17022", "mw": 156.57 }, { "smiles": "CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Cd+2]", "cid": 17023, "name": "Compound_17023", "mw": 398.82 }, { "smiles": "CCC(CN(CC(CC)O)CC(CC)O)O", "cid": 17024, "name": "Compound_17024", "mw": 233.35 }, { "smiles": "CC1COC(O1)C=C", "cid": 17025, "name": "Compound_17025", "mw": 114.14 }, { "smiles": "CC1=C2C(=CC3=CC=CC=C13)C=CC4=CC=CC=C42", "cid": 17026, "name": "Compound_17026", "mw": 242.32 }, { "smiles": "C=CC1CCC1C=C", "cid": 17027, "name": "Compound_17027", "mw": 108.18 }, { "smiles": "CCCCCCCCC=CCCCCCCCC=O", "cid": 17029, "name": "Compound_17029", "mw": 266.47 }, { "smiles": "CC1=CC(=CC(=C1O)C)[N+](=O)[O-]", "cid": 17030, "name": "Compound_17030", "mw": 167.16 }, { "smiles": "CCC[NH+](CCC)CCSC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 17031, "name": "Compound_17031", "mw": 392.01 }, { "smiles": "CCCN(CCC)CCSC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 17032, "name": "Compound_17032", "mw": 355.55 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C(C)(C1=CC=CC=C1)C2=CC=CC=C2.[I-]", "cid": 17033, "name": "Compound_17033", "mw": 467.39 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH+](C)C.[Cl-]", "cid": 17035, "name": "Compound_17035", "mw": 363.89 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C", "cid": 17036, "name": "Compound_17036", "mw": 327.42 }, { "smiles": "C1=CC=C(C=C1)C2=C(SSC2=O)Cl", "cid": 17037, "name": "Compound_17037", "mw": 228.72 }, { "smiles": "C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl", "cid": 17038, "name": "Compound_17038", "mw": 349.07 }, { "smiles": "CC1=CC(=C(C(=C1)OC(=O)NC)Cl)C", "cid": 17039, "name": "Compound_17039", "mw": 213.66 }, { "smiles": "CC1=C(C=C(C=C1)OC(=O)NC)C", "cid": 17040, "name": "Compound_17040", "mw": 179.22 }, { "smiles": "CCOC(=O)CSP(=O)(OCC)OCC", "cid": 17041, "name": "Compound_17041", "mw": 256.26 }, { "smiles": "C1C(COC(O1)C2=CC=CC=C2)(CO)CO", "cid": 17042, "name": "Compound_17042", "mw": 224.26 }, { "smiles": "CCCCCCCCCCCCCCCl", "cid": 17043, "name": "Compound_17043", "mw": 232.84 }, { "smiles": "CC(CCl)[N+](=O)[O-]", "cid": 17044, "name": "Compound_17044", "mw": 123.54 }, { "smiles": "CC(C)(C)NC=O", "cid": 17045, "name": "Compound_17045", "mw": 101.15 }, { "smiles": "C1C(O1)COCCCCOCC2CO2", "cid": 17046, "name": "Compound_17046", "mw": 202.25 }, { "smiles": "CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)[N+](=O)[O-]", "cid": 17047, "name": "Compound_17047", "mw": 307.31 }, { "smiles": "C1C(O1)CCCCC2CO2", "cid": 17048, "name": "Compound_17048", "mw": 142.2 }, { "smiles": "CCCCOCC1CO1", "cid": 17049, "name": "Compound_17049", "mw": 130.19 }, { "smiles": "CCN(CC)CCOC(=O)C=C", "cid": 17050, "name": "Compound_17050", "mw": 171.24 }, { "smiles": "COC1=C(C=C2C(=C1)C=CN2)OCC3=CC=CC=C3", "cid": 17051, "name": "Compound_17051", "mw": 253.3 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CC[NH+]3CCCC3.[Cl-]", "cid": 17052, "name": "Compound_17052", "mw": 280.8 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CCN3CCCC3", "cid": 17053, "name": "Compound_17053", "mw": 244.34 }, { "smiles": "C1(=NC(=NC(=N1)N(Cl)Cl)N(Cl)Cl)N(Cl)Cl", "cid": 17054, "name": "Compound_17054", "mw": 332.79 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O)OC)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])O.[Na+].[Na+]", "cid": 17055, "name": "Compound_17055", "mw": 758.7 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)O)OC)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)O", "cid": 17056, "name": "Compound_17056", "mw": 714.73 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)[O-])N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+]", "cid": 17057, "name": "Compound_17057", "mw": 830.72 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O", "cid": 17058, "name": "Compound_17058", "mw": 764.78 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+]", "cid": 17059, "name": "Compound_17059", "mw": 992.82 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O", "cid": 17060, "name": "Compound_17060", "mw": 904.89 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=CC(=C(C=C5)O)C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", "cid": 17061, "name": "Compound_17061", "mw": 611.55 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=CC(=C(C=C5)O)C(=O)O)S(=O)(=O)O", "cid": 17062, "name": "Compound_17062", "mw": 567.58 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C6C=CC(=CC6=CC(=C5N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", "cid": 17063, "name": "Compound_17063", "mw": 801.79 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C6C=CC(=CC6=CC(=C5N)S(=O)(=O)O)S(=O)(=O)O", "cid": 17064, "name": "Compound_17064", "mw": 757.83 }, { "smiles": "CC1=CC(=C(C(=C1N)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)[O-])N)N=NC5=C(C=C6C=C(C(=C(C6=C5)O)N=NC7=CC=C(C8=CC=CC=C87)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", "cid": 17065, "name": "Compound_17065", "mw": 1118.96 }, { "smiles": "CC1=CC(=C(C(=C1N)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O)N)N=NC5=C(C=C6C=C(C(=C(C6=C5)O)N=NC7=CC=C(C8=CC=CC=C87)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O", "cid": 17066, "name": "Compound_17066", "mw": 1031.04 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)[O-])N=NC5=CC(=C(C=C5)O)C(=O)[O-].[Na+].[Na+]", "cid": 17067, "name": "Compound_17067", "mw": 627.55 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)O)N=NC5=CC(=C(C=C5)O)C(=O)O", "cid": 17068, "name": "Compound_17068", "mw": 583.58 }, { "smiles": "CCN(CC)C(=O)C(Cl)(Cl)Cl", "cid": 17071, "name": "Compound_17071", "mw": 218.51 }, { "smiles": "CC(C)CCCCCCO", "cid": 17072, "name": "Compound_17072", "mw": 144.26 }, { "smiles": "C=C(C(CCl)Cl)Cl", "cid": 17073, "name": "Compound_17073", "mw": 159.44 }, { "smiles": "C(C=C(CCl)Cl)Cl", "cid": 17074, "name": "Compound_17074", "mw": 159.44 }, { "smiles": "C(C(C(C(Cl)Cl)(Cl)Cl)Cl)Cl", "cid": 17075, "name": "Compound_17075", "mw": 264.79 }, { "smiles": "CCN(CC)C(=O)CC1=CC=CC=C1", "cid": 17076, "name": "Compound_17076", "mw": 191.27 }, { "smiles": "CC1=CC(=C(C(=C1)Cl)O)Cl", "cid": 17077, "name": "Compound_17077", "mw": 177.03 }, { "smiles": "CC1=CC(=C(C(=C1)Br)O)Br", "cid": 17078, "name": "Compound_17078", "mw": 265.93 }, { "smiles": "C(CCC#N)CCN", "cid": 17079, "name": "Compound_17079", "mw": 112.18 }, { "smiles": "CCCCCC(=O)SC(C)CC", "cid": 17080, "name": "Compound_17080", "mw": 188.34 }, { "smiles": "CCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCC", "cid": 17081, "name": "Compound_17081", "mw": 482.79 }, { "smiles": "CCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCCC", "cid": 17082, "name": "Compound_17082", "mw": 502.78 }, { "smiles": "C(CCCCCN)CCCCC(=O)O", "cid": 17083, "name": "Compound_17083", "mw": 201.31 }, { "smiles": "CCN(CC)C(=O)C1=C(ON=C1C)C", "cid": 17084, "name": "Compound_17084", "mw": 196.25 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCC(=O)O", "cid": 17085, "name": "Compound_17085", "mw": 354.62 }, { "smiles": "COC1=CC=CC2=C1NC=C2CC[NH3+].[Cl-]", "cid": 17086, "name": "Compound_17086", "mw": 226.71 }, { "smiles": "COC1=CC=CC2=C1NC=C2CCN", "cid": 17087, "name": "Compound_17087", "mw": 190.25 }, { "smiles": "CN1C=NC2=CC=CC=C2C1=O", "cid": 17088, "name": "Compound_17088", "mw": 160.18 }, { "smiles": "CC1=C(C=CC(=C1)Cl)OCC(=O)OC", "cid": 17089, "name": "Compound_17089", "mw": 214.65 }, { "smiles": "CC(CCC=C(C)C)C=C", "cid": 17090, "name": "Compound_17090", "mw": 138.25 }, { "smiles": "CC1=C(C2=CC=CC=C2N=C1)C", "cid": 17091, "name": "Compound_17091", "mw": 157.22 }, { "smiles": "CCCCCCCCCCCC#N", "cid": 17092, "name": "Compound_17092", "mw": 181.32 }, { "smiles": "CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.C(=O)(C(=O)O)O.C(=O)(C(=O)[O-])O", "cid": 17093, "name": "Compound_17093", "mw": 508.53 }, { "smiles": "C1=C(C(=C(C(=C1Br)O)Br)O)Br", "cid": 17094, "name": "Compound_17094", "mw": 346.8 }, { "smiles": "CCCCCCCCCCCC=C", "cid": 17095, "name": "Compound_17095", "mw": 182.35 }, { "smiles": "CC1=C(C2=CC=CC=C2N=C1C)C", "cid": 17096, "name": "Compound_17096", "mw": 171.24 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2)Cl)Cl", "cid": 17097, "name": "Compound_17097", "mw": 291.99 }, { "smiles": "CCCN(C1=CC=CC=C1)C(=O)C", "cid": 17098, "name": "Compound_17098", "mw": 177.25 }, { "smiles": "CC(C)C1=CC=CC=C1C(=O)O", "cid": 17099, "name": "Compound_17099", "mw": 164.2 }, { "smiles": "CC1=CCC(CC1)C(C)(C)O", "cid": 17100, "name": "Compound_17100", "mw": 154.25 }, { "smiles": "CN(C)C1=C(C=C(C=C1)N=NC2=CC=CC=C2)OC", "cid": 17101, "name": "Compound_17101", "mw": 255.32 }, { "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C=C2)O", "cid": 17102, "name": "Compound_17102", "mw": 251.29 }, { "smiles": "CC1=CC(=C(C=C1[N+](C)(C)C)C(C)C)OC(=O)N2CCCCC2.[Cl-]", "cid": 17103, "name": "Compound_17103", "mw": 354.92 }, { "smiles": "C1=CC2=C(C=C1Br)C(=C(N2)O)N=N", "cid": 17105, "name": "Compound_17105", "mw": 240.06 }, { "smiles": "C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O", "cid": 17106, "name": "Compound_17106", "mw": 164.16 }, { "smiles": "COC1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl", "cid": 17107, "name": "Compound_17107", "mw": 290.92 }, { "smiles": "CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3", "cid": 17109, "name": "Compound_17109", "mw": 234.31 }, { "smiles": "CCCCCCCCCCCCN=C(N)N.CC(=O)O", "cid": 17110, "name": "Compound_17110", "mw": 287.45 }, { "smiles": "CN(C)CCOC(=O)C=C", "cid": 17111, "name": "Compound_17111", "mw": 143.19 }, { "smiles": "C(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O", "cid": 17112, "name": "Compound_17112", "mw": 263.08 }, { "smiles": "CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2", "cid": 17113, "name": "Compound_17113", "mw": 225.25 }, { "smiles": "CCCC(=O)O.C1=CC=C(C=C1)[Hg]", "cid": 17114, "name": "Compound_17114", "mw": 365.8 }, { "smiles": "CCC[Hg]Cl", "cid": 17115, "name": "Compound_17115", "mw": 279.13 }, { "smiles": "CC[Hg].CC[Hg].OP(=O)(O)O", "cid": 17116, "name": "Compound_17116", "mw": 557.3 }, { "smiles": "C1=CC=C(C=C1)C(CNC2=NC=CC=N2)O.Cl", "cid": 17118, "name": "Compound_17118", "mw": 251.72 }, { "smiles": "C1=CC=C(C=C1)C(CNC2=NC=CC=N2)O", "cid": 17119, "name": "Compound_17119", "mw": 215.26 }, { "smiles": "C1CC=CC(C1)Cl", "cid": 17120, "name": "Compound_17120", "mw": 116.59 }, { "smiles": "CCCCCC(C=C)OC(=O)C", "cid": 17121, "name": "Compound_17121", "mw": 170.25 }, { "smiles": "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3O2)C4=NC5=CC=CC=C5O4", "cid": 17122, "name": "Compound_17122", "mw": 312.33 }, { "smiles": "CC1=CC=CC=C1OC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 17123, "name": "Compound_17123", "mw": 229.24 }, { "smiles": "C1=CC=C(C(=C1)CC(=O)O)Cl", "cid": 17124, "name": "Compound_17124", "mw": 170.59 }, { "smiles": "C=CC1=C2C=CC=CC2=CC3=CC=CC=C31", "cid": 17125, "name": "Compound_17125", "mw": 204.27 }, { "smiles": "C1=CC(=CC=C1OC2=CC=C(C=C2)Cl)Cl", "cid": 17126, "name": "Compound_17126", "mw": 239.1 }, { "smiles": "CC(C)(C1=CC=C(C=C1)[O-])C2=CC=C(C=C2)[O-].[Na+].[Na+]", "cid": 17127, "name": "Compound_17127", "mw": 272.25 }, { "smiles": "CN(C)C(=S)S[As](C)SC(=S)N(C)C", "cid": 17128, "name": "Compound_17128", "mw": 330.4 }, { "smiles": "CCC(C)COC(=O)C(C)CC", "cid": 17129, "name": "Compound_17129", "mw": 172.27 }, { "smiles": "CC1=CC2=CC=CC=C2OC1=O", "cid": 17130, "name": "Compound_17130", "mw": 160.17 }, { "smiles": "CC1=CC2=C(C=C1)C=CC(=O)O2", "cid": 17131, "name": "Compound_17131", "mw": 160.17 }, { "smiles": "CCCCCCC1=CC=C(C=C1)O", "cid": 17132, "name": "Compound_17132", "mw": 178.28 }, { "smiles": "COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N", "cid": 17134, "name": "Compound_17134", "mw": 310.34 }, { "smiles": "CC(=O)OC1CC2CC(CC(C1)[NH+]2C)C3=CC=CC=C3.[Cl-]", "cid": 17135, "name": "Compound_17135", "mw": 309.84 }, { "smiles": "CC(=O)OC1CC2CC(CC(C1)N2C)C3=CC=CC=C3", "cid": 17136, "name": "Compound_17136", "mw": 273.38 }, { "smiles": "C1CC2CC(CC(C1)[NH+]2CC3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", "cid": 17137, "name": "Compound_17137", "mw": 327.9 }, { "smiles": "C1CC2CC(CC(C1)N2CC3=CC=CC=C3)C4=CC=CC=C4", "cid": 17138, "name": "Compound_17138", "mw": 291.44 }, { "smiles": "C1CC[NH+](CC1)C2(CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N.[Cl-].[Cl-]", "cid": 17139, "name": "Compound_17139", "mw": 448.41 }, { "smiles": "CC#CN", "cid": 17140, "name": "Compound_17140", "mw": 55.08 }, { "smiles": "CC1(CCC(CC1)C(C)(C)O)O.O", "cid": 17141, "name": "Compound_17141", "mw": 190.28 }, { "smiles": "C1C(O1)CN2C(=O)N(C(=O)N(C2=O)CC3CO3)CC4CO4", "cid": 17142, "name": "Compound_17142", "mw": 297.27 }, { "smiles": "C1=CC=C(C=C1)C(=O)OCCCOC(=O)C2=CC=CC=C2", "cid": 17143, "name": "Compound_17143", "mw": 284.31 }, { "smiles": "CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].[Zn+2]", "cid": 17144, "name": "Compound_17144", "mw": 464.02 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)N=C[NH+](C)C.[Cl-].[Cl-]", "cid": 17145, "name": "Compound_17145", "mw": 364.32 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)N=CN(C)C", "cid": 17146, "name": "Compound_17146", "mw": 291.4 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(CCO)CCO", "cid": 17147, "name": "Compound_17147", "mw": 285.35 }, { "smiles": "CC1CCCC1C", "cid": 17148, "name": "Compound_17148", "mw": 98.19 }, { "smiles": "CC1CCC(C1)C", "cid": 17149, "name": "Compound_17149", "mw": 98.19 }, { "smiles": "C[C@@]1(CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)C(=C[C@]34C)C=O)O)C)O", "cid": 17150, "name": "Compound_17150", "mw": 344.45 }, { "smiles": "CC(=C)C(=O)OCC1CCCO1", "cid": 17151, "name": "Compound_17151", "mw": 170.21 }, { "smiles": "CCCCCCCCCCOCCCCCCCCCC", "cid": 17152, "name": "Compound_17152", "mw": 298.56 }, { "smiles": "C1=C(C=NC=C1Cl)Cl", "cid": 17153, "name": "Compound_17153", "mw": 147.99 }, { "smiles": "C1=CC(=C(C=C1N)Cl)C(=O)O", "cid": 17154, "name": "Compound_17154", "mw": 171.58 }, { "smiles": "C1=CC=C(C=C1)C2=CC=NN2", "cid": 17155, "name": "Compound_17155", "mw": 144.18 }, { "smiles": "CC(C(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O", "cid": 17156, "name": "Compound_17156", "mw": 320.3 }, { "smiles": "C[N+]1=CC=C(C=C1)C(=O)[O-]", "cid": 17157, "name": "Compound_17157", "mw": 137.14 }, { "smiles": "COC(=O)C1=CC(=C(C=C1)C(=O)OC)C(=O)OC", "cid": 17159, "name": "Compound_17159", "mw": 252.22 }, { "smiles": "COC1=CC(=C(C=C1O)Cl)Cl", "cid": 17160, "name": "Compound_17160", "mw": 193.03 }, { "smiles": "CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C", "cid": 17161, "name": "Compound_17161", "mw": 220.31 }, { "smiles": "CCCCC(CC)COCC1CO1", "cid": 17162, "name": "Compound_17162", "mw": 186.29 }, { "smiles": "CCCCCCCCCCCCOCC1CO1", "cid": 17163, "name": "Compound_17163", "mw": 242.4 }, { "smiles": "CCCCCC=CCC=CCCCCCCCCCC(=O)OC", "cid": 17164, "name": "Compound_17164", "mw": 322.53 }, { "smiles": "C1COC(=O)OC1Cl", "cid": 17165, "name": "Compound_17165", "mw": 136.53 }, { "smiles": "CCCCCCC=CC=O", "cid": 17166, "name": "Compound_17166", "mw": 140.23 }, { "smiles": "CCCCC=CC=O", "cid": 17167, "name": "Compound_17167", "mw": 112.17 }, { "smiles": "COP(=S)(OC)OC1=C(C=C(C=C1)[N+](=O)[O-])Cl", "cid": 17168, "name": "Compound_17168", "mw": 297.66 }, { "smiles": "C1=CC=C2C(=C1)C3=C(C2(C(=O)O)O)C=C(C=C3)Cl", "cid": 17169, "name": "Compound_17169", "mw": 260.68 }, { "smiles": "CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.Cl", "cid": 17170, "name": "Compound_17170", "mw": 303.84 }, { "smiles": "CNC1=CC2=C(C=C1)C=C3C=CC(=[NH+]C)C=C3O2.[Cl-]", "cid": 17171, "name": "Compound_17171", "mw": 274.75 }, { "smiles": "CNC1=CC2=C(C=C1)C=C3C=CC(=NC)C=C3O2", "cid": 17172, "name": "Compound_17172", "mw": 238.29 }, { "smiles": "CC(=O)N1C=CN=C1", "cid": 17174, "name": "Compound_17174", "mw": 110.12 }, { "smiles": "C(CCCl)CC(Cl)(Cl)Cl", "cid": 17175, "name": "Compound_17175", "mw": 209.93 }, { "smiles": "B(OCCCCCCCC)(OCCCCCCCC)OCCCCCCCC", "cid": 17176, "name": "Compound_17176", "mw": 398.48 }, { "smiles": "B(OCC(CC)CCCC)(OCC(CC)CCCC)OCC(CC)CCCC", "cid": 17177, "name": "Compound_17177", "mw": 398.48 }, { "smiles": "B(OCCCCCCCCCCCC)(OCCCCCCCCCCCC)OCCCCCCCCCCCC", "cid": 17178, "name": "Compound_17178", "mw": 566.81 }, { "smiles": "B(OCC1=CC=CC=C1)(OCC2=CC=CC=C2)OCC3=CC=CC=C3", "cid": 17179, "name": "Compound_17179", "mw": 332.21 }, { "smiles": "CC(C1COC2=CC=CC=C2O1)N", "cid": 17180, "name": "Compound_17180", "mw": 179.22 }, { "smiles": "C[Si](C)(CCCN)O[Si](C)(C)CCCN", "cid": 17181, "name": "Compound_17181", "mw": 248.52 }, { "smiles": "CC(CN1CCN(CC1)CCOCCO)CN2C3=CC=CC=C3SC4=CC=CC=C42", "cid": 17182, "name": "Compound_17182", "mw": 427.61 }, { "smiles": "C=CC1C=CC2=CC=CC=C12", "cid": 17183, "name": "Compound_17183", "mw": 142.2 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.OS(=O)(=O)O", "cid": 17184, "name": "Compound_17184", "mw": 387.45 }, { "smiles": "CCCCCCCCCCl", "cid": 17185, "name": "Compound_17185", "mw": 162.7 }, { "smiles": "CCCCCCCCCCCCl", "cid": 17186, "name": "Compound_17186", "mw": 190.76 }, { "smiles": "CCCCCCCCCCCCS[As](C)SCCCCCCCCCCCC", "cid": 17187, "name": "Compound_17187", "mw": 492.76 }, { "smiles": "C1=C(C=C(C2=C1C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4Br)Br)O)Br)Br", "cid": 17188, "name": "Compound_17188", "mw": 577.85 }, { "smiles": "CNC1=C2C(=C(C=C1)NC)C(=O)C3=CC=CC=C3C2=O", "cid": 17189, "name": "Compound_17189", "mw": 266.3 }, { "smiles": "C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N", "cid": 17190, "name": "Compound_17190", "mw": 268.28 }, { "smiles": "CNC1=C2C(=C(C=C1)NCCO)C(=O)C3=CC=CC=C3C2=O", "cid": 17191, "name": "Compound_17191", "mw": 296.33 }, { "smiles": "C[NH+](CCCl)CCCl.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 17192, "name": "Compound_17192", "mw": 385.16 }, { "smiles": "C1CC2(CCC1(CC2)C[NH2+]CC3=CC=CC=C3C(F)(F)F)C[NH2+]CC4=CC=CC=C4C(F)(F)F.[Cl-].[Cl-]", "cid": 17193, "name": "Compound_17193", "mw": 557.45 }, { "smiles": "C1CC2(CCC1(CC2)CNCC3=CC=CC=C3C(F)(F)F)CNCC4=CC=CC=C4C(F)(F)F", "cid": 17194, "name": "Compound_17194", "mw": 484.53 }, { "smiles": "C1CCC(CC1)[NH2+]CC23CCC(CC2)(CC3)C[NH2+]C4CCCCC4.[Cl-].[Cl-]", "cid": 17195, "name": "Compound_17195", "mw": 405.5 }, { "smiles": "C1CCC(CC1)NCC23CCC(CC2)(CC3)CNC4CCCCC4", "cid": 17196, "name": "Compound_17196", "mw": 332.58 }, { "smiles": "CCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1.C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-]", "cid": 17197, "name": "Compound_17197", "mw": 480.67 }, { "smiles": "CC(=O)C1=CC(=C(C(=C1)OC)O)OC", "cid": 17198, "name": "Compound_17198", "mw": 196.2 }, { "smiles": "CCOP(=O)(C)SCC[N+](C)(C)C.[I-]", "cid": 17199, "name": "Compound_17199", "mw": 353.21 }, { "smiles": "C1=CC(=CC(=C1)OC2=CC=C(C=C2)N)OC3=CC=C(C=C3)N", "cid": 17201, "name": "Compound_17201", "mw": 292.34 }, { "smiles": "C1CCN(CC1)CC(C2=CC=CC=C2)O", "cid": 17202, "name": "Compound_17202", "mw": 205.3 }, { "smiles": "CC(C1=CC(=C(C=C1)O)OC)O", "cid": 17203, "name": "Compound_17203", "mw": 168.19 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)N=NC2=CC=CC=C2", "cid": 17204, "name": "Compound_17204", "mw": 253.35 }, { "smiles": "C(=C(C(Cl)(Cl)Cl)Cl)(C(Cl)(Cl)Cl)Cl", "cid": 17205, "name": "Compound_17205", "mw": 331.67 }, { "smiles": "COC(=O)C[N+](=O)[O-]", "cid": 17206, "name": "Compound_17206", "mw": 119.08 }, { "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.[N+](=O)([O-])[O-]", "cid": 17207, "name": "Compound_17207", "mw": 254.33 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C=CC4=CC(=O)CC[C@]34C", "cid": 17209, "name": "Compound_17209", "mw": 286.42 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)O", "cid": 17210, "name": "Compound_17210", "mw": 262.29 }, { "smiles": "C1=CC(=C(C=C1C(=O)O)Cl)N", "cid": 17211, "name": "Compound_17211", "mw": 171.58 }, { "smiles": "CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OC(=O)C)C(C)(C)C", "cid": 17212, "name": "Compound_17212", "mw": 296.28 }, { "smiles": "CC12CCC3C(C1CCC2OC4=CCCC4)CCC5=CC(=O)C=CC35C", "cid": 17214, "name": "Compound_17214", "mw": 352.52 }, { "smiles": "CO[SiH](OC)OC", "cid": 17215, "name": "Compound_17215", "mw": 122.2 }, { "smiles": "C=CCC1=CC=CC2=CC=CC=C21", "cid": 17217, "name": "Compound_17217", "mw": 168.24 }, { "smiles": "CCCCCCCCCCCCCCC(C)CO", "cid": 17218, "name": "Compound_17218", "mw": 256.47 }, { "smiles": "CCCC(C)CCCCCCCCCCCCC(=O)OC", "cid": 17219, "name": "Compound_17219", "mw": 298.51 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1(CCOCC1)CCN=C=NC2CCCCC2", "cid": 17220, "name": "Compound_17220", "mw": 423.58 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 17222, "name": "Compound_17222", "mw": 227.22 }, { "smiles": "C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)S(=O)(=O)O", "cid": 17224, "name": "Compound_17224", "mw": 277.31 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 17225, "name": "Compound_17225", "mw": 270.29 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)Cl", "cid": 17226, "name": "Compound_17226", "mw": 259.74 }, { "smiles": "CC1=CC=C(C=C1)C2=NN=C(O2)C3=CC=C(C=C3)C", "cid": 17227, "name": "Compound_17227", "mw": 250.3 }, { "smiles": "CC(=NNC(=O)N)C1=CC=CC=C1", "cid": 17229, "name": "Compound_17229", "mw": 177.21 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])CO", "cid": 17230, "name": "Compound_17230", "mw": 143.1 }, { "smiles": "CCCCCCCCOC1=CC=C(C=C1)C(=O)O", "cid": 17231, "name": "Compound_17231", "mw": 250.34 }, { "smiles": "CCCC(=O)OCC[N+](C)(C)C.[I-]", "cid": 17232, "name": "Compound_17232", "mw": 301.17 }, { "smiles": "CCCCCCCCCCCCCOC(=O)C(=C)C", "cid": 17234, "name": "Compound_17234", "mw": 268.44 }, { "smiles": "CCCCCCCCCCCCCCCCOC(=O)C(=C)C", "cid": 17235, "name": "Compound_17235", "mw": 310.52 }, { "smiles": "CC(=C)C(=O)OCC1=CC=CC=C1", "cid": 17236, "name": "Compound_17236", "mw": 176.22 }, { "smiles": "C=CCS(=O)(=O)O", "cid": 17238, "name": "Compound_17238", "mw": 122.14 }, { "smiles": "CCOP(=O)(OCC)SCCS(=O)(=O)CC", "cid": 17239, "name": "Compound_17239", "mw": 290.34 }, { "smiles": "CCOP(=O)(OCC)SCCS(=O)CC", "cid": 17240, "name": "Compound_17240", "mw": 274.34 }, { "smiles": "CCOP(=S)(OCC)SCCS(=O)(=O)CC", "cid": 17241, "name": "Compound_17241", "mw": 306.41 }, { "smiles": "CCOP(=S)(OCC)SCCS(=O)CC", "cid": 17242, "name": "Compound_17242", "mw": 290.41 }, { "smiles": "CCCC=CCOC(=O)C", "cid": 17243, "name": "Compound_17243", "mw": 142.2 }, { "smiles": "CCC(=O)C=CC", "cid": 17244, "name": "Compound_17244", "mw": 98.14 }, { "smiles": "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCO", "cid": 17245, "name": "Compound_17245", "mw": 470.65 }, { "smiles": "C1=C(C=C(C(=C1C(=O)O)Cl)[N+](=O)[O-])[N+](=O)[O-]", "cid": 17247, "name": "Compound_17247", "mw": 246.56 }, { "smiles": "CCCCC[N+](CCCCC)(CCCCC)CCCCC.[I-]", "cid": 17248, "name": "Compound_17248", "mw": 425.48 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)O.[I-]", "cid": 17250, "name": "Compound_17250", "mw": 279.12 }, { "smiles": "C1C(C(OC1N2C=C(C(=NC2=O)N)I)COP(=O)(O)O)O", "cid": 17251, "name": "Compound_17251", "mw": 433.1 }, { "smiles": "CC1=C2C=C(C3=CC=CC=C3C2=CC4=CC=CC=C14)F", "cid": 17252, "name": "Compound_17252", "mw": 260.31 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C(=O)C4=CC=CC=C4C3=O", "cid": 17253, "name": "Compound_17253", "mw": 258.28 }, { "smiles": "CC1=CC2=C(C=C1)C3=CC4=CC=CC=C4C=C3C=C2", "cid": 17254, "name": "Compound_17254", "mw": 242.32 }, { "smiles": "CC1=CC2=C(C=C1)C=CC3=CC4=CC=CC=C4C=C32", "cid": 17255, "name": "Compound_17255", "mw": 242.32 }, { "smiles": "CC1=C2C(=CC=C1)C=CC3=CC4=CC=CC=C4C=C32", "cid": 17256, "name": "Compound_17256", "mw": 242.32 }, { "smiles": "CCCCCCCOC(=O)C=C", "cid": 17257, "name": "Compound_17257", "mw": 170.25 }, { "smiles": "CCCCCCCCOC(=O)C=C", "cid": 17258, "name": "Compound_17258", "mw": 184.28 }, { "smiles": "CCCCCCOC(=O)C=C", "cid": 17259, "name": "Compound_17259", "mw": 156.22 }, { "smiles": "CCOC1=CC=C(C=C1)CC2=NC3=CC(=C(C=C3N2CC[NH+](C)C)Cl)Cl.[Cl-]", "cid": 17260, "name": "Compound_17260", "mw": 428.79 }, { "smiles": "CCOC1=CC=C(C=C1)CC2=NC3=CC(=C(C=C3N2CCN(C)C)Cl)Cl", "cid": 17261, "name": "Compound_17261", "mw": 392.33 }, { "smiles": "CC(=O)CC1=CC(=C(C=C1)O)OC", "cid": 17262, "name": "Compound_17262", "mw": 180.2 }, { "smiles": "C1=CC=C(C=C1)NC2=CC3=CC(=C(C(=C3C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=C7C=C(C=CC7=C(C=C6)N=NC8=C(C=CC(=C8)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", "cid": 17263, "name": "Compound_17263", "mw": 1055.93 }, { "smiles": "C1=CC=C(C=C1)NC2=CC3=CC(=C(C(=C3C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=C7C=C(C=CC7=C(C=C6)N=NC8=C(C=CC(=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O", "cid": 17264, "name": "Compound_17264", "mw": 968.0 }, { "smiles": "COC1=C(C2=C(CC3C4=CC(=C(C=C4CC[NH+]3C2)OC)OC)C=C1)OC.[Cl-]", "cid": 17265, "name": "Compound_17265", "mw": 391.9 }, { "smiles": "CN(C)C=CC=CC=[N+](C)C.[O-]Cl(=O)(=O)=O", "cid": 17266, "name": "Compound_17266", "mw": 252.7 }, { "smiles": "CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C3CCCN3C(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C4CCC(=O)N4", "cid": 17268, "name": "Compound_17268", "mw": 1265.46 }, { "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)F)O", "cid": 17270, "name": "Compound_17270", "mw": 257.26 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)N=O", "cid": 17271, "name": "Compound_17271", "mw": 195.22 }, { "smiles": "CC(=O)N(C1=CC2=CC=CC=C2C=C1)O", "cid": 17272, "name": "Compound_17272", "mw": 201.22 }, { "smiles": "CC(=O)O[C@@H]1CC2C3CCC4=C(C3CCC2([C@H]1OC(=O)C)C)C=CC(=C4)OC(=O)C5=CC=CC=C5", "cid": 17273, "name": "Compound_17273", "mw": 476.57 }, { "smiles": "C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3.Cl", "cid": 17275, "name": "Compound_17275", "mw": 301.82 }, { "smiles": "CCOC(=O)[C@](C)(CC1=CC(=C(C=C1)O)O)N.Cl", "cid": 17276, "name": "Compound_17276", "mw": 275.73 }, { "smiles": "CCOC(=O)[C@](C)(CC1=CC(=C(C=C1)O)O)N", "cid": 17277, "name": "Compound_17277", "mw": 239.27 }, { "smiles": "C1C(=C(C#N)C#N)CC2=CC=CC=C21", "cid": 17278, "name": "Compound_17278", "mw": 180.21 }, { "smiles": "C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)C#N", "cid": 17279, "name": "Compound_17279", "mw": 203.24 }, { "smiles": "CCOP(=O)(OCC)OC1=CC=CC=C1", "cid": 17280, "name": "Compound_17280", "mw": 230.2 }, { "smiles": "CCOP(=O)(CC)SC", "cid": 17282, "name": "Compound_17282", "mw": 168.2 }, { "smiles": "C(COC(=O)C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl", "cid": 17284, "name": "Compound_17284", "mw": 352.81 }, { "smiles": "C1=CC=C(C=C1)C(=NNC2=C(C=C(C=C2)Br)Br)Br", "cid": 17285, "name": "Compound_17285", "mw": 432.94 }, { "smiles": "C1=CC(=C(C=C1Cl)C(=O)O)[N+](=O)[O-]", "cid": 17286, "name": "Compound_17286", "mw": 201.56 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)Cl", "cid": 17287, "name": "Compound_17287", "mw": 201.56 }, { "smiles": "C1CNC1C(=O)O", "cid": 17288, "name": "Compound_17288", "mw": 101.1 }, { "smiles": "CCC(C(=O)O)(Cl)Cl", "cid": 17290, "name": "Compound_17290", "mw": 157.0 }, { "smiles": "CC(CCO)OC", "cid": 17291, "name": "Compound_17291", "mw": 104.15 }, { "smiles": "CCC1C(=O)NC(=O)NC1=O", "cid": 17292, "name": "Compound_17292", "mw": 156.14 }, { "smiles": "CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", "cid": 17293, "name": "Compound_17293", "mw": 867.69 }, { "smiles": "CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O", "cid": 17294, "name": "Compound_17294", "mw": 779.77 }, { "smiles": "CCOC(=O)NC1=CC=CC=C1[NH+]2C(=NC3=CC=CC=C3C2=O)C.[Cl-]", "cid": 17296, "name": "Compound_17296", "mw": 359.81 }, { "smiles": "CCOC(=O)NC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C", "cid": 17297, "name": "Compound_17297", "mw": 323.35 }, { "smiles": "CCOC(=O)N(CC1=CC=CC=C1)C2CC2", "cid": 17298, "name": "Compound_17298", "mw": 219.28 }, { "smiles": "CC1C2=CC=CC=C2C3=CC=CC=C13", "cid": 17299, "name": "Compound_17299", "mw": 180.25 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)Cl", "cid": 17300, "name": "Compound_17300", "mw": 200.67 }, { "smiles": "COC1=CC2=C(C=C1)C3=CC=CC=C3C2", "cid": 17301, "name": "Compound_17301", "mw": 196.25 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)C#N", "cid": 17302, "name": "Compound_17302", "mw": 191.23 }, { "smiles": "COP(=S)(Cl)Cl", "cid": 17303, "name": "Compound_17303", "mw": 164.98 }, { "smiles": "COP(=S)(OC)Cl", "cid": 17304, "name": "Compound_17304", "mw": 160.56 }, { "smiles": "CCOP(=S)(OCC)Cl", "cid": 17305, "name": "Compound_17305", "mw": 188.62 }, { "smiles": "CCOP(=S)(OCC)SCC", "cid": 17306, "name": "Compound_17306", "mw": 214.29 }, { "smiles": "CCOC(=O)C1=CC=CC=N1", "cid": 17307, "name": "Compound_17307", "mw": 151.16 }, { "smiles": "CC(=O)NC1=CC=CC(=C1)CS", "cid": 17308, "name": "Compound_17308", "mw": 181.26 }, { "smiles": "CC1=[N+](C(=CC=C1)C)C.[I-]", "cid": 17309, "name": "Compound_17309", "mw": 249.09 }, { "smiles": "CC1=CC[C@@H]2CC[C@H]3[C@@H]4CC[C@]([C@]4(CC[C@@H]3[C@]2(C1)C)C)(C)O", "cid": 17311, "name": "Compound_17311", "mw": 302.5 }, { "smiles": "CCCCOP(=O)(OCCCC)OC1=CC=CC=C1", "cid": 17312, "name": "Compound_17312", "mw": 286.31 }, { "smiles": "CCCCCCC(=O)Cl", "cid": 17313, "name": "Compound_17313", "mw": 148.63 }, { "smiles": "CC1=C(C(=C(C=C1)C)C(=O)O)C", "cid": 17314, "name": "Compound_17314", "mw": 164.2 }, { "smiles": "CC(=O)[C@]1(CCC2C1(CC([C@]3(C2CCC4=CC(=O)CCC43C)F)O)C)OC(=O)C", "cid": 17315, "name": "Compound_17315", "mw": 406.49 }, { "smiles": "CC(=C)CC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O", "cid": 17316, "name": "Compound_17316", "mw": 328.5 }, { "smiles": "CO[Si](CCCOCC1CO1)(OC)OC", "cid": 17317, "name": "Compound_17317", "mw": 236.34 }, { "smiles": "CC(=C)C(=O)OCCC[Si](OC)(OC)OC", "cid": 17318, "name": "Compound_17318", "mw": 248.35 }, { "smiles": "CCC1=C(NN(C1=O)C2CCN(CC2)C)C3=CC=CC=C3", "cid": 17319, "name": "Compound_17319", "mw": 285.39 }, { "smiles": "C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-].[Ca+2]", "cid": 17320, "name": "Compound_17320", "mw": 431.41 }, { "smiles": "CC1=CC2=C(C=C1)C3=CC=CC=C3C=C2", "cid": 17321, "name": "Compound_17321", "mw": 192.26 }, { "smiles": "CCCC1=NC(=CC(=N1)OC(=O)N(C)C)C", "cid": 17325, "name": "Compound_17325", "mw": 223.28 }, { "smiles": "C[C@@H]1CC[C@@H](C1)C", "cid": 17326, "name": "Compound_17326", "mw": 98.19 }, { "smiles": "CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3C(=O)O", "cid": 17328, "name": "Compound_17328", "mw": 280.28 }, { "smiles": "CCCCCCCCCCCCCCCCCC1=NC(=NC(=N1)N)N", "cid": 17329, "name": "Compound_17329", "mw": 349.57 }, { "smiles": "CCCCCC(=O)NC1=CC(=C(C=C1)Cl)Cl", "cid": 17331, "name": "Compound_17331", "mw": 260.16 }, { "smiles": "C(CCCN[N+](=O)[O-])CCN[N+](=O)[O-]", "cid": 17332, "name": "Compound_17332", "mw": 206.2 }, { "smiles": "C1CN(C(=O)N1[N+](=O)[O-])[N+](=O)[O-]", "cid": 17333, "name": "Compound_17333", "mw": 176.09 }, { "smiles": "COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O", "cid": 17334, "name": "Compound_17334", "mw": 274.7 }, { "smiles": "CC1=CC2=C(C=C1)N=C(S2)N", "cid": 17335, "name": "Compound_17335", "mw": 164.23 }, { "smiles": "CC(CC1(C(=O)NC(=O)NC1=O)CC=C)O", "cid": 17336, "name": "Compound_17336", "mw": 226.23 }, { "smiles": "C[N+](C)(C)C.[O-]Cl(=O)(=O)=O", "cid": 17337, "name": "Compound_17337", "mw": 173.6 }, { "smiles": "CC[GeH](CC)CC", "cid": 17339, "name": "Compound_17339", "mw": 160.8 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)O)O)O", "cid": 17341, "name": "Compound_17341", "mw": 394.41 }, { "smiles": "COC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)OC", "cid": 17342, "name": "Compound_17342", "mw": 271.53 }, { "smiles": "COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O", "cid": 17343, "name": "Compound_17343", "mw": 261.92 }, { "smiles": "COC1=C(C(=C(C(=C1Cl)Cl)Cl)OC)O", "cid": 17344, "name": "Compound_17344", "mw": 257.5 }, { "smiles": "CN(C=O)C(=O)CSP(=S)(OC)OC", "cid": 17345, "name": "Compound_17345", "mw": 257.27 }, { "smiles": "CC1=C2C(=CC3=CC=CC=C13)C4=CC=CC=C4C=C2F", "cid": 17346, "name": "Compound_17346", "mw": 260.31 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC4=CC=CC=C14", "cid": 17347, "name": "Compound_17347", "mw": 242.32 }, { "smiles": "C1=CC=C(C=C1)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "cid": 17348, "name": "Compound_17348", "mw": 326.44 }, { "smiles": "CCCCOCCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 17349, "name": "Compound_17349", "mw": 355.64 }, { "smiles": "CCCCCCCCCCCCCCOC(=O)C(=C)C", "cid": 17351, "name": "Compound_17351", "mw": 282.47 }, { "smiles": "CCC1CN1", "cid": 17352, "name": "Compound_17352", "mw": 71.12 }, { "smiles": "CCCCC(CC)COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O", "cid": 17353, "name": "Compound_17353", "mw": 326.44 }, { "smiles": "C1CC(CCC1CN)CN", "cid": 17354, "name": "Compound_17354", "mw": 142.25 }, { "smiles": "CC(=O)CCC1=CC=CC=C1", "cid": 17355, "name": "Compound_17355", "mw": 148.2 }, { "smiles": "C1CCC(CC1)SSC2CCCCC2", "cid": 17356, "name": "Compound_17356", "mw": 230.44 }, { "smiles": "C(C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)CCl)Cl", "cid": 17357, "name": "Compound_17357", "mw": 397.77 }, { "smiles": "CC[N+](CC)(CC)CCOC1=CC=C(C=C1)C=CC2=CC=CC=C2.[I-]", "cid": 17360, "name": "Compound_17360", "mw": 451.39 }, { "smiles": "C1C2(COC(O1)C3=CC=CC=C3)CSC2", "cid": 17362, "name": "Compound_17362", "mw": 222.31 }, { "smiles": "CCC(C)CC(C)CCC(=O)O", "cid": 17363, "name": "Compound_17363", "mw": 172.27 }, { "smiles": "CCOC(=O)COC1=CC=CC=C1", "cid": 17365, "name": "Compound_17365", "mw": 180.2 }, { "smiles": "COC1=C(C=CC(=C1)C(=O)O)OC2=CC(=CC(=C2O)OC)C(=O)O", "cid": 17366, "name": "Compound_17366", "mw": 334.28 }, { "smiles": "C1CC(CCC1N=C=O)N=C=O", "cid": 17367, "name": "Compound_17367", "mw": 166.18 }, { "smiles": "CCCN(CCC)C(=S)SSC(=S)N(CCC)CCC", "cid": 17368, "name": "Compound_17368", "mw": 352.66 }, { "smiles": "CN1CCCCCC1=O", "cid": 17369, "name": "Compound_17369", "mw": 127.19 }, { "smiles": "CCN(CC)CCC1=CNC2=C1C=CC(=C2)F.Cl", "cid": 17370, "name": "Compound_17370", "mw": 270.78 }, { "smiles": "CCN(CC)CCC1=CNC2=C1C=CC(=C2)F", "cid": 17371, "name": "Compound_17371", "mw": 234.32 }, { "smiles": "C1=CC=C(C=C1)NC(=O)C(Cl)(Cl)Cl", "cid": 17373, "name": "Compound_17373", "mw": 238.5 }, { "smiles": "C1=CC(=CC=C1NC(=O)CCl)Br", "cid": 17374, "name": "Compound_17374", "mw": 248.51 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4C(=C32)CO)CO", "cid": 17375, "name": "Compound_17375", "mw": 288.35 }, { "smiles": "C=CCC1C(=O)NC(=O)NC1=O", "cid": 17376, "name": "Compound_17376", "mw": 168.15 }, { "smiles": "CC(CO)C#N", "cid": 17377, "name": "Compound_17377", "mw": 85.11 }, { "smiles": "C(C=C(Cl)Cl)Cl", "cid": 17378, "name": "Compound_17378", "mw": 145.42 }, { "smiles": "CCCCOCOCCCC", "cid": 17379, "name": "Compound_17379", "mw": 160.26 }, { "smiles": "CCC(C)OCOC(C)CC", "cid": 17380, "name": "Compound_17380", "mw": 160.26 }, { "smiles": "CCC1OCCO1", "cid": 17381, "name": "Compound_17381", "mw": 102.13 }, { "smiles": "CC([NH+](C(C)O)C(C)O)O.C1=CC(=C(C=C1Cl)Cl)OC(=O)C[O-]", "cid": 17382, "name": "Compound_17382", "mw": 370.23 }, { "smiles": "CC(N(C(C)O)C(C)O)O", "cid": 17383, "name": "Compound_17383", "mw": 149.19 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)OC(=O)CO", "cid": 17384, "name": "Compound_17384", "mw": 221.04 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=NC=C2", "cid": 17385, "name": "Compound_17385", "mw": 183.21 }, { "smiles": "CCCCCCCCCCCCCCCN", "cid": 17386, "name": "Compound_17386", "mw": 227.44 }, { "smiles": "C[C@H]1CC[C@@H]2[C@H]([C@]3([C@@]1(CCC3=O)O)C)OC(=O)C2=C", "cid": 17387, "name": "Compound_17387", "mw": 264.32 }, { "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)[O-]", "cid": 17388, "name": "Compound_17388", "mw": 313.57 }, { "smiles": "CCN(CC)CCOC(=O)CC1=CC=CC=C1", "cid": 17389, "name": "Compound_17389", "mw": 235.33 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=CC=C1", "cid": 17390, "name": "Compound_17390", "mw": 221.3 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)NC3=CC=C(C=C3)Cl)Cl", "cid": 17391, "name": "Compound_17391", "mw": 366.64 }, { "smiles": "CC(C)C(CCN(C)CC1=CC=CC=C1)(C#N)C2=CC=CC3=CC=CC=C32", "cid": 17392, "name": "Compound_17392", "mw": 356.51 }, { "smiles": "CCN(C)CCC(C#N)C1=CC=CC2=CC=CC=C21", "cid": 17393, "name": "Compound_17393", "mw": 252.36 }, { "smiles": "CCN(CC)CCC(C#N)(C1=CC=CC2=CC=CC=C21)C(C)C", "cid": 17394, "name": "Compound_17394", "mw": 308.47 }, { "smiles": "CCN(CC)CCC(C#N)C1=CC=CC2=CC=CC=C21", "cid": 17395, "name": "Compound_17395", "mw": 266.39 }, { "smiles": "C1COCCN1CCC(C#N)C2=CC=CC3=CC=CC=C32", "cid": 17396, "name": "Compound_17396", "mw": 280.37 }, { "smiles": "CC(C)C(CCN1CCCCC1)(C#N)C2=CC=CC3=CC=CC=C32", "cid": 17397, "name": "Compound_17397", "mw": 320.48 }, { "smiles": "CC(CCN(C)C)(C#N)C1=CC=CC2=CC=CC=C21", "cid": 17398, "name": "Compound_17398", "mw": 252.36 }, { "smiles": "CC(=O)CCCCCCCC(=O)OC", "cid": 17399, "name": "Compound_17399", "mw": 200.28 }, { "smiles": "C[N+](C)(C)CCOCC[N+](C)(C)C.[I-].[I-]", "cid": 17400, "name": "Compound_17400", "mw": 444.14 }, { "smiles": "C(CBr)[NH3+].[Br-]", "cid": 17402, "name": "Compound_17402", "mw": 204.89 }, { "smiles": "C1=CC=C(C=C1)NC(=O)C2=C(C(=CC(=C2)Br)Br)O", "cid": 17404, "name": "Compound_17404", "mw": 371.03 }, { "smiles": "CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-]", "cid": 17405, "name": "Compound_17405", "mw": 254.23 }, { "smiles": "C1CC(CC(C1)CN)CN", "cid": 17406, "name": "Compound_17406", "mw": 142.25 }, { "smiles": "CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[NH+]C3=CC=CC=C3)C4=CC=CC=C24)C5=CC=C(C=C5)N(C)C.[Cl-]", "cid": 17407, "name": "Compound_17407", "mw": 506.09 }, { "smiles": "CN(C)C1=CC=C(C=C1)C(=C2C=CC(=NC3=CC=CC=C3)C4=CC=CC=C24)C5=CC=C(C=C5)N(C)C", "cid": 17408, "name": "Compound_17408", "mw": 469.63 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=CC=C4)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-])N.[Na+].[Na+]", "cid": 17409, "name": "Compound_17409", "mw": 626.55 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=CC=C4)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)N", "cid": 17410, "name": "Compound_17410", "mw": 582.59 }, { "smiles": "C1CN2CCC3=C2C(=CC=C3)C4=CC(=O)OCC41", "cid": 17411, "name": "Compound_17411", "mw": 241.29 }, { "smiles": "CC1=C(C=CC(=C1)O)[N+](=O)[O-]", "cid": 17412, "name": "Compound_17412", "mw": 153.14 }, { "smiles": "CC1=CC(=CC(=C1O)C(=O)O)CC2=CC(=C(C(=C2)C)O)C(=O)O", "cid": 17413, "name": "Compound_17413", "mw": 316.31 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)[N+](=O)[O-]", "cid": 17414, "name": "Compound_17414", "mw": 318.34 }, { "smiles": "C1=CC=C2C(=C1)N=C(S2)N=C(N)N", "cid": 17415, "name": "Compound_17415", "mw": 192.25 }, { "smiles": "CC1=CC(=C(C(=C1N)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)[O-])N)N=NC5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+]", "cid": 17417, "name": "Compound_17417", "mw": 694.64 }, { "smiles": "CC1=CC(=C(C(=C1N)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O)N)N=NC5=CC=C(C=C5)S(=O)(=O)O", "cid": 17418, "name": "Compound_17418", "mw": 650.68 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=CC4=C(C=CC(=C43)O)S(=O)(=O)[O-])N)N=NC5=C(C=CC6=C(C=CC(=C65)O)S(=O)(=O)[O-])N.[Na+].[Na+]", "cid": 17419, "name": "Compound_17419", "mw": 728.68 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=CC4=C(C=CC(=C43)O)S(=O)(=O)O)N)N=NC5=C(C=CC6=C(C=CC(=C65)O)S(=O)(=O)O)N", "cid": 17420, "name": "Compound_17420", "mw": 684.71 }, { "smiles": "CCCC[GeH](CCCC)CCCC", "cid": 17422, "name": "Compound_17422", "mw": 244.97 }, { "smiles": "COP(=O)(OC)SCCSC", "cid": 17423, "name": "Compound_17423", "mw": 216.26 }, { "smiles": "CCOP(=S)(OCC)SCS(=O)CC", "cid": 17424, "name": "Compound_17424", "mw": 276.39 }, { "smiles": "CCOP(=S)(OCC)SCS(=O)(=O)CC", "cid": 17425, "name": "Compound_17425", "mw": 292.38 }, { "smiles": "CCOP(=O)(OCC)SCS(=O)CC", "cid": 17426, "name": "Compound_17426", "mw": 260.32 }, { "smiles": "CCOP(=O)(OCC)SCS(=O)(=O)CC", "cid": 17427, "name": "Compound_17427", "mw": 276.32 }, { "smiles": "CCS(=O)(=O)C1=NC2=CC=CC=C2S1", "cid": 17428, "name": "Compound_17428", "mw": 227.31 }, { "smiles": "C1CCN(CC1)C=O", "cid": 17429, "name": "Compound_17429", "mw": 113.16 }, { "smiles": "COC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N", "cid": 17430, "name": "Compound_17430", "mw": 227.27 }, { "smiles": "CCOC1=NC(=NS1)C(Cl)(Cl)Cl", "cid": 17432, "name": "Compound_17432", "mw": 247.53 }, { "smiles": "CCOC(=O)NC(C)C", "cid": 17433, "name": "Compound_17433", "mw": 131.17 }, { "smiles": "CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC", "cid": 17434, "name": "Compound_17434", "mw": 329.38 }, { "smiles": "CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC", "cid": 17435, "name": "Compound_17435", "mw": 320.37 }, { "smiles": "CCOC(=O)NC(=O)C", "cid": 17436, "name": "Compound_17436", "mw": 131.13 }, { "smiles": "CC[Hg]N1C(=O)C2C(C1=O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 17437, "name": "Compound_17437", "mw": 598.49 }, { "smiles": "C12C(C(=O)NC1=O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 17438, "name": "Compound_17438", "mw": 369.85 }, { "smiles": "C[Hg]SCC(CO)O", "cid": 17439, "name": "Compound_17439", "mw": 322.78 }, { "smiles": "C[Hg]C#N", "cid": 17440, "name": "Compound_17440", "mw": 241.64 }, { "smiles": "CC1=CC=CC=C1CCN[NH3+].OS(=O)(=O)[O-]", "cid": 17441, "name": "Compound_17441", "mw": 248.3 }, { "smiles": "CC1=CC=CC=C1CCNN", "cid": 17442, "name": "Compound_17442", "mw": 150.22 }, { "smiles": "COC1=CC=CC=C1CCN[NH3+].OS(=O)(=O)[O-]", "cid": 17443, "name": "Compound_17443", "mw": 264.3 }, { "smiles": "COC1=CC=CC=C1CCNN", "cid": 17444, "name": "Compound_17444", "mw": 166.22 }, { "smiles": "CC1=CC=CC=C1OCCN[NH3+].OS(=O)(=O)[O-]", "cid": 17445, "name": "Compound_17445", "mw": 264.3 }, { "smiles": "CC1=CC=CC=C1OCCNN", "cid": 17446, "name": "Compound_17446", "mw": 166.22 }, { "smiles": "CC(CC1=CC=CC=C1)NNCCC2=CC=CC=C2", "cid": 17447, "name": "Compound_17447", "mw": 254.38 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+]", "cid": 17449, "name": "Compound_17449", "mw": 932.77 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O", "cid": 17450, "name": "Compound_17450", "mw": 844.84 }, { "smiles": "COC(=O)NC1=CC=CC=C1", "cid": 17451, "name": "Compound_17451", "mw": 151.16 }, { "smiles": "CC1=CC(=C(C(=C1C)C(=O)O)C)C", "cid": 17452, "name": "Compound_17452", "mw": 178.23 }, { "smiles": "COC(=O)C=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 17453, "name": "Compound_17453", "mw": 334.36 }, { "smiles": "CC1=CC2=C(C=C1)C=CC3=C2C4=CC=CC=C4C=C3", "cid": 17454, "name": "Compound_17454", "mw": 242.32 }, { "smiles": "C[C@@H]1CC2C3C[C@@H](C4=CC(=O)C=CC4([C@]3(C(CC2(C1C(=O)CO)C)O)F)C)F", "cid": 17455, "name": "Compound_17455", "mw": 394.46 }, { "smiles": "CC[NH+](CC)CCOC1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl.[Cl-]", "cid": 17456, "name": "Compound_17456", "mw": 397.37 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl", "cid": 17457, "name": "Compound_17457", "mw": 360.91 }, { "smiles": "CS(=O)(=O)OCCC(=O)N1CCN(CC1)C(=O)CCOS(=O)(=O)C", "cid": 17458, "name": "Compound_17458", "mw": 386.45 }, { "smiles": "C1=CC(=CC=C1C=CC=CC=O)[N+](=O)[O-]", "cid": 17459, "name": "Compound_17459", "mw": 203.2 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)OC)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]", "cid": 17460, "name": "Compound_17460", "mw": 992.82 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)OC)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O", "cid": 17461, "name": "Compound_17461", "mw": 904.89 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", "cid": 17462, "name": "Compound_17462", "mw": 675.61 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O", "cid": 17463, "name": "Compound_17463", "mw": 631.65 }, { "smiles": "C1CC(CC=C1)COC(=O)C2CCC=CC2", "cid": 17465, "name": "Compound_17465", "mw": 220.31 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+]", "cid": 17466, "name": "Compound_17466", "mw": 604.48 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)O", "cid": 17467, "name": "Compound_17467", "mw": 538.54 }, { "smiles": "C(C(CCl)O[N+](=O)[O-])O[N+](=O)[O-]", "cid": 17468, "name": "Compound_17468", "mw": 200.53 }, { "smiles": "C1COC(O1)C(Cl)Cl", "cid": 17469, "name": "Compound_17469", "mw": 157.0 }, { "smiles": "CC1CC(C2=CC=CC=C12)(C)C", "cid": 17470, "name": "Compound_17470", "mw": 160.26 }, { "smiles": "CC(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)C", "cid": 17471, "name": "Compound_17471", "mw": 254.28 }, { "smiles": "C(COCCOCCOCCOCCOCCO)O", "cid": 17472, "name": "Compound_17472", "mw": 282.33 }, { "smiles": "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O", "cid": 17473, "name": "Compound_17473", "mw": 580.29 }, { "smiles": "C1=CC(=CC=C1NC=O)Br", "cid": 17474, "name": "Compound_17474", "mw": 200.03 }, { "smiles": "C1=CC(=CC=C1NC=O)Cl", "cid": 17475, "name": "Compound_17475", "mw": 155.58 }, { "smiles": "C1=C(C(=C(C(=C1I)NC(=O)COCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I", "cid": 17477, "name": "Compound_17477", "mw": 1127.71 }, { "smiles": "C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)[O-])I)I)I)C(=O)[O-])I.[Na+].[Na+]", "cid": 17478, "name": "Compound_17478", "mw": 1183.73 }, { "smiles": "CN(C)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 17479, "name": "Compound_17479", "mw": 283.37 }, { "smiles": "CCN(CC)CCNC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 17480, "name": "Compound_17480", "mw": 310.44 }, { "smiles": "CN(C)C(=O)OC1=CC=CC2=CC=CC=C21", "cid": 17481, "name": "Compound_17481", "mw": 215.25 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C.[Cl-]", "cid": 17482, "name": "Compound_17482", "mw": 415.92 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C", "cid": 17483, "name": "Compound_17483", "mw": 379.46 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=CC(=C1N2C(=NC3=CC=CC=C3C2=O)C)C.[Cl-]", "cid": 17484, "name": "Compound_17484", "mw": 429.95 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=CC(=C1N2C(=NC3=CC=CC=C3C2=O)C)C", "cid": 17485, "name": "Compound_17485", "mw": 393.49 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C=C(C=C1)C)N2C(=NC3=CC=CC=C3C2=O)C.[Cl-]", "cid": 17486, "name": "Compound_17486", "mw": 429.95 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C=C(C=C1)C)N2C(=NC3=CC=CC=C3C2=O)C", "cid": 17487, "name": "Compound_17487", "mw": 393.49 }, { "smiles": "C(CCl)[NH+](CCCl)CC(=O)O.[Cl-]", "cid": 17488, "name": "Compound_17488", "mw": 236.53 }, { "smiles": "C(CCl)N(CCCl)CC(=O)O", "cid": 17489, "name": "Compound_17489", "mw": 200.06 }, { "smiles": "C(CNC(=O)CCl)NC(=O)CCl", "cid": 17490, "name": "Compound_17490", "mw": 213.06 }, { "smiles": "CNC(=O)OC1=CC=C(C=C1)Cl", "cid": 17491, "name": "Compound_17491", "mw": 185.61 }, { "smiles": "CCCCNC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NCCCC", "cid": 17492, "name": "Compound_17492", "mw": 416.61 }, { "smiles": "CC(C)C1=CC=C(C=C1)Cl", "cid": 17493, "name": "Compound_17493", "mw": 154.64 }, { "smiles": "CC(=O)NC1=C(C=CC(=C1)Cl)Cl", "cid": 17494, "name": "Compound_17494", "mw": 204.06 }, { "smiles": "CCOC(=O)NC1=C(C=CC(=C1)Cl)Cl", "cid": 17495, "name": "Compound_17495", "mw": 234.08 }, { "smiles": "CCOC(=O)NC1=CC=C(C=C1)Cl", "cid": 17496, "name": "Compound_17496", "mw": 199.64 }, { "smiles": "C=CC1=CCCCC1", "cid": 17497, "name": "Compound_17497", "mw": 108.18 }, { "smiles": "B(C1=CC=CC=C1)(C2=CC=CC=C2)O", "cid": 17498, "name": "Compound_17498", "mw": 182.03 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OC(=O)C", "cid": 17499, "name": "Compound_17499", "mw": 193.2 }, { "smiles": "C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)O", "cid": 17501, "name": "Compound_17501", "mw": 278.29 }, { "smiles": "CC1=C2C=CC=NC2=C(C=C1)C", "cid": 17502, "name": "Compound_17502", "mw": 157.22 }, { "smiles": "CCCCCC(C(=O)O)Br", "cid": 17503, "name": "Compound_17503", "mw": 209.08 }, { "smiles": "CCNCC.C1=CC(=C(C=C1O)S(=O)(=O)O)O", "cid": 17506, "name": "Compound_17506", "mw": 263.31 }, { "smiles": "C1=CC(=C(C=C1O)S(=O)(=O)O)O", "cid": 17507, "name": "Compound_17507", "mw": 190.18 }, { "smiles": "CCN(CCOS(=O)(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "cid": 17509, "name": "Compound_17509", "mw": 651.31 }, { "smiles": "C1CC2=CC=CC=C2C(C3=CC=CC=C31)(CCCN4CCOCC4)O", "cid": 17510, "name": "Compound_17510", "mw": 337.46 }, { "smiles": "CC(CC1(C2=CC=CC=C2CCC3=CC=CC=C31)O)CN(C)C", "cid": 17511, "name": "Compound_17511", "mw": 309.45 }, { "smiles": "C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N", "cid": 17513, "name": "Compound_17513", "mw": 258.23 }, { "smiles": "CCNC1=NC(=O)NC(=O)N1", "cid": 17514, "name": "Compound_17514", "mw": 156.15 }, { "smiles": "CCN(CC)C1=CC(=CC=C1)OC(=O)NC", "cid": 17515, "name": "Compound_17515", "mw": 222.29 }, { "smiles": "CC1=CC(=CC(=C1)OC(=O)NC)C(C)C", "cid": 17516, "name": "Compound_17516", "mw": 207.27 }, { "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "cid": 17517, "name": "Compound_17517", "mw": 193.25 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)[N+](=O)[O-])Cl)[N+](=O)[O-])Cl)[N+](=O)[O-]", "cid": 17518, "name": "Compound_17518", "mw": 316.44 }, { "smiles": "CCOP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 17519, "name": "Compound_17519", "mw": 335.58 }, { "smiles": "C1=CC=C2C(=C1)C(=O)NS2", "cid": 17520, "name": "Compound_17520", "mw": 151.19 }, { "smiles": "CC1=CC(=CC(=C1S(=O)C)C)OC(=O)NC", "cid": 17521, "name": "Compound_17521", "mw": 241.31 }, { "smiles": "COP(=S)(OC)OC1=CC=C(C=C1)C#N", "cid": 17522, "name": "Compound_17522", "mw": 243.22 }, { "smiles": "CCCCCCOC(=O)CCC", "cid": 17525, "name": "Compound_17525", "mw": 172.27 }, { "smiles": "CC(C)OP(=O)(OC(C)C)SCC[N+](C)(C)C.[I-]", "cid": 17526, "name": "Compound_17526", "mw": 411.29 }, { "smiles": "CC(C)OP(=O)(OCC[N+](C)(C)C)OC(C)C.[I-]", "cid": 17528, "name": "Compound_17528", "mw": 395.22 }, { "smiles": "CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1", "cid": 17531, "name": "Compound_17531", "mw": 345.39 }, { "smiles": "C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl", "cid": 17532, "name": "Compound_17532", "mw": 285.6 }, { "smiles": "C1=CC(=CC=C1C(CO)C2=CC=C(C=C2)Cl)Cl", "cid": 17533, "name": "Compound_17533", "mw": 267.15 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)N", "cid": 17534, "name": "Compound_17534", "mw": 243.31 }, { "smiles": "CC(CC1=CC(=C(C=C1)Cl)Cl)N", "cid": 17535, "name": "Compound_17535", "mw": 204.1 }, { "smiles": "CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O", "cid": 17536, "name": "Compound_17536", "mw": 304.3 }, { "smiles": "CCCCN(CCCC)CC(=O)OCC", "cid": 17537, "name": "Compound_17537", "mw": 215.34 }, { "smiles": "CCOC(=O)CN(CC(C)C)CC(C)C", "cid": 17538, "name": "Compound_17538", "mw": 215.34 }, { "smiles": "CCCCCCN(CCCCCC)CC(=O)OCC", "cid": 17539, "name": "Compound_17539", "mw": 271.44 }, { "smiles": "CCOC(=O)CN(C1CCCCC1)C2CCCCC2", "cid": 17540, "name": "Compound_17540", "mw": 267.41 }, { "smiles": "CCOC(=O)CN(CC=C)CC=C", "cid": 17541, "name": "Compound_17541", "mw": 183.25 }, { "smiles": "CCCN(CCC)CC(=O)NN", "cid": 17542, "name": "Compound_17542", "mw": 173.26 }, { "smiles": "CC(C)N(CC(=O)NN)C(C)C", "cid": 17543, "name": "Compound_17543", "mw": 173.26 }, { "smiles": "CCCCN(CCCC)CC(=O)NN", "cid": 17544, "name": "Compound_17544", "mw": 201.31 }, { "smiles": "CC(C)CN(CC(C)C)CC(=O)NN", "cid": 17545, "name": "Compound_17545", "mw": 201.31 }, { "smiles": "CCCCCN(CCCCC)CC(=O)NN", "cid": 17546, "name": "Compound_17546", "mw": 229.37 }, { "smiles": "CC(C)CCN(CCC(C)C)CC(=O)NN", "cid": 17547, "name": "Compound_17547", "mw": 229.37 }, { "smiles": "C1=CC(=CC=C1C(=O)NCC(=O)O)[N+](=O)[O-]", "cid": 17549, "name": "Compound_17549", "mw": 224.17 }, { "smiles": "CC1=CC=CC=C1N=NC2=C(C=CC3=CC=CC=C32)O", "cid": 17550, "name": "Compound_17550", "mw": 262.31 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])O)I)CC(=O)O", "cid": 17553, "name": "Compound_17553", "mw": 323.04 }, { "smiles": "C(=C(Cl)Cl)C=O", "cid": 17554, "name": "Compound_17554", "mw": 124.95 }, { "smiles": "CCCCC(=O)C(Cl)Cl", "cid": 17555, "name": "Compound_17555", "mw": 169.05 }, { "smiles": "CCC(=O)C(CC)(Cl)Cl", "cid": 17556, "name": "Compound_17556", "mw": 169.05 }, { "smiles": "CCC1=C(CC2C3=CC(=C(C=C3CC[NH+]2C1)OC)OC)CC4C5=CC(=C(C=C5CC[NH2+]4)OC)OC.[Br-].[Br-]", "cid": 17557, "name": "Compound_17557", "mw": 640.46 }, { "smiles": "CCC1=C(CC2C3=CC(=C(C=C3CCN2C1)OC)OC)CC4C5=CC(=C(C=C5CCN4)OC)OC", "cid": 17558, "name": "Compound_17558", "mw": 478.63 }, { "smiles": "CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[NH4+].[NH4+]", "cid": 17559, "name": "Compound_17559", "mw": 782.96 }, { "smiles": "C1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 17561, "name": "Compound_17561", "mw": 252.27 }, { "smiles": "C1=CC(=CC=C1NC(=O)CCl)NC(=O)CCl", "cid": 17562, "name": "Compound_17562", "mw": 261.11 }, { "smiles": "CC1=CC(=CC(=C1)OC(=O)NC)C", "cid": 17563, "name": "Compound_17563", "mw": 179.22 }, { "smiles": "CC(C)(C)C1=CC(=CC(=C1)OC(=O)NC)C(C)(C)C", "cid": 17564, "name": "Compound_17564", "mw": 263.38 }, { "smiles": "CCCCCCCNN", "cid": 17565, "name": "Compound_17565", "mw": 130.23 }, { "smiles": "C1=CC(=CC=C1N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O", "cid": 17566, "name": "Compound_17566", "mw": 488.48 }, { "smiles": "CC(C)C=N", "cid": 17567, "name": "Compound_17567", "mw": 71.12 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)N(C)C", "cid": 17568, "name": "Compound_17568", "mw": 309.54 }, { "smiles": "CCCCCCCCCCCCOC(=O)C1=CC=C(C=C1)O", "cid": 17569, "name": "Compound_17569", "mw": 306.45 }, { "smiles": "C1=CC(=CC=C1O)SC2=CC=C(C=C2)O", "cid": 17570, "name": "Compound_17570", "mw": 218.28 }, { "smiles": "CP(=S)(OC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 17571, "name": "Compound_17571", "mw": 309.28 }, { "smiles": "CC(O)(P(=O)(O)[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]", "cid": 17572, "name": "Compound_17572", "mw": 271.97 }, { "smiles": "CC(=O)N(C)C1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O", "cid": 17574, "name": "Compound_17574", "mw": 465.49 }, { "smiles": "COC(=S)S", "cid": 17576, "name": "Compound_17576", "mw": 108.19 }, { "smiles": "COC1=CC(=C(C(=C1O)Cl)Cl)Cl", "cid": 17577, "name": "Compound_17577", "mw": 227.47 }, { "smiles": "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=CC=CC=C2", "cid": 17578, "name": "Compound_17578", "mw": 282.43 }, { "smiles": "CCOP(=S)(OCC)ON1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O", "cid": 17579, "name": "Compound_17579", "mw": 365.35 }, { "smiles": "CCOC1=NN(C(=O)S1)CSP(=S)(OC)OC", "cid": 17580, "name": "Compound_17580", "mw": 316.37 }, { "smiles": "COC1=CC(=C(C=C1Cl)OC)Cl", "cid": 17581, "name": "Compound_17581", "mw": 207.06 }, { "smiles": "COC1=C(C(=C(C=C1)Cl)OC)OC", "cid": 17582, "name": "Compound_17582", "mw": 202.64 }, { "smiles": "CCN(CC)C(=O)C=C", "cid": 17583, "name": "Compound_17583", "mw": 127.19 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)[N+](=O)[O-]", "cid": 17584, "name": "Compound_17584", "mw": 271.44 }, { "smiles": "CC(=O)SCCCCCCSC(=O)C", "cid": 17585, "name": "Compound_17585", "mw": 234.39 }, { "smiles": "CCC(C)OCC", "cid": 17586, "name": "Compound_17586", "mw": 102.18 }, { "smiles": "CN(C)C(=O)C=C", "cid": 17587, "name": "Compound_17587", "mw": 99.13 }, { "smiles": "CC(=O)C=[N+]=[N-]", "cid": 17589, "name": "Compound_17589", "mw": 84.08 }, { "smiles": "CC(=O)C(C)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N", "cid": 17591, "name": "Compound_17591", "mw": 254.33 }, { "smiles": "CC1=CC(=CC(=C1C)C)OC(=O)NC", "cid": 17592, "name": "Compound_17592", "mw": 193.25 }, { "smiles": "CC1=C(C(=CC=C1)N)N", "cid": 17593, "name": "Compound_17593", "mw": 122.17 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)N", "cid": 17594, "name": "Compound_17594", "mw": 242.28 }, { "smiles": "CCN1CCCC1=O", "cid": 17595, "name": "Compound_17595", "mw": 113.16 }, { "smiles": "C1N(CN(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 17596, "name": "Compound_17596", "mw": 296.16 }, { "smiles": "CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1F)CC2=CC=CC=C2F.[I-].[I-]", "cid": 17597, "name": "Compound_17597", "mw": 758.47 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)N", "cid": 17599, "name": "Compound_17599", "mw": 217.27 }, { "smiles": "C[C@@]1(CCC2C1(CCC3C2CC=C4C3(C=CC(C4)O)C)C)O", "cid": 17600, "name": "Compound_17600", "mw": 302.46 }, { "smiles": "CCCS(=O)(=O)OC", "cid": 17602, "name": "Compound_17602", "mw": 138.19 }, { "smiles": "CCOC(=O)COC1=C(C=C(C=C1)Cl)C", "cid": 17603, "name": "Compound_17603", "mw": 228.68 }, { "smiles": "C1=CC=C(C(=C1)C=C(C#N)C#N)Cl", "cid": 17604, "name": "Compound_17604", "mw": 188.62 }, { "smiles": "C1=CC=C(C(=C1)C=C(C#N)C#N)Br", "cid": 17605, "name": "Compound_17605", "mw": 233.07 }, { "smiles": "C1=CC=C(C(=C1)C=C(C#N)C#N)F", "cid": 17606, "name": "Compound_17606", "mw": 172.16 }, { "smiles": "C1=CC=C(C=C1)C=C(C#N)C#N", "cid": 17608, "name": "Compound_17608", "mw": 154.17 }, { "smiles": "CS(=O)(=O)C(=CCl)Cl", "cid": 17609, "name": "Compound_17609", "mw": 175.04 }, { "smiles": "C[C@@H]1CC2(C3C(CCC2=CC1=O)C4CCC(C4(CC3=O)C)C(=O)C)C", "cid": 17610, "name": "Compound_17610", "mw": 342.48 }, { "smiles": "CCOP(=S)(C)OC1=CC=C(C=C1)SC", "cid": 17612, "name": "Compound_17612", "mw": 262.34 }, { "smiles": "CC(C)OCCC(C)Cl", "cid": 17613, "name": "Compound_17613", "mw": 150.65 }, { "smiles": "CC(=CC(=O)OCC1=CC=CC=C1)OP(=O)(OC)OC", "cid": 17614, "name": "Compound_17614", "mw": 300.25 }, { "smiles": "CC(=O)C1CC(C1(C)C)CC=O", "cid": 17616, "name": "Compound_17616", "mw": 168.24 }, { "smiles": "C=CCOC(=O)CCC1CCCCC1", "cid": 17617, "name": "Compound_17617", "mw": 196.29 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)O.C(CO)N(CCO)CCO", "cid": 17619, "name": "Compound_17619", "mw": 431.66 }, { "smiles": "CC[NH+](CC)CC#CCN1C(=O)C(NC1=O)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 17620, "name": "Compound_17620", "mw": 411.93 }, { "smiles": "CCN(CC)CC#CCN1C(=O)C(NC1=O)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 17621, "name": "Compound_17621", "mw": 375.47 }, { "smiles": "CC(=O)NC1=CC=CC=C1C(=O)OC", "cid": 17623, "name": "Compound_17623", "mw": 193.2 }, { "smiles": "CC(=O)NC1=NC=CS1", "cid": 17625, "name": "Compound_17625", "mw": 142.18 }, { "smiles": "C1=CC(=CC=C1C#N)N=C=S", "cid": 17626, "name": "Compound_17626", "mw": 160.2 }, { "smiles": "CCCC(C)C1=CC=CC=C1", "cid": 17627, "name": "Compound_17627", "mw": 148.25 }, { "smiles": "CCCCCCCCCCC(C)C1=CC=CC=C1", "cid": 17628, "name": "Compound_17628", "mw": 246.44 }, { "smiles": "CCCCCCC(CCCCC)C1=CC=CC=C1", "cid": 17629, "name": "Compound_17629", "mw": 246.44 }, { "smiles": "CCCCCCCC(CCCC)C1=CC=CC=C1", "cid": 17630, "name": "Compound_17630", "mw": 246.44 }, { "smiles": "CCCCCCCCC(CCC)C1=CC=CC=C1", "cid": 17631, "name": "Compound_17631", "mw": 246.44 }, { "smiles": "CCCOC(=S)S", "cid": 17633, "name": "Compound_17633", "mw": 136.24 }, { "smiles": "CCCCCOC(=S)S", "cid": 17635, "name": "Compound_17635", "mw": 164.3 }, { "smiles": "CCCCCCOC(=S)S", "cid": 17637, "name": "Compound_17637", "mw": 178.32 }, { "smiles": "C1CCC(CC1)OC(=S)S", "cid": 17639, "name": "Compound_17639", "mw": 176.31 }, { "smiles": "C1=CC=C(C=C1)COC(=S)S", "cid": 17641, "name": "Compound_17641", "mw": 184.28 }, { "smiles": "CCCCCCCCOC(=S)S", "cid": 17643, "name": "Compound_17643", "mw": 206.38 }, { "smiles": "C[NH+](C)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 17644, "name": "Compound_17644", "mw": 319.83 }, { "smiles": "C[NH+](C)CCN1C2=C(C=C(C=C2)Cl)NC3=CC=CC=C3C1=O.[Cl-]", "cid": 17646, "name": "Compound_17646", "mw": 352.27 }, { "smiles": "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC", "cid": 17648, "name": "Compound_17648", "mw": 415.51 }, { "smiles": "COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)N)OC)OC", "cid": 17649, "name": "Compound_17649", "mw": 373.47 }, { "smiles": "COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC=O)OC)OC", "cid": 17650, "name": "Compound_17650", "mw": 401.48 }, { "smiles": "C1=CC(=CC=C1N=NC2=CC=C(C=C2)[N+](=O)[O-])N(CCO)CCO", "cid": 17651, "name": "Compound_17651", "mw": 330.34 }, { "smiles": "COC1=CC(=C(C=C1)N)OC", "cid": 17652, "name": "Compound_17652", "mw": 153.18 }, { "smiles": "COC1=CC2=C(C=C1)C(=CN2)CC[NH3+].[Cl-]", "cid": 17653, "name": "Compound_17653", "mw": 226.71 }, { "smiles": "COC1=CC2=C(C=C1)C(=CN2)CCN", "cid": 17654, "name": "Compound_17654", "mw": 190.25 }, { "smiles": "C1=C(C(=CC(=C1S(=O)(=O)N)Cl)Cl)C(=O)O", "cid": 17655, "name": "Compound_17655", "mw": 270.09 }, { "smiles": "CCCC=C(C)C", "cid": 17656, "name": "Compound_17656", "mw": 98.19 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2C[NH+](C)C)OC)C3=CC=CC=C3.[Cl-]", "cid": 17657, "name": "Compound_17657", "mw": 359.85 }, { "smiles": "CC[NH+](CC)CCCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", "cid": 17658, "name": "Compound_17658", "mw": 391.94 }, { "smiles": "CCN(CC)CCCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", "cid": 17659, "name": "Compound_17659", "mw": 355.48 }, { "smiles": "CC[NH+](CC)CCCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC.[Cl-]", "cid": 17660, "name": "Compound_17660", "mw": 405.97 }, { "smiles": "CCN(CC)CCCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC", "cid": 17661, "name": "Compound_17661", "mw": 369.51 }, { "smiles": "C[C@@]1(CCC2C1(CCC3C2CCC4=C3CCC(=O)C4)C)O", "cid": 17662, "name": "Compound_17662", "mw": 288.43 }, { "smiles": "C1=CC(=CC=C1CN(CCCl)CCCl)Br", "cid": 17663, "name": "Compound_17663", "mw": 311.05 }, { "smiles": "C1=CC(=CC=C1C[NH+](CCCl)CCCl)Br.[Cl-]", "cid": 17664, "name": "Compound_17664", "mw": 347.51 }, { "smiles": "CN(C)CCNC1=CC=CC=CC1=O", "cid": 17665, "name": "Compound_17665", "mw": 192.26 }, { "smiles": "CCC(CCN1CCOCC1)(C#N)C2=CC=CC3=CC=CC=C32", "cid": 17666, "name": "Compound_17666", "mw": 308.43 }, { "smiles": "C[N+](C)(C1=CC=C(C=C1)N=NC2=CC=CC=C2)[O-]", "cid": 17667, "name": "Compound_17667", "mw": 241.29 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)NC3=CC=C(C=C3)Cl)NC4=CC=C(C=C4)Cl)Cl", "cid": 17668, "name": "Compound_17668", "mw": 457.75 }, { "smiles": "CC[N+](CC)(CC)CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](CC)(CC)CC.[Br-].[Br-]", "cid": 17669, "name": "Compound_17669", "mw": 582.47 }, { "smiles": "CCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C.[Cl-]", "cid": 17671, "name": "Compound_17671", "mw": 325.97 }, { "smiles": "CC1=NN(C(=O)C1)C", "cid": 17673, "name": "Compound_17673", "mw": 112.13 }, { "smiles": "CCN(CC)C(=O)COC1=C2C3=C(C(=C1)NC(=O)C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO[C@@]4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)C)O", "cid": 17674, "name": "Compound_17674", "mw": 810.94 }, { "smiles": "C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C", "cid": 17675, "name": "Compound_17675", "mw": 813.98 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO", "cid": 17676, "name": "Compound_17676", "mw": 411.57 }, { "smiles": "CC(C(=O)O)[NH+](CCCl)CCCl.[Cl-]", "cid": 17677, "name": "Compound_17677", "mw": 250.55 }, { "smiles": "CC(C(=O)O)N(CCCl)CCCl", "cid": 17678, "name": "Compound_17678", "mw": 214.09 }, { "smiles": "CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@](C3OC(=O)C4=CC=CC=C4)([C@H](C1O)OC)O)C56[C@@H]7C(C2[C@H]5N(CC7(C(CC6OC)O)COC)C)OC", "cid": 17679, "name": "Compound_17679", "mw": 631.72 }, { "smiles": "CC1=C(C=C(C=C1)C(C)C)OC(=O)NC", "cid": 17680, "name": "Compound_17680", "mw": 207.27 }, { "smiles": "CC(C)C1=CC(=C(C=C1)Cl)OC(=O)NC", "cid": 17681, "name": "Compound_17681", "mw": 227.69 }, { "smiles": "CCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2", "cid": 17682, "name": "Compound_17682", "mw": 306.3 }, { "smiles": "CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C(C)CC2=CC=C(C=C2)OC.Cl", "cid": 17683, "name": "Compound_17683", "mw": 466.02 }, { "smiles": "C[NH+](C)CCCC1(C2=CC=CC=C2CCC3=CC=CC=C31)O.[Cl-]", "cid": 17684, "name": "Compound_17684", "mw": 331.89 }, { "smiles": "CCC(=O)OC1CC2(CCC1C2(C)C)C", "cid": 17685, "name": "Compound_17685", "mw": 210.32 }, { "smiles": "C=COC(=O)CN1C(=O)C2=CC=CC=C2C1=O", "cid": 17686, "name": "Compound_17686", "mw": 231.21 }, { "smiles": "C(C(=O)[O-])C(=O)[O-].[Tl+].[Tl+]", "cid": 17687, "name": "Compound_17687", "mw": 510.81 }, { "smiles": "C1=CC(=CC=C1CO)NNC(=O)CCC(C(=O)O)N", "cid": 17688, "name": "Compound_17688", "mw": 267.28 }, { "smiles": "C[N+](C)(C)CCBr.[Br-]", "cid": 17689, "name": "Compound_17689", "mw": 246.97 }, { "smiles": "CC1=CC(=O)CC1", "cid": 17691, "name": "Compound_17691", "mw": 96.13 }, { "smiles": "CCC(=O)NC1=CC=C(C=C1)Cl", "cid": 17692, "name": "Compound_17692", "mw": 183.64 }, { "smiles": "C1CC1C(=O)NC2=CC(=C(C=C2)Cl)Cl", "cid": 17693, "name": "Compound_17693", "mw": 230.09 }, { "smiles": "CC(=C)C(=O)OCCCO", "cid": 17694, "name": "Compound_17694", "mw": 144.17 }, { "smiles": "CCCCC[Si](OCC)(OCC)OCC", "cid": 17695, "name": "Compound_17695", "mw": 234.41 }, { "smiles": "CC1SC(SC(S1)C)C", "cid": 17696, "name": "Compound_17696", "mw": 180.36 }, { "smiles": "CCCCCCCCCCCCCCC=O", "cid": 17697, "name": "Compound_17697", "mw": 226.4 }, { "smiles": "CCOC(=O)CN(CCC(C)C)CCC(C)C", "cid": 17698, "name": "Compound_17698", "mw": 243.39 }, { "smiles": "C[NH+](C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC#C.[Cl-]", "cid": 17699, "name": "Compound_17699", "mw": 373.88 }, { "smiles": "CN(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC#C", "cid": 17700, "name": "Compound_17700", "mw": 337.42 }, { "smiles": "CC[Sn](CC)(CC)Br", "cid": 17701, "name": "Compound_17701", "mw": 285.8 }, { "smiles": "CCC[Sn](CCC)(CCC)Br", "cid": 17702, "name": "Compound_17702", "mw": 327.88 }, { "smiles": "CCCCC(C)CCCCO", "cid": 17703, "name": "Compound_17703", "mw": 158.28 }, { "smiles": "CCN1C(=CC=CC2=[N+](C3=CC=CC=C3C=C2)CC)C=CC4=CC=CC=C41.[Cl-]", "cid": 17704, "name": "Compound_17704", "mw": 388.94 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C=CC6=C5C(=CC=C6)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+]", "cid": 17706, "name": "Compound_17706", "mw": 697.66 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C=CC6=C5C(=CC=C6)S(=O)(=O)O)O)S(=O)(=O)O", "cid": 17707, "name": "Compound_17707", "mw": 653.7 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)O", "cid": 17708, "name": "Compound_17708", "mw": 255.32 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=CC=C2NC=O", "cid": 17709, "name": "Compound_17709", "mw": 213.24 }, { "smiles": "COC1=CC=C(C=C1)CCN[NH3+].OS(=O)(=O)[O-]", "cid": 17711, "name": "Compound_17711", "mw": 264.3 }, { "smiles": "COC1=CC=C(C=C1)CCNN", "cid": 17712, "name": "Compound_17712", "mw": 166.22 }, { "smiles": "COC1=CC(=C(C=C1OC)Cl)Cl", "cid": 17713, "name": "Compound_17713", "mw": 207.06 }, { "smiles": "CCCCC1=CC2=CC=CC=C2C(=N1)OCC[NH+](C)C.[Cl-]", "cid": 17714, "name": "Compound_17714", "mw": 308.85 }, { "smiles": "C1=CC(=CC=C1N=NC2=CC=C(C=C2)Cl)S(=O)O", "cid": 17716, "name": "Compound_17716", "mw": 280.74 }, { "smiles": "COC1=COC(=CC1=O)CSP(=O)(OC)OC", "cid": 17717, "name": "Compound_17717", "mw": 280.24 }, { "smiles": "CC(C)(C1=CC=C(C=C1)C(C)(C)N=C=O)N=C=O", "cid": 17718, "name": "Compound_17718", "mw": 244.29 }, { "smiles": "CC(C)(C1=CC(=CC=C1)C(C)(C)N=C=O)N=C=O", "cid": 17719, "name": "Compound_17719", "mw": 244.29 }, { "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC", "cid": 17720, "name": "Compound_17720", "mw": 536.97 }, { "smiles": "CC(C)(C)OOC(C)(C)C1=CC=C(C=C1)C(C)(C)OOC(C)(C)C", "cid": 17721, "name": "Compound_17721", "mw": 338.49 }, { "smiles": "CCOP(=O)(CN(CCO)CCO)OCC", "cid": 17722, "name": "Compound_17722", "mw": 255.25 }, { "smiles": "C([C@@H]1[C@H]([C@@H](C(=O)O1)O)O)O", "cid": 17723, "name": "Compound_17723", "mw": 148.11 }, { "smiles": "CN(C)C(=S)N(C)C", "cid": 17725, "name": "Compound_17725", "mw": 132.23 }, { "smiles": "CCC(=C)[N+](=O)[O-]", "cid": 17726, "name": "Compound_17726", "mw": 101.1 }, { "smiles": "C(CCCCCCN)CCCCCN", "cid": 17727, "name": "Compound_17727", "mw": 200.37 }, { "smiles": "CN1C2=CC=CC=C2SC1=CC3=[N+](C4=CC=CC=C4S3)C.[I-]", "cid": 17728, "name": "Compound_17728", "mw": 438.36 }, { "smiles": "C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+]", "cid": 17730, "name": "Compound_17730", "mw": 452.38 }, { "smiles": "C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O", "cid": 17731, "name": "Compound_17731", "mw": 408.41 }, { "smiles": "C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O", "cid": 17732, "name": "Compound_17732", "mw": 268.27 }, { "smiles": "CC(=O)NC1=C(C2=C(C=C1)C3=CC=CC=C3C2)O", "cid": 17733, "name": "Compound_17733", "mw": 239.27 }, { "smiles": "CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-]", "cid": 17734, "name": "Compound_17734", "mw": 255.27 }, { "smiles": "CCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-]", "cid": 17735, "name": "Compound_17735", "mw": 311.94 }, { "smiles": "CC1=CC(=C(C(=C1)O)O)C", "cid": 17737, "name": "Compound_17737", "mw": 138.17 }, { "smiles": "CC1=C(C(=C(C=C1)O)O)C", "cid": 17738, "name": "Compound_17738", "mw": 138.17 }, { "smiles": "CCCC1=CC(=C(C=C1)O)OC", "cid": 17739, "name": "Compound_17739", "mw": 166.22 }, { "smiles": "CCOC1=CC=CC=C1NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=CC=C(C=C4)C(=O)N", "cid": 17740, "name": "Compound_17740", "mw": 454.49 }, { "smiles": "CCCCCCCC[SnH](CCCCCCCC)CCCCCCCC", "cid": 17742, "name": "Compound_17742", "mw": 459.39 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3N2N=O", "cid": 17743, "name": "Compound_17743", "mw": 196.21 }, { "smiles": "C[NH2+]CC(C1=CC(=CC=C1)F)O.[Br-]", "cid": 17744, "name": "Compound_17744", "mw": 250.11 }, { "smiles": "CNCC(C1=CC(=CC=C1)F)O", "cid": 17745, "name": "Compound_17745", "mw": 169.2 }, { "smiles": "C(CF)OC(=O)C[NH3+].[Cl-]", "cid": 17746, "name": "Compound_17746", "mw": 157.57 }, { "smiles": "C(CF)OC(=O)CN", "cid": 17747, "name": "Compound_17747", "mw": 121.11 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)N", "cid": 17748, "name": "Compound_17748", "mw": 207.62 }, { "smiles": "C1(=NC(=NC(=N1)NC(C(Cl)(Cl)Cl)O)NC(C(Cl)(Cl)Cl)O)N", "cid": 17749, "name": "Compound_17749", "mw": 420.9 }, { "smiles": "C1CN1C(=O)CCCCCCCCC(=O)N2CC2", "cid": 17750, "name": "Compound_17750", "mw": 252.36 }, { "smiles": "CCCCCCCCCCCC(C)CCC", "cid": 17751, "name": "Compound_17751", "mw": 226.45 }, { "smiles": "C[NH+]1CCC2=CC=CC=C2C1CC3=C(C=C(C=C3)F)[NH3+].[Cl-].[Cl-]", "cid": 17752, "name": "Compound_17752", "mw": 343.27 }, { "smiles": "CN1CCC2=CC=CC=C2C1CC3=C(C=C(C=C3)F)N", "cid": 17753, "name": "Compound_17753", "mw": 270.35 }, { "smiles": "C#CC=C1CCCCC1", "cid": 17754, "name": "Compound_17754", "mw": 120.2 }, { "smiles": "CCOCCC=O", "cid": 17755, "name": "Compound_17755", "mw": 102.13 }, { "smiles": "CCCOCCO", "cid": 17756, "name": "Compound_17756", "mw": 104.15 }, { "smiles": "COC1=CC(=O)C2=C(C1=O)C(=C(C=C2O)OC)O", "cid": 17757, "name": "Compound_17757", "mw": 250.21 }, { "smiles": "CC(CCN(C)C)(C#N)C1=CC=CC=C1", "cid": 17758, "name": "Compound_17758", "mw": 202.3 }, { "smiles": "CCC(CCN(C)C)(C#N)C1=CC=CC=C1", "cid": 17759, "name": "Compound_17759", "mw": 216.33 }, { "smiles": "CC(C)C(CCN(C)C)(C#N)C1=CC=CC=C1", "cid": 17760, "name": "Compound_17760", "mw": 230.36 }, { "smiles": "CN(C)CCC(CCN(C)C)(C#N)C1=CC=CC=C1", "cid": 17761, "name": "Compound_17761", "mw": 259.4 }, { "smiles": "CC(CCN1CCCCC1)(C#N)C2=CC=CC=C2", "cid": 17762, "name": "Compound_17762", "mw": 242.37 }, { "smiles": "CCC(CCN1CCCCC1)(C#N)C2=CC=CC=C2", "cid": 17763, "name": "Compound_17763", "mw": 256.39 }, { "smiles": "CC(C)C(CCN1CCCCC1)(C#N)C2=CC=CC=C2", "cid": 17764, "name": "Compound_17764", "mw": 270.42 }, { "smiles": "CCC(CCN1CCOCC1)(C#N)C2=CC=CC=C2", "cid": 17765, "name": "Compound_17765", "mw": 258.37 }, { "smiles": "CN(C)CCC(C#N)C1=CC=CC2=CC=CC=C21", "cid": 17766, "name": "Compound_17766", "mw": 238.33 }, { "smiles": "CCN(C)CCC(C#N)(C1=CC=CC2=CC=CC=C21)C(C)C", "cid": 17767, "name": "Compound_17767", "mw": 294.44 }, { "smiles": "CC1=C2CCCCC2=CC=C1", "cid": 17768, "name": "Compound_17768", "mw": 146.23 }, { "smiles": "CCCCCC#CC", "cid": 17769, "name": "Compound_17769", "mw": 110.2 }, { "smiles": "CN(C)CCC(CCN(C)C)(C#N)C1=CC=CC2=CC=CC=C21", "cid": 17770, "name": "Compound_17770", "mw": 309.46 }, { "smiles": "CC1=C(C(=C(C(=C1Br)Br)Br)Br)C", "cid": 17771, "name": "Compound_17771", "mw": 421.75 }, { "smiles": "CSC(=O)Cl", "cid": 17772, "name": "Compound_17772", "mw": 110.56 }, { "smiles": "CC(=O)SCCl.C(=O)(S)Cl", "cid": 17773, "name": "Compound_17773", "mw": 221.13 }, { "smiles": "CC(=O)SCCl", "cid": 17774, "name": "Compound_17774", "mw": 124.59 }, { "smiles": "C(=O)(S)Cl", "cid": 17775, "name": "Compound_17775", "mw": 96.54 }, { "smiles": "CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C", "cid": 17776, "name": "Compound_17776", "mw": 282.25 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C=C3)[N+](=O)[O-])Cl)O", "cid": 17778, "name": "Compound_17778", "mw": 327.73 }, { "smiles": "CC1CC(C(C1)C)C", "cid": 17779, "name": "Compound_17779", "mw": 112.22 }, { "smiles": "CC1CCCC(C1=O)C", "cid": 17780, "name": "Compound_17780", "mw": 126.2 }, { "smiles": "CC1=NC2=CC=CC=C2[Se]1", "cid": 17782, "name": "Compound_17782", "mw": 196.11 }, { "smiles": "CC1=C(C(=C(C(=C1C)C)O)C)C", "cid": 17783, "name": "Compound_17783", "mw": 164.25 }, { "smiles": "CN1CCCC1C2=CN=CC=C2.Cl", "cid": 17784, "name": "Compound_17784", "mw": 198.7 }, { "smiles": "CN1CCCC1C2=C[N+](=CC=C2)[O-]", "cid": 17785, "name": "Compound_17785", "mw": 178.24 }, { "smiles": "C[C@@H]1C[C@H]2C3C[C@@H](C4=CC(=O)C=CC4([C@]3([C@H](CC2([C@]1(C(=O)CO)OC(=O)C)C)O)F)C)F", "cid": 17786, "name": "Compound_17786", "mw": 452.49 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=CC=C3F", "cid": 17787, "name": "Compound_17787", "mw": 241.26 }, { "smiles": "CC(=O)NC1=CC2=C(C3=CC=CC=C3C2)C(=C1)F", "cid": 17788, "name": "Compound_17788", "mw": 241.26 }, { "smiles": "CC(=O)NC1=C(C=C2C(=C1)CC3=CC=CC=C32)F", "cid": 17789, "name": "Compound_17789", "mw": 241.26 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=CC(=C3)F", "cid": 17790, "name": "Compound_17790", "mw": 241.26 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C(=CC=C3)F", "cid": 17791, "name": "Compound_17791", "mw": 241.26 }, { "smiles": "CC(=O)NC1=C(C2=C(C=C1)C3=CC=CC=C3C2)F", "cid": 17792, "name": "Compound_17792", "mw": 241.26 }, { "smiles": "CC(=C)C[C@@]1(CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CCC4=CC(=O)CC[C@@]34C)C)O", "cid": 17793, "name": "Compound_17793", "mw": 342.52 }, { "smiles": "CC(=O)OCC(=O)[C@@]12[C@@H](CC3C1(CC([C@]4(C3CC(=C5C4(CCC(=C5)OCCCl)C)C=O)F)O)C)OC(O2)(C)C", "cid": 17794, "name": "Compound_17794", "mw": 569.07 }, { "smiles": "C1CC2C3CCC(C3)C2C1", "cid": 17795, "name": "Compound_17795", "mw": 136.24 }, { "smiles": "C1=CC=C(C(=C1)C=C(C#N)C#N)[N+](=O)[O-]", "cid": 17796, "name": "Compound_17796", "mw": 199.17 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C=C(C#N)C#N", "cid": 17797, "name": "Compound_17797", "mw": 199.17 }, { "smiles": "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NC)OC)OC)OC", "cid": 17798, "name": "Compound_17798", "mw": 398.46 }, { "smiles": "CC1=C(C(=CC=C1)C)C(C2=C(C=CC=C2C)C)OCCOCC[NH+](C)C.[Cl-]", "cid": 17799, "name": "Compound_17799", "mw": 391.98 }, { "smiles": "CC1=C(C(=CC=C1)C)C(C2=C(C=CC=C2C)C)OCCOCCN(C)C", "cid": 17800, "name": "Compound_17800", "mw": 355.52 }, { "smiles": "C1CC2=C3C=CC4=CC=CC=C4C3=NC=C2C(=O)C1", "cid": 17801, "name": "Compound_17801", "mw": 247.3 }, { "smiles": "CCOC1=NC(=NC(=N1)N)N", "cid": 17802, "name": "Compound_17802", "mw": 155.16 }, { "smiles": "COC1=NC(=NC(=N1)N)N", "cid": 17803, "name": "Compound_17803", "mw": 141.13 }, { "smiles": "CNC1=NC(=NC(=N1)NC)NC", "cid": 17804, "name": "Compound_17804", "mw": 168.2 }, { "smiles": "CN(C)C1=NC(=NC(=N1)N)N(C)C", "cid": 17805, "name": "Compound_17805", "mw": 182.23 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)N(CC)CC)N(CC)CC", "cid": 17806, "name": "Compound_17806", "mw": 294.45 }, { "smiles": "CCC(CCN1CCCCC1)(C#N)C2=CC=CC3=CC=CC=C32", "cid": 17807, "name": "Compound_17807", "mw": 306.45 }, { "smiles": "CC(=NOC(=O)NC1=CC=CC=C1)C", "cid": 17808, "name": "Compound_17808", "mw": 192.22 }, { "smiles": "COC1=CC=C(C=C1)C=NNC2=CC=C(C=C2)Cl", "cid": 17809, "name": "Compound_17809", "mw": 260.72 }, { "smiles": "C1=NC(=NC(=N1)Cl)Cl", "cid": 17810, "name": "Compound_17810", "mw": 149.97 }, { "smiles": "CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C", "cid": 17811, "name": "Compound_17811", "mw": 269.3 }, { "smiles": "C(CCCCCBr)CCCCC(=O)O", "cid": 17812, "name": "Compound_17812", "mw": 265.19 }, { "smiles": "COC1=CC=CC=C1C=C(C#N)C#N", "cid": 17813, "name": "Compound_17813", "mw": 184.2 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2O)N", "cid": 17815, "name": "Compound_17815", "mw": 159.19 }, { "smiles": "CC(C)CC(=O)OCC=C", "cid": 17816, "name": "Compound_17816", "mw": 142.2 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)N", "cid": 17817, "name": "Compound_17817", "mw": 197.24 }, { "smiles": "CC1=C(C=C(C=C1)N)O", "cid": 17818, "name": "Compound_17818", "mw": 123.15 }, { "smiles": "CC1=C(C=CC(=C1)O)N", "cid": 17819, "name": "Compound_17819", "mw": 123.15 }, { "smiles": "CC1=C(C=C(C=C1)O)N", "cid": 17820, "name": "Compound_17820", "mw": 123.15 }, { "smiles": "C(C(F)(F)F)(F)Cl", "cid": 17822, "name": "Compound_17822", "mw": 136.48 }, { "smiles": "COC1=C(C=C(C=C1)C(=O)O)N", "cid": 17823, "name": "Compound_17823", "mw": 167.16 }, { "smiles": "CC1=CC2=C(C=C1)C3=CC=CC=C3C2=O", "cid": 17824, "name": "Compound_17824", "mw": 194.23 }, { "smiles": "CC1=CC=C(C=C1)NC(=O)C(Cl)Cl", "cid": 17825, "name": "Compound_17825", "mw": 218.08 }, { "smiles": "C1=CC=C(C=C1)CCNCCO", "cid": 17826, "name": "Compound_17826", "mw": 165.24 }, { "smiles": "C1CCC(CC1)NCCO", "cid": 17827, "name": "Compound_17827", "mw": 143.23 }, { "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC3C2CC(=O)[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O", "cid": 17828, "name": "Compound_17828", "mw": 388.5 }, { "smiles": "CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC(=O)[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)C", "cid": 17829, "name": "Compound_17829", "mw": 430.54 }, { "smiles": "CCC(C[NH3+])(C1=CC=CC=C1)O.[Cl-]", "cid": 17830, "name": "Compound_17830", "mw": 201.7 }, { "smiles": "CCC(CN)(C1=CC=CC=C1)O", "cid": 17831, "name": "Compound_17831", "mw": 165.24 }, { "smiles": "COC1=CC(=CC=C1)Cl", "cid": 17833, "name": "Compound_17833", "mw": 142.58 }, { "smiles": "C(C(C(=O)[O-])O)C(=O)[O-].[Zn+2]", "cid": 17834, "name": "Compound_17834", "mw": 197.46 }, { "smiles": "CCCCCCC(C)CCC", "cid": 17835, "name": "Compound_17835", "mw": 156.31 }, { "smiles": "CC(=O)OC1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3Cl", "cid": 17836, "name": "Compound_17836", "mw": 363.2 }, { "smiles": "C1CCN(CC1)C2=NC3=CC=CC=C3C4=CC=CC=C4N2", "cid": 17837, "name": "Compound_17837", "mw": 277.37 }, { "smiles": "C[NH+](C)C1=NC2=CC=CC=C2C3=CC=CC=C3N1.[Cl-]", "cid": 17838, "name": "Compound_17838", "mw": 273.77 }, { "smiles": "CN(C)C1=NC2=CC=CC=C2C3=CC=CC=C3N1", "cid": 17839, "name": "Compound_17839", "mw": 237.31 }, { "smiles": "C1COCC[NH+]1C2=NC3=CC=CC=C3C4=CC=CC=C4N2.[Cl-]", "cid": 17840, "name": "Compound_17840", "mw": 315.8 }, { "smiles": "C1COCCN1C2=NC3=CC=CC=C3C4=CC=CC=C4N2", "cid": 17841, "name": "Compound_17841", "mw": 279.34 }, { "smiles": "C1CC[NH+](C1)C2=NC3=CC=CC=C3C4=CC=CC=C4N2.[Cl-]", "cid": 17842, "name": "Compound_17842", "mw": 299.8 }, { "smiles": "C1CCN(C1)C2=NC3=CC=CC=C3C4=CC=CC=C4N2", "cid": 17843, "name": "Compound_17843", "mw": 263.34 }, { "smiles": "CC1=CC=C(C=C1)S(=NC(C)(C)C)(=O)O", "cid": 17844, "name": "Compound_17844", "mw": 227.33 }, { "smiles": "CCCC[As](=O)(CCCC)O", "cid": 17845, "name": "Compound_17845", "mw": 222.16 }, { "smiles": "CN(C)C1=NC2=CC=CC=C2N1", "cid": 17846, "name": "Compound_17846", "mw": 161.21 }, { "smiles": "C=CC(=C(Cl)Cl)Cl", "cid": 17847, "name": "Compound_17847", "mw": 157.43 }, { "smiles": "CC1=CC(=CC=C1)C(=O)C2=CC=CC(=C2)C", "cid": 17848, "name": "Compound_17848", "mw": 210.28 }, { "smiles": "CC1(CC(CC(C1)(C)CN)N)C", "cid": 17857, "name": "Compound_17857", "mw": 170.3 }, { "smiles": "CCCCCCCCCCC1CO1", "cid": 17858, "name": "Compound_17858", "mw": 184.32 }, { "smiles": "CC1=NC=CN=C1N2CCCCC2.OS(=O)(=O)O", "cid": 17859, "name": "Compound_17859", "mw": 275.33 }, { "smiles": "CC1=NC=CN=C1N2CCCCC2", "cid": 17860, "name": "Compound_17860", "mw": 177.25 }, { "smiles": "C1=CC(=CN=C1)CCCO", "cid": 17861, "name": "Compound_17861", "mw": 137.18 }, { "smiles": "CC1CCN(C1=O)C2=CC(=C(C=C2)Cl)Cl", "cid": 17862, "name": "Compound_17862", "mw": 244.12 }, { "smiles": "C[NH+](C)CCBr.[Br-]", "cid": 17863, "name": "Compound_17863", "mw": 232.95 }, { "smiles": "CN(C)CCBr", "cid": 17864, "name": "Compound_17864", "mw": 152.03 }, { "smiles": "C1=CC=C2C(=C1)OC3=CC=CC=C3[As]2Cl", "cid": 17865, "name": "Compound_17865", "mw": 278.57 }, { "smiles": "CCCCCCN(CCCCCC)CC(=O)NN", "cid": 17866, "name": "Compound_17866", "mw": 257.42 }, { "smiles": "C1=CC=C2C(=C1)N=C(O2)C3=CC=C(S3)C4=NC5=CC=CC=C5O4", "cid": 17867, "name": "Compound_17867", "mw": 318.36 }, { "smiles": "CC1=CCC2(C1C2)C(C)C", "cid": 17868, "name": "Compound_17868", "mw": 136.24 }, { "smiles": "CC(=C)C(=O)OCCN(C)C", "cid": 17869, "name": "Compound_17869", "mw": 157.21 }, { "smiles": "CC1=NC2=CC=CC=C2OC3=CC=CC=C13", "cid": 17870, "name": "Compound_17870", "mw": 209.25 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])N)OC)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N.[Na+].[Na+]", "cid": 17871, "name": "Compound_17871", "mw": 756.73 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)N)OC)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N", "cid": 17872, "name": "Compound_17872", "mw": 712.77 }, { "smiles": "CC1=CC2=C(C=C1)C3=CC4=CC=CC=C4C5=C3C6=C(C=CC=C26)C=C5", "cid": 17873, "name": "Compound_17873", "mw": 316.4 }, { "smiles": "CC1=CC2=C(C=C1)C3=CC=CC4=C3C5=C(C=C4)C6=CC=CC=C6C=C25", "cid": 17874, "name": "Compound_17874", "mw": 316.4 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=C4)C=C6C=CC=C(C6=C25)C=O", "cid": 17875, "name": "Compound_17875", "mw": 330.39 }, { "smiles": "CC1=C2C(=CC=C1)C=C3C=CC4=C5C3=C2C6=CC=CC=C6C5=CC=C4", "cid": 17876, "name": "Compound_17876", "mw": 316.4 }, { "smiles": "CCC1=C(C=CC=C1C)C", "cid": 17877, "name": "Compound_17877", "mw": 134.22 }, { "smiles": "CCOC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)OCC)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", "cid": 17880, "name": "Compound_17880", "mw": 680.67 }, { "smiles": "CCOC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)OCC)S(=O)(=O)O)S(=O)(=O)O", "cid": 17881, "name": "Compound_17881", "mw": 636.71 }, { "smiles": "C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]", "cid": 17882, "name": "Compound_17882", "mw": 384.31 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)Cl)N", "cid": 17884, "name": "Compound_17884", "mw": 257.68 }, { "smiles": "COC1=C(C2=C(C(=C1)N)C(=O)C3=CC=CC=C3C2=O)N", "cid": 17885, "name": "Compound_17885", "mw": 268.27 }, { "smiles": "CCN(CCO)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 17886, "name": "Compound_17886", "mw": 314.35 }, { "smiles": "C(CC(=O)Cl)CC(=O)Cl", "cid": 17887, "name": "Compound_17887", "mw": 169.01 }, { "smiles": "CC(=O)CC(C)(C)NC(=O)C=C", "cid": 17888, "name": "Compound_17888", "mw": 169.22 }, { "smiles": "CC(C)(C)C1=CC2=CC=CC=C2C=C1", "cid": 17889, "name": "Compound_17889", "mw": 184.28 }, { "smiles": "CCCC(=O)C1=CC=CC2=CC=CC=C21", "cid": 17890, "name": "Compound_17890", "mw": 198.26 }, { "smiles": "COC(=O)CC1=CC=CC2=CC=CC=C21", "cid": 17891, "name": "Compound_17891", "mw": 200.24 }, { "smiles": "C(C(=O)O)OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", "cid": 17892, "name": "Compound_17892", "mw": 324.37 }, { "smiles": "C1=CC(=CC=C1C(=O)O)N=NC2=C(N=C(N=C2N)N)N", "cid": 17893, "name": "Compound_17893", "mw": 273.26 }, { "smiles": "CC[NH+](CC)C1=NC2=CC=CC=C2C3=CC=CC=C3N1.[Cl-]", "cid": 17895, "name": "Compound_17895", "mw": 301.82 }, { "smiles": "CCN(CC)C1=NC2=CC=CC=C2C3=CC=CC=C3N1", "cid": 17896, "name": "Compound_17896", "mw": 265.36 }, { "smiles": "CC1([C@@H](O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C", "cid": 17897, "name": "Compound_17897", "mw": 286.28 }, { "smiles": "CC1=NC=CN=C1OC", "cid": 17898, "name": "Compound_17898", "mw": 124.14 }, { "smiles": "CCCCCCCCCCCCC(C)CC", "cid": 17899, "name": "Compound_17899", "mw": 226.45 }, { "smiles": "CCCCCCCCCC1CCCCC1", "cid": 17900, "name": "Compound_17900", "mw": 210.4 }, { "smiles": "CCCCCCC(C)C1CCCCC1", "cid": 17901, "name": "Compound_17901", "mw": 196.38 }, { "smiles": "C=CCC(CC=C)O", "cid": 17902, "name": "Compound_17902", "mw": 112.17 }, { "smiles": "CC=CC1=CC(=C(C=C1OC)OC)OC", "cid": 17903, "name": "Compound_17903", "mw": 208.26 }, { "smiles": "CC1CCN(C1=O)C2=CC(=C(C=C2)C)Cl", "cid": 17904, "name": "Compound_17904", "mw": 223.7 }, { "smiles": "CCCCCCCCCCCCCCCCCCS", "cid": 17905, "name": "Compound_17905", "mw": 286.57 }, { "smiles": "C[NH+]1CCC(CC1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", "cid": 17906, "name": "Compound_17906", "mw": 389.92 }, { "smiles": "CN1CCC(CC1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", "cid": 17907, "name": "Compound_17907", "mw": 353.46 }, { "smiles": "CNCCC=C1C2=CC=CC=C2COC3=CC=CC=C31.Cl", "cid": 17908, "name": "Compound_17908", "mw": 301.82 }, { "smiles": "C1=CC(=CC(=C1)Cl)S(=O)(=O)Cl", "cid": 17909, "name": "Compound_17909", "mw": 211.07 }, { "smiles": "C1=CC(=CC=C1C(=CC=O)Cl)[N+](=O)[O-]", "cid": 17910, "name": "Compound_17910", "mw": 211.6 }, { "smiles": "CC(=C)C1=CC=C(C=C1)C(C)(C)N=C=O", "cid": 17911, "name": "Compound_17911", "mw": 201.27 }, { "smiles": "C1CN=C(C2=C(N1)C=CC(=C2)C(F)(F)F)C3=CC=CC=C3", "cid": 17912, "name": "Compound_17912", "mw": 290.29 }, { "smiles": "C1(=C(C(=O)C1=O)O)O", "cid": 17913, "name": "Compound_17913", "mw": 114.06 }, { "smiles": "CC[NH+]1CCC(CC1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC.[Cl-]", "cid": 17914, "name": "Compound_17914", "mw": 417.98 }, { "smiles": "CCN1CCC(CC1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC", "cid": 17915, "name": "Compound_17915", "mw": 381.52 }, { "smiles": "CCN(C)CCO", "cid": 17916, "name": "Compound_17916", "mw": 103.16 }, { "smiles": "CC(CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC)[NH+](C)C.[Cl-]", "cid": 17917, "name": "Compound_17917", "mw": 377.91 }, { "smiles": "CC(CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC)N(C)C", "cid": 17918, "name": "Compound_17918", "mw": 341.45 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCC(C)[NH+](C)C.[Cl-]", "cid": 17919, "name": "Compound_17919", "mw": 391.94 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCC(C)N(C)C", "cid": 17920, "name": "Compound_17920", "mw": 355.48 }, { "smiles": "C1(=O)NC(=O)N(C(=O)N1)Cl", "cid": 17922, "name": "Compound_17922", "mw": 163.52 }, { "smiles": "C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3Cl", "cid": 17925, "name": "Compound_17925", "mw": 305.16 }, { "smiles": "C1CCN(C1)CCCC(=O)C2=CC=C(C=C2)Cl", "cid": 17926, "name": "Compound_17926", "mw": 251.76 }, { "smiles": "CCC1=C(C=C(C=C1)O)O", "cid": 17927, "name": "Compound_17927", "mw": 138.17 }, { "smiles": "C1CC2(CCC(=O)NC2=O)C3=CC=CC=C3C1=O", "cid": 17928, "name": "Compound_17928", "mw": 243.26 }, { "smiles": "CN1CCN=C(C2=C1C=CC(=C2)N)C3=CC=CC=C3", "cid": 17929, "name": "Compound_17929", "mw": 251.33 }, { "smiles": "C[NH+]1CCN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.[Cl-]", "cid": 17930, "name": "Compound_17930", "mw": 307.22 }, { "smiles": "CN1C(=S)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", "cid": 17931, "name": "Compound_17931", "mw": 300.81 }, { "smiles": "CC[NH+]1CCC(CC1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", "cid": 17932, "name": "Compound_17932", "mw": 403.95 }, { "smiles": "CCN1CCC(CC1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", "cid": 17933, "name": "Compound_17933", "mw": 367.49 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CC[NH+](CC3)C.[Cl-]", "cid": 17934, "name": "Compound_17934", "mw": 403.95 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CCN(CC3)C", "cid": 17935, "name": "Compound_17935", "mw": 367.49 }, { "smiles": "C1=CC=C(C=C1)COC(=O)NCC(=O)OCC#N", "cid": 17936, "name": "Compound_17936", "mw": 248.24 }, { "smiles": "C1=CC(=CC=C1C=C(C#N)C2=CC=C(C=C2)[N+](=O)[O-])Cl", "cid": 17937, "name": "Compound_17937", "mw": 284.7 }, { "smiles": "CCCCC(CC1=CC=CC=C1)(C2=CC=C(C=C2)Cl)C(=O)OCC", "cid": 17938, "name": "Compound_17938", "mw": 344.88 }, { "smiles": "CC[NH+](CC)C(C)COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 17939, "name": "Compound_17939", "mw": 361.91 }, { "smiles": "CCN(CC)C(C)COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 17940, "name": "Compound_17940", "mw": 325.45 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)Cl)Cl", "cid": 17941, "name": "Compound_17941", "mw": 265.14 }, { "smiles": "CCCCCC(=O)C=C(C)C", "cid": 17942, "name": "Compound_17942", "mw": 154.25 }, { "smiles": "C1=CC(=CC(=C1)Br)S(=O)(=O)Cl", "cid": 17943, "name": "Compound_17943", "mw": 255.52 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C(=O)Cl", "cid": 17944, "name": "Compound_17944", "mw": 209.46 }, { "smiles": "C1=CC(=C(C=C1Cl)C(=O)Cl)Cl", "cid": 17945, "name": "Compound_17945", "mw": 209.46 }, { "smiles": "COC(=O)C1=CC(=CC=C1)Cl", "cid": 17946, "name": "Compound_17946", "mw": 170.59 }, { "smiles": "COC(=O)C1=C(C=CC(=C1)Cl)Cl", "cid": 17947, "name": "Compound_17947", "mw": 205.04 }, { "smiles": "C1=CC2=C(C=C1O)C(=CN2)CC[NH3+].OS(=O)(=O)[O-]", "cid": 17948, "name": "Compound_17948", "mw": 274.3 }, { "smiles": "C[NH2+]CCOC1=CC=CC2=C1OCCO2.[Cl-]", "cid": 17949, "name": "Compound_17949", "mw": 245.71 }, { "smiles": "CNCCOC1=CC=CC2=C1OCCO2", "cid": 17950, "name": "Compound_17950", "mw": 209.24 }, { "smiles": "CC[NH2+]CCOC1=CC=CC2=C1OCCO2.[Cl-]", "cid": 17951, "name": "Compound_17951", "mw": 259.73 }, { "smiles": "CCNCCOC1=CC=CC2=C1OCCO2", "cid": 17952, "name": "Compound_17952", "mw": 223.27 }, { "smiles": "C1COC2=C(O1)C=CC=C2OCC[NH2+]CC3=CC=CC=C3.[Cl-]", "cid": 17953, "name": "Compound_17953", "mw": 321.8 }, { "smiles": "C1COC2=C(O1)C=CC=C2OCCNCC3=CC=CC=C3", "cid": 17954, "name": "Compound_17954", "mw": 285.34 }, { "smiles": "C[NH+](C)CCOC1=CC=CC2=C1OCCO2.[Cl-]", "cid": 17955, "name": "Compound_17955", "mw": 259.73 }, { "smiles": "CN(C)CCOC1=CC=CC2=C1OCCO2", "cid": 17956, "name": "Compound_17956", "mw": 223.27 }, { "smiles": "C1CCC[NH+](CC1)CCOC2=CC=CC3=C2OCCO3.[Cl-]", "cid": 17957, "name": "Compound_17957", "mw": 313.83 }, { "smiles": "C1CCCN(CC1)CCOC2=CC=CC3=C2OCCO3", "cid": 17958, "name": "Compound_17958", "mw": 277.36 }, { "smiles": "C[NH2+]CCOC1=CC2=C(C=C1)OCCO2.[Cl-]", "cid": 17959, "name": "Compound_17959", "mw": 245.71 }, { "smiles": "CNCCOC1=CC2=C(C=C1)OCCO2", "cid": 17960, "name": "Compound_17960", "mw": 209.24 }, { "smiles": "C[N+](C)(C)CCOC1=CC=CC2=C1OCCO2.[I-]", "cid": 17961, "name": "Compound_17961", "mw": 365.21 }, { "smiles": "C[N+]1(CCCCCC1)CCOC2=CC=CC3=C2OCCO3.[I-]", "cid": 17963, "name": "Compound_17963", "mw": 419.3 }, { "smiles": "CC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F.Cl.Cl", "cid": 17965, "name": "Compound_17965", "mw": 552.49 }, { "smiles": "CC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F", "cid": 17966, "name": "Compound_17966", "mw": 479.57 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 17967, "name": "Compound_17967", "mw": 349.22 }, { "smiles": "C1=CC(=CC(=C1)Cl)N=C=O", "cid": 17968, "name": "Compound_17968", "mw": 153.57 }, { "smiles": "CCCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCC[NH+](C3)C.[Cl-]", "cid": 17969, "name": "Compound_17969", "mw": 417.98 }, { "smiles": "CCCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCCN(C3)C", "cid": 17970, "name": "Compound_17970", "mw": 381.52 }, { "smiles": "CC[NH+]1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", "cid": 17971, "name": "Compound_17971", "mw": 389.92 }, { "smiles": "CCN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", "cid": 17972, "name": "Compound_17972", "mw": 353.46 }, { "smiles": "C[NH+]1CCC(CC1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", "cid": 17973, "name": "Compound_17973", "mw": 375.9 }, { "smiles": "CN1CCC(CC1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", "cid": 17974, "name": "Compound_17974", "mw": 339.44 }, { "smiles": "CC[NH+]1CCC(CC1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC.[Cl-]", "cid": 17975, "name": "Compound_17975", "mw": 403.95 }, { "smiles": "CCN1CCC(CC1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC", "cid": 17976, "name": "Compound_17976", "mw": 367.49 }, { "smiles": "C[NH+]1CCCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", "cid": 17977, "name": "Compound_17977", "mw": 389.92 }, { "smiles": "CN1CCCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", "cid": 17978, "name": "Compound_17978", "mw": 353.46 }, { "smiles": "CC[NH+]1CCCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC.[Cl-]", "cid": 17979, "name": "Compound_17979", "mw": 417.98 }, { "smiles": "CCN1CCCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC", "cid": 17980, "name": "Compound_17980", "mw": 381.52 }, { "smiles": "C[NH+]1CCCC(C1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", "cid": 17981, "name": "Compound_17981", "mw": 389.92 }, { "smiles": "CN1CCCC(C1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", "cid": 17982, "name": "Compound_17982", "mw": 353.46 }, { "smiles": "CCCC[NH+](CCCC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", "cid": 17983, "name": "Compound_17983", "mw": 434.02 }, { "smiles": "CCCCN(CCCC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", "cid": 17984, "name": "Compound_17984", "mw": 397.56 }, { "smiles": "CC[NH+](C)CCCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", "cid": 17985, "name": "Compound_17985", "mw": 377.91 }, { "smiles": "CCN(C)CCCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", "cid": 17986, "name": "Compound_17986", "mw": 341.45 }, { "smiles": "CNC1=NC(=NC(=N1)Cl)NC", "cid": 17987, "name": "Compound_17987", "mw": 173.61 }, { "smiles": "CCCC[NH+](C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC.[Cl-]", "cid": 17988, "name": "Compound_17988", "mw": 405.97 }, { "smiles": "CCCCN(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC", "cid": 17989, "name": "Compound_17989", "mw": 369.51 }, { "smiles": "CCC[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC.[Cl-]", "cid": 17990, "name": "Compound_17990", "mw": 405.97 }, { "smiles": "CCCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC", "cid": 17991, "name": "Compound_17991", "mw": 369.51 }, { "smiles": "CC[NH+](CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC)C(C)C.[Cl-]", "cid": 17992, "name": "Compound_17992", "mw": 391.94 }, { "smiles": "CCN(CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC)C(C)C", "cid": 17993, "name": "Compound_17993", "mw": 355.48 }, { "smiles": "CC[NH+](CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC)C(C)C.[Cl-]", "cid": 17994, "name": "Compound_17994", "mw": 405.97 }, { "smiles": "CCN(CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC)C(C)C", "cid": 17995, "name": "Compound_17995", "mw": 369.51 }, { "smiles": "CCCC[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", "cid": 17996, "name": "Compound_17996", "mw": 405.97 }, { "smiles": "CCCCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", "cid": 17997, "name": "Compound_17997", "mw": 369.51 }, { "smiles": "CC[NH+](CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC)CC(C)C.[Cl-]", "cid": 17998, "name": "Compound_17998", "mw": 405.97 }, { "smiles": "CCN(CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC)CC(C)C", "cid": 17999, "name": "Compound_17999", "mw": 369.51 }, { "smiles": "CCC(C)[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", "cid": 18000, "name": "Compound_18000", "mw": 405.97 }, { "smiles": "CCC(C)N(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", "cid": 18001, "name": "Compound_18001", "mw": 369.51 }, { "smiles": "CCC(C)[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC.[Cl-]", "cid": 18002, "name": "Compound_18002", "mw": 419.99 }, { "smiles": "CCC(C)N(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC", "cid": 18003, "name": "Compound_18003", "mw": 383.53 }, { "smiles": "CCCCC[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", "cid": 18004, "name": "Compound_18004", "mw": 419.99 }, { "smiles": "CCCCCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", "cid": 18005, "name": "Compound_18005", "mw": 383.53 }, { "smiles": "CCCCC[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC.[Cl-]", "cid": 18006, "name": "Compound_18006", "mw": 434.02 }, { "smiles": "CCCCCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC", "cid": 18007, "name": "Compound_18007", "mw": 397.56 }, { "smiles": "C[N+](C)(C)CCN(C1=CC=CC=C1)C2=CC=CC=C2.[Br-]", "cid": 18008, "name": "Compound_18008", "mw": 335.29 }, { "smiles": "CN(C)CC1CCCCCC1(C2=CC(=CC=C2)OC)O", "cid": 18010, "name": "Compound_18010", "mw": 277.41 }, { "smiles": "CCCCCCCCOC(=O)C=CC(=O)OCCCCCCCC", "cid": 18011, "name": "Compound_18011", "mw": 340.5 }, { "smiles": "CC[Si](CC)(CC)CCO", "cid": 18012, "name": "Compound_18012", "mw": 160.33 }, { "smiles": "C[Si](C)(C)CCO", "cid": 18013, "name": "Compound_18013", "mw": 118.25 }, { "smiles": "CCC(C)C1=CC(=C(C=C1)Cl)OC(=O)NC", "cid": 18014, "name": "Compound_18014", "mw": 241.72 }, { "smiles": "CCCCCCCCCCCCCCCCS", "cid": 18015, "name": "Compound_18015", "mw": 258.51 }, { "smiles": "CCCCOC(=O)CCCCCCCC(=O)OCCCC", "cid": 18016, "name": "Compound_18016", "mw": 300.44 }, { "smiles": "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCS(=O)(=O)O", "cid": 18018, "name": "Compound_18018", "mw": 402.55 }, { "smiles": "CS(=O)(=O)OCC#CCOS(=O)(=O)C", "cid": 18019, "name": "Compound_18019", "mw": 242.27 }, { "smiles": "CC1=CC2C(CCC3(C2CC(=C)C3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C", "cid": 18020, "name": "Compound_18020", "mw": 396.53 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C#N", "cid": 18021, "name": "Compound_18021", "mw": 179.22 }, { "smiles": "C(C(=O)O)O[NH3+].C(C(=O)O)ON.[Cl-]", "cid": 18022, "name": "Compound_18022", "mw": 218.59 }, { "smiles": "CC1C2CCCCC2OP(=S)(O1)Cl", "cid": 18023, "name": "Compound_18023", "mw": 240.69 }, { "smiles": "CCCCCCC(=O)OCC[N+](C)(C)C.[I-]", "cid": 18024, "name": "Compound_18024", "mw": 343.25 }, { "smiles": "CC(C(C1=C(C=CC(=C1)OC)OC)O)NC(C)(C)C", "cid": 18026, "name": "Compound_18026", "mw": 267.37 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)C", "cid": 18027, "name": "Compound_18027", "mw": 254.46 }, { "smiles": "CCN(CC)CCCNCC1=CC(=C2C=CC=NC2=C1O)Cl.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O", "cid": 18028, "name": "Compound_18028", "mw": 710.23 }, { "smiles": "CCN(CC)CCCNCC1=CC(=C2C=CC=NC2=C1O)Cl", "cid": 18029, "name": "Compound_18029", "mw": 321.85 }, { "smiles": "CC(C)NNC(=O)C1=CC=C(C=C1)F", "cid": 18030, "name": "Compound_18030", "mw": 196.22 }, { "smiles": "C1=CC=C(C(=C1)NC2=NC(=NC(=N2)F)F)Cl", "cid": 18031, "name": "Compound_18031", "mw": 242.62 }, { "smiles": "C1C2=C(C=CC(=C2)NC(=O)C(F)(F)F)C3=C1C=C(C=C3)[N+](=O)[O-]", "cid": 18032, "name": "Compound_18032", "mw": 322.24 }, { "smiles": "B(OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C)(OC(C)C)OC(C)C", "cid": 18033, "name": "Compound_18033", "mw": 348.34 }, { "smiles": "CCOC1=CC(=CC(=C1O)C=O)C=O", "cid": 18034, "name": "Compound_18034", "mw": 194.19 }, { "smiles": "COC1=CC(=CC(=C1O)C=O)C=O", "cid": 18035, "name": "Compound_18035", "mw": 180.16 }, { "smiles": "CC[N+](CC)(CC)CCN(C1CCCCC1)C2=CC=CC=C2.[Br-]", "cid": 18036, "name": "Compound_18036", "mw": 383.42 }, { "smiles": "C[N+](C)(C)CCN(C1CCCCC1)C2=CC=CC=C2.[Br-]", "cid": 18038, "name": "Compound_18038", "mw": 341.34 }, { "smiles": "CC(C)[N+](C)(CCN(C1=CC=CC=C1)C2=CC=CC=C2)C(C)C.[Br-]", "cid": 18040, "name": "Compound_18040", "mw": 391.4 }, { "smiles": "CC[N+](CC)(CC)CCN(C1=CC=CC=C1)C2=CC=CC=C2.[Br-]", "cid": 18042, "name": "Compound_18042", "mw": 377.37 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC=CC", "cid": 18045, "name": "Compound_18045", "mw": 210.23 }, { "smiles": "C1CCC2=C(C1)N=C(S2)N", "cid": 18046, "name": "Compound_18046", "mw": 154.24 }, { "smiles": "CC1=CC(=CC=C1)OCC(CNC(C)C)O", "cid": 18047, "name": "Compound_18047", "mw": 223.32 }, { "smiles": "CC(C)C1=CC(=C(C=C1)O)C(C)C", "cid": 18048, "name": "Compound_18048", "mw": 178.27 }, { "smiles": "CC(CCC(C)O)O", "cid": 18049, "name": "Compound_18049", "mw": 118.18 }, { "smiles": "COC(=O)CCS", "cid": 18050, "name": "Compound_18050", "mw": 120.17 }, { "smiles": "CC(=O)[O-].C1=CC=C2C(=C1)C(=CN2)CC[NH3+]", "cid": 18051, "name": "Compound_18051", "mw": 220.27 }, { "smiles": "C=CCOC(=O)Cl", "cid": 18052, "name": "Compound_18052", "mw": 120.53 }, { "smiles": "CC(CCO)CO", "cid": 18053, "name": "Compound_18053", "mw": 104.15 }, { "smiles": "CCC(C1=CC=CC=C1)N", "cid": 18054, "name": "Compound_18054", "mw": 135.21 }, { "smiles": "CCN(CC)C(=O)SCC", "cid": 18055, "name": "Compound_18055", "mw": 161.27 }, { "smiles": "CCSC(=O)Cl", "cid": 18056, "name": "Compound_18056", "mw": 124.59 }, { "smiles": "C1=CC2=C(C=NN2)C(=C1)[N+](=O)[O-]", "cid": 18057, "name": "Compound_18057", "mw": 163.14 }, { "smiles": "CC1(C(NC(=O)NC1=O)O)O", "cid": 18058, "name": "Compound_18058", "mw": 160.13 }, { "smiles": "CC1=CC(=C(C=C1N=NC2=CC=C(C=C2)N)OC)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)O", "cid": 18060, "name": "Compound_18060", "mw": 506.54 }, { "smiles": "CCNCC(C1=CC(=C(C=C1)O)O)O", "cid": 18061, "name": "Compound_18061", "mw": 197.23 }, { "smiles": "CC(C)(C1=CC=C(C=C1)C(C)(C)O)O", "cid": 18062, "name": "Compound_18062", "mw": 194.27 }, { "smiles": "CC(C)[Sn](C(C)C)(C(C)C)C(C)C", "cid": 18063, "name": "Compound_18063", "mw": 291.07 }, { "smiles": "CSS(=O)(=O)C", "cid": 18064, "name": "Compound_18064", "mw": 126.2 }, { "smiles": "COP(=S)(OC)SC", "cid": 18065, "name": "Compound_18065", "mw": 172.21 }, { "smiles": "C1CC(C2=CC=CC=C2C1)N", "cid": 18066, "name": "Compound_18066", "mw": 147.22 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)CC", "cid": 18067, "name": "Compound_18067", "mw": 296.54 }, { "smiles": "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O", "cid": 18068, "name": "Compound_18068", "mw": 566.3 }, { "smiles": "C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)Cl)N)Cl", "cid": 18069, "name": "Compound_18069", "mw": 266.13 }, { "smiles": "C1=CC2=C(C=C1Cl)N=C(C(=N2)Cl)Cl", "cid": 18070, "name": "Compound_18070", "mw": 233.49 }, { "smiles": "C1=CC(=C(C(=O)C=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])I", "cid": 18074, "name": "Compound_18074", "mw": 397.12 }, { "smiles": "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3N2)O", "cid": 18075, "name": "Compound_18075", "mw": 210.24 }, { "smiles": "CCCCC(=O)OCC[N+](C)(C)C.[I-]", "cid": 18076, "name": "Compound_18076", "mw": 315.19 }, { "smiles": "C[NH+](C)CCC1=C[NH2+]C2=C1C=C(C=C2)O.C(=O)(C(=O)[O-])[O-]", "cid": 18078, "name": "Compound_18078", "mw": 294.31 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)CC(C)C", "cid": 18079, "name": "Compound_18079", "mw": 240.3 }, { "smiles": "C1=CC(=CC=C1CC(C#N)C#N)Cl", "cid": 18082, "name": "Compound_18082", "mw": 190.63 }, { "smiles": "C1COCCN1CCC(CCN2CCOCC2)(C3=CC=CC=C3)C(=O)N", "cid": 18083, "name": "Compound_18083", "mw": 361.49 }, { "smiles": "COC(=O)CCCCC(=O)OC=C", "cid": 18084, "name": "Compound_18084", "mw": 186.21 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(Cl)(Cl)Cl", "cid": 18085, "name": "Compound_18085", "mw": 285.6 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)OCC(=O)OCC=CCCl", "cid": 18086, "name": "Compound_18086", "mw": 309.58 }, { "smiles": "CC1=C(C(=O)C(=C(N1)C)Cl)Cl", "cid": 18087, "name": "Compound_18087", "mw": 192.04 }, { "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)Cl)OC3=CC=CC=C3", "cid": 18088, "name": "Compound_18088", "mw": 299.72 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C=C(C#N)C#N", "cid": 18089, "name": "Compound_18089", "mw": 223.06 }, { "smiles": "COC1=CC(=C(C=C1)C=C(C#N)C#N)OC", "cid": 18090, "name": "Compound_18090", "mw": 214.22 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)C=C(C#N)C#N", "cid": 18091, "name": "Compound_18091", "mw": 198.18 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C=C(C#N)C#N", "cid": 18092, "name": "Compound_18092", "mw": 204.23 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)C=C(C#N)C#N", "cid": 18093, "name": "Compound_18093", "mw": 204.23 }, { "smiles": "CC([N+](=O)[O-])([N+](=O)[O-])Cl", "cid": 18094, "name": "Compound_18094", "mw": 154.51 }, { "smiles": "C([N+](=O)[O-])([N+](=O)[O-])(Br)Br", "cid": 18095, "name": "Compound_18095", "mw": 263.83 }, { "smiles": "CC(C)OS(=O)(=O)OC(C)C", "cid": 18096, "name": "Compound_18096", "mw": 182.24 }, { "smiles": "C1=CC=C(C(=C1)N2C(=O)C=CC2=O)[N+](=O)[O-]", "cid": 18097, "name": "Compound_18097", "mw": 218.17 }, { "smiles": "C=CCN1C(=O)C=CC1=O", "cid": 18098, "name": "Compound_18098", "mw": 137.14 }, { "smiles": "COC1=C(C(=CC(=C1)C=O)Br)O", "cid": 18099, "name": "Compound_18099", "mw": 231.04 }, { "smiles": "C1=C(C=C(C(=C1Br)O)Br)C=O", "cid": 18100, "name": "Compound_18100", "mw": 279.92 }, { "smiles": "C1=CC(=CC(=C1)Cl)C2=CC=C(C=C2)Cl", "cid": 18101, "name": "Compound_18101", "mw": 223.1 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2)Cl)Cl", "cid": 18102, "name": "Compound_18102", "mw": 223.1 }, { "smiles": "CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O", "cid": 18103, "name": "Compound_18103", "mw": 657.74 }, { "smiles": "CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO", "cid": 18104, "name": "Compound_18104", "mw": 425.6 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)OCC(=O)O", "cid": 18105, "name": "Compound_18105", "mw": 221.04 }, { "smiles": "CC(CCN(C)C)(C1=CC=CC=C1)C(=O)N", "cid": 18106, "name": "Compound_18106", "mw": 220.32 }, { "smiles": "CCC(CCN(C)C)(C1=CC=CC=C1)C(=O)N", "cid": 18107, "name": "Compound_18107", "mw": 234.34 }, { "smiles": "CC(C)C(CCN(C)C)(C1=CC=CC=C1)C(=O)N", "cid": 18108, "name": "Compound_18108", "mw": 248.37 }, { "smiles": "CC(CCN1CCCCC1)(C2=CC=CC=C2)C(=O)N", "cid": 18109, "name": "Compound_18109", "mw": 260.38 }, { "smiles": "CCC(CCN1CCCCC1)(C2=CC=CC=C2)C(=O)N", "cid": 18110, "name": "Compound_18110", "mw": 274.41 }, { "smiles": "CC(C)C(CCN1CCCCC1)(C2=CC=CC=C2)C(=O)N", "cid": 18111, "name": "Compound_18111", "mw": 288.44 }, { "smiles": "C1CCN(CC1)CCC(CCN2CCCCC2)(C3=CC=CC=C3)C(=O)N", "cid": 18112, "name": "Compound_18112", "mw": 357.54 }, { "smiles": "CC(CCN1CCOCC1)(C2=CC=CC=C2)C(=O)N", "cid": 18113, "name": "Compound_18113", "mw": 262.35 }, { "smiles": "CCC(CCN1CCOCC1)(C2=CC=CC=C2)C(=O)N", "cid": 18114, "name": "Compound_18114", "mw": 276.38 }, { "smiles": "CC(CC1=CC=CC=C1)[NH2+]CC2=CC=CO2.CC(=O)[O-]", "cid": 18115, "name": "Compound_18115", "mw": 275.35 }, { "smiles": "CC(CC1=CC=CC=C1)NCC2=CC=CO2", "cid": 18116, "name": "Compound_18116", "mw": 215.3 }, { "smiles": "CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].[NH4+]", "cid": 18117, "name": "Compound_18117", "mw": 215.16 }, { "smiles": "C1CCN(CC1)C2=CCCCC2", "cid": 18118, "name": "Compound_18118", "mw": 165.28 }, { "smiles": "C1CCN(CC1)CCC(CCN2CCCCC2)(C#N)C3=CC=CC4=CC=CC=C43", "cid": 18119, "name": "Compound_18119", "mw": 389.59 }, { "smiles": "CC(CCN1CCOCC1)(C#N)C2=CC=CC3=CC=CC=C32", "cid": 18120, "name": "Compound_18120", "mw": 294.4 }, { "smiles": "C1=CC=C(C=C1)CC2=CC=C(C=C2)C(=O)C(O)S(=O)(=O)O", "cid": 18122, "name": "Compound_18122", "mw": 306.34 }, { "smiles": "C1=CC=C(C=C1)CCC2=CC=C(C=C2)C(=O)C(O)S(=O)(=O)O", "cid": 18124, "name": "Compound_18124", "mw": 320.37 }, { "smiles": "C(=CCl)C=CCl", "cid": 18125, "name": "Compound_18125", "mw": 122.98 }, { "smiles": "CCCCCCC1CO1", "cid": 18126, "name": "Compound_18126", "mw": 128.22 }, { "smiles": "CCOP(=S)(CC)SC1=CC=C(C=C1)Cl", "cid": 18127, "name": "Compound_18127", "mw": 280.78 }, { "smiles": "C1=CC(=CC(=C1)Br)NC(=O)N", "cid": 18129, "name": "Compound_18129", "mw": 215.05 }, { "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Br)C(Cl)(Cl)Cl)Br", "cid": 18130, "name": "Compound_18130", "mw": 443.39 }, { "smiles": "CC[N+](C)(CC)CCOC1=CC=CC2=C1OCCO2.[I-]", "cid": 18131, "name": "Compound_18131", "mw": 393.26 }, { "smiles": "CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "cid": 18134, "name": "Compound_18134", "mw": 585.23 }, { "smiles": "CC(=O)OCC(=O)[C@]1(C(CC2C1(CC(C3C2C[C@@H](C4C3(CCC(=O)C4)C)F)O)C)OC(=O)C)O", "cid": 18135, "name": "Compound_18135", "mw": 482.55 }, { "smiles": "CC(=O)OCC(=O)C12C(CC3C1(CCC4C3CC(C5=CC(=O)CCC45C)F)C)OC(O2)(C)C", "cid": 18136, "name": "Compound_18136", "mw": 462.56 }, { "smiles": "CO[Si](C1=CC=CC=C1)(OC)OC", "cid": 18137, "name": "Compound_18137", "mw": 198.29 }, { "smiles": "C1=CC=C2C(=C1)C=C3C4=CC=CC=C4C5=CC6=CC=CC=C6C2=C35", "cid": 18138, "name": "Compound_18138", "mw": 302.38 }, { "smiles": "C=CCOC(=O)CCCCC(=O)OCC=C", "cid": 18139, "name": "Compound_18139", "mw": 226.27 }, { "smiles": "CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl", "cid": 18140, "name": "Compound_18140", "mw": 440.41 }, { "smiles": "CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@H]3CCC(=C4)OC5CCCC5)C)C#C", "cid": 18142, "name": "Compound_18142", "mw": 408.58 }, { "smiles": "C1C(C(CS1(=O)=O)Cl)Cl", "cid": 18143, "name": "Compound_18143", "mw": 189.06 }, { "smiles": "COCN1C(C(N(C1=O)COC)O)O", "cid": 18144, "name": "Compound_18144", "mw": 206.2 }, { "smiles": "CCCCCCC(C)S", "cid": 18145, "name": "Compound_18145", "mw": 146.3 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC", "cid": 18146, "name": "Compound_18146", "mw": 948.6 }, { "smiles": "CC(C(C1=CC(=CC=C1)O)O)NC", "cid": 18147, "name": "Compound_18147", "mw": 181.23 }, { "smiles": "CCCC[N+](CCCC)(CCCC)CCCC.C1=CC(=CC=C1[N+](=O)[O-])[O-]", "cid": 18148, "name": "Compound_18148", "mw": 380.57 }, { "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[La+3]", "cid": 18149, "name": "Compound_18149", "mw": 328.0 }, { "smiles": "C1CC(OC1)CCl", "cid": 18150, "name": "Compound_18150", "mw": 120.58 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)NC(C)C)OC", "cid": 18152, "name": "Compound_18152", "mw": 239.32 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)NC)Cl", "cid": 18153, "name": "Compound_18153", "mw": 201.66 }, { "smiles": "COC1=C(C=CC(=C1CC(=O)O)Cl)Cl", "cid": 18154, "name": "Compound_18154", "mw": 235.07 }, { "smiles": "CN1C(=O)C(=C(C1=O)Br)Br", "cid": 18155, "name": "Compound_18155", "mw": 268.89 }, { "smiles": "C1=CC(=CC(=C1)N2C(=O)C=CC2=O)N3C(=O)C=CC3=O", "cid": 18156, "name": "Compound_18156", "mw": 268.23 }, { "smiles": "CCCCCCCCCCCCNCCCCCCCCCCCC", "cid": 18157, "name": "Compound_18157", "mw": 353.68 }, { "smiles": "CC1=CC=[NH+]C2=CC=CC=C12.[Cl-]", "cid": 18158, "name": "Compound_18158", "mw": 179.65 }, { "smiles": "CCCCCCCCCCCC(=O)N(C)C", "cid": 18159, "name": "Compound_18159", "mw": 227.39 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)OC", "cid": 18160, "name": "Compound_18160", "mw": 255.32 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2OC", "cid": 18161, "name": "Compound_18161", "mw": 255.32 }, { "smiles": "CC[N+](C)(CC)CC#N.[I-]", "cid": 18162, "name": "Compound_18162", "mw": 254.12 }, { "smiles": "C1CCN(CC1)CC#N", "cid": 18164, "name": "Compound_18164", "mw": 124.19 }, { "smiles": "CCNC1=CC=C(C=C1)NCC", "cid": 18165, "name": "Compound_18165", "mw": 164.25 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2[N+](=O)[O-]", "cid": 18166, "name": "Compound_18166", "mw": 270.29 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2Cl", "cid": 18167, "name": "Compound_18167", "mw": 259.74 }, { "smiles": "CC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C", "cid": 18168, "name": "Compound_18168", "mw": 239.32 }, { "smiles": "C1=CC(=C(C=C1C=O)[N+](=O)[O-])O", "cid": 18169, "name": "Compound_18169", "mw": 167.12 }, { "smiles": "C1=CC=C(C=C1)CSC#N", "cid": 18170, "name": "Compound_18170", "mw": 149.22 }, { "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[NH4+].[NH4+]", "cid": 18171, "name": "Compound_18171", "mw": 226.19 }, { "smiles": "CCCCCC1C(O1)CC2C(O2)CCCCCCCC(=O)O", "cid": 18172, "name": "Compound_18172", "mw": 312.45 }, { "smiles": "CN1C2=CC=CC=C2N=C1C=NO", "cid": 18173, "name": "Compound_18173", "mw": 175.19 }, { "smiles": "C(#N)[S-].C(#N)[S-].[Co+2]", "cid": 18174, "name": "Compound_18174", "mw": 175.1 }, { "smiles": "CC(CCl)Br", "cid": 18175, "name": "Compound_18175", "mw": 157.44 }, { "smiles": "CC(CBr)Cl", "cid": 18176, "name": "Compound_18176", "mw": 157.44 }, { "smiles": "C(#N)C(Cl)Cl", "cid": 18177, "name": "Compound_18177", "mw": 109.94 }, { "smiles": "C1CC(C2=CC=CC=C2C1)C3=CC=CC=C3", "cid": 18178, "name": "Compound_18178", "mw": 208.3 }, { "smiles": "C1=CC=C(C=C1)SC2=NC(=NC(=N2)Cl)Cl", "cid": 18179, "name": "Compound_18179", "mw": 258.13 }, { "smiles": "CCCC(=[NH2+])N.[Cl-]", "cid": 18181, "name": "Compound_18181", "mw": 122.6 }, { "smiles": "CCCC(=N)N", "cid": 18182, "name": "Compound_18182", "mw": 86.14 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)Cl", "cid": 18183, "name": "Compound_18183", "mw": 330.88 }, { "smiles": "C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F", "cid": 18184, "name": "Compound_18184", "mw": 538.07 }, { "smiles": "C1CCC2(CCCCC2C1)C(=O)O", "cid": 18185, "name": "Compound_18185", "mw": 182.26 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 18186, "name": "Compound_18186", "mw": 298.35 }, { "smiles": "CC1=C(C=C(C=C1)N=NC2=CC=C(C=C2)N(C)C)C", "cid": 18187, "name": "Compound_18187", "mw": 253.35 }, { "smiles": "CC(=O)NCCCC(=O)O", "cid": 18189, "name": "Compound_18189", "mw": 145.16 }, { "smiles": "CCCCCCCCCCCCCOS(=O)(=O)O", "cid": 18191, "name": "Compound_18191", "mw": 280.43 }, { "smiles": "CCCCCCCCCCCC[N+]1=CC=CC=C1.[I-]", "cid": 18192, "name": "Compound_18192", "mw": 375.34 }, { "smiles": "CO[Si](C)(C1=CC=CC=C1)OC", "cid": 18193, "name": "Compound_18193", "mw": 182.29 }, { "smiles": "C1=CC2=CC(=CC3=C2C(=C1)C(=O)OC3=O)[N+](=O)[O-]", "cid": 18194, "name": "Compound_18194", "mw": 243.17 }, { "smiles": "CCNC1=NC(=NC(=N1)Cl)NCCSC(Cl)(Cl)Cl", "cid": 18195, "name": "Compound_18195", "mw": 351.09 }, { "smiles": "CN(C)CCN(C)CCN(C)C", "cid": 18196, "name": "Compound_18196", "mw": 173.3 }, { "smiles": "CC1=CC2=CC(=CC(=C2C=C1)C)C", "cid": 18197, "name": "Compound_18197", "mw": 170.25 }, { "smiles": "CC(C#CC(C)O)O", "cid": 18198, "name": "Compound_18198", "mw": 114.14 }, { "smiles": "CC(C)OO", "cid": 18200, "name": "Compound_18200", "mw": 76.09 }, { "smiles": "C[Hg].C[Hg+].[SH-]", "cid": 18201, "name": "Compound_18201", "mw": 464.32 }, { "smiles": "CCCCCCCC[SnH2]CCCCCCCC", "cid": 18203, "name": "Compound_18203", "mw": 347.18 }, { "smiles": "CN(C)CCOCCN(C)C", "cid": 18204, "name": "Compound_18204", "mw": 160.26 }, { "smiles": "C[N+](C)(C)CC1CO1.[Cl-]", "cid": 18205, "name": "Compound_18205", "mw": 151.64 }, { "smiles": "C1=C(NC=N1)[N+](=O)[O-]", "cid": 18208, "name": "Compound_18208", "mw": 113.08 }, { "smiles": "CN1C=C(N=C1)[N+](=O)[O-]", "cid": 18209, "name": "Compound_18209", "mw": 127.1 }, { "smiles": "CN1C=NC=C1[N+](=O)[O-]", "cid": 18210, "name": "Compound_18210", "mw": 127.1 }, { "smiles": "C1=C(SC(=N1)Br)[N+](=O)[O-]", "cid": 18211, "name": "Compound_18211", "mw": 209.02 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)NC)OC", "cid": 18212, "name": "Compound_18212", "mw": 197.24 }, { "smiles": "COC=CC=C", "cid": 18213, "name": "Compound_18213", "mw": 84.12 }, { "smiles": "CCO[Si](C)(CCCCN)OCC", "cid": 18214, "name": "Compound_18214", "mw": 205.37 }, { "smiles": "C1CN=C(N1)CC2=CC=CC=C2C(F)(F)F", "cid": 18215, "name": "Compound_18215", "mw": 228.22 }, { "smiles": "CC1=CC=CC=C1CC2=NCCN2", "cid": 18216, "name": "Compound_18216", "mw": 174.25 }, { "smiles": "C1CN=C(N1)CC2=CC(=CC=C2)C(F)(F)F", "cid": 18217, "name": "Compound_18217", "mw": 228.22 }, { "smiles": "C1CN=C(N1)CC2=CC=C(C=C2)C(F)(F)F", "cid": 18218, "name": "Compound_18218", "mw": 228.22 }, { "smiles": "CC1=CC=C(C=C1)CC2=NCCN2", "cid": 18219, "name": "Compound_18219", "mw": 174.25 }, { "smiles": "CC(C)NNC(=O)C1=CN=CC=C1", "cid": 18220, "name": "Compound_18220", "mw": 179.22 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)CCC2=CC=CC=C2.[Br-]", "cid": 18221, "name": "Compound_18221", "mw": 391.35 }, { "smiles": "C(=O)C(Br)Br", "cid": 18223, "name": "Compound_18223", "mw": 201.84 }, { "smiles": "CCN(CC)CCOC1CCC2=CCC3C4CCC(=O)C4(CCC3C2(C1)C)C.Cl", "cid": 18224, "name": "Compound_18224", "mw": 424.07 }, { "smiles": "CCN(CC)CCOC1CCC2=CCC3C4CCC(=O)C4(CCC3C2(C1)C)C", "cid": 18225, "name": "Compound_18225", "mw": 387.61 }, { "smiles": "C1CC(=O)N(C2=CC=CC=C21)CC[NH+]3CCOCC3.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 18226, "name": "Compound_18226", "mw": 489.44 }, { "smiles": "C1CC(=O)N(C2=CC=CC=C21)CCN3CCOCC3", "cid": 18227, "name": "Compound_18227", "mw": 260.34 }, { "smiles": "C[NH+](C)CCN1C(=O)CCC2=CC=CC=C21.[Cl-]", "cid": 18228, "name": "Compound_18228", "mw": 254.76 }, { "smiles": "CN(C)CCN1C(=O)CCC2=CC=CC=C21", "cid": 18229, "name": "Compound_18229", "mw": 218.3 }, { "smiles": "CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C", "cid": 18230, "name": "Compound_18230", "mw": 203.24 }, { "smiles": "C1CCN(CC1)CCO", "cid": 18232, "name": "Compound_18232", "mw": 129.2 }, { "smiles": "C1COC(=O)CO1", "cid": 18233, "name": "Compound_18233", "mw": 102.09 }, { "smiles": "C1=CC=C(C=C1)C(C#N)C#N", "cid": 18234, "name": "Compound_18234", "mw": 142.16 }, { "smiles": "C[NH+]1CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", "cid": 18235, "name": "Compound_18235", "mw": 361.87 }, { "smiles": "CN1CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", "cid": 18236, "name": "Compound_18236", "mw": 325.41 }, { "smiles": "CC[NH+]1CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", "cid": 18237, "name": "Compound_18237", "mw": 375.9 }, { "smiles": "CCN1CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", "cid": 18238, "name": "Compound_18238", "mw": 339.44 }, { "smiles": "CC[NH+]1CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC.[Cl-]", "cid": 18239, "name": "Compound_18239", "mw": 389.92 }, { "smiles": "CCN1CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC", "cid": 18240, "name": "Compound_18240", "mw": 353.46 }, { "smiles": "CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CCC[NH+]3C.[Cl-]", "cid": 18241, "name": "Compound_18241", "mw": 403.95 }, { "smiles": "CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CCCN3C", "cid": 18242, "name": "Compound_18242", "mw": 367.49 }, { "smiles": "CCCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CCC[NH+]3C.[Cl-]", "cid": 18243, "name": "Compound_18243", "mw": 417.98 }, { "smiles": "CCCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CCCN3C", "cid": 18244, "name": "Compound_18244", "mw": 381.52 }, { "smiles": "CC[NH+]1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", "cid": 18245, "name": "Compound_18245", "mw": 389.92 }, { "smiles": "CCN1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", "cid": 18246, "name": "Compound_18246", "mw": 353.46 }, { "smiles": "CCC[NH+]1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", "cid": 18247, "name": "Compound_18247", "mw": 403.95 }, { "smiles": "CCCN1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", "cid": 18248, "name": "Compound_18248", "mw": 367.49 }, { "smiles": "CC(C)[NH+]1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", "cid": 18249, "name": "Compound_18249", "mw": 403.95 }, { "smiles": "CC(C)N1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", "cid": 18250, "name": "Compound_18250", "mw": 367.49 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CCC[NH+]3C(C)C.[Cl-]", "cid": 18251, "name": "Compound_18251", "mw": 417.98 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CCCN3C(C)C", "cid": 18252, "name": "Compound_18252", "mw": 381.52 }, { "smiles": "C[NH+]1CCC(C1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", "cid": 18253, "name": "Compound_18253", "mw": 375.9 }, { "smiles": "CN1CCC(C1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", "cid": 18254, "name": "Compound_18254", "mw": 339.44 }, { "smiles": "CC[NH+]1CCC(C1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", "cid": 18255, "name": "Compound_18255", "mw": 389.92 }, { "smiles": "CCN1CCC(C1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", "cid": 18256, "name": "Compound_18256", "mw": 353.46 }, { "smiles": "C[NH+]1CCCC1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", "cid": 18257, "name": "Compound_18257", "mw": 389.92 }, { "smiles": "CN1CCCC1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", "cid": 18258, "name": "Compound_18258", "mw": 353.46 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH2+]C.[Cl-]", "cid": 18259, "name": "Compound_18259", "mw": 349.86 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCNC", "cid": 18260, "name": "Compound_18260", "mw": 313.4 }, { "smiles": "CC[NH+](C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", "cid": 18261, "name": "Compound_18261", "mw": 363.89 }, { "smiles": "CCN(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", "cid": 18262, "name": "Compound_18262", "mw": 327.42 }, { "smiles": "CC[NH+](C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC.[Cl-]", "cid": 18263, "name": "Compound_18263", "mw": 377.91 }, { "smiles": "CCN(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC", "cid": 18264, "name": "Compound_18264", "mw": 341.45 }, { "smiles": "CC(C)[NH+](C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", "cid": 18265, "name": "Compound_18265", "mw": 377.91 }, { "smiles": "CC(C)N(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", "cid": 18266, "name": "Compound_18266", "mw": 341.45 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH+](C)C(C)C.[Cl-]", "cid": 18267, "name": "Compound_18267", "mw": 391.94 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C(C)C", "cid": 18268, "name": "Compound_18268", "mw": 355.48 }, { "smiles": "CC(=O)[C@@]12[C@@H](CC3C1(CC(C4C3C[C@@H](C5=CC(CCC45C)OC(=O)C)F)O)C)OC(O2)(C)C", "cid": 18269, "name": "Compound_18269", "mw": 464.57 }, { "smiles": "CC(=O)[C@]1(CC[C@@H]2C1(CC[C@H]3C2C=C(C4=C[C@H](CCC34C)OC(=O)C)Cl)C)OC(=O)C", "cid": 18270, "name": "Compound_18270", "mw": 448.99 }, { "smiles": "CCCCN(CCO)C1=CC=CC=C1", "cid": 18271, "name": "Compound_18271", "mw": 193.29 }, { "smiles": "CC1=C2C(=CC=C1)SC=N2", "cid": 18272, "name": "Compound_18272", "mw": 149.22 }, { "smiles": "C=CC1CC2CC1C=C2", "cid": 18273, "name": "Compound_18273", "mw": 120.19 }, { "smiles": "CC1CC2(CC(OC2=O)C)C(=O)O1", "cid": 18274, "name": "Compound_18274", "mw": 184.19 }, { "smiles": "C1(=C(NC(=O)NC1=O)[O-])N=C2C(=O)NC(=O)NC2=O.[NH4+]", "cid": 18275, "name": "Compound_18275", "mw": 284.19 }, { "smiles": "C1(=C(NC(=O)NC1=O)O)N=C2C(=O)NC(=O)NC2=O", "cid": 18276, "name": "Compound_18276", "mw": 267.16 }, { "smiles": "C1=CC(=CC=C1N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]", "cid": 18277, "name": "Compound_18277", "mw": 624.56 }, { "smiles": "C1=CC(=CC=C1N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O", "cid": 18278, "name": "Compound_18278", "mw": 580.6 }, { "smiles": "CCCCCCCCCCC(C(=O)O)S(=O)(=O)O", "cid": 18279, "name": "Compound_18279", "mw": 280.39 }, { "smiles": "CC(C)C(C)C(C)(C)O", "cid": 18280, "name": "Compound_18280", "mw": 130.23 }, { "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOCCO", "cid": 18281, "name": "Compound_18281", "mw": 406.6 }, { "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO", "cid": 18282, "name": "Compound_18282", "mw": 450.66 }, { "smiles": "CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO", "cid": 18283, "name": "Compound_18283", "mw": 224.22 }, { "smiles": "CC1=C(C2=CC=CC=C2N1)C=CC3=[N+](C4=CC=CC=C4C3(C)C)C.[Cl-]", "cid": 18284, "name": "Compound_18284", "mw": 350.89 }, { "smiles": "C1(=C(C(=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-])N", "cid": 18286, "name": "Compound_18286", "mw": 258.15 }, { "smiles": "C1=CC=C(C=C1)C(CC(=O)O)C[NH3+].[Cl-]", "cid": 18288, "name": "Compound_18288", "mw": 215.68 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)O)N", "cid": 18289, "name": "Compound_18289", "mw": 227.26 }, { "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "cid": 18290, "name": "Compound_18290", "mw": 259.1 }, { "smiles": "CC(=O)OC(=C)C#N", "cid": 18291, "name": "Compound_18291", "mw": 111.1 }, { "smiles": "CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O", "cid": 18292, "name": "Compound_18292", "mw": 614.45 }, { "smiles": "C1(C(S[Sb](S1)SC(C(C(=O)[O-])S[Sb]2SC(C(S2)C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]", "cid": 18293, "name": "Compound_18293", "mw": 916.03 }, { "smiles": "CN(C)CCOCCOCCN(C)C", "cid": 18294, "name": "Compound_18294", "mw": 204.31 }, { "smiles": "CCN1C2=CC=CC=C2SC1=CC(=CC3=[N+](C4=CC=CC=C4S3)CC)C.[I-]", "cid": 18295, "name": "Compound_18295", "mw": 506.48 }, { "smiles": "CC(=C)C(=O)OCC(CBr)Br", "cid": 18297, "name": "Compound_18297", "mw": 285.96 }, { "smiles": "C=CC(=O)OC1CCCCC1", "cid": 18298, "name": "Compound_18298", "mw": 154.21 }, { "smiles": "C1=CC=C2C(=C1)C3=CC(=O)C4=CC=CC5=C4C3=C(C2=O)C=C5", "cid": 18299, "name": "Compound_18299", "mw": 282.3 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=C4C(=O)C=CC5=C4C3=C(C2=O)C=C5", "cid": 18300, "name": "Compound_18300", "mw": 282.3 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C=CC5=O)C2=O", "cid": 18301, "name": "Compound_18301", "mw": 282.3 }, { "smiles": "C(CO)C(CO)O", "cid": 18302, "name": "Compound_18302", "mw": 106.12 }, { "smiles": "CC1CC(=O)O1", "cid": 18303, "name": "Compound_18303", "mw": 86.09 }, { "smiles": "CCCNC1=NC(=NC(=N1)Cl)NCCC", "cid": 18304, "name": "Compound_18304", "mw": 229.71 }, { "smiles": "CCN1C2=CC=CC=C2SC1=CC=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC.[I-]", "cid": 18305, "name": "Compound_18305", "mw": 544.53 }, { "smiles": "C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC7=C6C=CC=C7S(=O)(=O)[O-])C=CC=C3S(=O)(=O)[O-].[Na+].[Na+]", "cid": 18307, "name": "Compound_18307", "mw": 731.72 }, { "smiles": "C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC7=C6C=CC=C7S(=O)(=O)O)C=CC=C3S(=O)(=O)O", "cid": 18308, "name": "Compound_18308", "mw": 687.76 }, { "smiles": "CC1CCCC(C1)(C)C", "cid": 18309, "name": "Compound_18309", "mw": 126.24 }, { "smiles": "C1=CC2=C3C(=C1)C(=O)C4=CC=CC5=C4C3=C(C=C2)C=C5", "cid": 18310, "name": "Compound_18310", "mw": 254.29 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C4=CC=CC=C4C3=O", "cid": 18311, "name": "Compound_18311", "mw": 230.27 }, { "smiles": "CCC(CC)CC(C)C", "cid": 18312, "name": "Compound_18312", "mw": 128.26 }, { "smiles": "CCCC(C)(CC)CC", "cid": 18313, "name": "Compound_18313", "mw": 128.26 }, { "smiles": "CCC(C)C(CC)CC", "cid": 18314, "name": "Compound_18314", "mw": 128.26 }, { "smiles": "CCCCOC(=S)SCCSC(=S)OCCCC", "cid": 18315, "name": "Compound_18315", "mw": 326.57 }, { "smiles": "CCCCCCCCCCCCCOC(=O)C=C", "cid": 18316, "name": "Compound_18316", "mw": 254.41 }, { "smiles": "CCCCCCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O", "cid": 18317, "name": "Compound_18317", "mw": 378.58 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)[Hg]Cl)O", "cid": 18318, "name": "Compound_18318", "mw": 483.32 }, { "smiles": "CCCCCCCCCCCCS(=O)C", "cid": 18319, "name": "Compound_18319", "mw": 232.43 }, { "smiles": "CC(C)CCC(C)NC1=CC=C(C=C1)NC(C)CCC(C)C", "cid": 18320, "name": "Compound_18320", "mw": 304.52 }, { "smiles": "C1C(O1)C(Cl)(Cl)Cl", "cid": 18321, "name": "Compound_18321", "mw": 161.42 }, { "smiles": "C1C(O1)CC(Cl)(Cl)Cl", "cid": 18322, "name": "Compound_18322", "mw": 175.44 }, { "smiles": "C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O", "cid": 18323, "name": "Compound_18323", "mw": 244.2 }, { "smiles": "CC1=NCCC2=CNC3=C(C=CC1=C23)Cl", "cid": 18324, "name": "Compound_18324", "mw": 218.69 }, { "smiles": "CCCCOC(C)COC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 18325, "name": "Compound_18325", "mw": 369.67 }, { "smiles": "CCNC1=NC(=NC(=N1)NC)Cl", "cid": 18326, "name": "Compound_18326", "mw": 187.63 }, { "smiles": "CCNC1=NC(=NC(=N1)Br)NCC", "cid": 18327, "name": "Compound_18327", "mw": 246.11 }, { "smiles": "CC(C)CS(=O)CC(C)C", "cid": 18328, "name": "Compound_18328", "mw": 162.3 }, { "smiles": "C1=CC(=CC=C1S(=O)C2=CC=C(C=C2)Cl)Cl", "cid": 18329, "name": "Compound_18329", "mw": 271.17 }, { "smiles": "C(CS(=O)CCO)O", "cid": 18330, "name": "Compound_18330", "mw": 138.19 }, { "smiles": "CC(C)N(C1=CC=CC=C1)C2=CC=C(C=C2)N", "cid": 18331, "name": "Compound_18331", "mw": 226.32 }, { "smiles": "C1=CC(=CC(=C1)N(CCCl)CCCl)C(=O)O", "cid": 18332, "name": "Compound_18332", "mw": 262.14 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)N(CCCl)CCCl", "cid": 18333, "name": "Compound_18333", "mw": 262.14 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N", "cid": 18334, "name": "Compound_18334", "mw": 211.22 }, { "smiles": "CCCCCCCCCCCCOCCOCCOS(=O)(=O)O", "cid": 18336, "name": "Compound_18336", "mw": 354.51 }, { "smiles": "C(=C[As]=O)Cl", "cid": 18337, "name": "Compound_18337", "mw": 152.41 }, { "smiles": "C1CCN(CC1)CCC#N", "cid": 18338, "name": "Compound_18338", "mw": 138.21 }, { "smiles": "B(CCCCCCCCC)(O)O", "cid": 18339, "name": "Compound_18339", "mw": 172.08 }, { "smiles": "COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)O.Cl", "cid": 18340, "name": "Compound_18340", "mw": 290.75 }, { "smiles": "CC1(O[C@@H]2C[C@H]3C4CCC5=CC(=O)CCC5([C@]4(C(CC3([C@@]2(O1)C(=O)CCl)C)O)F)C)C", "cid": 18342, "name": "Compound_18342", "mw": 454.97 }, { "smiles": "C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)F)O)O", "cid": 18343, "name": "Compound_18343", "mw": 246.19 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].[Fe+2]", "cid": 18344, "name": "Compound_18344", "mw": 173.93 }, { "smiles": "CCCOC(=O)C1=CC(=C(C(=C1)C)NC(=O)C(C)[NH+]2CCCCC2)C.[O-]Cl(=O)(=O)=O", "cid": 18345, "name": "Compound_18345", "mw": 446.93 }, { "smiles": "CCCOC(=O)C1=CC(=C(C(=C1)C)NC(=O)C(C)N2CCCCC2)C", "cid": 18346, "name": "Compound_18346", "mw": 346.47 }, { "smiles": "CCCOC(=O)C1=CC(=C(C(=C1)C)NC(=O)CNC2CCCCC2)C", "cid": 18347, "name": "Compound_18347", "mw": 346.47 }, { "smiles": "CCCOC(=O)C1=CC(=C(C(=C1)C)NC(=O)CN(CC)CC)C", "cid": 18348, "name": "Compound_18348", "mw": 320.43 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1C)C(=O)OCC)C", "cid": 18349, "name": "Compound_18349", "mw": 306.41 }, { "smiles": "CCCCOC(=O)C1=CC(=C(C(=C1)C)NC(=O)C[NH+](CC)CC)C.[Cl-]", "cid": 18350, "name": "Compound_18350", "mw": 370.92 }, { "smiles": "CCCCOC(=O)C1=CC(=C(C(=C1)C)NC(=O)CN(CC)CC)C", "cid": 18351, "name": "Compound_18351", "mw": 334.46 }, { "smiles": "[C@@H]([C@H](C(=O)O)O)(C(=O)O)O.N", "cid": 18352, "name": "Compound_18352", "mw": 167.12 }, { "smiles": "CCOP(=O)(OCC)OC(=O)C", "cid": 18353, "name": "Compound_18353", "mw": 196.14 }, { "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C=C(C=C3)Cl", "cid": 18354, "name": "Compound_18354", "mw": 214.65 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2=O", "cid": 18355, "name": "Compound_18355", "mw": 237.26 }, { "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-]", "cid": 18356, "name": "Compound_18356", "mw": 225.2 }, { "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C=C(C=C3)N", "cid": 18357, "name": "Compound_18357", "mw": 195.22 }, { "smiles": "C1=CC(=CN=C1)CCl", "cid": 18358, "name": "Compound_18358", "mw": 127.57 }, { "smiles": "CCC1=CC(=C(C=C1)Cl)NC(=O)CCCN(CC)CC", "cid": 18359, "name": "Compound_18359", "mw": 296.84 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)OCC2CO2", "cid": 18360, "name": "Compound_18360", "mw": 206.28 }, { "smiles": "CC(C)[N+](C)(CCN(C1CCCCC1)C2=CC=CC=C2)C(C)C.[I-]", "cid": 18361, "name": "Compound_18361", "mw": 444.44 }, { "smiles": "C1C2C3C(C1C(C2O)O)C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 18363, "name": "Compound_18363", "mw": 398.93 }, { "smiles": "C(C(=O)O)(C(=O)O)F", "cid": 18365, "name": "Compound_18365", "mw": 122.05 }, { "smiles": "CC(=O)OCC(CC(C(C(F)(F)F)(F)F)(F)F)I", "cid": 18366, "name": "Compound_18366", "mw": 396.04 }, { "smiles": "C1CN(CCC1(C2=CC=CC=C2)O)CCCC(=O)C3=CC=C(C=C3)F", "cid": 18367, "name": "Compound_18367", "mw": 341.43 }, { "smiles": "CS(=O)(=O)C1=CC=CC=C1", "cid": 18369, "name": "Compound_18369", "mw": 156.21 }, { "smiles": "CC1=C(C=CC(=C1)C(=O)O)[N+](=O)[O-]", "cid": 18370, "name": "Compound_18370", "mw": 181.15 }, { "smiles": "CC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O", "cid": 18371, "name": "Compound_18371", "mw": 181.15 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4", "cid": 18372, "name": "Compound_18372", "mw": 343.82 }, { "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)Cl", "cid": 18373, "name": "Compound_18373", "mw": 412.71 }, { "smiles": "C1CC(CCC1N)N", "cid": 18374, "name": "Compound_18374", "mw": 114.19 }, { "smiles": "CC[NH+]1CCCC1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC.[Cl-]", "cid": 18375, "name": "Compound_18375", "mw": 417.98 }, { "smiles": "CCN1CCCC1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC", "cid": 18376, "name": "Compound_18376", "mw": 381.52 }, { "smiles": "C1=CC=C(C=C1)N(CCC(=O)O)C(=O)C2=C(C(=C(C=C2I)I)N)I", "cid": 18377, "name": "Compound_18377", "mw": 662.0 }, { "smiles": "CCCCC(CCCC)C(=O)O", "cid": 18379, "name": "Compound_18379", "mw": 172.27 }, { "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCC(=O)O", "cid": 18380, "name": "Compound_18380", "mw": 278.39 }, { "smiles": "CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O", "cid": 18381, "name": "Compound_18381", "mw": 470.33 }, { "smiles": "CCC1=CC(=C(C=C1)Cl)NC(=O)CN(CC)CC", "cid": 18382, "name": "Compound_18382", "mw": 268.79 }, { "smiles": "CCC1=CC(=C(C=C1)OC)NC(=O)CN(CC)CC", "cid": 18383, "name": "Compound_18383", "mw": 264.37 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)O)OC2=CC=CC=C2", "cid": 18384, "name": "Compound_18384", "mw": 228.25 }, { "smiles": "C1CCC(CC1)NCCCNC(=O)C(C2=CC=CC=C2)O", "cid": 18385, "name": "Compound_18385", "mw": 290.41 }, { "smiles": "CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)C", "cid": 18386, "name": "Compound_18386", "mw": 276.34 }, { "smiles": "C1=C(C(=C(C(=C1I)N)I)C(=O)O)I", "cid": 18387, "name": "Compound_18387", "mw": 514.83 }, { "smiles": "CC(=O)NC1=C(C=C(C(=C1I)CC(=O)O)I)I", "cid": 18388, "name": "Compound_18388", "mw": 570.89 }, { "smiles": "C1=C(C(=C(C(=C1I)N)I)CC(=O)O)I", "cid": 18389, "name": "Compound_18389", "mw": 528.85 }, { "smiles": "CN(C)CCC(CCN(C)C)(C1=CC=CC=C1)C(=O)N", "cid": 18390, "name": "Compound_18390", "mw": 277.41 }, { "smiles": "CC1=C(C=CC(=C1)O)SC", "cid": 18391, "name": "Compound_18391", "mw": 154.23 }, { "smiles": "COCCOC(=O)C=C", "cid": 18392, "name": "Compound_18392", "mw": 130.14 }, { "smiles": "CC(C)(C)CCCO", "cid": 18393, "name": "Compound_18393", "mw": 116.2 }, { "smiles": "C[Si](C)(C)CCCCOC(=O)N", "cid": 18394, "name": "Compound_18394", "mw": 189.33 }, { "smiles": "CC(C)(C)CCCCOC(=O)N", "cid": 18395, "name": "Compound_18395", "mw": 173.26 }, { "smiles": "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)N)OC)OC)OC", "cid": 18397, "name": "Compound_18397", "mw": 384.43 }, { "smiles": "CC1(CCC(=O)O1)C", "cid": 18398, "name": "Compound_18398", "mw": 114.14 }, { "smiles": "C[Si](C)(C)CCOC(=O)N", "cid": 18399, "name": "Compound_18399", "mw": 161.28 }, { "smiles": "CC(C)(C)CCOC(=O)N", "cid": 18400, "name": "Compound_18400", "mw": 145.2 }, { "smiles": "CCCCC(C)(C)COC(=O)N", "cid": 18401, "name": "Compound_18401", "mw": 173.26 }, { "smiles": "CCC(C)(C)COC(=O)N", "cid": 18402, "name": "Compound_18402", "mw": 145.2 }, { "smiles": "CC12CCC3=C4CCC(=O)C=C4CCC3C1CC[C@]2(C#CCl)O", "cid": 18403, "name": "Compound_18403", "mw": 330.85 }, { "smiles": "C1=CC(=CC(=C1)N=C=S)N=C=S", "cid": 18404, "name": "Compound_18404", "mw": 192.27 }, { "smiles": "CCCCOC(=O)C1=CC(=CC=C1)C(=O)OCCCC", "cid": 18405, "name": "Compound_18405", "mw": 278.35 }, { "smiles": "CCCOCC1CO1", "cid": 18406, "name": "Compound_18406", "mw": 116.16 }, { "smiles": "CC(=O)CCCC(=O)O", "cid": 18407, "name": "Compound_18407", "mw": 130.14 }, { "smiles": "C1=CC=C(C=C1)SC(=O)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 18408, "name": "Compound_18408", "mw": 259.29 }, { "smiles": "C1CCC(CC1)[NH2+]C2CCCCC2.N(=O)[O-]", "cid": 18409, "name": "Compound_18409", "mw": 228.34 }, { "smiles": "C1CC2C(O2)CC1COC(=O)CCCCC(=O)OCC3CCC4C(C3)O4", "cid": 18410, "name": "Compound_18410", "mw": 366.45 }, { "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CCCC(=O)O", "cid": 18411, "name": "Compound_18411", "mw": 233.22 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)C2=C3C=CC=CC3=[N+](C4=CC=CC=C42)C.[Cl-]", "cid": 18412, "name": "Compound_18412", "mw": 405.97 }, { "smiles": "COC(=O)NCC(=O)NC1=CC=C(C=C1)N(CCCl)CCCl", "cid": 18414, "name": "Compound_18414", "mw": 348.23 }, { "smiles": "CC(=O)NCC(=O)NC1=CC=C(C=C1)N(CCCl)CCCl", "cid": 18415, "name": "Compound_18415", "mw": 332.23 }, { "smiles": "C1=CC(=CC=C1NC(=O)CN)[NH+](CCCl)CCCl.[Cl-]", "cid": 18416, "name": "Compound_18416", "mw": 326.65 }, { "smiles": "C1=CC(=CC=C1NC(=O)CN)N(CCCl)CCCl", "cid": 18417, "name": "Compound_18417", "mw": 290.19 }, { "smiles": "CC12CC[C@H]3C([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O)O", "cid": 18418, "name": "Compound_18418", "mw": 286.37 }, { "smiles": "CS(=O)(=O)[O-].C1CN=C([NH2+]1)CN(CC2=CC=CC=C2)C3=CC=CC=C3", "cid": 18419, "name": "Compound_18419", "mw": 361.47 }, { "smiles": "C[N+](C)(CCC1=CC=CC=C1)CC(=O)NC2=CC=CC=C2.[Br-]", "cid": 18420, "name": "Compound_18420", "mw": 363.3 }, { "smiles": "C[N+](C)(CCCC1=CC=CC=C1)CC(=O)NC2=CC=CC=C2.[Br-]", "cid": 18422, "name": "Compound_18422", "mw": 377.33 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)CCCC2=CC=CC=C2.[Br-]", "cid": 18424, "name": "Compound_18424", "mw": 405.38 }, { "smiles": "C[N+](C)(CC(=O)C1=CC=CC=C1)CC(=O)NC2=CC=CC=C2.[Br-]", "cid": 18426, "name": "Compound_18426", "mw": 377.28 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)CC(=O)C2=CC=CC=C2.[Br-]", "cid": 18428, "name": "Compound_18428", "mw": 405.34 }, { "smiles": "C1C(O1)CBr", "cid": 18430, "name": "Compound_18430", "mw": 136.98 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCO", "cid": 18431, "name": "Compound_18431", "mw": 340.64 }, { "smiles": "CN(C)C(=O)N(C1=CC(=C(C=C1)Cl)Cl)C(=O)C2=CC=CC=C2", "cid": 18432, "name": "Compound_18432", "mw": 337.21 }, { "smiles": "C[NH+](C)N1CCC2(CCCCC2)CC1.[Cl-]", "cid": 18433, "name": "Compound_18433", "mw": 232.8 }, { "smiles": "CN(C)N1CCC2(CCCCC2)CC1", "cid": 18434, "name": "Compound_18434", "mw": 196.34 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])[As]=O", "cid": 18435, "name": "Compound_18435", "mw": 213.02 }, { "smiles": "C1=CC(=CC=C1Cl)[As]=O", "cid": 18436, "name": "Compound_18436", "mw": 202.47 }, { "smiles": "C1=CC=C(C(=C1)Cl)[As]=O", "cid": 18437, "name": "Compound_18437", "mw": 202.47 }, { "smiles": "CC(=O)C1[C@@H](CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)SC", "cid": 18438, "name": "Compound_18438", "mw": 360.56 }, { "smiles": "CC[NH+]1CCCC1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", "cid": 18439, "name": "Compound_18439", "mw": 403.95 }, { "smiles": "CCN1CCCC1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", "cid": 18440, "name": "Compound_18440", "mw": 367.49 }, { "smiles": "C[NH2+]CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", "cid": 18441, "name": "Compound_18441", "mw": 335.83 }, { "smiles": "CNCCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", "cid": 18442, "name": "Compound_18442", "mw": 299.37 }, { "smiles": "CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CCCC4)C", "cid": 18443, "name": "Compound_18443", "mw": 372.55 }, { "smiles": "CC(=O)NC1=CC(=CC=C1)N=C=S", "cid": 18444, "name": "Compound_18444", "mw": 192.24 }, { "smiles": "C[NH+]1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", "cid": 18445, "name": "Compound_18445", "mw": 375.9 }, { "smiles": "CN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", "cid": 18446, "name": "Compound_18446", "mw": 339.44 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCC[NH+](C3)C.[Cl-]", "cid": 18447, "name": "Compound_18447", "mw": 389.92 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCCN(C3)C", "cid": 18448, "name": "Compound_18448", "mw": 353.46 }, { "smiles": "C1=CC=C2C(=C1)N=C(C(=N2)CBr)CBr", "cid": 18449, "name": "Compound_18449", "mw": 316.0 }, { "smiles": "COC1=NC(=NC(=N1)Cl)OC", "cid": 18450, "name": "Compound_18450", "mw": 175.57 }, { "smiles": "CCO[As](C1=CC=CC=C1)OCC", "cid": 18451, "name": "Compound_18451", "mw": 242.15 }, { "smiles": "C1=C(C(=CS1)Br)Br", "cid": 18452, "name": "Compound_18452", "mw": 241.94 }, { "smiles": "C1=C(SC(=C1)Br)Br", "cid": 18453, "name": "Compound_18453", "mw": 241.93 }, { "smiles": "CCC(C)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH+](C)C.[Cl-]", "cid": 18454, "name": "Compound_18454", "mw": 405.97 }, { "smiles": "CCC(C)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C", "cid": 18455, "name": "Compound_18455", "mw": 369.51 }, { "smiles": "CCCC(C)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH+](C)C.[Cl-]", "cid": 18456, "name": "Compound_18456", "mw": 419.99 }, { "smiles": "CCCC(C)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C", "cid": 18457, "name": "Compound_18457", "mw": 383.53 }, { "smiles": "CCC=C(C)C(=O)O", "cid": 18458, "name": "Compound_18458", "mw": 114.14 }, { "smiles": "CCCOC(=O)C1=CC(=CC=C1)C(=O)OCCC", "cid": 18459, "name": "Compound_18459", "mw": 250.29 }, { "smiles": "CCCCS(=O)(=O)N", "cid": 18460, "name": "Compound_18460", "mw": 137.2 }, { "smiles": "C(CCCl)CS(=O)(=O)N", "cid": 18461, "name": "Compound_18461", "mw": 171.65 }, { "smiles": "CC1(C2CCC1(C(=O)C2)CS(=O)(=O)O)C", "cid": 18462, "name": "Compound_18462", "mw": 232.3 }, { "smiles": "C1CC2CC1C3C2O3", "cid": 18463, "name": "Compound_18463", "mw": 110.16 }, { "smiles": "C1=C(C=C(C(=C1C(=O)O)O)Br)Br", "cid": 18464, "name": "Compound_18464", "mw": 295.91 }, { "smiles": "C(C(CN(CC(=O)O)CC(=O)O)O)N(CC(=O)O)CC(=O)O", "cid": 18465, "name": "Compound_18465", "mw": 322.27 }, { "smiles": "CCCCNC(=O)NS(=O)(=O)C1=CC=CC=C1", "cid": 18466, "name": "Compound_18466", "mw": 256.33 }, { "smiles": "COC1=NC=CN=C1", "cid": 18467, "name": "Compound_18467", "mw": 110.12 }, { "smiles": "COCC1[C@H](C(C([C@@H](O1)OC)OC)OC)OC", "cid": 18468, "name": "Compound_18468", "mw": 250.29 }, { "smiles": "COC1=CC=C(C=C1)C2=CC=C(N2C3=CC=CC=C3OC)CCC(=O)O", "cid": 18469, "name": "Compound_18469", "mw": 351.4 }, { "smiles": "C1=CC=C(C=C1)C[Sn](CC2=CC=CC=C2)(CC3=CC=CC=C3)Cl", "cid": 18470, "name": "Compound_18470", "mw": 427.56 }, { "smiles": "CCCCCCCCCCCCCCCCN.F", "cid": 18471, "name": "Compound_18471", "mw": 261.47 }, { "smiles": "CCOC(=O)CCCCl", "cid": 18474, "name": "Compound_18474", "mw": 150.61 }, { "smiles": "C1=CC=C(C=C1)OC(=O)C(=O)OC2=CC=CC=C2", "cid": 18475, "name": "Compound_18475", "mw": 242.23 }, { "smiles": "C1=CC=C2C(=C1)NC(=N2)COC3=C(C=C(C=C3)Cl)Cl", "cid": 18476, "name": "Compound_18476", "mw": 293.15 }, { "smiles": "CC=C[N+](=O)[O-]", "cid": 18477, "name": "Compound_18477", "mw": 87.08 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2OC(=O)OC3=CC=CC4=CC=CC=C43", "cid": 18478, "name": "Compound_18478", "mw": 314.34 }, { "smiles": "CC(C)C(=O)C=CC1=CC=CC=C1", "cid": 18479, "name": "Compound_18479", "mw": 174.24 }, { "smiles": "CC(=O)C=CC1=CC2=C(C=C1)OCO2", "cid": 18480, "name": "Compound_18480", "mw": 190.2 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CCCCl)CC2=CC=CC=C2.[Cl-]", "cid": 18481, "name": "Compound_18481", "mw": 310.27 }, { "smiles": "C1=CC=C(C=C1)CN(CCCCl)CC2=CC=CC=C2", "cid": 18482, "name": "Compound_18482", "mw": 273.81 }, { "smiles": "C1CC2CN(CCN2C1)CCCC(=O)C3=CC=C(C=C3)F.Cl.Cl", "cid": 18483, "name": "Compound_18483", "mw": 363.3 }, { "smiles": "C1CC2CN(CCN2C1)CCCC(=O)C3=CC=C(C=C3)F", "cid": 18484, "name": "Compound_18484", "mw": 290.38 }, { "smiles": "C1=CC=C2C(=C1)N=C(O2)C3=CC(=C(C=C3)Cl)Cl", "cid": 18485, "name": "Compound_18485", "mw": 264.11 }, { "smiles": "[C@@H]([C@H](C(=O)O)O)(C(=O)O)O.N.N", "cid": 18486, "name": "Compound_18486", "mw": 184.15 }, { "smiles": "CC1=C(C=CC(=C1)Cl)N.Cl", "cid": 18487, "name": "Compound_18487", "mw": 178.06 }, { "smiles": "CCC(CC)(C(=O)NNC1=CC=CC=C1C)O", "cid": 18488, "name": "Compound_18488", "mw": 236.31 }, { "smiles": "CCC(CC)(C(=O)NNC1=CC=C(C=C1)Br)O", "cid": 18489, "name": "Compound_18489", "mw": 301.18 }, { "smiles": "CCC(CC)(C(=O)NNC1=CC=CC=C1)O", "cid": 18490, "name": "Compound_18490", "mw": 222.29 }, { "smiles": "CCC(CC)(C(=O)NNC1=CC=CC(=C1)C)O", "cid": 18491, "name": "Compound_18491", "mw": 236.31 }, { "smiles": "CCC(CC)(C(=O)NNC1=CC=C(C=C1)C)O", "cid": 18492, "name": "Compound_18492", "mw": 236.31 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", "cid": 18493, "name": "Compound_18493", "mw": 422.36 }, { "smiles": "CC[N+](C)(CC)CCSCC[N+](C)(CC)CC.[I-].[I-]", "cid": 18494, "name": "Compound_18494", "mw": 516.31 }, { "smiles": "C1=CC(=NC=C1C(=O)O)N", "cid": 18496, "name": "Compound_18496", "mw": 138.13 }, { "smiles": "CC(C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2)O", "cid": 18497, "name": "Compound_18497", "mw": 326.42 }, { "smiles": "CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2", "cid": 18498, "name": "Compound_18498", "mw": 339.42 }, { "smiles": "CC[N+](C)(C)CC1=CC=CC=C1Br.[Br-]", "cid": 18499, "name": "Compound_18499", "mw": 323.07 }, { "smiles": "C1=C(SC(=C1)Cl)Cl", "cid": 18501, "name": "Compound_18501", "mw": 153.03 }, { "smiles": "C1CCC(CC1)N=C=O", "cid": 18502, "name": "Compound_18502", "mw": 125.17 }, { "smiles": "C1=CC2=C(C=CC=C2N=C=O)C(=C1)N=C=O", "cid": 18503, "name": "Compound_18503", "mw": 210.19 }, { "smiles": "CC1=CC=C(C=C1)C=C2C(=O)N(C(=O)N2)C", "cid": 18504, "name": "Compound_18504", "mw": 216.24 }, { "smiles": "CC(CCl)(Cl)Cl", "cid": 18505, "name": "Compound_18505", "mw": 147.43 }, { "smiles": "CCCCN1C(=O)C2=C(C3=C(C(=C2C1=O)N)C(=O)C4=CC=CC=C4C3=O)N", "cid": 18506, "name": "Compound_18506", "mw": 363.37 }, { "smiles": "COC1=C(C=CC2=CC=CC=C21)N", "cid": 18507, "name": "Compound_18507", "mw": 173.21 }, { "smiles": "CC(C)(C)C1CCCCC1", "cid": 18508, "name": "Compound_18508", "mw": 140.27 }, { "smiles": "CCCCCCCCCCOC(=O)C(=C)C", "cid": 18510, "name": "Compound_18510", "mw": 226.36 }, { "smiles": "CCO[Si](C)(CCCN)OCC", "cid": 18511, "name": "Compound_18511", "mw": 191.35 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCN(CC)CC", "cid": 18512, "name": "Compound_18512", "mw": 383.66 }, { "smiles": "CC1=C(C=C(C=C1)N(CCO)CCO)N=NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 18513, "name": "Compound_18513", "mw": 344.37 }, { "smiles": "C1=CC(=C2C(=C1NCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCO", "cid": 18514, "name": "Compound_18514", "mw": 358.35 }, { "smiles": "CCCCC1=CC=CC=C1O", "cid": 18515, "name": "Compound_18515", "mw": 150.22 }, { "smiles": "CCN(CCO)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl", "cid": 18516, "name": "Compound_18516", "mw": 348.79 }, { "smiles": "CC1(N=C(N=C(N1C2=CC(=CC(=C2)Cl)Cl)N)N)C", "cid": 18517, "name": "Compound_18517", "mw": 286.17 }, { "smiles": "C1C[NH2+]C(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O.[Cl-]", "cid": 18518, "name": "Compound_18518", "mw": 323.78 }, { "smiles": "C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O", "cid": 18519, "name": "Compound_18519", "mw": 287.31 }, { "smiles": "CN(C)NC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N", "cid": 18520, "name": "Compound_18520", "mw": 277.73 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)C", "cid": 18521, "name": "Compound_18521", "mw": 170.23 }, { "smiles": "CC1C(=O)CCO1", "cid": 18522, "name": "Compound_18522", "mw": 100.12 }, { "smiles": "CCOCCl", "cid": 18523, "name": "Compound_18523", "mw": 94.54 }, { "smiles": "C1COCCN1CCCN2CC3=CC=CC=C3C2", "cid": 18524, "name": "Compound_18524", "mw": 246.35 }, { "smiles": "C[N+]1(CCOCC1)CCC[N+]2(CC3=CC=CC=C3C2)C.[I-].[I-]", "cid": 18525, "name": "Compound_18525", "mw": 530.23 }, { "smiles": "C1CCCN(CC1)CCC(=NO)N", "cid": 18528, "name": "Compound_18528", "mw": 185.27 }, { "smiles": "C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br", "cid": 18529, "name": "Compound_18529", "mw": 641.7 }, { "smiles": "CC(=O)N(C)C=C", "cid": 18530, "name": "Compound_18530", "mw": 99.13 }, { "smiles": "CCN(C=C)C(=O)C", "cid": 18531, "name": "Compound_18531", "mw": 113.16 }, { "smiles": "CC1=[N+](C2CCC1(C3=CC=CC=C23)C4=CC=CC=C4)C.[Cl-]", "cid": 18532, "name": "Compound_18532", "mw": 297.83 }, { "smiles": "CC12COP(=S)(OC1)OC2", "cid": 18534, "name": "Compound_18534", "mw": 180.16 }, { "smiles": "CC[NH+](CC)CC#CC(C1CCCC1)(C2=CC=CC=C2)O.[Cl-]", "cid": 18535, "name": "Compound_18535", "mw": 321.89 }, { "smiles": "CCN(CC)CC#CC(C1CCCC1)(C2=CC=CC=C2)O", "cid": 18536, "name": "Compound_18536", "mw": 285.43 }, { "smiles": "CCC(C(C1=CC(=C(C=C1)O)O)O)[NH3+].[Cl-]", "cid": 18537, "name": "Compound_18537", "mw": 233.7 }, { "smiles": "CCC(C(C1=CC(=C(C=C1)O)O)O)N", "cid": 18538, "name": "Compound_18538", "mw": 197.23 }, { "smiles": "C1CCC2=C(C1)C=C3C=CC=C(C3=N2)N", "cid": 18539, "name": "Compound_18539", "mw": 198.27 }, { "smiles": "C[N+](C)(C)CCOCC(CC1CCCO1)CC2=CC=CC3=CC=CC=C32.[I-]", "cid": 18540, "name": "Compound_18540", "mw": 483.43 }, { "smiles": "CC[NH+](CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32.C(=O)(C(=O)[O-])O", "cid": 18542, "name": "Compound_18542", "mw": 473.57 }, { "smiles": "CC[NH+](CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32.C(=CC(=O)[O-])C(=O)O", "cid": 18543, "name": "Compound_18543", "mw": 499.6 }, { "smiles": "COC1=CC=CC(=C1)NC=NC2=CC(=CC=C2)OC", "cid": 18544, "name": "Compound_18544", "mw": 256.31 }, { "smiles": "C1(=C(C(C1=O)(Cl)Cl)Cl)Cl", "cid": 18545, "name": "Compound_18545", "mw": 205.86 }, { "smiles": "CCCN(C1=C(N=CO1)C)C(=O)OCC", "cid": 18546, "name": "Compound_18546", "mw": 212.25 }, { "smiles": "CC(C(=O)O)NCC1=CC2=C(C=C1)OCO2", "cid": 18547, "name": "Compound_18547", "mw": 223.23 }, { "smiles": "CNC(CC1=CC=CC=C1)C2=CC=CO2", "cid": 18548, "name": "Compound_18548", "mw": 201.27 }, { "smiles": "CCCNC(CC1=CC=CC=C1)C2=CC=CO2", "cid": 18549, "name": "Compound_18549", "mw": 229.32 }, { "smiles": "CCCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.Cl", "cid": 18550, "name": "Compound_18550", "mw": 377.91 }, { "smiles": "CCCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O", "cid": 18551, "name": "Compound_18551", "mw": 341.45 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC=C3O)C4=CC=CC=C4", "cid": 18552, "name": "Compound_18552", "mw": 325.37 }, { "smiles": "C1CCC(CC1)C2CC(C2)C(=O)O", "cid": 18553, "name": "Compound_18553", "mw": 182.26 }, { "smiles": "CCC1=CC=CO1", "cid": 18554, "name": "Compound_18554", "mw": 96.13 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)[N+](=O)[O-]", "cid": 18555, "name": "Compound_18555", "mw": 192.0 }, { "smiles": "C1CC[NH+](C1)CCOC(=O)C(CC2CCCO2)CC3=CC=CC4=CC=CC=C43.C(=O)(C(=O)[O-])O", "cid": 18556, "name": "Compound_18556", "mw": 471.55 }, { "smiles": "C1CCN(C1)CCOC(=O)C(CC2CCCO2)CC3=CC=CC4=CC=CC=C43", "cid": 18557, "name": "Compound_18557", "mw": 381.52 }, { "smiles": "C1CC(OC1)CC(CC2=CC=CC3=CC=CC=C32)C(=O)OCC[NH+]4CCOCC4.C(=O)(C(=O)[O-])O", "cid": 18558, "name": "Compound_18558", "mw": 487.55 }, { "smiles": "C1CC(OC1)CC(CC2=CC=CC3=CC=CC=C32)C(=O)OCCN4CCOCC4", "cid": 18559, "name": "Compound_18559", "mw": 397.52 }, { "smiles": "C[NH+](C)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32.C(=O)(C(=O)[O-])O", "cid": 18560, "name": "Compound_18560", "mw": 445.51 }, { "smiles": "CN(C)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32", "cid": 18561, "name": "Compound_18561", "mw": 355.48 }, { "smiles": "C1CC[NH+](CC1)CCOC(=O)C(CC2CCCO2)CC3=CC=CC4=CC=CC=C43.C(=O)(C(=O)[O-])O", "cid": 18562, "name": "Compound_18562", "mw": 485.58 }, { "smiles": "C1CCN(CC1)CCOC(=O)C(CC2CCCO2)CC3=CC=CC4=CC=CC=C43", "cid": 18563, "name": "Compound_18563", "mw": 395.54 }, { "smiles": "CCCC[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC.[Cl-]", "cid": 18564, "name": "Compound_18564", "mw": 419.99 }, { "smiles": "CCCCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC", "cid": 18565, "name": "Compound_18565", "mw": 383.53 }, { "smiles": "C1CC(C1C#N)C#N", "cid": 18566, "name": "Compound_18566", "mw": 106.13 }, { "smiles": "C[NH+]1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC4=CC=CC=C4.[Cl-]", "cid": 18567, "name": "Compound_18567", "mw": 451.99 }, { "smiles": "CN1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC4=CC=CC=C4", "cid": 18568, "name": "Compound_18568", "mw": 415.53 }, { "smiles": "C1CC=C(C1)O", "cid": 18569, "name": "Compound_18569", "mw": 84.12 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=CC=C1C", "cid": 18570, "name": "Compound_18570", "mw": 220.32 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC=CC=C1.[Cl-]", "cid": 18571, "name": "Compound_18571", "mw": 242.75 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=CC=C1", "cid": 18572, "name": "Compound_18572", "mw": 206.29 }, { "smiles": "CC[NH+](CC)CC(C)OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 18573, "name": "Compound_18573", "mw": 361.91 }, { "smiles": "CCN(CC)CC(C)OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 18574, "name": "Compound_18574", "mw": 325.45 }, { "smiles": "CC1=C(C=CC(=C1)NC(=O)NC2=CC(=C(C=C2)N=NC3=CC4=C(C=CC=C4S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-])C)N=NC5=CC6=C(C=CC=C6S(=O)(=O)[O-])C(=C5)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", "cid": 18575, "name": "Compound_18575", "mw": 956.83 }, { "smiles": "CC1=C(C=CC(=C1)NC(=O)NC2=CC(=C(C=C2)N=NC3=CC4=C(C=CC=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O)C)N=NC5=CC6=C(C=CC=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O", "cid": 18576, "name": "Compound_18576", "mw": 868.91 }, { "smiles": "CC(C)(CCC(=O)C1=CC=C(C=C1)OC)C(C2=CC=C(C=C2)OC)N(C)C", "cid": 18577, "name": "Compound_18577", "mw": 369.51 }, { "smiles": "CC(C)(CCC(=O)C1=CC=CC=C1OC)C(C2=CC=CC=C2OC)N(C)C", "cid": 18578, "name": "Compound_18578", "mw": 369.51 }, { "smiles": "CC(C(C)(C)CCC(=O)C)N(C)C", "cid": 18579, "name": "Compound_18579", "mw": 185.31 }, { "smiles": "CC1=CC=C(C=C1)C(C(C)(C)CCC(=O)C2=CC=C(C=C2)C)N(C)C", "cid": 18580, "name": "Compound_18580", "mw": 337.51 }, { "smiles": "CC1=CC(=CC=C1)C(C(C)(C)CCC(=O)C2=CC=CC(=C2)C)N(C)C", "cid": 18581, "name": "Compound_18581", "mw": 337.51 }, { "smiles": "CC1=CC=CC=C1C(C(C)(C)CCC(=O)C2=CC=CC=C2C)N(C)C", "cid": 18582, "name": "Compound_18582", "mw": 337.51 }, { "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC(=CC=C2)C(F)(F)F", "cid": 18584, "name": "Compound_18584", "mw": 323.36 }, { "smiles": "CCN(CC)CCOC(=O)C(CC=C)C1=CC=CC2=CC=CC=C21", "cid": 18585, "name": "Compound_18585", "mw": 325.45 }, { "smiles": "CCN(CC)CCOC(=O)C(CC1=CC=CO1)C2=CC=CC3=CC=CC=C32", "cid": 18586, "name": "Compound_18586", "mw": 365.47 }, { "smiles": "C1=C(C=C(C(=C1Cl)O)Cl)Br", "cid": 18587, "name": "Compound_18587", "mw": 241.9 }, { "smiles": "C1C(S1)CCl", "cid": 18588, "name": "Compound_18588", "mw": 108.59 }, { "smiles": "C[NH+](CC[NH+](CCCl)CCCl)CC1=CC=CC=C1.[Cl-].[Cl-]", "cid": 18589, "name": "Compound_18589", "mw": 362.17 }, { "smiles": "CN(CCN(CCCl)CCCl)CC1=CC=CC=C1", "cid": 18590, "name": "Compound_18590", "mw": 289.25 }, { "smiles": "CCCCCCC(C)C", "cid": 18591, "name": "Compound_18591", "mw": 128.26 }, { "smiles": "C=C=CCl", "cid": 18592, "name": "Compound_18592", "mw": 74.51 }, { "smiles": "CC1=CC(=C2C(=C1N)C(=O)C3=CC=CC=C3C2=O)Cl", "cid": 18593, "name": "Compound_18593", "mw": 271.7 }, { "smiles": "CCCCCCC1=CC=CC=C1O", "cid": 18594, "name": "Compound_18594", "mw": 178.28 }, { "smiles": "CN(C)C(=S)[S-].[NH4+]", "cid": 18595, "name": "Compound_18595", "mw": 138.26 }, { "smiles": "CC1=C(C=CC(=C1)O)C(C)C", "cid": 18597, "name": "Compound_18597", "mw": 150.22 }, { "smiles": "CC1=C(C(=CC=C1)C(C)C)O", "cid": 18598, "name": "Compound_18598", "mw": 150.22 }, { "smiles": "C(C[C@@H](C(=O)O)N)C[NH3+].C([C@@H](C(=O)[O-])N)C(=O)O", "cid": 18599, "name": "Compound_18599", "mw": 265.27 }, { "smiles": "CCCC[Sn]CCCC.C(CSCSCCC(=O)O)C(=O)O", "cid": 18600, "name": "Compound_18600", "mw": 457.25 }, { "smiles": "C(CSCSCCC(=O)O)C(=O)O", "cid": 18601, "name": "Compound_18601", "mw": 224.3 }, { "smiles": "CCCCC1=NC(=NC(=N1)N)N", "cid": 18602, "name": "Compound_18602", "mw": 167.22 }, { "smiles": "C(C(=C(CO)Br)Br)O", "cid": 18603, "name": "Compound_18603", "mw": 245.9 }, { "smiles": "CCCCCCCCCCCCC1CO1", "cid": 18604, "name": "Compound_18604", "mw": 212.38 }, { "smiles": "CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC", "cid": 18605, "name": "Compound_18605", "mw": 424.75 }, { "smiles": "C1=COC(=C1)C=C(C#N)C#N", "cid": 18606, "name": "Compound_18606", "mw": 144.13 }, { "smiles": "C1=CC(=CC=C1C#CC(=O)O)Cl", "cid": 18607, "name": "Compound_18607", "mw": 180.59 }, { "smiles": "CCOC(=O)NNC(C)C1=CC=CC=C1", "cid": 18608, "name": "Compound_18608", "mw": 208.26 }, { "smiles": "CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC", "cid": 18609, "name": "Compound_18609", "mw": 378.43 }, { "smiles": "CCC(=O)OOC(=O)CC", "cid": 18610, "name": "Compound_18610", "mw": 146.14 }, { "smiles": "CC1=CC(=C(C2=CC(=C(C=C2)N)C)C3=CC(=C(C=C3)N)C)C=CC1=[NH2+].[Cl-]", "cid": 18611, "name": "Compound_18611", "mw": 365.91 }, { "smiles": "CC1=CC(=C(C2=CC(=C(C=C2)N)C)C3=CC(=C(C=C3)N)C)C=CC1=N", "cid": 18612, "name": "Compound_18612", "mw": 329.45 }, { "smiles": "C(=CC=O)C=CC=O", "cid": 18613, "name": "Compound_18613", "mw": 110.11 }, { "smiles": "COC(=O)CCCN", "cid": 18614, "name": "Compound_18614", "mw": 117.15 }, { "smiles": "C(CC(=O)N)CN", "cid": 18615, "name": "Compound_18615", "mw": 102.14 }, { "smiles": "C(#N)C(Br)Br", "cid": 18617, "name": "Compound_18617", "mw": 198.84 }, { "smiles": "C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCCCCCCCCC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]", "cid": 18618, "name": "Compound_18618", "mw": 1077.37 }, { "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O)O", "cid": 18620, "name": "Compound_18620", "mw": 552.66 }, { "smiles": "COP(=O)(OC)OC1=CC=C(C=C1)SC", "cid": 18621, "name": "Compound_18621", "mw": 248.24 }, { "smiles": "C1NC(=O)C(N1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 18622, "name": "Compound_18622", "mw": 238.29 }, { "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)CC(CI)O", "cid": 18624, "name": "Compound_18624", "mw": 352.13 }, { "smiles": "CCC1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C", "cid": 18625, "name": "Compound_18625", "mw": 398.72 }, { "smiles": "CCOC1=CC2=C(C=C1)C(=O)C(=C3C(=O)C4=C(S3)C=C(C=C4)OCC)S2", "cid": 18626, "name": "Compound_18626", "mw": 384.48 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)N)[NH3+].[Br-]", "cid": 18627, "name": "Compound_18627", "mw": 231.09 }, { "smiles": "CC(=NO)C1CC2=CC=CC=C12", "cid": 18628, "name": "Compound_18628", "mw": 161.2 }, { "smiles": "CC(=CC(=O)C)O", "cid": 18630, "name": "Compound_18630", "mw": 100.12 }, { "smiles": "CN1C2=CC=CC=C2C(=C1O)N=O", "cid": 18631, "name": "Compound_18631", "mw": 176.17 }, { "smiles": "CC1C(O1)C", "cid": 18632, "name": "Compound_18632", "mw": 72.11 }, { "smiles": "C(CC(=O)[O-])C(=O)[O-].[Co+2]", "cid": 18633, "name": "Compound_18633", "mw": 175.0 }, { "smiles": "CSCCC=O", "cid": 18635, "name": "Compound_18635", "mw": 104.17 }, { "smiles": "C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "cid": 18636, "name": "Compound_18636", "mw": 459.75 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)C(=O)N", "cid": 18637, "name": "Compound_18637", "mw": 226.15 }, { "smiles": "C(=CC(=O)C(=O)O)C=CO", "cid": 18639, "name": "Compound_18639", "mw": 142.11 }, { "smiles": "CN1C(=O)C2=C3C(=C(C=C2)OC)C=CC=C3C1=O", "cid": 18640, "name": "Compound_18640", "mw": 241.25 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2O)C=CC5=C6C=CC7=C(C6=NC(=C54)C=C3)C(=O)C8=CC=CC=C8C7=O", "cid": 18641, "name": "Compound_18641", "mw": 449.47 }, { "smiles": "CCCN(CCC)CCN=C(N)N", "cid": 18643, "name": "Compound_18643", "mw": 186.3 }, { "smiles": "CCN(CC)CCN=C(N)N", "cid": 18645, "name": "Compound_18645", "mw": 158.25 }, { "smiles": "COC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O", "cid": 18646, "name": "Compound_18646", "mw": 238.24 }, { "smiles": "CCCCC(CCC)C(=O)O", "cid": 18647, "name": "Compound_18647", "mw": 158.24 }, { "smiles": "CCCCCC(CC)C(=O)O", "cid": 18648, "name": "Compound_18648", "mw": 158.24 }, { "smiles": "CCOCN1CCCCC1", "cid": 18649, "name": "Compound_18649", "mw": 143.23 }, { "smiles": "C[C@@]1(CCC2C1(CCC3C2CC[C@H]4C3(CCC(=O)C4)C)C)O", "cid": 18650, "name": "Compound_18650", "mw": 304.47 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC=CC4)C", "cid": 18651, "name": "Compound_18651", "mw": 288.48 }, { "smiles": "COC1=CC(=C(C=C1)OC)CN", "cid": 18652, "name": "Compound_18652", "mw": 167.21 }, { "smiles": "CC(CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)O.Cl", "cid": 18653, "name": "Compound_18653", "mw": 340.68 }, { "smiles": "CC(CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)O", "cid": 18654, "name": "Compound_18654", "mw": 304.22 }, { "smiles": "CCCOC1=CC=C(C=C1)SC2=NC3=CC=CC=C3N2CCN(CC)CC", "cid": 18655, "name": "Compound_18655", "mw": 383.56 }, { "smiles": "CCCNC1=CC=C(C=C1)SC2=NC3=CC=CC=C3N2CCN(CC)CC", "cid": 18656, "name": "Compound_18656", "mw": 382.58 }, { "smiles": "CCC[NH2+]C(C)C(=O)NC1=C(C=C(C=C1C)C(=O)OCCC)C.[O-]Cl(=O)(=O)=O", "cid": 18657, "name": "Compound_18657", "mw": 420.89 }, { "smiles": "CCCNC(C)C(=O)NC1=C(C=C(C=C1C)C(=O)OCCC)C", "cid": 18658, "name": "Compound_18658", "mw": 320.43 }, { "smiles": "C[SiH](C)O[SiH](C)C", "cid": 18659, "name": "Compound_18659", "mw": 134.33 }, { "smiles": "C(C(C(=O)O)(Cl)Cl)Cl", "cid": 18660, "name": "Compound_18660", "mw": 177.41 }, { "smiles": "CC(C)(C)C1=CC(=C(C=C1)O)[N+](=O)[O-]", "cid": 18661, "name": "Compound_18661", "mw": 195.22 }, { "smiles": "CNC(=O)OC1=CC=CC=C1OCC#C", "cid": 18662, "name": "Compound_18662", "mw": 205.21 }, { "smiles": "CC(C1=CC=CC=C1)C(C)(C)O", "cid": 18663, "name": "Compound_18663", "mw": 164.25 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC(=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)C)C.[Cl-]", "cid": 18664, "name": "Compound_18664", "mw": 429.95 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC(=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)C)C", "cid": 18665, "name": "Compound_18665", "mw": 393.49 }, { "smiles": "CNC(=O)OC1=CC=CC=C1C2CCCC2", "cid": 18666, "name": "Compound_18666", "mw": 219.28 }, { "smiles": "C1=CC=C(C=C1)C(=O)C=[N+]=[N-]", "cid": 18667, "name": "Compound_18667", "mw": 146.15 }, { "smiles": "CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.[Br-]", "cid": 18669, "name": "Compound_18669", "mw": 462.65 }, { "smiles": "CCCCC(CC)CCC(CCC(CC)CC)S(=O)(=O)O", "cid": 18672, "name": "Compound_18672", "mw": 320.54 }, { "smiles": "CCCCCC1=NC(=NC(=N1)N)N", "cid": 18673, "name": "Compound_18673", "mw": 181.24 }, { "smiles": "C[NH+](CCN[NH3+])CC1=CC(=CC=C1)OC.[Cl-].[Cl-]", "cid": 18674, "name": "Compound_18674", "mw": 282.22 }, { "smiles": "CN(CCNN)CC1=CC(=CC=C1)OC", "cid": 18675, "name": "Compound_18675", "mw": 209.29 }, { "smiles": "CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)C(=O)C)C[NH+](C)C.[Cl-]", "cid": 18676, "name": "Compound_18676", "mw": 324.81 }, { "smiles": "CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)C(=O)C)CN(C)C", "cid": 18677, "name": "Compound_18677", "mw": 288.35 }, { "smiles": "CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)CC2=CC=CC=C2", "cid": 18678, "name": "Compound_18678", "mw": 296.45 }, { "smiles": "CCCCCCOP(=S)(OCCCCCC)[S-].[K+]", "cid": 18679, "name": "Compound_18679", "mw": 336.54 }, { "smiles": "CCCCCCOP(=S)(OCCCCCC)S", "cid": 18680, "name": "Compound_18680", "mw": 298.45 }, { "smiles": "C1=CC=C(C=C1)C[NH3+].[Cl-]", "cid": 18681, "name": "Compound_18681", "mw": 143.62 }, { "smiles": "CCOP(=S)(OCC)SC", "cid": 18682, "name": "Compound_18682", "mw": 200.26 }, { "smiles": "C[N+](C)(C)N.[I-]", "cid": 18683, "name": "Compound_18683", "mw": 202.04 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)CC(=O)NO", "cid": 18685, "name": "Compound_18685", "mw": 207.27 }, { "smiles": "CCOC(=O)C1CCCCC1", "cid": 18686, "name": "Compound_18686", "mw": 156.22 }, { "smiles": "CC(=C)CC1=CC=CC=C1", "cid": 18687, "name": "Compound_18687", "mw": 132.21 }, { "smiles": "C(C(CO)Cl)C(Cl)(Cl)Cl", "cid": 18688, "name": "Compound_18688", "mw": 211.9 }, { "smiles": "CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C", "cid": 18689, "name": "Compound_18689", "mw": 338.4 }, { "smiles": "COC1=CC2=CC3=CC=CC=C3N=C2C=C1", "cid": 18690, "name": "Compound_18690", "mw": 209.25 }, { "smiles": "CC(C)OC(=O)N(C)C1=CC=CC=C1", "cid": 18691, "name": "Compound_18691", "mw": 193.25 }, { "smiles": "C(C(CO)(CBr)CBr)O", "cid": 18692, "name": "Compound_18692", "mw": 261.94 }, { "smiles": "CCOC(C)C1=CC=CC=C1", "cid": 18693, "name": "Compound_18693", "mw": 150.22 }, { "smiles": "CCN(CC)CCC(=O)C", "cid": 18694, "name": "Compound_18694", "mw": 143.23 }, { "smiles": "CC1=CC=C(C=C1)NC(=O)C(=O)NC2=CC=C(C=C2)C", "cid": 18695, "name": "Compound_18695", "mw": 268.32 }, { "smiles": "CC(C)C1C2=CC=CC=C2C3=CC=CC=C13", "cid": 18696, "name": "Compound_18696", "mw": 208.3 }, { "smiles": "C1CC2=CC=CC=C2N(CC1C3=CC=C(C=C3)Cl)CC4=NC=CN4", "cid": 18697, "name": "Compound_18697", "mw": 337.85 }, { "smiles": "CCCCC1CCCC(=O)O1", "cid": 18698, "name": "Compound_18698", "mw": 156.22 }, { "smiles": "CC(C)(C)CC(C)(C)C(=O)O", "cid": 18699, "name": "Compound_18699", "mw": 158.24 }, { "smiles": "CC(CN1C(=O)CCC2=CC=CC=C21)N3CCCCC3", "cid": 18700, "name": "Compound_18700", "mw": 272.39 }, { "smiles": "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)O)OC)OC", "cid": 18702, "name": "Compound_18702", "mw": 385.42 }, { "smiles": "CC(C(=O)O)OC1=CC=C(C=C1)Cl", "cid": 18703, "name": "Compound_18703", "mw": 200.62 }, { "smiles": "CC(C(=O)O)OC1=CC(=C(C=C1)Cl)Cl", "cid": 18704, "name": "Compound_18704", "mw": 235.07 }, { "smiles": "C1=CC=C(C=C1)C2=C(C=CC=N2)O", "cid": 18705, "name": "Compound_18705", "mw": 171.2 }, { "smiles": "C1=CC(=CC=C1CCCC(=O)O)[NH+](CCCl)CCCl.[Cl-]", "cid": 18706, "name": "Compound_18706", "mw": 340.68 }, { "smiles": "CCN(CC)CCN1C2=CC=CC=C2N=C1OC3=CC=C(C=C3)OCC", "cid": 18707, "name": "Compound_18707", "mw": 353.47 }, { "smiles": "C[NH+](C)CCOC1=CC2=C(C=C1)OCCO2.[Cl-]", "cid": 18708, "name": "Compound_18708", "mw": 259.73 }, { "smiles": "CN(C)CCOC1=CC2=C(C=C1)OCCO2", "cid": 18709, "name": "Compound_18709", "mw": 223.27 }, { "smiles": "CC1=C2C(CC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1)O", "cid": 18710, "name": "Compound_18710", "mw": 284.36 }, { "smiles": "CC(=CC(=O)OCC1=CC=C(C=C1)Cl)OP(=O)(OC)OC", "cid": 18711, "name": "Compound_18711", "mw": 334.69 }, { "smiles": "CC(=C1CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)OC)C)C", "cid": 18712, "name": "Compound_18712", "mw": 316.49 }, { "smiles": "COCCC(C(=O)O)N", "cid": 18713, "name": "Compound_18713", "mw": 133.15 }, { "smiles": "CN1CC2=CC=CC=C2C(C3=CC=CC=C31)CCCN4CCCCC4", "cid": 18715, "name": "Compound_18715", "mw": 334.51 }, { "smiles": "CNCCCC1C2=CC=CC=C2CN(C3=CC=CC=C13)C", "cid": 18717, "name": "Compound_18717", "mw": 280.42 }, { "smiles": "C1CCC(CC1)NCCCN", "cid": 18718, "name": "Compound_18718", "mw": 156.27 }, { "smiles": "CC(CC1=CC=CC=C1)C(C(=O)NN)NC(=O)C", "cid": 18719, "name": "Compound_18719", "mw": 249.31 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)C3=NC4=CC=CC=C4O3", "cid": 18720, "name": "Compound_18720", "mw": 239.23 }, { "smiles": "CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C", "cid": 18721, "name": "Compound_18721", "mw": 396.35 }, { "smiles": "CCC1=C(CC2C3=CC(=C(C=C3CCN2C1)OC)OC)CC4C5=CC(=C(C=C5CC[NH2+]4)OC)OC.[Cl-]", "cid": 18722, "name": "Compound_18722", "mw": 515.09 }, { "smiles": "CC(=O)CC(=O)CC1=CC=CC=C1", "cid": 18723, "name": "Compound_18723", "mw": 176.22 }, { "smiles": "C1CCC(CC1)N2CCCCC2", "cid": 18724, "name": "Compound_18724", "mw": 167.3 }, { "smiles": "CCCCC(CC)COC(=O)C1=CC(=C(C=C1)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC", "cid": 18725, "name": "Compound_18725", "mw": 546.79 }, { "smiles": "CCCC(CC)OC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH+](C)C.[Cl-]", "cid": 18726, "name": "Compound_18726", "mw": 419.99 }, { "smiles": "CCCC(CC)OC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C", "cid": 18727, "name": "Compound_18727", "mw": 383.53 }, { "smiles": "C1CC(C(CC1C(CBr)Br)Br)Br", "cid": 18728, "name": "Compound_18728", "mw": 427.8 }, { "smiles": "C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O", "cid": 18730, "name": "Compound_18730", "mw": 389.39 }, { "smiles": "C1=COC(=C1)C(=O)NN", "cid": 18731, "name": "Compound_18731", "mw": 126.11 }, { "smiles": "C[N+](C)(C)CC(CCl)O.[Cl-]", "cid": 18732, "name": "Compound_18732", "mw": 188.1 }, { "smiles": "CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC(=C)Br", "cid": 18735, "name": "Compound_18735", "mw": 303.16 }, { "smiles": "CC1=CC(=O)O[C@]2(C1)CC3CCC2CN3C", "cid": 18736, "name": "Compound_18736", "mw": 221.3 }, { "smiles": "CCCCCCCCCCCCCC[N+](C)(C)[O-]", "cid": 18739, "name": "Compound_18739", "mw": 257.46 }, { "smiles": "CN1CCN(CC1)CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4", "cid": 18741, "name": "Compound_18741", "mw": 410.95 }, { "smiles": "C[N+]1(CCCCC1)C.[I-]", "cid": 18742, "name": "Compound_18742", "mw": 241.12 }, { "smiles": "C1=CC=C(C=C1)CC(C2=CC=CC=C2)C(=O)O", "cid": 18744, "name": "Compound_18744", "mw": 226.28 }, { "smiles": "CC(C)(C#N)C(C)(C)C#N", "cid": 18745, "name": "Compound_18745", "mw": 136.2 }, { "smiles": "C(=O)([O-])[O-].[Ni+2]", "cid": 18746, "name": "Compound_18746", "mw": 118.7 }, { "smiles": "C1=C(C=C(C(=C1Cl)C#N)Cl)O", "cid": 18747, "name": "Compound_18747", "mw": 188.01 }, { "smiles": "C1=CC(=C(C(=C1O)Cl)C#N)Cl", "cid": 18748, "name": "Compound_18748", "mw": 188.01 }, { "smiles": "C1=C(C=C(C(=C1Cl)O)Cl)C(=O)O", "cid": 18749, "name": "Compound_18749", "mw": 207.01 }, { "smiles": "C1=CC=C2C(=C1)C=NC=C2O", "cid": 18750, "name": "Compound_18750", "mw": 145.16 }, { "smiles": "COC(=O)NS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]", "cid": 18751, "name": "Compound_18751", "mw": 260.23 }, { "smiles": "COC(=O)NS(=O)(=O)C1=CC=C(C=C1)N", "cid": 18752, "name": "Compound_18752", "mw": 230.25 }, { "smiles": "CN(C)CCNC1=NC=NC2=CC=CC=C21", "cid": 18753, "name": "Compound_18753", "mw": 216.29 }, { "smiles": "CCOP(=S)(OCC)[S-].[Na+]", "cid": 18754, "name": "Compound_18754", "mw": 208.22 }, { "smiles": "C1=CC=C(C=C1)CC(C(=O)OCC#N)NC(=O)OCC2=CC=CC=C2", "cid": 18755, "name": "Compound_18755", "mw": 338.36 }, { "smiles": "CC(=CCC=C(C)C=C)C", "cid": 18756, "name": "Compound_18756", "mw": 136.24 }, { "smiles": "C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 18757, "name": "Compound_18757", "mw": 270.34 }, { "smiles": "CC12CCC3C(C1CCC2=NOC)CCC4=C3C=CC(=C4)O", "cid": 18758, "name": "Compound_18758", "mw": 299.41 }, { "smiles": "CC1=C2CC(C3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1)O", "cid": 18759, "name": "Compound_18759", "mw": 284.36 }, { "smiles": "CC1=C2CC(=O)C3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1", "cid": 18760, "name": "Compound_18760", "mw": 282.34 }, { "smiles": "CC1=C2C=CC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1", "cid": 18761, "name": "Compound_18761", "mw": 266.34 }, { "smiles": "CC1=C2CCC3=C2C(=CC4=C3C=C(C5=CC=CC=C54)O)C=C1", "cid": 18762, "name": "Compound_18762", "mw": 284.36 }, { "smiles": "CC1=C(C=CC(=C1)OP(=O)(OC)SC)[N+](=O)[O-]", "cid": 18763, "name": "Compound_18763", "mw": 277.24 }, { "smiles": "CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@](C3CC2)(C)CNCCNC[C@@]4(CCC[C@]5(C4CCC6=C5C=CC(=C6)C(C)C)C)C)C.CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C", "cid": 18764, "name": "Compound_18764", "mw": 931.38 }, { "smiles": "CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@](C3CC2)(C)CNCCNC[C@@]4(CCC[C@]5(C4CCC6=C5C=CC(=C6)C(C)C)C)C)C", "cid": 18765, "name": "Compound_18765", "mw": 596.99 }, { "smiles": "C(CCCCCCBr)CCCCCBr", "cid": 18766, "name": "Compound_18766", "mw": 328.13 }, { "smiles": "CC[N+](C)(CC)CCOCC(CC1CCCO1)CC2=CC=CC3=CC=CC=C32.[I-]", "cid": 18767, "name": "Compound_18767", "mw": 511.49 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[NH3+])CC=C4[C@@]3(CC[C@H](C4)[NH3+])C.[Cl-].[Cl-]", "cid": 18769, "name": "Compound_18769", "mw": 361.4 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N", "cid": 18771, "name": "Compound_18771", "mw": 296.33 }, { "smiles": "CC(C)CC1=CC=C(C=C1)CC(=O)NO", "cid": 18772, "name": "Compound_18772", "mw": 207.27 }, { "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4(C3(CC[C@@H](C4)O)C)O)C", "cid": 18773, "name": "Compound_18773", "mw": 404.68 }, { "smiles": "CC1=CC(=NN1)C2=CC=CC=C2", "cid": 18774, "name": "Compound_18774", "mw": 158.2 }, { "smiles": "CC(=O)OP(=S)(OC)OC", "cid": 18775, "name": "Compound_18775", "mw": 184.15 }, { "smiles": "C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC(=CC=C6)S(=O)(=O)[O-])C=CC=C3S(=O)(=O)[O-].[Na+].[Na+]", "cid": 18776, "name": "Compound_18776", "mw": 681.66 }, { "smiles": "C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC(=CC=C6)S(=O)(=O)O)C=CC=C3S(=O)(=O)O", "cid": 18777, "name": "Compound_18777", "mw": 637.7 }, { "smiles": "CC[C@@H]1[C@H](C[C@@H](O1)N2C(C(C(=O)NC2=O)(F)Br)OC)O", "cid": 18778, "name": "Compound_18778", "mw": 355.16 }, { "smiles": "CC1=C2C=CC3=C(C2=CC=C1)C=CC4=CC=CC=C43", "cid": 18779, "name": "Compound_18779", "mw": 242.32 }, { "smiles": "CC1=C2C(=CC=C1)C=CC3=C2C=CC4=CC=CC=C43", "cid": 18780, "name": "Compound_18780", "mw": 242.32 }, { "smiles": "CC1=CC2=C(C=C1)C=CC3=C2C=CC4=CC=CC=C43", "cid": 18781, "name": "Compound_18781", "mw": 242.32 }, { "smiles": "CC1=CC2=C(C=C1)C3=C(C=C2)C4=CC=CC=C4C=C3", "cid": 18782, "name": "Compound_18782", "mw": 242.32 }, { "smiles": "CCCCCCCCCCCC(=O)N(CC)CC", "cid": 18783, "name": "Compound_18783", "mw": 255.45 }, { "smiles": "CC1=CC2=CC=CC3=C2C4=C(C=CC=C14)C=C3", "cid": 18784, "name": "Compound_18784", "mw": 216.28 }, { "smiles": "CCN(CC)C(=O)C1CCCN(C1)C", "cid": 18785, "name": "Compound_18785", "mw": 198.31 }, { "smiles": "C1=CC=C(C=C1)C2=NC=NN2", "cid": 18786, "name": "Compound_18786", "mw": 145.16 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)N", "cid": 18787, "name": "Compound_18787", "mw": 226.28 }, { "smiles": "CN1CC(=O)N(C1=O)CC(C[Hg]Cl)OC", "cid": 18788, "name": "Compound_18788", "mw": 421.25 }, { "smiles": "COC(CN1C(=O)CNC1=O)C[Hg]Cl", "cid": 18789, "name": "Compound_18789", "mw": 407.22 }, { "smiles": "CN1C(=O)C(NC1=O)CC(C[Hg]Cl)OC", "cid": 18790, "name": "Compound_18790", "mw": 421.25 }, { "smiles": "COC(CC1C(=O)NC(=O)N1)C[Hg]Cl", "cid": 18791, "name": "Compound_18791", "mw": 407.22 }, { "smiles": "COC(CN1CC(=O)NC1=O)C[Hg]Cl", "cid": 18792, "name": "Compound_18792", "mw": 407.22 }, { "smiles": "CCN(CC)C(=O)C1CCCNC1", "cid": 18793, "name": "Compound_18793", "mw": 184.28 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)NC2=NN=C(S2)S(=O)(=O)N", "cid": 18794, "name": "Compound_18794", "mw": 320.38 }, { "smiles": "CC1=CC(=[NH+]C=C1)NC(=O)C(C2=CC=CC=C2)O.[Cl-]", "cid": 18795, "name": "Compound_18795", "mw": 278.74 }, { "smiles": "CC1=CC(=NC=C1)NC(=O)C(C2=CC=CC=C2)O", "cid": 18796, "name": "Compound_18796", "mw": 242.28 }, { "smiles": "CC1=CC(=[NH+]C=C1)NCC(C2=CC=CC=C2)O.[Cl-]", "cid": 18797, "name": "Compound_18797", "mw": 264.76 }, { "smiles": "CC1=CC(=NC=C1)NCC(C2=CC=CC=C2)O", "cid": 18798, "name": "Compound_18798", "mw": 228.3 }, { "smiles": "C1=CC=C(C=C1)CSC2=CC3=C(C=C2)NC=C3CC[NH3+].[Cl-]", "cid": 18799, "name": "Compound_18799", "mw": 318.87 }, { "smiles": "C1=CC=C(C=C1)CSC2=CC3=C(C=C2)NC=C3CCN", "cid": 18800, "name": "Compound_18800", "mw": 282.41 }, { "smiles": "CC(=CCl)CCl", "cid": 18801, "name": "Compound_18801", "mw": 125.0 }, { "smiles": "CC1CN(C(=O)O1)CC(C)O", "cid": 18802, "name": "Compound_18802", "mw": 159.18 }, { "smiles": "CC(=NOCC1=CC=CC=C1)C", "cid": 18803, "name": "Compound_18803", "mw": 163.22 }, { "smiles": "CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CNC", "cid": 18804, "name": "Compound_18804", "mw": 325.45 }, { "smiles": "CCCCC(C)Br", "cid": 18805, "name": "Compound_18805", "mw": 165.07 }, { "smiles": "CCCC(CC)Br", "cid": 18806, "name": "Compound_18806", "mw": 165.07 }, { "smiles": "C1=CC(=CC=C1OC2=C(C=C(C=C2)Cl)O)Cl", "cid": 18807, "name": "Compound_18807", "mw": 255.1 }, { "smiles": "C1=CC=C(C=C1)CCCN[NH3+].C(=O)(C(=O)[O-])O", "cid": 18808, "name": "Compound_18808", "mw": 240.26 }, { "smiles": "C1=CC=C(C=C1)CCCNN", "cid": 18809, "name": "Compound_18809", "mw": 150.22 }, { "smiles": "CCCCCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)C5=CC=C(C=C5)C)C)C", "cid": 18810, "name": "Compound_18810", "mw": 542.87 }, { "smiles": "C1=CC=C(C=C1)COC2=CC=CC=C2CO", "cid": 18811, "name": "Compound_18811", "mw": 214.26 }, { "smiles": "CCCCCCCCC[C@H](CCCCCCCC(=O)O)O", "cid": 18812, "name": "Compound_18812", "mw": 300.48 }, { "smiles": "COC(=CC(=O)O)C=CCCC1=CC2=C(C=C1)OCO2", "cid": 18813, "name": "Compound_18813", "mw": 276.29 }, { "smiles": "C1CC(CC(C1)N)N", "cid": 18814, "name": "Compound_18814", "mw": 114.19 }, { "smiles": "CCCCCCCCCCCCCCCCCCCl", "cid": 18815, "name": "Compound_18815", "mw": 288.95 }, { "smiles": "C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O.[Na+].[Na+]", "cid": 18816, "name": "Compound_18816", "mw": 368.15 }, { "smiles": "C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O", "cid": 18817, "name": "Compound_18817", "mw": 324.18 }, { "smiles": "CC(C)C12CCC(=C)C1C2", "cid": 18818, "name": "Compound_18818", "mw": 136.24 }, { "smiles": "CO[Si](CCC1CCC2C(C1)O2)(OC)OC", "cid": 18819, "name": "Compound_18819", "mw": 246.38 }, { "smiles": "C1=CC2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 18820, "name": "Compound_18820", "mw": 298.81 }, { "smiles": "CCC1(COCOC1)CC", "cid": 18821, "name": "Compound_18821", "mw": 144.21 }, { "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])C=C(C(=O)O2)C3=CC=NC=C3", "cid": 18822, "name": "Compound_18822", "mw": 268.23 }, { "smiles": "C1=CC2=C(C=C1N)C=C(C(=O)O2)C3=CC=NC=C3", "cid": 18823, "name": "Compound_18823", "mw": 238.25 }, { "smiles": "C1=CC=NC(=C1)C2=CC3=C(C=CC(=C3)[N+](=O)[O-])OC2=O", "cid": 18824, "name": "Compound_18824", "mw": 268.23 }, { "smiles": "CC(C1=CC=C(C=C1)Cl)O", "cid": 18825, "name": "Compound_18825", "mw": 156.61 }, { "smiles": "C1CCCCC(=O)OCCCCCOCCCC1", "cid": 18826, "name": "Compound_18826", "mw": 256.39 }, { "smiles": "CCCCCC(C=C)O", "cid": 18827, "name": "Compound_18827", "mw": 128.21 }, { "smiles": "CC=C1CCC(=O)O1", "cid": 18828, "name": "Compound_18828", "mw": 112.13 }, { "smiles": "CC(CO)C(=O)C", "cid": 18829, "name": "Compound_18829", "mw": 102.13 }, { "smiles": "C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN)C(=O)NCC(=O)N", "cid": 18830, "name": "Compound_18830", "mw": 1042.21 }, { "smiles": "C1(=NC(=NC(=N1)Cl)N)N", "cid": 18831, "name": "Compound_18831", "mw": 145.55 }, { "smiles": "CCC(=O)OC1(CCCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3", "cid": 18832, "name": "Compound_18832", "mw": 351.49 }, { "smiles": "CC1=C(C(=C(N=C1C(=O)OC)C2=NC3=C(C=C2)C(=O)C(=C(C3=O)N)OC)N)C4=C(C(=C(C=C4)OC)OC)O", "cid": 18834, "name": "Compound_18834", "mw": 520.5 }, { "smiles": "CCN(C(C)(C)C)N=O", "cid": 18835, "name": "Compound_18835", "mw": 130.19 }, { "smiles": "CC(C)C(CCCN(C)C)(C#N)C1=CC=CC2=CC=CC=C21", "cid": 18836, "name": "Compound_18836", "mw": 294.44 }, { "smiles": "CN(C)CCCC(C#N)C1=CC=CC2=CC=CC=C21", "cid": 18837, "name": "Compound_18837", "mw": 252.36 }, { "smiles": "CCCCCCC(=O)NC", "cid": 18838, "name": "Compound_18838", "mw": 143.23 }, { "smiles": "CNC(=O)C1=CC=CC2=CC=CC=C21", "cid": 18839, "name": "Compound_18839", "mw": 185.23 }, { "smiles": "C1CCC(C1)C(=O)O", "cid": 18840, "name": "Compound_18840", "mw": 114.14 }, { "smiles": "CCCCCCCCCCCCCCCCCCN(C(CC(=O)[O-])C(=O)[O-])C(=O)C(CC(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", "cid": 18841, "name": "Compound_18841", "mw": 653.65 }, { "smiles": "CCCCCCCCCCCCCCCCCCN(C(CC(=O)O)C(=O)O)C(=O)C(CC(=O)O)S(=O)(=O)O", "cid": 18842, "name": "Compound_18842", "mw": 565.73 }, { "smiles": "CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.[Cl-]", "cid": 18843, "name": "Compound_18843", "mw": 418.19 }, { "smiles": "C1=CC(=C(C(=C1Cl)C(=O)O)O)Cl", "cid": 18844, "name": "Compound_18844", "mw": 207.01 }, { "smiles": "C(=O)[C@H]([C@@H]([C@H]([C@@H](C(=O)O)O)O)O)O", "cid": 18845, "name": "Compound_18845", "mw": 194.14 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC.C(=CC(=O)O)C(=O)O", "cid": 18846, "name": "Compound_18846", "mw": 430.53 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC", "cid": 18847, "name": "Compound_18847", "mw": 314.45 }, { "smiles": "CCCC(C)C=C", "cid": 18848, "name": "Compound_18848", "mw": 98.19 }, { "smiles": "CC=CCC(C)C", "cid": 18849, "name": "Compound_18849", "mw": 98.19 }, { "smiles": "CCC(=C)C=C", "cid": 18850, "name": "Compound_18850", "mw": 82.15 }, { "smiles": "CCC(C)C(=C)C", "cid": 18851, "name": "Compound_18851", "mw": 98.19 }, { "smiles": "CCC(C)(C)C=C", "cid": 18852, "name": "Compound_18852", "mw": 98.19 }, { "smiles": "CC(C)CC=C(C)C", "cid": 18853, "name": "Compound_18853", "mw": 112.22 }, { "smiles": "C(C(C(CCl)Cl)Cl)Cl", "cid": 18854, "name": "Compound_18854", "mw": 195.9 }, { "smiles": "CCCCN(C)CCCC", "cid": 18855, "name": "Compound_18855", "mw": 143.27 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)NC=O", "cid": 18856, "name": "Compound_18856", "mw": 179.26 }, { "smiles": "C[N+]1(C2CCCC1CN(C2)CCCCN3CC4CCCC(C3)[N+]4(C)C)C.[I-].[I-]", "cid": 18857, "name": "Compound_18857", "mw": 618.43 }, { "smiles": "CC[NH+](CC)CCCOC(=O)C(CC1=CC=CC2=CC=CC=C21)CC3=CC=CO3.C(=O)(C(=O)[O-])O", "cid": 18859, "name": "Compound_18859", "mw": 483.56 }, { "smiles": "CCN(CC)CCCOC(=O)C(CC1=CC=CC2=CC=CC=C21)CC3=CC=CO3", "cid": 18860, "name": "Compound_18860", "mw": 393.53 }, { "smiles": "CC[NH+](CC)CCCCOC(=O)C(CC1=CC=CC2=CC=CC=C21)CC3=CC=CO3.C(=O)(C(=O)[O-])O", "cid": 18861, "name": "Compound_18861", "mw": 497.59 }, { "smiles": "CCN(CC)CCCCOC(=O)C(CC1=CC=CC2=CC=CC=C21)CC3=CC=CO3", "cid": 18862, "name": "Compound_18862", "mw": 407.55 }, { "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])[As]=O", "cid": 18863, "name": "Compound_18863", "mw": 213.02 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NN", "cid": 18864, "name": "Compound_18864", "mw": 209.25 }, { "smiles": "C1=CC(=CC2=NC3=C(C=C21)C=C(C=C3)N)N", "cid": 18865, "name": "Compound_18865", "mw": 209.25 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC(=CC3=N2)Cl)N", "cid": 18866, "name": "Compound_18866", "mw": 228.68 }, { "smiles": "COC1=CC2=C(C3=CC=CC=C3N=C2C=C1)N", "cid": 18867, "name": "Compound_18867", "mw": 224.26 }, { "smiles": "CC(=NNC(=O)C1=CC=CC=C1)C", "cid": 18868, "name": "Compound_18868", "mw": 176.22 }, { "smiles": "CC(C)NNC(=O)C1=CC=CC=C1", "cid": 18869, "name": "Compound_18869", "mw": 178.24 }, { "smiles": "CN(C)C(=O)NC1=CC=C(C=C1)Br", "cid": 18870, "name": "Compound_18870", "mw": 243.1 }, { "smiles": "C([C@H]([C@@H](C(=O)C(=O)C(=O)O)O)O)O", "cid": 18871, "name": "Compound_18871", "mw": 192.12 }, { "smiles": "CC[NH+]1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC.[Cl-]", "cid": 18872, "name": "Compound_18872", "mw": 403.95 }, { "smiles": "CCN1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC", "cid": 18873, "name": "Compound_18873", "mw": 367.49 }, { "smiles": "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3S2)O", "cid": 18874, "name": "Compound_18874", "mw": 227.29 }, { "smiles": "CCC[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", "cid": 18875, "name": "Compound_18875", "mw": 391.94 }, { "smiles": "CCCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", "cid": 18876, "name": "Compound_18876", "mw": 355.48 }, { "smiles": "C1=CC=C(C=C1)C[NH2+]CC[NH2+]CC2=CC=CC=C2.[Cl-].[Cl-]", "cid": 18877, "name": "Compound_18877", "mw": 313.27 }, { "smiles": "C1CNCCC1OC2=CC=CC=C2", "cid": 18878, "name": "Compound_18878", "mw": 177.25 }, { "smiles": "CC[C@]1(CN2CCC1C[C@@]2(C)[C@@H](C3=C4C=C(C=CC4=NC=C3)OCC)O)C.Cl", "cid": 18879, "name": "Compound_18879", "mw": 404.98 }, { "smiles": "CC[C@]1(CN2CCC1C[C@@]2(C)[C@@H](C3=C4C=C(C=CC4=NC=C3)OCC)O)C", "cid": 18880, "name": "Compound_18880", "mw": 368.52 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NO", "cid": 18881, "name": "Compound_18881", "mw": 283.24 }, { "smiles": "CN(C)CC1=CNC2=C1C=C(C=C2)[N+](=O)[O-]", "cid": 18882, "name": "Compound_18882", "mw": 219.24 }, { "smiles": "CCCN(CCC)CC1=CNC2=C1C=C(C=C2)[N+](=O)[O-]", "cid": 18883, "name": "Compound_18883", "mw": 275.35 }, { "smiles": "CCCCN(CCCC)CC1=CNC2=C1C=C(C=C2)[N+](=O)[O-]", "cid": 18884, "name": "Compound_18884", "mw": 303.41 }, { "smiles": "C1CCN(CC1)CC2=CNC3=C2C=C(C=C3)[N+](=O)[O-]", "cid": 18885, "name": "Compound_18885", "mw": 259.31 }, { "smiles": "C1COCCN1CC2=CNC3=C2C=C(C=C3)[N+](=O)[O-]", "cid": 18886, "name": "Compound_18886", "mw": 261.28 }, { "smiles": "CN1CCN(CC1)CC2=CNC3=C2C=C(C=C3)[N+](=O)[O-]", "cid": 18887, "name": "Compound_18887", "mw": 274.32 }, { "smiles": "C1CN(CCN1CC2=CC=CC=C2)CC3=CNC4=C3C=C(C=C4)[N+](=O)[O-]", "cid": 18888, "name": "Compound_18888", "mw": 350.42 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)CC2=CNC3=C2C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4.[Cl-]", "cid": 18889, "name": "Compound_18889", "mw": 443.93 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CC2=CNC3=C2C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4", "cid": 18890, "name": "Compound_18890", "mw": 407.47 }, { "smiles": "CN(C)CC1=CNC2=C1C=C(C=C2)N", "cid": 18891, "name": "Compound_18891", "mw": 189.26 }, { "smiles": "C1CCN(C1)CC2=CNC3=C2C=C(C=C3)N", "cid": 18892, "name": "Compound_18892", "mw": 215.3 }, { "smiles": "C1CCN(CC1)CC2=CNC3=C2C=C(C=C3)N", "cid": 18893, "name": "Compound_18893", "mw": 229.33 }, { "smiles": "C1CN(CCN1CC2=CC=CC=C2)CC3=CNC4=C3C=C(C=C4)N", "cid": 18894, "name": "Compound_18894", "mw": 320.44 }, { "smiles": "C[C@@]1(CCC2C1(CCC3C2CCC4=C(C(=O)CCC34)Cl)C)O", "cid": 18896, "name": "Compound_18896", "mw": 322.88 }, { "smiles": "C(C1[C@@H](C(C([C@H](O1)O)N)O)O)O", "cid": 18897, "name": "Compound_18897", "mw": 179.17 }, { "smiles": "CC(=O)C1=C(C=CO1)O", "cid": 18898, "name": "Compound_18898", "mw": 126.11 }, { "smiles": "C1CCC(C1)OC(=O)NC2=CC=CC=C2", "cid": 18899, "name": "Compound_18899", "mw": 205.26 }, { "smiles": "CCC(C(C1=CC(=C(C=C1)O)O)O)N.Cl", "cid": 18900, "name": "Compound_18900", "mw": 233.7 }, { "smiles": "C[Si]1(O[Si](O[Si](O1)(C)C2=CC=CC=C2)(C)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 18901, "name": "Compound_18901", "mw": 408.68 }, { "smiles": "CN1C=C(C2=CC=CC=C21)CCC3=CC=[N+](C=C3)CCC[N+](C)(C)C.[OH-].[OH-]", "cid": 18903, "name": "Compound_18903", "mw": 371.53 }, { "smiles": "C[NH2+]C.C1=CC(=C(C(=C1Cl)C(=O)[O-])Cl)Cl", "cid": 18905, "name": "Compound_18905", "mw": 270.54 }, { "smiles": "COCCCNC1=NC(=NC(=N1)Cl)NCCCOC", "cid": 18906, "name": "Compound_18906", "mw": 289.77 }, { "smiles": "C1=CC=C(C=C1)COC(=O)NO", "cid": 18907, "name": "Compound_18907", "mw": 167.16 }, { "smiles": "C1=CC=C(C=C1)OP(Cl)Cl", "cid": 18908, "name": "Compound_18908", "mw": 194.98 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)O)O", "cid": 18909, "name": "Compound_18909", "mw": 179.0 }, { "smiles": "CN1C2CCCC1CNC2.Cl.Cl", "cid": 18910, "name": "Compound_18910", "mw": 213.15 }, { "smiles": "CN1C2CCCC1CNC2", "cid": 18911, "name": "Compound_18911", "mw": 140.23 }, { "smiles": "CC1CC2CN(CC(C1)N2)C.Cl.Cl", "cid": 18912, "name": "Compound_18912", "mw": 227.18 }, { "smiles": "CC1CC2CN(CC(C1)N2)C", "cid": 18913, "name": "Compound_18913", "mw": 154.26 }, { "smiles": "CN(C)C(=S)SC1=NC2=CC=CC=C2S1", "cid": 18914, "name": "Compound_18914", "mw": 254.41 }, { "smiles": "CCOC(=O)CCCCCCCC=O", "cid": 18915, "name": "Compound_18915", "mw": 200.28 }, { "smiles": "C1=CC(=C(C=C1Cl)NC(=O)CF)Cl", "cid": 18916, "name": "Compound_18916", "mw": 222.05 }, { "smiles": "C1=CC=C(C(=C1)NC(=O)CF)[N+](=O)[O-]", "cid": 18917, "name": "Compound_18917", "mw": 198.15 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])NC(=O)CF", "cid": 18918, "name": "Compound_18918", "mw": 198.15 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)OCCO", "cid": 18919, "name": "Compound_18919", "mw": 243.17 }, { "smiles": "CCCNN1CCCCCC1", "cid": 18920, "name": "Compound_18920", "mw": 156.27 }, { "smiles": "C1=CSC(=C1)I", "cid": 18921, "name": "Compound_18921", "mw": 210.04 }, { "smiles": "CC1=NC=NC=C1", "cid": 18922, "name": "Compound_18922", "mw": 94.12 }, { "smiles": "C1=CC=C(C=C1)C2=NC=NC=C2", "cid": 18923, "name": "Compound_18923", "mw": 156.19 }, { "smiles": "CC(=O)C1=CC(=C(C=C1)OCCCCN2CCN(CC2)C3=CC=CC=C3)OC.Cl", "cid": 18924, "name": "Compound_18924", "mw": 418.97 }, { "smiles": "CC(=O)C1=CC(=C(C=C1)OCCCCN2CCN(CC2)C3=CC=CC=C3)OC", "cid": 18925, "name": "Compound_18925", "mw": 382.5 }, { "smiles": "CCNC1=NC(=NC(=N1)Cl)Cl", "cid": 18926, "name": "Compound_18926", "mw": 193.04 }, { "smiles": "CCC[Pb](CCC)(CCC)CCC", "cid": 18927, "name": "Compound_18927", "mw": 379.56 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=C(C(=C(C=C5C=C4)S(=O)(=O)[O-])N=NC6=CC=C(C=C6)NCC=O)O)S(=O)(=O)[O-].[Na+].[Na+]", "cid": 18928, "name": "Compound_18928", "mw": 813.74 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=C(C(=C(C=C5C=C4)S(=O)(=O)O)N=NC6=CC=C(C=C6)NCC=O)O)S(=O)(=O)O", "cid": 18929, "name": "Compound_18929", "mw": 769.77 }, { "smiles": "COC1=CC=CC=C1OCCN[NH3+].[Cl-]", "cid": 18930, "name": "Compound_18930", "mw": 218.68 }, { "smiles": "COC1=CC=CC=C1OCCNN", "cid": 18931, "name": "Compound_18931", "mw": 182.22 }, { "smiles": "CC1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2", "cid": 18932, "name": "Compound_18932", "mw": 216.28 }, { "smiles": "C1=CC2=C(C=C1[NH3+])C(=O)NC(O2)CCCl.[Cl-]", "cid": 18933, "name": "Compound_18933", "mw": 263.12 }, { "smiles": "C1=CC2=C(C=C1N)C(=O)NC(O2)CCCl", "cid": 18934, "name": "Compound_18934", "mw": 226.66 }, { "smiles": "CC(C)C1=CC=C(C=C1)C(C)(C)O", "cid": 18935, "name": "Compound_18935", "mw": 178.27 }, { "smiles": "CCCCCCCCCCCCCCCCCCC=C", "cid": 18936, "name": "Compound_18936", "mw": 280.54 }, { "smiles": "CCCCCCCC#C", "cid": 18937, "name": "Compound_18937", "mw": 124.23 }, { "smiles": "CC(CCO)CC(C)(C)C", "cid": 18938, "name": "Compound_18938", "mw": 144.26 }, { "smiles": "CC1C2=CC=CC=C2C(=O)O1", "cid": 18939, "name": "Compound_18939", "mw": 148.16 }, { "smiles": "CCC1=CC=C(C=C1)C=C", "cid": 18940, "name": "Compound_18940", "mw": 132.21 }, { "smiles": "CCOP(=S)(OCC)[S-].[K+]", "cid": 18941, "name": "Compound_18941", "mw": 224.33 }, { "smiles": "CN1C(=O)COC(=O)C2=C1C=CC(=C2)Cl", "cid": 18942, "name": "Compound_18942", "mw": 225.63 }, { "smiles": "CC(=O)C=CC1=CC=C(O1)[N+](=O)[O-]", "cid": 18943, "name": "Compound_18943", "mw": 181.15 }, { "smiles": "CC(=NNC(=O)N)C=CC1=CC=C(O1)[N+](=O)[O-]", "cid": 18944, "name": "Compound_18944", "mw": 238.2 }, { "smiles": "C1=CC(=C(C=C1F)CC#N)[N+](=O)[O-]", "cid": 18945, "name": "Compound_18945", "mw": 180.14 }, { "smiles": "C1=CC(=CC=C1C(=O)C(=O)C2=CC=C(C=C2)Cl)Cl", "cid": 18946, "name": "Compound_18946", "mw": 279.12 }, { "smiles": "CS(=O)(=O)OCCC[NH2+]CCCOS(=O)(=O)C.[Cl-]", "cid": 18948, "name": "Compound_18948", "mw": 325.84 }, { "smiles": "CS(=O)(=O)OCCCNCCCOS(=O)(=O)C", "cid": 18949, "name": "Compound_18949", "mw": 289.38 }, { "smiles": "C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O", "cid": 18950, "name": "Compound_18950", "mw": 180.16 }, { "smiles": "C1=CC=C(C=C1)CN=C(N)NN", "cid": 18952, "name": "Compound_18952", "mw": 164.21 }, { "smiles": "C1=CC=C(C=C1)CN=C(N)NN=CC2=CC=CC=C2", "cid": 18953, "name": "Compound_18953", "mw": 252.32 }, { "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+].[NH4+]", "cid": 18954, "name": "Compound_18954", "mw": 243.22 }, { "smiles": "C1CC(C2=CC=CC=C2C1)[NH3+].[Cl-]", "cid": 18955, "name": "Compound_18955", "mw": 183.68 }, { "smiles": "COCCOC1=CC(=CC=C1)S(=O)(=O)NC2=NC=CC=N2", "cid": 18957, "name": "Compound_18957", "mw": 309.35 }, { "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CCCC(=O)N", "cid": 18958, "name": "Compound_18958", "mw": 232.24 }, { "smiles": "C/C=C/CC(C1=CC=CC2=CC=CC=C21)C(=O)O", "cid": 18960, "name": "Compound_18960", "mw": 240.3 }, { "smiles": "CC1=C(C2=CC=CC=C2C=C1)C(CC3=CC=CO3)C(=O)O", "cid": 18961, "name": "Compound_18961", "mw": 280.32 }, { "smiles": "CC1=C(C(=CC=C1)N=CN(C)C)C", "cid": 18962, "name": "Compound_18962", "mw": 176.26 }, { "smiles": "CC1=CC(=C(C=C1[N+](=O)[O-])C)N", "cid": 18963, "name": "Compound_18963", "mw": 166.18 }, { "smiles": "CC(=O)C1CCCO1", "cid": 18965, "name": "Compound_18965", "mw": 114.14 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCC[NH+]3CCOCC3)C4=CC=CC=C4.[Cl-]", "cid": 18966, "name": "Compound_18966", "mw": 429.9 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCOCC3)C4=CC=CC=C4", "cid": 18967, "name": "Compound_18967", "mw": 393.44 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCC[NH+](C)C)C3=CC=CC=C3.[Cl-]", "cid": 18968, "name": "Compound_18968", "mw": 387.86 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN(C)C)C3=CC=CC=C3", "cid": 18969, "name": "Compound_18969", "mw": 351.4 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=CC2=C1OC(=C(C2=O)C)C3=CC=CC=C3.[Cl-]", "cid": 18970, "name": "Compound_18970", "mw": 415.92 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=CC2=C1OC(=C(C2=O)C)C3=CC=CC=C3", "cid": 18971, "name": "Compound_18971", "mw": 379.46 }, { "smiles": "CCC[NH+](CCC)CCOC(=O)C1=CC=CC2=C1OC(=C(C2=O)C)C3=CC=CC=C3.[Cl-]", "cid": 18972, "name": "Compound_18972", "mw": 443.97 }, { "smiles": "CCCN(CCC)CCOC(=O)C1=CC=CC2=C1OC(=C(C2=O)C)C3=CC=CC=C3", "cid": 18973, "name": "Compound_18973", "mw": 407.51 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCC[NH+](C(C)C)C(C)C)C3=CC=CC=C3.[Cl-]", "cid": 18974, "name": "Compound_18974", "mw": 443.97 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN(C(C)C)C(C)C)C3=CC=CC=C3", "cid": 18975, "name": "Compound_18975", "mw": 407.51 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCC[NH+](C)C)C3=CC=CC=C3.[Cl-]", "cid": 18976, "name": "Compound_18976", "mw": 401.89 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCCN(C)C)C3=CC=CC=C3", "cid": 18977, "name": "Compound_18977", "mw": 365.43 }, { "smiles": "CC[NH+](CC)CCCOC(=O)C1=CC=CC2=C1OC(=C(C2=O)C)C3=CC=CC=C3.[Cl-]", "cid": 18978, "name": "Compound_18978", "mw": 429.94 }, { "smiles": "CCN(CC)CCCOC(=O)C1=CC=CC2=C1OC(=C(C2=O)C)C3=CC=CC=C3", "cid": 18979, "name": "Compound_18979", "mw": 393.48 }, { "smiles": "C1=CC=C2C(=C1)C(=NC2=N)N", "cid": 18980, "name": "Compound_18980", "mw": 145.16 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])O", "cid": 18981, "name": "Compound_18981", "mw": 338.28 }, { "smiles": "C12=NO[N+](=C1C3=NO[N+](=C3C4=NO[N+](=C24)[O-])[O-])[O-]", "cid": 18982, "name": "Compound_18982", "mw": 252.1 }, { "smiles": "CCCN1C(=O)CCC1=O", "cid": 18983, "name": "Compound_18983", "mw": 141.17 }, { "smiles": "CCCCN1CCCC1=O", "cid": 18984, "name": "Compound_18984", "mw": 141.21 }, { "smiles": "C1CCN=C(C1)C2=CN=CC=C2", "cid": 18985, "name": "Compound_18985", "mw": 160.22 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CC(=O)O", "cid": 18986, "name": "Compound_18986", "mw": 205.21 }, { "smiles": "C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)C4C(=O)N(N(C4=O)C5=CC=CC=C5)C6=CC=CC=C6", "cid": 18987, "name": "Compound_18987", "mw": 502.53 }, { "smiles": "CN(C)C(=O)N(C)N=O", "cid": 18988, "name": "Compound_18988", "mw": 131.13 }, { "smiles": "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)[O-]", "cid": 18989, "name": "Compound_18989", "mw": 504.29 }, { "smiles": "CN(C)C1=C(C=C(C=C1[N+](=O)[O-])N2C(=O)C=CC2=O)[N+](=O)[O-]", "cid": 18990, "name": "Compound_18990", "mw": 306.23 }, { "smiles": "COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)N", "cid": 18991, "name": "Compound_18991", "mw": 357.41 }, { "smiles": "CN1C=NC(=O)C2=CC=CC=C21", "cid": 18992, "name": "Compound_18992", "mw": 160.18 }, { "smiles": "CC1(C(=O)N(C(=O)N1)CC(C[Hg]Cl)OC)C", "cid": 18993, "name": "Compound_18993", "mw": 435.27 }, { "smiles": "CCCCCCOCC(COC1=CC=CC=C1C(=O)O)O", "cid": 18995, "name": "Compound_18995", "mw": 296.36 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC(=C(C=C2)Cl)Cl", "cid": 18996, "name": "Compound_18996", "mw": 330.25 }, { "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)Cl", "cid": 18997, "name": "Compound_18997", "mw": 181.58 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)N)Cl)Cl", "cid": 18998, "name": "Compound_18998", "mw": 230.91 }, { "smiles": "COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)O)N)OC)OC", "cid": 18999, "name": "Compound_18999", "mw": 343.38 }, { "smiles": "C[C@@]1(CCC2C1(CCC3C2CC[C@@H]4C3(CC[C@H](C4)OC)C)C)O", "cid": 19000, "name": "Compound_19000", "mw": 320.52 }, { "smiles": "C(C(C(CS)O)O)S", "cid": 19001, "name": "Compound_19001", "mw": 154.26 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(=O)OC", "cid": 19002, "name": "Compound_19002", "mw": 251.33 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3(CCCCC3)N)C(=O)O)C", "cid": 19003, "name": "Compound_19003", "mw": 341.43 }, { "smiles": "C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Br-]", "cid": 19004, "name": "Compound_19004", "mw": 432.36 }, { "smiles": "C(=O)([O-])[O-].[Zn+2]", "cid": 19005, "name": "Compound_19005", "mw": 125.4 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)C2=CC=CC=C2.[I-]", "cid": 19006, "name": "Compound_19006", "mw": 459.41 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.[I-]", "cid": 19008, "name": "Compound_19008", "mw": 475.41 }, { "smiles": "CN1C(=O)CN=C(C2=C1C=CC(=C2)C#N)C3=CC=CC=C3", "cid": 19011, "name": "Compound_19011", "mw": 275.31 }, { "smiles": "C1=CC(=CC=C1N)OC2=CC=C(C=C2)OC3=CC=C(C=C3)N", "cid": 19012, "name": "Compound_19012", "mw": 292.34 }, { "smiles": "CC(=O)OCC=CCCCC=C", "cid": 19013, "name": "Compound_19013", "mw": 168.24 }, { "smiles": "C1=CN=C2C(=C(C(=C(C2=N1)Cl)Cl)Cl)Cl", "cid": 19014, "name": "Compound_19014", "mw": 267.93 }, { "smiles": "C1CC(C1(C#N)Cl)(C#N)Cl", "cid": 19015, "name": "Compound_19015", "mw": 175.02 }, { "smiles": "C1=CC=C(C=C1)P(=S)(Cl)Cl", "cid": 19016, "name": "Compound_19016", "mw": 211.05 }, { "smiles": "CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O", "cid": 19017, "name": "Compound_19017", "mw": 406.87 }, { "smiles": "C[N+](C)(CCCOS(=O)(=O)C)CCCOS(=O)(=O)C.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 19018, "name": "Compound_19018", "mw": 610.6 }, { "smiles": "CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O.Cl", "cid": 19020, "name": "Compound_19020", "mw": 507.98 }, { "smiles": "CC(=NNC(=O)N)CCC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 19021, "name": "Compound_19021", "mw": 250.26 }, { "smiles": "CCCCCCCCCCCCCCCCCBr", "cid": 19022, "name": "Compound_19022", "mw": 319.37 }, { "smiles": "CC(=O)C(CC=C)C(=O)C", "cid": 19023, "name": "Compound_19023", "mw": 140.18 }, { "smiles": "CC(C)C(C1=CC=CC=C1)C(=O)O", "cid": 19024, "name": "Compound_19024", "mw": 178.23 }, { "smiles": "C1COC(C1Cl)Cl", "cid": 19025, "name": "Compound_19025", "mw": 141.0 }, { "smiles": "C1CNCCC1CC2=CNC3=CC=CC=C32", "cid": 19026, "name": "Compound_19026", "mw": 214.31 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CC3CCNCC3", "cid": 19027, "name": "Compound_19027", "mw": 244.34 }, { "smiles": "C1CN(CCC1CC2=CNC3=CC=CC=C32)CCC4=CC=CC=C4", "cid": 19028, "name": "Compound_19028", "mw": 318.46 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CC3CCN(CC3)CCC4=CC=CC=C4", "cid": 19029, "name": "Compound_19029", "mw": 348.49 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CC3CC[NH+](CC3)CC4=CC=CC=C4.[Cl-]", "cid": 19030, "name": "Compound_19030", "mw": 370.92 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CC3CCN(CC3)CC4=CC=CC=C4", "cid": 19031, "name": "Compound_19031", "mw": 334.46 }, { "smiles": "CN1C=C(C2=CC=CC=C21)CC3CCN(CC3)CCC4=CC=CC=C4", "cid": 19032, "name": "Compound_19032", "mw": 332.49 }, { "smiles": "C1CN(CC2=CC=CC=C21)CCC(C3=CC=CC=C3)(C4=CC=CC=C4)O", "cid": 19033, "name": "Compound_19033", "mw": 343.47 }, { "smiles": "CC(CN1CCC2=CC=CC=C2C1)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", "cid": 19034, "name": "Compound_19034", "mw": 357.5 }, { "smiles": "CC1=CC2=C(C=C1)C=CC3=CC4=CC=CC=C4N=C32", "cid": 19035, "name": "Compound_19035", "mw": 243.31 }, { "smiles": "CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(NN(C5=O)C6=CC=CC=C6)C)Cl)Cl", "cid": 19036, "name": "Compound_19036", "mw": 623.5 }, { "smiles": "CCCCCCCCCCCCOS(=O)(=O)O.CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O", "cid": 19037, "name": "Compound_19037", "mw": 1056.4 }, { "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O", "cid": 19038, "name": "Compound_19038", "mw": 790.0 }, { "smiles": "CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I", "cid": 19039, "name": "Compound_19039", "mw": 1530.19 }, { "smiles": "CCCC(CC=C)O", "cid": 19040, "name": "Compound_19040", "mw": 114.19 }, { "smiles": "CC(C)CCC(C)(C)C", "cid": 19041, "name": "Compound_19041", "mw": 128.26 }, { "smiles": "C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C", "cid": 19042, "name": "Compound_19042", "mw": 298.29 }, { "smiles": "CC1=C2C(=CC=C1)C(CO2)[NH2+]C(=N)N.[N+](=O)([O-])[O-]", "cid": 19044, "name": "Compound_19044", "mw": 254.25 }, { "smiles": "CC1=C2C(=CC=C1)C(CO2)N=C(N)N", "cid": 19045, "name": "Compound_19045", "mw": 191.23 }, { "smiles": "CN1C2CCCC1CN(C2)CCCN(C)C.Cl.Cl.Cl", "cid": 19046, "name": "Compound_19046", "mw": 334.76 }, { "smiles": "CN1C2CCCC1CN(C2)CCCN(C)C", "cid": 19047, "name": "Compound_19047", "mw": 225.38 }, { "smiles": "C1CSC2=CC=CC=C2C1=O", "cid": 19048, "name": "Compound_19048", "mw": 164.23 }, { "smiles": "C1CCN(CC1)CCCN", "cid": 19049, "name": "Compound_19049", "mw": 142.25 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])N=C=S", "cid": 19050, "name": "Compound_19050", "mw": 180.19 }, { "smiles": "CC(=O)N(C)N", "cid": 19051, "name": "Compound_19051", "mw": 88.11 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])N)Cl)[N+](=O)[O-]", "cid": 19052, "name": "Compound_19052", "mw": 217.57 }, { "smiles": "CC(C)C[Sn](CC(C)C)(CC(C)C)CC(C)C", "cid": 19053, "name": "Compound_19053", "mw": 347.18 }, { "smiles": "CC1=C2C(=CC=C1)CN(CO2)C", "cid": 19054, "name": "Compound_19054", "mw": 163.22 }, { "smiles": "C1=CN(C=CC1=N)O", "cid": 19055, "name": "Compound_19055", "mw": 110.12 }, { "smiles": "CC(=O)[C@]1(CCC2C1(CCC3C2C[C@@H](C4=CC(=O)CCC34C)F)C)Br", "cid": 19056, "name": "Compound_19056", "mw": 411.36 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)NN", "cid": 19057, "name": "Compound_19057", "mw": 162.19 }, { "smiles": "C(=CC(=O)NN)C(=O)NN", "cid": 19058, "name": "Compound_19058", "mw": 144.13 }, { "smiles": "CCCCCCCCCCCCCCCCOP(=O)(O)O", "cid": 19059, "name": "Compound_19059", "mw": 322.43 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCC2CCCO2)C3=CC=CC=C3", "cid": 19060, "name": "Compound_19060", "mw": 331.46 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCCCCC2CCCO2)C3=CC=CC=C3", "cid": 19061, "name": "Compound_19061", "mw": 373.54 }, { "smiles": "COC1=C(C=CC(=C1)N=NC2=CC=CC=C2)N", "cid": 19062, "name": "Compound_19062", "mw": 227.27 }, { "smiles": "CC(C)NNC(=O)COC1=CC=C(C=C1)Cl", "cid": 19063, "name": "Compound_19063", "mw": 242.71 }, { "smiles": "CCCN(C(CC)C(=O)N(C)C)C(=O)C=CC", "cid": 19064, "name": "Compound_19064", "mw": 240.35 }, { "smiles": "C1=CC=C(C=C1)OCCN=C(N)N", "cid": 19066, "name": "Compound_19066", "mw": 179.22 }, { "smiles": "CC1=CC=C(C=C1)CN=C(N)NN", "cid": 19068, "name": "Compound_19068", "mw": 178.24 }, { "smiles": "C(C(=O)O)NO", "cid": 19070, "name": "Compound_19070", "mw": 91.07 }, { "smiles": "C1=C2C=C(C(=C(C2=C(C=C1S(=O)(=O)O)N)O)N)S(=O)(=O)O", "cid": 19071, "name": "Compound_19071", "mw": 334.33 }, { "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)C)C", "cid": 19072, "name": "Compound_19072", "mw": 644.81 }, { "smiles": "CC1=C(C=CC(=C1)NC(=O)C)C2=C(C=C(C=C2)NC(=O)C)C", "cid": 19073, "name": "Compound_19073", "mw": 296.37 }, { "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C)C)N", "cid": 19074, "name": "Compound_19074", "mw": 254.33 }, { "smiles": "CC(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl", "cid": 19076, "name": "Compound_19076", "mw": 251.16 }, { "smiles": "C1=CC(=CC=C1OCCCC(=O)O)Cl", "cid": 19077, "name": "Compound_19077", "mw": 214.65 }, { "smiles": "CC1=NCCC2=CNC3=CC=CC1=C23", "cid": 19078, "name": "Compound_19078", "mw": 184.24 }, { "smiles": "CCCCCCCCSCCO", "cid": 19079, "name": "Compound_19079", "mw": 190.35 }, { "smiles": "COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)N", "cid": 19080, "name": "Compound_19080", "mw": 258.71 }, { "smiles": "CC1=CC=CC2=C(C3=CC=CC=C3N=C12)N", "cid": 19081, "name": "Compound_19081", "mw": 208.26 }, { "smiles": "CCOC(=O)CCCCCCCCCCC1CCC=C1", "cid": 19082, "name": "Compound_19082", "mw": 280.45 }, { "smiles": "CCN(CC)C(=O)OCC", "cid": 19083, "name": "Compound_19083", "mw": 145.2 }, { "smiles": "C=CCOC1=C(C(=C(C(=C1Br)Br)Br)Br)Br", "cid": 19084, "name": "Compound_19084", "mw": 528.66 }, { "smiles": "CCC(C)C1=CC(=C(C=C1)O)[N+](=O)[O-]", "cid": 19085, "name": "Compound_19085", "mw": 195.22 }, { "smiles": "C[Si](C)(C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C", "cid": 19086, "name": "Compound_19086", "mw": 384.85 }, { "smiles": "CN1C=C(C2=CC=CC=C21)CC3CC[NH2+]CC3.[Cl-]", "cid": 19087, "name": "Compound_19087", "mw": 264.8 }, { "smiles": "CN1C=C(C2=CC=CC=C21)CC3CCNCC3", "cid": 19088, "name": "Compound_19088", "mw": 228.34 }, { "smiles": "COCCC1=CC=CC=C1", "cid": 19089, "name": "Compound_19089", "mw": 136.19 }, { "smiles": "CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C", "cid": 19090, "name": "Compound_19090", "mw": 342.48 }, { "smiles": "CCCS(=O)(=O)CCS(=O)(=O)CCC", "cid": 19091, "name": "Compound_19091", "mw": 242.36 }, { "smiles": "C(CSCCCl)SCCCl", "cid": 19092, "name": "Compound_19092", "mw": 219.2 }, { "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)Cl)Cl", "cid": 19093, "name": "Compound_19093", "mw": 388.94 }, { "smiles": "CC(CC(C)(C)O)OC(C(Cl)(Cl)Cl)O", "cid": 19094, "name": "Compound_19094", "mw": 265.56 }, { "smiles": "CC1=CC(=C(C=C1C)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+]", "cid": 19095, "name": "Compound_19095", "mw": 494.46 }, { "smiles": "CC1=CC(=C(C=C1C)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O)C", "cid": 19096, "name": "Compound_19096", "mw": 450.49 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)[O-])O.[Na+]", "cid": 19097, "name": "Compound_19097", "mw": 416.39 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)O)O", "cid": 19098, "name": "Compound_19098", "mw": 394.41 }, { "smiles": "C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N", "cid": 19099, "name": "Compound_19099", "mw": 238.29 }, { "smiles": "C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)(C)O", "cid": 19100, "name": "Compound_19100", "mw": 172.27 }, { "smiles": "C1=CC2=C(C=CC(=C2N=C1)O)N=O", "cid": 19103, "name": "Compound_19103", "mw": 174.16 }, { "smiles": "COC1=CC=C(C=C1)C(=O)CCCN2CCC(=CC2)C3=CC=CC=C3", "cid": 19104, "name": "Compound_19104", "mw": 335.45 }, { "smiles": "CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Br)OCCN(C)C", "cid": 19105, "name": "Compound_19105", "mw": 348.28 }, { "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)SC", "cid": 19106, "name": "Compound_19106", "mw": 211.29 }, { "smiles": "CC(C)C1=C(C(=CC=C1)OC(=O)NC)Cl", "cid": 19107, "name": "Compound_19107", "mw": 227.69 }, { "smiles": "CC(C)CC1=NN=C(S1)N=S(=O)(C2=CC=C(C=C2)OC)O", "cid": 19108, "name": "Compound_19108", "mw": 327.43 }, { "smiles": "C1=CC=C(C(=C1)C(C(COC(=O)N)(Cl)Cl)O)Cl", "cid": 19109, "name": "Compound_19109", "mw": 298.55 }, { "smiles": "C1=CC(=CC(=C1)Cl)C(C(COC(=O)N)(Cl)Cl)O", "cid": 19110, "name": "Compound_19110", "mw": 298.55 }, { "smiles": "C#CC(C1=CC=CC=C1)OC(=O)N", "cid": 19111, "name": "Compound_19111", "mw": 175.19 }, { "smiles": "CC1=CC(=CC(=N1)C)OC(=O)N(C)C", "cid": 19112, "name": "Compound_19112", "mw": 194.23 }, { "smiles": "CNC(=O)NC1=CC(=C(C=C1)Cl)Cl", "cid": 19113, "name": "Compound_19113", "mw": 219.07 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]", "cid": 19114, "name": "Compound_19114", "mw": 802.78 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)O)S(=O)(=O)O)O", "cid": 19115, "name": "Compound_19115", "mw": 758.81 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+]", "cid": 19116, "name": "Compound_19116", "mw": 467.39 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N)O", "cid": 19117, "name": "Compound_19117", "mw": 423.43 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+]", "cid": 19118, "name": "Compound_19118", "mw": 502.44 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)O", "cid": 19119, "name": "Compound_19119", "mw": 458.47 }, { "smiles": "C1=CC=C2C(=C1)N(C(=O)O2)SC(Cl)(Cl)Cl", "cid": 19120, "name": "Compound_19120", "mw": 284.55 }, { "smiles": "C1=CC=C2C(=C1)N(C(=O)S2)SC(Cl)(Cl)Cl", "cid": 19121, "name": "Compound_19121", "mw": 300.62 }, { "smiles": "CC(=O)N(C1=NN=C(C=C1)OC)S(=O)(=O)C2=CC=C(C=C2)N", "cid": 19122, "name": "Compound_19122", "mw": 322.35 }, { "smiles": "CCCCCCC(C)CC1=C(C2=CC=CC=C2C(=O)C1=O)O", "cid": 19123, "name": "Compound_19123", "mw": 300.4 }, { "smiles": "CCCCCCCCS(=O)CCCCl", "cid": 19124, "name": "Compound_19124", "mw": 238.82 }, { "smiles": "C1CCN(C1)CCOC(=O)C2(CC3CCC2C3)C4=CC=CC=C4", "cid": 19125, "name": "Compound_19125", "mw": 313.44 }, { "smiles": "C[C@@]1(CC[C@@H]2C1(CC[C@H]3C2CC4=CC(=O)CCC34C)C)O", "cid": 19126, "name": "Compound_19126", "mw": 288.43 }, { "smiles": "CCCCNCC1COC2=C(O1)C(=CC=C2)OCC", "cid": 19127, "name": "Compound_19127", "mw": 265.35 }, { "smiles": "CS(=O)(=O)OCCCl", "cid": 19128, "name": "Compound_19128", "mw": 158.61 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OCCOS(=O)(=O)O", "cid": 19130, "name": "Compound_19130", "mw": 321.56 }, { "smiles": "CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)OC", "cid": 19132, "name": "Compound_19132", "mw": 270.28 }, { "smiles": "CC(C)C(CC1=CC=C(C=C1)OCC[N+](C)(C)C)C2=CC=C(C=C2)OCC[N+](C)(C)C.[I-].[I-]", "cid": 19133, "name": "Compound_19133", "mw": 682.47 }, { "smiles": "CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C", "cid": 19135, "name": "Compound_19135", "mw": 440.67 }, { "smiles": "CC(C)NCC(C1=CC(=CC=C1)O)O", "cid": 19136, "name": "Compound_19136", "mw": 195.26 }, { "smiles": "CC(=O)CCC1=CC=C(C=C1)OC(=O)C", "cid": 19137, "name": "Compound_19137", "mw": 206.24 }, { "smiles": "CCC(CC)(C(=O)NC1=CC=C(C=C1)OCC)Br", "cid": 19138, "name": "Compound_19138", "mw": 314.22 }, { "smiles": "CC[N+](C)(CC)CCCOC1=NN=C(C=C1)OCCC[N+](C)(CC)CC.[I-].[I-]", "cid": 19139, "name": "Compound_19139", "mw": 622.37 }, { "smiles": "CC1=C(C=C(C=C1N)[N+](=O)[O-])C(=O)N", "cid": 19141, "name": "Compound_19141", "mw": 195.18 }, { "smiles": "CC(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN(C)C", "cid": 19142, "name": "Compound_19142", "mw": 269.39 }, { "smiles": "CC1C2CC3=C(C1(CCN2CC4CC4)C)C=C(C=C3)O", "cid": 19143, "name": "Compound_19143", "mw": 271.4 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCS(=O)(=O)O", "cid": 19145, "name": "Compound_19145", "mw": 297.34 }, { "smiles": "C(C=C(C(Cl)Cl)Cl)Cl", "cid": 19146, "name": "Compound_19146", "mw": 193.89 }, { "smiles": "CCCCCCCCC1=CC=C(C=C1)C(=O)O", "cid": 19147, "name": "Compound_19147", "mw": 234.34 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C(CC3=CC=CO3)C(=O)O", "cid": 19149, "name": "Compound_19149", "mw": 266.3 }, { "smiles": "CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O", "cid": 19150, "name": "Compound_19150", "mw": 405.43 }, { "smiles": "C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)N", "cid": 19151, "name": "Compound_19151", "mw": 217.2 }, { "smiles": "CCN(CC)CCCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 19152, "name": "Compound_19152", "mw": 325.45 }, { "smiles": "CCC(CC)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N(C)CC[NH+](C)C.[Cl-]", "cid": 19153, "name": "Compound_19153", "mw": 433.04 }, { "smiles": "CCC(CC)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N(C)CCN(C)C", "cid": 19154, "name": "Compound_19154", "mw": 396.58 }, { "smiles": "CC(C)C(CCN(C)C)(C#N)C(C)C", "cid": 19156, "name": "Compound_19156", "mw": 196.34 }, { "smiles": "CC(C)C(CCN(C)C)(C(C)C)C(=O)N", "cid": 19157, "name": "Compound_19157", "mw": 214.35 }, { "smiles": "CN(C)CCC(C#N)C1=CC2=CC=CC=C2C=C1", "cid": 19158, "name": "Compound_19158", "mw": 238.33 }, { "smiles": "CC(C)C(CCN(C)C)(C#N)C1=CC2=CC=CC=C2C=C1", "cid": 19159, "name": "Compound_19159", "mw": 280.42 }, { "smiles": "C(C1C(O1)CCl)Cl", "cid": 19160, "name": "Compound_19160", "mw": 141.0 }, { "smiles": "CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)O", "cid": 19161, "name": "Compound_19161", "mw": 326.4 }, { "smiles": "CC1=CC=C(C=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 19162, "name": "Compound_19162", "mw": 405.93 }, { "smiles": "COC1=CC=C(C=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 19163, "name": "Compound_19163", "mw": 421.93 }, { "smiles": "C1=CC=C(C=C1)CC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 19164, "name": "Compound_19164", "mw": 405.93 }, { "smiles": "CC1=CC(=CC=C1)OC2=CC=CC=C2", "cid": 19165, "name": "Compound_19165", "mw": 184.24 }, { "smiles": "CCC(=C)C(=O)O", "cid": 19166, "name": "Compound_19166", "mw": 100.12 }, { "smiles": "CN(C)C(=S)S[As](SC(=S)N(C)C)SC(=S)N(C)C", "cid": 19167, "name": "Compound_19167", "mw": 435.59 }, { "smiles": "C1=CC=C2C=C3C=C(C=CC3=CC2=C1)[N+](=O)[O-]", "cid": 19168, "name": "Compound_19168", "mw": 223.23 }, { "smiles": "COC(=C)C(=C)OC", "cid": 19169, "name": "Compound_19169", "mw": 114.14 }, { "smiles": "C[NH+](C)CCCC1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl.[Cl-]", "cid": 19170, "name": "Compound_19170", "mw": 350.33 }, { "smiles": "CN(C)CCCC1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl", "cid": 19171, "name": "Compound_19171", "mw": 313.87 }, { "smiles": "CCOC(=O)CNC1=CC(=CC=C1)[N+](=O)[O-]", "cid": 19172, "name": "Compound_19172", "mw": 224.22 }, { "smiles": "CCOC(=O)CNC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 19173, "name": "Compound_19173", "mw": 224.22 }, { "smiles": "CC12CCC3C(C1CCC2OC4CCCCO4)CCC5=C3C=CC(=C5)O", "cid": 19174, "name": "Compound_19174", "mw": 356.51 }, { "smiles": "CC(=O)N(C1=NC=CN=C1OC)S(=O)(=O)C2=CC=C(C=C2)N", "cid": 19175, "name": "Compound_19175", "mw": 322.35 }, { "smiles": "CC(C[NH2+]CC(C)Cl)Cl.[Cl-]", "cid": 19176, "name": "Compound_19176", "mw": 206.54 }, { "smiles": "CC(CNCC(C)Cl)Cl", "cid": 19177, "name": "Compound_19177", "mw": 170.08 }, { "smiles": "CCCNC1CCCCC1", "cid": 19178, "name": "Compound_19178", "mw": 141.26 }, { "smiles": "CCCC[N+](CCC)(CCC)CCC.[I-]", "cid": 19179, "name": "Compound_19179", "mw": 327.29 }, { "smiles": "CC[NH2+]CC(C1=CC(=C(C=C1)O)O)O.[Cl-]", "cid": 19181, "name": "Compound_19181", "mw": 233.69 }, { "smiles": "C1=CC(=CC=C1C[NH+](CCCl)CCCl)Cl.[Cl-]", "cid": 19182, "name": "Compound_19182", "mw": 303.06 }, { "smiles": "C1=CC(=CC=C1CN(CCCl)CCCl)Cl", "cid": 19183, "name": "Compound_19183", "mw": 266.6 }, { "smiles": "CC1=CC=C(C=C1)C[NH+](CCCl)CCCl.[Cl-]", "cid": 19184, "name": "Compound_19184", "mw": 282.64 }, { "smiles": "CC1=CC=C(C=C1)CN(CCCl)CCCl", "cid": 19185, "name": "Compound_19185", "mw": 246.18 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CO", "cid": 19186, "name": "Compound_19186", "mw": 184.24 }, { "smiles": "C1=CC=C(C=C1)OCC(=O)O", "cid": 19188, "name": "Compound_19188", "mw": 152.15 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C.C(=CC(=O)O)C(=O)O", "cid": 19189, "name": "Compound_19189", "mw": 442.54 }, { "smiles": "CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C.[Na+]", "cid": 19190, "name": "Compound_19190", "mw": 774.98 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)OCC(=O)[O-].C(CO)[NH3+]", "cid": 19192, "name": "Compound_19192", "mw": 282.12 }, { "smiles": "CCC1=NC=NC=N1", "cid": 19193, "name": "Compound_19193", "mw": 109.13 }, { "smiles": "CCC1=NC(=NC=N1)CC", "cid": 19194, "name": "Compound_19194", "mw": 137.19 }, { "smiles": "CC1=NC(=NC(=N1)C2=CC=CC=C2)C", "cid": 19195, "name": "Compound_19195", "mw": 185.23 }, { "smiles": "CC1=NC(=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 19196, "name": "Compound_19196", "mw": 247.3 }, { "smiles": "CC1=NC(=NC(=N1)OC)C", "cid": 19197, "name": "Compound_19197", "mw": 139.16 }, { "smiles": "CCC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 19198, "name": "Compound_19198", "mw": 343.86 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 19199, "name": "Compound_19199", "mw": 436.9 }, { "smiles": "C1=CN=CC=C1C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 19200, "name": "Compound_19200", "mw": 392.89 }, { "smiles": "C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 19201, "name": "Compound_19201", "mw": 315.8 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", "cid": 19202, "name": "Compound_19202", "mw": 441.36 }, { "smiles": "CSC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 19203, "name": "Compound_19203", "mw": 361.9 }, { "smiles": "CC1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC=C3)C(Cl)(Cl)Cl", "cid": 19204, "name": "Compound_19204", "mw": 364.66 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C3=CC=C(C=C3)Cl", "cid": 19205, "name": "Compound_19205", "mw": 385.08 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C3=CC(=CC=C3)[N+](=O)[O-]", "cid": 19206, "name": "Compound_19206", "mw": 395.63 }, { "smiles": "COC1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC=C3)C(Cl)(Cl)Cl", "cid": 19207, "name": "Compound_19207", "mw": 380.66 }, { "smiles": "CC1=NC=NC=N1", "cid": 19208, "name": "Compound_19208", "mw": 95.1 }, { "smiles": "COC1=C(C=CC(=C1)CN2CCN(CC2)C3=NC=CC=N3)O.Cl.Cl", "cid": 19209, "name": "Compound_19209", "mw": 373.28 }, { "smiles": "COC1=C(C=CC(=C1)CN2CCN(CC2)C3=NC=CC=N3)O", "cid": 19210, "name": "Compound_19210", "mw": 300.36 }, { "smiles": "CC(C)(C)C1=CC(=O)C=CC1=O", "cid": 19211, "name": "Compound_19211", "mw": 164.2 }, { "smiles": "C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CCC(C)(C)O)O", "cid": 19212, "name": "Compound_19212", "mw": 464.64 }, { "smiles": "C1=CC2=C(C=CC(=C2C(=C1)N)Cl)Cl", "cid": 19213, "name": "Compound_19213", "mw": 212.08 }, { "smiles": "CC1=C(C=C(C=C1)N2CCN(CC2)CCS(=O)(=O)CCN3CCN(CC3)C4=CC(=C(C=C4)C)Cl)Cl", "cid": 19214, "name": "Compound_19214", "mw": 539.57 }, { "smiles": "C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 19215, "name": "Compound_19215", "mw": 250.77 }, { "smiles": "C1=CC(=C2C=CSC2=C1)O", "cid": 19217, "name": "Compound_19217", "mw": 150.2 }, { "smiles": "CC(=O)OCCOCCOCCOC", "cid": 19218, "name": "Compound_19218", "mw": 206.24 }, { "smiles": "COC1=CC=CC2=C1C(=CN2)CCN", "cid": 19219, "name": "Compound_19219", "mw": 190.25 }, { "smiles": "C1CN(CCC1=O)CC2=CC=CC=C2", "cid": 19220, "name": "Compound_19220", "mw": 189.26 }, { "smiles": "C1=CC(=CN=C1)C(=O)OCCOC(=O)C2=CN=CC=C2", "cid": 19221, "name": "Compound_19221", "mw": 272.26 }, { "smiles": "C1=CC(=CN=C1)C(=O)OCCO", "cid": 19222, "name": "Compound_19222", "mw": 167.16 }, { "smiles": "CC(CCCC(C)(C)OC)CC=O", "cid": 19223, "name": "Compound_19223", "mw": 186.29 }, { "smiles": "C1=CC(=CC=C1N(CCO)C(=O)C(Cl)Cl)O", "cid": 19224, "name": "Compound_19224", "mw": 264.11 }, { "smiles": "C1=CC=C(C(=C1)N(CCO)C(=O)C(Cl)Cl)O", "cid": 19225, "name": "Compound_19225", "mw": 264.11 }, { "smiles": "CC(C)N(CC1=CC=C(C=C1)S(=O)(=O)C)C(=O)C", "cid": 19226, "name": "Compound_19226", "mw": 269.37 }, { "smiles": "CCN(CCCCCCN(CC)C(=O)C(Cl)Cl)C(=O)C(Cl)Cl", "cid": 19227, "name": "Compound_19227", "mw": 394.17 }, { "smiles": "CCN(CC)C(=O)COC1=CC=CC=C1", "cid": 19228, "name": "Compound_19228", "mw": 207.27 }, { "smiles": "CCN(CC)CC(=O)N(C)C1=CC=C(C=C1)O", "cid": 19229, "name": "Compound_19229", "mw": 236.31 }, { "smiles": "CC[N+](C)(C)CCCCCC[N+](C)(C)CC.[Br-].[Br-]", "cid": 19230, "name": "Compound_19230", "mw": 390.25 }, { "smiles": "C1=CC(=C(C2=C1NC(=N2)C(F)(F)F)Cl)Cl", "cid": 19232, "name": "Compound_19232", "mw": 255.03 }, { "smiles": "C[C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O", "cid": 19233, "name": "Compound_19233", "mw": 164.16 }, { "smiles": "C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O", "cid": 19235, "name": "Compound_19235", "mw": 536.28 }, { "smiles": "C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O", "cid": 19236, "name": "Compound_19236", "mw": 305.18 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C4C=CC(=CC4=C(C=C3)S(=O)(=O)[O-])[N+](=O)[O-])O.[Na+]", "cid": 19237, "name": "Compound_19237", "mw": 445.39 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C4C=CC(=CC4=C(C=C3)S(=O)(=O)O)[N+](=O)[O-])O", "cid": 19238, "name": "Compound_19238", "mw": 423.41 }, { "smiles": "CC(C)C(=O)NN", "cid": 19239, "name": "Compound_19239", "mw": 102.14 }, { "smiles": "CN(C)CCOC=C", "cid": 19240, "name": "Compound_19240", "mw": 115.18 }, { "smiles": "CCCCNS(=O)(=O)C1=CC=CC=C1", "cid": 19241, "name": "Compound_19241", "mw": 213.3 }, { "smiles": "CC1CCCNC(=O)C1", "cid": 19242, "name": "Compound_19242", "mw": 127.19 }, { "smiles": "C[C@@H]1CC[C@@H](C(C1)O)C(C)C", "cid": 19243, "name": "Compound_19243", "mw": 156.27 }, { "smiles": "C[C@@H]1CC[C@@H]([C@@H](C1)O)C(C)C", "cid": 19244, "name": "Compound_19244", "mw": 156.27 }, { "smiles": "C1=CC2=C(C=CC(=C2O)N=NC3=C(C(=CC(=C3)Cl)S(=O)(=O)[O-])O)C(=C1)S(=O)(=O)[O-].[Na+].[Na+]", "cid": 19245, "name": "Compound_19245", "mw": 502.82 }, { "smiles": "C1=CC2=C(C=CC(=C2O)N=NC3=C(C(=CC(=C3)Cl)S(=O)(=O)O)O)C(=C1)S(=O)(=O)O", "cid": 19246, "name": "Compound_19246", "mw": 458.86 }, { "smiles": "CCCCOC1=C(C=CC=C1N)C(=O)OCCN(CC)CC", "cid": 19247, "name": "Compound_19247", "mw": 308.42 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCSC3=CC=CC=C3C(=O)O", "cid": 19249, "name": "Compound_19249", "mw": 360.4 }, { "smiles": "CC[NH+](CC)CC1=CC(=CC(=C1O)CC=C)C2=CC(=C(C(=C2)C[NH+](CC)CC)O)CC=C.[Cl-].[Cl-]", "cid": 19250, "name": "Compound_19250", "mw": 509.56 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)C=C(C)C", "cid": 19251, "name": "Compound_19251", "mw": 238.29 }, { "smiles": "CC[NH+](CC)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)CC=C.[Cl-]", "cid": 19252, "name": "Compound_19252", "mw": 433.98 }, { "smiles": "CCN(CC)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)CC=C", "cid": 19253, "name": "Compound_19253", "mw": 397.52 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2=CC3CCC(C3)C2", "cid": 19254, "name": "Compound_19254", "mw": 262.31 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O", "cid": 19255, "name": "Compound_19255", "mw": 480.86 }, { "smiles": "CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC.CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC.[O-]S(=O)(=O)[O-]", "cid": 19256, "name": "Compound_19256", "mw": 732.86 }, { "smiles": "C1CNCCC1(C2=CC=CC=C2)C(=O)O", "cid": 19259, "name": "Compound_19259", "mw": 205.26 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCC(C2=CC=CC=C2)O)C3=CC=CC=C3.Cl", "cid": 19260, "name": "Compound_19260", "mw": 403.95 }, { "smiles": "C1=CC(=CC(=C1)CN=C=O)CN=C=O", "cid": 19262, "name": "Compound_19262", "mw": 188.19 }, { "smiles": "CC[N+](C)(CC)CC1(COC1)COC2=CC=CC=C2Cl.[Br-]", "cid": 19263, "name": "Compound_19263", "mw": 378.74 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C(=O)O.CN(C)CCO", "cid": 19265, "name": "Compound_19265", "mw": 268.31 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C(=O)O", "cid": 19266, "name": "Compound_19266", "mw": 179.17 }, { "smiles": "COC1=NC(=NC(=N1)Cl)Cl", "cid": 19267, "name": "Compound_19267", "mw": 179.99 }, { "smiles": "CCC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CC[C@]4(CC)O)C", "cid": 19268, "name": "Compound_19268", "mw": 360.54 }, { "smiles": "C1CN=C(C2=CC=CC=C21)CC(=O)N", "cid": 19269, "name": "Compound_19269", "mw": 188.23 }, { "smiles": "CC1C2CC3=C(C1(CCN2CC4CCC4)C)C=C(C=C3)O", "cid": 19270, "name": "Compound_19270", "mw": 285.43 }, { "smiles": "COC1=C(C=C(C=C1)CC(C(=O)O)N)C(=O)O.Cl", "cid": 19271, "name": "Compound_19271", "mw": 275.69 }, { "smiles": "COC1=C(C=C(C=C1)CC(C(=O)O)N)C(=O)O", "cid": 19272, "name": "Compound_19272", "mw": 239.23 }, { "smiles": "CC1CC2C3CCC(C3(CC(=O)C2C4(C1=CC(=O)CC4)C)C)C(=O)C", "cid": 19273, "name": "Compound_19273", "mw": 342.48 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2)O)CC=C4[C@@]3(CC[C@@H](C4)O)C", "cid": 19274, "name": "Compound_19274", "mw": 290.45 }, { "smiles": "C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)O", "cid": 19275, "name": "Compound_19275", "mw": 302.46 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Cl)C(=NC4=C2C=C(C=C4)Cl)C5=CC=CC=C5", "cid": 19276, "name": "Compound_19276", "mw": 427.33 }, { "smiles": "COC1=CC=CC=C1NC(=O)N2CC2", "cid": 19277, "name": "Compound_19277", "mw": 192.22 }, { "smiles": "COC1=CC=C(C=C1)NC(=O)N2CC2", "cid": 19278, "name": "Compound_19278", "mw": 192.22 }, { "smiles": "C1CN1C(=O)NC2=CC(=CC=C2)Cl", "cid": 19279, "name": "Compound_19279", "mw": 196.64 }, { "smiles": "C1CN1C(=O)NC2=CC=C(C=C2)Cl", "cid": 19280, "name": "Compound_19280", "mw": 196.64 }, { "smiles": "C1CN1C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 19281, "name": "Compound_19281", "mw": 207.19 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2NC(=O)N3C=C3", "cid": 19282, "name": "Compound_19282", "mw": 210.24 }, { "smiles": "CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC", "cid": 19283, "name": "Compound_19283", "mw": 474.73 }, { "smiles": "CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC", "cid": 19284, "name": "Compound_19284", "mw": 362.51 }, { "smiles": "CC1(C2=CC=CC=C2[N+](=C1C=CC3=CC=C(C=C3)N(C)CCCl)C)C.[Cl-]", "cid": 19285, "name": "Compound_19285", "mw": 389.37 }, { "smiles": "C[C@]12CCC[C@](C1CCC3=CC=CC=C23)(C)C(=O)OC", "cid": 19287, "name": "Compound_19287", "mw": 272.39 }, { "smiles": "C=CC[Si](CC=C)(Cl)Cl", "cid": 19288, "name": "Compound_19288", "mw": 181.14 }, { "smiles": "CC(=O)NC1=NN=C(S1)C2=CC=NC=C2", "cid": 19289, "name": "Compound_19289", "mw": 220.26 }, { "smiles": "CC1=CC2=C(C=C1)C3=CC=CC=C3N2", "cid": 19290, "name": "Compound_19290", "mw": 181.24 }, { "smiles": "C1CCCN(CC1)CC2COC3=CC=CC=C3O2", "cid": 19291, "name": "Compound_19291", "mw": 247.34 }, { "smiles": "CC(=O)N(CC1=CC=C(C=C1)S(=O)(=O)C)C(COC(=O)C(Cl)Cl)(Cl)Cl", "cid": 19293, "name": "Compound_19293", "mw": 451.15 }, { "smiles": "CCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)[O-].[Na+].[Na+]", "cid": 19294, "name": "Compound_19294", "mw": 373.45 }, { "smiles": "CCCCCCCCCCCCN(CCC(=O)O)CCC(=O)O", "cid": 19295, "name": "Compound_19295", "mw": 329.48 }, { "smiles": "CN1CN(CSC1=S)CC(=O)O", "cid": 19296, "name": "Compound_19296", "mw": 206.29 }, { "smiles": "C1=CC=C(C=C1)N=NCC(C#N)C#N", "cid": 19297, "name": "Compound_19297", "mw": 184.2 }, { "smiles": "CC1=CC(=CC=C1)N=NCC(C#N)C#N", "cid": 19298, "name": "Compound_19298", "mw": 198.23 }, { "smiles": "CC1=CC=C(C=C1)N=NCC(C#N)C#N", "cid": 19299, "name": "Compound_19299", "mw": 198.23 }, { "smiles": "C1=CC=C(C(=C1)N=NCC(C#N)C#N)Cl", "cid": 19300, "name": "Compound_19300", "mw": 218.65 }, { "smiles": "C1=CC(=CC(=C1)Cl)N=NCC(C#N)C#N", "cid": 19301, "name": "Compound_19301", "mw": 218.65 }, { "smiles": "C1=CC(=CC=C1N=NCC(C#N)C#N)Cl", "cid": 19302, "name": "Compound_19302", "mw": 218.65 }, { "smiles": "C1=CC=C(C=C1)N=NCCC(C#N)C#N", "cid": 19303, "name": "Compound_19303", "mw": 198.23 }, { "smiles": "CC1=CC=CC=C1N=NCCC(C#N)C#N", "cid": 19304, "name": "Compound_19304", "mw": 212.26 }, { "smiles": "CC1=CC(=CC=C1)N=NCCC(C#N)C#N", "cid": 19305, "name": "Compound_19305", "mw": 212.26 }, { "smiles": "CC1=CC=C(C=C1)N=NCCC(C#N)C#N", "cid": 19306, "name": "Compound_19306", "mw": 212.26 }, { "smiles": "C1CCC(CC1)N2C(=O)NC(=O)N2C3=CC=CC=C3", "cid": 19307, "name": "Compound_19307", "mw": 259.31 }, { "smiles": "CCCCC(CC)COP(O)OCC(CC)CCCC", "cid": 19308, "name": "Compound_19308", "mw": 306.43 }, { "smiles": "CC1C(=O)C(=C(O1)C)O", "cid": 19309, "name": "Compound_19309", "mw": 128.13 }, { "smiles": "CSSSC", "cid": 19310, "name": "Compound_19310", "mw": 126.27 }, { "smiles": "CC(=O)NCSC(=S)N(C)C", "cid": 19311, "name": "Compound_19311", "mw": 192.31 }, { "smiles": "C(=O)NC(C(Cl)(Cl)Cl)Cl", "cid": 19312, "name": "Compound_19312", "mw": 210.88 }, { "smiles": "CCCCC1=CC(=C(C=C1)N)N", "cid": 19313, "name": "Compound_19313", "mw": 164.25 }, { "smiles": "C1C(OC2=CC=CC=C2O1)CO", "cid": 19314, "name": "Compound_19314", "mw": 166.18 }, { "smiles": "CC(=O)CCCCC=C", "cid": 19315, "name": "Compound_19315", "mw": 126.2 }, { "smiles": "CC(CCC=C(C)C)CC(=O)C", "cid": 19316, "name": "Compound_19316", "mw": 168.28 }, { "smiles": "C1=CC=C2C=C(C(=CC2=C1)C(=O)N)O", "cid": 19317, "name": "Compound_19317", "mw": 187.2 }, { "smiles": "CCNC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 19318, "name": "Compound_19318", "mw": 166.18 }, { "smiles": "CC1(CCC2(CC1)OCC(O2)C3CCCC[NH2+]3)C4=CC=CC=C4.[Cl-]", "cid": 19319, "name": "Compound_19319", "mw": 351.92 }, { "smiles": "CC1(CCC2(CC1)OCC(O2)C3CCCCN3)C4=CC=CC=C4", "cid": 19320, "name": "Compound_19320", "mw": 315.46 }, { "smiles": "C1CC[NH2+]C(C1)C2COC(O2)(CC3=CC=CC=C3)CC4=CC=CC=C4.[Cl-]", "cid": 19321, "name": "Compound_19321", "mw": 373.92 }, { "smiles": "C1CCNC(C1)C2COC(O2)(CC3=CC=CC=C3)CC4=CC=CC=C4", "cid": 19322, "name": "Compound_19322", "mw": 337.46 }, { "smiles": "CCC1(OCC(O1)C2CCCC[NH2+]2)C3=CC=CC=C3.[Cl-]", "cid": 19323, "name": "Compound_19323", "mw": 297.83 }, { "smiles": "CCC1(OCC(O1)C2CCCCN2)C3=CC=CC=C3", "cid": 19324, "name": "Compound_19324", "mw": 261.36 }, { "smiles": "CC1(OCC(O1)C2CCCC[NH2+]2)C(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", "cid": 19325, "name": "Compound_19325", "mw": 373.92 }, { "smiles": "CC1(OCC(O1)C2CCCCN2)C(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 19326, "name": "Compound_19326", "mw": 337.46 }, { "smiles": "C1CC[NH2+]C(C1)C2COC(O2)(CC3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", "cid": 19327, "name": "Compound_19327", "mw": 359.9 }, { "smiles": "C1CCNC(C1)C2COC(O2)(CC3=CC=CC=C3)C4=CC=CC=C4", "cid": 19328, "name": "Compound_19328", "mw": 323.44 }, { "smiles": "CCN(CC)CCC1CC[NH2+]C(C1)C2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", "cid": 19329, "name": "Compound_19329", "mw": 445.05 }, { "smiles": "CCN(CC)CCC1CCNC(C1)C2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 19330, "name": "Compound_19330", "mw": 408.59 }, { "smiles": "CC(C)NC12CC3CC(C1)CC(C3)C2.Cl", "cid": 19331, "name": "Compound_19331", "mw": 229.79 }, { "smiles": "CC(C)NC12CC3CC(C1)CC(C3)C2", "cid": 19332, "name": "Compound_19332", "mw": 193.33 }, { "smiles": "CC[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=C(C=C2)OC.[Cl-]", "cid": 19333, "name": "Compound_19333", "mw": 377.91 }, { "smiles": "CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=C(C=C2)OC", "cid": 19334, "name": "Compound_19334", "mw": 341.45 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)NO", "cid": 19335, "name": "Compound_19335", "mw": 163.18 }, { "smiles": "CN1CCC(C1)C2=CNC3=CC=CC=C32", "cid": 19337, "name": "Compound_19337", "mw": 200.28 }, { "smiles": "CCN1CCC(C1)C2=CNC3=CC=CC=C32", "cid": 19338, "name": "Compound_19338", "mw": 214.31 }, { "smiles": "C1C[NH+](CC1C2=CNC3=CC=CC=C32)CC[NH+]4CCOCC4.[Cl-].[Cl-]", "cid": 19339, "name": "Compound_19339", "mw": 372.34 }, { "smiles": "C1CN(CC1C2=CNC3=CC=CC=C32)CCN4CCOCC4", "cid": 19340, "name": "Compound_19340", "mw": 299.42 }, { "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)[N+](=O)[O-])Cl", "cid": 19341, "name": "Compound_19341", "mw": 265.58 }, { "smiles": "C1=CC2=C(C=C1F)NC(=N2)C(F)(F)F", "cid": 19342, "name": "Compound_19342", "mw": 204.13 }, { "smiles": "C1=CC2=C(C=C1Br)NC(=N2)C(F)(F)F", "cid": 19343, "name": "Compound_19343", "mw": 265.03 }, { "smiles": "C1=CC2=C(C=C1C#N)NC(=N2)C(F)(F)F", "cid": 19344, "name": "Compound_19344", "mw": 211.15 }, { "smiles": "C1=CC2=C(C=C1N)NC(=N2)C(F)(F)F", "cid": 19345, "name": "Compound_19345", "mw": 201.15 }, { "smiles": "CC(C)(C)C1=CC2=C(C=C1)N=C(N2)C(F)(F)F", "cid": 19346, "name": "Compound_19346", "mw": 242.24 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)N(C(=O)C4=CC=CC=C4)O", "cid": 19347, "name": "Compound_19347", "mw": 301.34 }, { "smiles": "C1=CC(=C(C=C1C(C[NH3+])O)Cl)Cl.[Cl-]", "cid": 19348, "name": "Compound_19348", "mw": 242.53 }, { "smiles": "C1=CC(=C(C=C1C(CN)O)Cl)Cl", "cid": 19349, "name": "Compound_19349", "mw": 206.07 }, { "smiles": "CC1=C2C(=CC=C1)C=CC3=C2C=C(C(=C3)C)C", "cid": 19350, "name": "Compound_19350", "mw": 220.31 }, { "smiles": "CCC1=CC2=C(C=C1)C3=CC=CC=C3C=C2", "cid": 19351, "name": "Compound_19351", "mw": 206.29 }, { "smiles": "CCC1=CC2=CC=CC=C2C3=CC=CC=C31", "cid": 19352, "name": "Compound_19352", "mw": 206.29 }, { "smiles": "CS(=O)(=O)C=C", "cid": 19354, "name": "Compound_19354", "mw": 106.15 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=CC=C2C(=O)O", "cid": 19356, "name": "Compound_19356", "mw": 226.24 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)O)NC2=CC=CC=C2", "cid": 19375, "name": "Compound_19375", "mw": 227.26 }, { "smiles": "CN(CC#N)N=O", "cid": 19376, "name": "Compound_19376", "mw": 99.09 }, { "smiles": "C1C[NH+](CCC1OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)CCC4=CC=CC=C4.[Cl-]", "cid": 19377, "name": "Compound_19377", "mw": 436.0 }, { "smiles": "C1CN(CCC1OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)CCC4=CC=CC=C4", "cid": 19378, "name": "Compound_19378", "mw": 399.53 }, { "smiles": "CN(C)CCOC(=O)COC1=CC=C(C=C1)Cl.Cl", "cid": 19379, "name": "Compound_19379", "mw": 294.18 }, { "smiles": "CCCOC1=CC=C(C=C1)C(=O)OCC[NH+]2CCCC2.[Cl-]", "cid": 19381, "name": "Compound_19381", "mw": 313.83 }, { "smiles": "CCCOC1=CC=C(C=C1)C(=O)OCCN2CCCC2", "cid": 19382, "name": "Compound_19382", "mw": 277.36 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C=NC3=CC=C(C=C3)C(=O)O", "cid": 19383, "name": "Compound_19383", "mw": 329.36 }, { "smiles": "CN(C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)S(=O)(=O)C)C(=O)C(Cl)Cl", "cid": 19384, "name": "Compound_19384", "mw": 416.28 }, { "smiles": "C1=CC(=C(C=C1N)O)C2N=NC(=S)O2", "cid": 19385, "name": "Compound_19385", "mw": 209.23 }, { "smiles": "C1=CC2=C(C(=C1)Cl)C3=C(C=C2)C(=C(S3)C4=NC5=C(C4=O)C=C(C=C5)Br)O", "cid": 19387, "name": "Compound_19387", "mw": 442.72 }, { "smiles": "C(CN=C=S)N=C=S", "cid": 19388, "name": "Compound_19388", "mw": 144.22 }, { "smiles": "C1=CC(=CC=C1CCC(C(=O)O)N)N(CCCl)CCCl", "cid": 19389, "name": "Compound_19389", "mw": 319.23 }, { "smiles": "C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C(=O)N", "cid": 19390, "name": "Compound_19390", "mw": 248.19 }, { "smiles": "CN(C)CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.C(=CC(=O)O)C(=O)O", "cid": 19391, "name": "Compound_19391", "mw": 443.57 }, { "smiles": "CN(C)CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C", "cid": 19392, "name": "Compound_19392", "mw": 327.5 }, { "smiles": "CNC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)NC", "cid": 19394, "name": "Compound_19394", "mw": 262.72 }, { "smiles": "CCOP(=S)(OCC)OP(=S)(OCC)OCC", "cid": 19395, "name": "Compound_19395", "mw": 322.33 }, { "smiles": "CC(CN1C2=CC=CC=C2S(=O)(=O)C3=CC=CC=C31)CN(C)C", "cid": 19396, "name": "Compound_19396", "mw": 330.45 }, { "smiles": "C1=CC=C2C(=C1)NC(=N2)CN(CCCl)CCCl", "cid": 19397, "name": "Compound_19397", "mw": 272.18 }, { "smiles": "CCOC(=O)C(C1=CC=CC=C1)SP(=O)(OC)OC", "cid": 19398, "name": "Compound_19398", "mw": 304.3 }, { "smiles": "CC=C1C=CC(=O)O1", "cid": 19399, "name": "Compound_19399", "mw": 110.11 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC=CC=C1", "cid": 19400, "name": "Compound_19400", "mw": 220.32 }, { "smiles": "C=CC(CN1CC1)O", "cid": 19401, "name": "Compound_19401", "mw": 113.16 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O", "cid": 19402, "name": "Compound_19402", "mw": 374.82 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)OCC#C", "cid": 19403, "name": "Compound_19403", "mw": 205.21 }, { "smiles": "CN(C)C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3", "cid": 19404, "name": "Compound_19404", "mw": 313.79 }, { "smiles": "C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)N", "cid": 19405, "name": "Compound_19405", "mw": 183.21 }, { "smiles": "CC1(O[C@@H]2CC3C4C[C@@H](C5=CC(=O)C=CC5([C@]4(C(CC3([C@@]2(O1)C(=O)CO)C)Cl)Cl)C)F)C", "cid": 19406, "name": "Compound_19406", "mw": 487.4 }, { "smiles": "CCOC(=O)NCNC(=O)OCC", "cid": 19407, "name": "Compound_19407", "mw": 190.2 }, { "smiles": "C1=CC(=CC=C1CN=C=S)Cl", "cid": 19408, "name": "Compound_19408", "mw": 183.66 }, { "smiles": "CC1=CC=C(C=C1)CN=C=S", "cid": 19409, "name": "Compound_19409", "mw": 163.25 }, { "smiles": "C1=CC(=CC=C1CN=C=S)I", "cid": 19410, "name": "Compound_19410", "mw": 275.11 }, { "smiles": "C1=CC(=CC(=C1)Cl)CN=C=S", "cid": 19412, "name": "Compound_19412", "mw": 183.66 }, { "smiles": "C1=CC=C(C=C1)CC=C(C#N)C#N", "cid": 19413, "name": "Compound_19413", "mw": 168.2 }, { "smiles": "COC(=O)C(=CC1=CC=CC=C1)C#N", "cid": 19414, "name": "Compound_19414", "mw": 187.2 }, { "smiles": "COC(=O)C(=CC1=CC=CO1)C#N", "cid": 19415, "name": "Compound_19415", "mw": 177.16 }, { "smiles": "C1=COC(=C1)C=C(C#N)C(=O)N", "cid": 19416, "name": "Compound_19416", "mw": 162.15 }, { "smiles": "C1=CC=C(C=C1)C(=CC2=CC=C(C=C2)Cl)C#N", "cid": 19417, "name": "Compound_19417", "mw": 239.7 }, { "smiles": "C1=CC=C(C=C1)C=C(C#N)C2=CC=C(C=C2)Cl", "cid": 19418, "name": "Compound_19418", "mw": 239.7 }, { "smiles": "C1=CC(=CC=C1C=C(C#N)C2=CC=C(C=C2)Cl)Cl", "cid": 19419, "name": "Compound_19419", "mw": 274.15 }, { "smiles": "C1=CC=C(C=C1)C=C(C#N)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 19420, "name": "Compound_19420", "mw": 250.26 }, { "smiles": "CC(=C(C#N)C#N)CC(=O)C", "cid": 19421, "name": "Compound_19421", "mw": 148.16 }, { "smiles": "CC(=C(C#N)C#N)CCC(=C(C#N)C#N)C", "cid": 19422, "name": "Compound_19422", "mw": 210.24 }, { "smiles": "COC1=C(C=CC(=C1)C=C(C#N)C#N)O", "cid": 19424, "name": "Compound_19424", "mw": 200.2 }, { "smiles": "CC(C#N)C#N", "cid": 19425, "name": "Compound_19425", "mw": 80.09 }, { "smiles": "CCC(C#N)C#N", "cid": 19426, "name": "Compound_19426", "mw": 94.12 }, { "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3", "cid": 19427, "name": "Compound_19427", "mw": 242.32 }, { "smiles": "C1CC=C2C(=C1)C=C3C=CC4=C3C2=CC5=CC=CC=C45", "cid": 19428, "name": "Compound_19428", "mw": 254.33 }, { "smiles": "CC1=C(C2=C(C=CC3=CC=CC=C32)C4=CC=CC=C14)C", "cid": 19429, "name": "Compound_19429", "mw": 256.35 }, { "smiles": "CCC1=C2C=CC3=CC=CC=C3C2=CC4=CC=CC=C41", "cid": 19430, "name": "Compound_19430", "mw": 256.35 }, { "smiles": "C1=C(C(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-]", "cid": 19431, "name": "Compound_19431", "mw": 273.12 }, { "smiles": "C1=CC=C(C(=C1)N=NCCC(C#N)C#N)Cl", "cid": 19432, "name": "Compound_19432", "mw": 232.67 }, { "smiles": "C1=CC(=CC(=C1)Cl)N=NCCC(C#N)C#N", "cid": 19433, "name": "Compound_19433", "mw": 232.67 }, { "smiles": "C1=CC(=CC=C1N=NCCC(C#N)C#N)Cl", "cid": 19434, "name": "Compound_19434", "mw": 232.67 }, { "smiles": "C1=CC=C(C=C1)C(C(C#N)C#N)N=NC2=CC=CC=C2", "cid": 19435, "name": "Compound_19435", "mw": 260.3 }, { "smiles": "CC1=CC=CC=C1N=NC(C2=CC=CC=C2)C(C#N)C#N", "cid": 19436, "name": "Compound_19436", "mw": 274.33 }, { "smiles": "CC1=CC(=CC=C1)N=NC(C2=CC=CC=C2)C(C#N)C#N", "cid": 19437, "name": "Compound_19437", "mw": 274.33 }, { "smiles": "CC1=CC=C(C=C1)N=NC(C2=CC=CC=C2)C(C#N)C#N", "cid": 19438, "name": "Compound_19438", "mw": 274.33 }, { "smiles": "C1=CC=C(C=C1)C(C(C#N)C#N)N=NC2=CC=CC=C2Cl", "cid": 19439, "name": "Compound_19439", "mw": 294.75 }, { "smiles": "C1=CC=C(C=C1)C(C(C#N)C#N)N=NC2=CC(=CC=C2)Cl", "cid": 19440, "name": "Compound_19440", "mw": 294.75 }, { "smiles": "C1=CC=C(C=C1)C(C(C#N)C#N)N=NC2=CC=C(C=C2)Cl", "cid": 19441, "name": "Compound_19441", "mw": 294.75 }, { "smiles": "CC1=CC(=CC=C1)N=NC(C2=CC=C(C=C2)Cl)C(C#N)C#N", "cid": 19442, "name": "Compound_19442", "mw": 308.77 }, { "smiles": "CC1=CC=C(C=C1)N=NC(C2=CC=C(C=C2)Cl)C(C#N)C#N", "cid": 19443, "name": "Compound_19443", "mw": 308.77 }, { "smiles": "C1=CC(=CC(=C1)Cl)N=NC(C2=CC=C(C=C2)Cl)C(C#N)C#N", "cid": 19444, "name": "Compound_19444", "mw": 329.19 }, { "smiles": "C1=CC(=CC=C1C(C(C#N)C#N)N=NC2=CC=C(C=C2)Cl)Cl", "cid": 19445, "name": "Compound_19445", "mw": 329.19 }, { "smiles": "CC1=CC(=CC=C1)N=NC(C(=O)C)C(=O)C2=CC=CC=C2", "cid": 19446, "name": "Compound_19446", "mw": 280.33 }, { "smiles": "CC(=O)C(C(=O)C1=CC=CC=C1)N=NC2=CC(=CC=C2)Cl", "cid": 19447, "name": "Compound_19447", "mw": 300.75 }, { "smiles": "CC(=O)C(C(=O)C1=CC=CC=C1)N=NC2=CC=C(C=C2)Cl", "cid": 19448, "name": "Compound_19448", "mw": 300.75 }, { "smiles": "CCOC(=O)C(C(=O)C)N=NC1=CC=C(C=C1)C(=O)C", "cid": 19449, "name": "Compound_19449", "mw": 276.29 }, { "smiles": "CC1=C(C=CC(=C1)N=NC2=C(C=CC3=CC=CC=C32)O)C4=C(C=C(C=C4)N=NC5=C(C=C6C=C(C=CC6=C5O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+]", "cid": 19451, "name": "Compound_19451", "mw": 726.7 }, { "smiles": "CC1=C(C=CC(=C1)N=NC2=C(C=CC3=CC=CC=C32)O)C4=C(C=C(C=C4)N=NC5=C(C=C6C=C(C=CC6=C5O)S(=O)(=O)O)S(=O)(=O)O)C", "cid": 19452, "name": "Compound_19452", "mw": 682.74 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)Cl)Cl", "cid": 19453, "name": "Compound_19453", "mw": 207.06 }, { "smiles": "CC1CC2=CC(=O)CCC2[C@@H]3C1C4CC[C@](C4(CC3)C)(C)O", "cid": 19454, "name": "Compound_19454", "mw": 302.46 }, { "smiles": "CCN(C)C(=N)N.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 19455, "name": "Compound_19455", "mw": 251.24 }, { "smiles": "CCN(C)C(=N)N", "cid": 19456, "name": "Compound_19456", "mw": 101.15 }, { "smiles": "CS(=O)(=O)CC(=O)C1=CC=CC=C1", "cid": 19457, "name": "Compound_19457", "mw": 198.24 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", "cid": 19458, "name": "Compound_19458", "mw": 474.34 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)C=CC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O", "cid": 19459, "name": "Compound_19459", "mw": 430.37 }, { "smiles": "C=CCCCCC=C", "cid": 19460, "name": "Compound_19460", "mw": 110.2 }, { "smiles": "CC=CCCCC=C", "cid": 19461, "name": "Compound_19461", "mw": 110.2 }, { "smiles": "CC1=CC(=CO1)C", "cid": 19462, "name": "Compound_19462", "mw": 96.13 }, { "smiles": "CCN(CC)O", "cid": 19463, "name": "Compound_19463", "mw": 89.14 }, { "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", "cid": 19464, "name": "Compound_19464", "mw": 426.34 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)CC=C(C#N)C#N", "cid": 19465, "name": "Compound_19465", "mw": 218.26 }, { "smiles": "C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O", "cid": 19466, "name": "Compound_19466", "mw": 164.16 }, { "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC3C2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O", "cid": 19467, "name": "Compound_19467", "mw": 402.53 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)[N+](=O)[O-])Cl", "cid": 19468, "name": "Compound_19468", "mw": 260.89 }, { "smiles": "C1CN1C(=O)N", "cid": 19469, "name": "Compound_19469", "mw": 86.09 }, { "smiles": "CN(C)C(=O)N1CC1", "cid": 19470, "name": "Compound_19470", "mw": 114.15 }, { "smiles": "CC(C)NC(=O)N1CC1", "cid": 19471, "name": "Compound_19471", "mw": 128.17 }, { "smiles": "C1CCC2=C(C1)C=CC=C2[NH2+]C3=NCCN3.[Cl-]", "cid": 19472, "name": "Compound_19472", "mw": 251.76 }, { "smiles": "C1CC(=C1C#N)C#N", "cid": 19474, "name": "Compound_19474", "mw": 104.11 }, { "smiles": "CC1=CC=C(C=C1)C=NO", "cid": 19475, "name": "Compound_19475", "mw": 135.17 }, { "smiles": "CNC12CC3CC(C1)CC(C3)C2", "cid": 19476, "name": "Compound_19476", "mw": 165.28 }, { "smiles": "CNC12CC3CC(C1)CC(C3)C2.Cl", "cid": 19477, "name": "Compound_19477", "mw": 201.74 }, { "smiles": "CN(C)C12CC3CC(C1)CC(C3)C2", "cid": 19478, "name": "Compound_19478", "mw": 179.31 }, { "smiles": "CCNC12CC3CC(C1)CC(C3)C2.Cl", "cid": 19479, "name": "Compound_19479", "mw": 215.77 }, { "smiles": "CCNC12CC3CC(C1)CC(C3)C2", "cid": 19480, "name": "Compound_19480", "mw": 179.31 }, { "smiles": "CCCNC12CC3CC(C1)CC(C3)C2.Cl", "cid": 19481, "name": "Compound_19481", "mw": 229.79 }, { "smiles": "CCCNC12CC3CC(C1)CC(C3)C2", "cid": 19482, "name": "Compound_19482", "mw": 193.33 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCC3CC[NH2+]CC3)C4=CC=CC=C4.[Cl-]", "cid": 19483, "name": "Compound_19483", "mw": 427.93 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCC3CCNCC3)C4=CC=CC=C4", "cid": 19484, "name": "Compound_19484", "mw": 391.47 }, { "smiles": "CC1=CC(=C[N+](=C1)[O-])C", "cid": 19485, "name": "Compound_19485", "mw": 123.15 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)[C@@H]([C@@H](C5=CC=CC=C54)O)O", "cid": 19486, "name": "Compound_19486", "mw": 312.37 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)[C@H]([C@@H](C5=CC=CC=C54)O)O", "cid": 19487, "name": "Compound_19487", "mw": 312.37 }, { "smiles": "C1C[C@H](CC=C1)C(=O)C(=O)O", "cid": 19489, "name": "Compound_19489", "mw": 154.16 }, { "smiles": "CC1CCC(OC1=O)C", "cid": 19490, "name": "Compound_19490", "mw": 128.17 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N=NC(C#N)C#N", "cid": 19491, "name": "Compound_19491", "mw": 242.24 }, { "smiles": "C1=CC(=CC(=C1)Cl)N=NC(C#N)C#N", "cid": 19492, "name": "Compound_19492", "mw": 204.62 }, { "smiles": "C1[C@H]([C@@H]1N)C2=CC=CC=C2", "cid": 19493, "name": "Compound_19493", "mw": 133.19 }, { "smiles": "C1CC(C1)C(=O)O", "cid": 19494, "name": "Compound_19494", "mw": 100.12 }, { "smiles": "C1=CC(=CC=C1NN=C(C#N)C#N)[N+](=O)[O-]", "cid": 19495, "name": "Compound_19495", "mw": 215.17 }, { "smiles": "C1=CC(=CC=C1N=NC(C#N)C#N)[N+](=O)[O-]", "cid": 19496, "name": "Compound_19496", "mw": 215.17 }, { "smiles": "CC1=CC(=CC=C1)N=NC(C#N)C#N", "cid": 19497, "name": "Compound_19497", "mw": 184.2 }, { "smiles": "CSC1=CC=CC=C1C(=O)O", "cid": 19498, "name": "Compound_19498", "mw": 168.22 }, { "smiles": "CC=CC(=O)O", "cid": 19499, "name": "Compound_19499", "mw": 86.09 }, { "smiles": "CCC1CCC(C1)C", "cid": 19502, "name": "Compound_19502", "mw": 112.22 }, { "smiles": "CCC1CCC(CC1)C", "cid": 19503, "name": "Compound_19503", "mw": 126.24 }, { "smiles": "CCOC(=O)C(C(=O)C)OP(=O)(OCC)OCC", "cid": 19504, "name": "Compound_19504", "mw": 282.23 }, { "smiles": "C[C@]12CCC[C@@](C1CCC3=CC(CCC23)(C)C=C)(C)C(=O)OC", "cid": 19505, "name": "Compound_19505", "mw": 316.49 }, { "smiles": "CC(C)CCC(C)(C)O", "cid": 19506, "name": "Compound_19506", "mw": 130.23 }, { "smiles": "C1CN2CCC1C(=O)C2", "cid": 19507, "name": "Compound_19507", "mw": 125.17 }, { "smiles": "CC1=CC=CC=C1N=NC2=CC=C(C=C2)N(C)C", "cid": 19508, "name": "Compound_19508", "mw": 239.32 }, { "smiles": "C1=CC=NC(=C1)CN", "cid": 19509, "name": "Compound_19509", "mw": 108.14 }, { "smiles": "CN(C)P(=S)(N(C)C)N(C)C", "cid": 19510, "name": "Compound_19510", "mw": 195.27 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)C(=O)C(=O)C5=CC=CC=C54", "cid": 19511, "name": "Compound_19511", "mw": 308.34 }, { "smiles": "C[N+]1(CCC(C1)OC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O)C.[Br-]", "cid": 19512, "name": "Compound_19512", "mw": 412.37 }, { "smiles": "CCC(=O)OC1(CCN(C1C)C)C2=CC=CC=C2", "cid": 19514, "name": "Compound_19514", "mw": 247.34 }, { "smiles": "CC(CC1=CC=CC=C1)N(C)N", "cid": 19516, "name": "Compound_19516", "mw": 164.25 }, { "smiles": "CC(C)NNC(C)CC1=CC=CC=C1", "cid": 19517, "name": "Compound_19517", "mw": 192.31 }, { "smiles": "CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C1)C(=O)[O-]", "cid": 19518, "name": "Compound_19518", "mw": 446.59 }, { "smiles": "C1C=CC2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 19519, "name": "Compound_19519", "mw": 338.88 }, { "smiles": "C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 19520, "name": "Compound_19520", "mw": 444.23 }, { "smiles": "CC(=CC(=O)OCC1=CC(=CC=C1)[N+](=O)[O-])OP(=O)(OC)OC", "cid": 19521, "name": "Compound_19521", "mw": 345.24 }, { "smiles": "CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)[O-].[Na+].[Na+]", "cid": 19522, "name": "Compound_19522", "mw": 509.43 }, { "smiles": "CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O", "cid": 19523, "name": "Compound_19523", "mw": 465.47 }, { "smiles": "C1C2C3C(C1N=N2)C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 19524, "name": "Compound_19524", "mw": 366.89 }, { "smiles": "CCN(CC)CCSP(=O)(OCC)OCC.C(=O)(C(=O)O)O", "cid": 19525, "name": "Compound_19525", "mw": 359.38 }, { "smiles": "CN(C)C(=S)SC", "cid": 19526, "name": "Compound_19526", "mw": 135.26 }, { "smiles": "CC(CC1=CC=CC=C1)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C", "cid": 19527, "name": "Compound_19527", "mw": 341.42 }, { "smiles": "CCOC1=CC=C(C=C1)N(CC(=O)N(C)C)C(=O)C", "cid": 19528, "name": "Compound_19528", "mw": 264.32 }, { "smiles": "CN(C1=CC=C(C=C1)OC(=O)C2=CC=CO2)C(=O)C(Cl)Cl", "cid": 19529, "name": "Compound_19529", "mw": 328.15 }, { "smiles": "C(C=CCl)Br", "cid": 19530, "name": "Compound_19530", "mw": 155.42 }, { "smiles": "CCCOC1=CC(=C(C(=C1)C)C(=O)OCC(C)[NH+]2CCCC2)C.[Cl-]", "cid": 19531, "name": "Compound_19531", "mw": 355.91 }, { "smiles": "CCCOC1=CC(=C(C(=C1)C)C(=O)OCC(C)N2CCCC2)C", "cid": 19532, "name": "Compound_19532", "mw": 319.45 }, { "smiles": "C1=C(C(=C(C(=C1I)NC(=O)COCC(=O)NC2=C(C=C(C(=C2I)C(=O)[O-])I)I)I)C(=O)[O-])I.[Na+].[Na+]", "cid": 19533, "name": "Compound_19533", "mw": 1171.67 }, { "smiles": "CCCC(C[NH+](CC)CC)OC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)OC.[Cl-]", "cid": 19534, "name": "Compound_19534", "mw": 421.97 }, { "smiles": "CCCC(CN(CC)CC)OC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)OC", "cid": 19535, "name": "Compound_19535", "mw": 385.5 }, { "smiles": "CC(=O)N(CC(=O)N(C)C)C1=CC=CC=C1", "cid": 19536, "name": "Compound_19536", "mw": 220.27 }, { "smiles": "CC[NH+](CC)CCOC(=O)NC1=CC=CC=C1.[Cl-]", "cid": 19537, "name": "Compound_19537", "mw": 272.78 }, { "smiles": "CCN(CC)CCOC(=O)NC1=CC=CC=C1", "cid": 19538, "name": "Compound_19538", "mw": 236.32 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O", "cid": 19539, "name": "Compound_19539", "mw": 214.22 }, { "smiles": "CCCCCC1CCCC1", "cid": 19540, "name": "Compound_19540", "mw": 140.27 }, { "smiles": "C1CS[As](S1)Cl", "cid": 19541, "name": "Compound_19541", "mw": 202.56 }, { "smiles": "COP1OCCO1", "cid": 19542, "name": "Compound_19542", "mw": 122.06 }, { "smiles": "CC(=C)CC(=O)C", "cid": 19543, "name": "Compound_19543", "mw": 98.14 }, { "smiles": "CC1(O[C@@H]2CC3C4CCC5=CC(=O)C=CC5([C@]4(C(CC3([C@@]2(O1)C(=O)CO)C)Cl)Cl)C)C", "cid": 19544, "name": "Compound_19544", "mw": 469.41 }, { "smiles": "CC1=NC(=NC(=N1)SC)C", "cid": 19545, "name": "Compound_19545", "mw": 155.23 }, { "smiles": "CCCCCCCCCCCCOC(=O)CS", "cid": 19546, "name": "Compound_19546", "mw": 260.44 }, { "smiles": "CCCCCCC[NH+](CCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", "cid": 19547, "name": "Compound_19547", "mw": 433.08 }, { "smiles": "CCCCCCCN(CCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC", "cid": 19548, "name": "Compound_19548", "mw": 396.62 }, { "smiles": "C1=CC=C(C=C1)NC(=O)OCCCl", "cid": 19549, "name": "Compound_19549", "mw": 199.64 }, { "smiles": "CCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCCC)CCCC.[Cl-]", "cid": 19550, "name": "Compound_19550", "mw": 405.03 }, { "smiles": "CCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCCC)CCCC", "cid": 19551, "name": "Compound_19551", "mw": 368.57 }, { "smiles": "CCCCC[NH+](CCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCC.[Cl-]", "cid": 19552, "name": "Compound_19552", "mw": 419.05 }, { "smiles": "CCCCCN(CCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCC", "cid": 19553, "name": "Compound_19553", "mw": 382.59 }, { "smiles": "CCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCCCC)CCCCC.[Cl-]", "cid": 19554, "name": "Compound_19554", "mw": 447.11 }, { "smiles": "CCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCCCC)CCCCC", "cid": 19555, "name": "Compound_19555", "mw": 410.65 }, { "smiles": "CCCCCC[NH+](CCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCC.[Cl-]", "cid": 19556, "name": "Compound_19556", "mw": 447.11 }, { "smiles": "CCCCCCN(CCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCC", "cid": 19557, "name": "Compound_19557", "mw": 410.65 }, { "smiles": "CCCCCCCC[NH+](CCCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", "cid": 19558, "name": "Compound_19558", "mw": 461.13 }, { "smiles": "CCCCCCCCN(CCCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC", "cid": 19559, "name": "Compound_19559", "mw": 424.67 }, { "smiles": "CCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCCCCC)CCCCCC.[Cl-]", "cid": 19560, "name": "Compound_19560", "mw": 489.19 }, { "smiles": "CCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCCCCC)CCCCCC", "cid": 19561, "name": "Compound_19561", "mw": 452.73 }, { "smiles": "CC1=CC(=C(N=C1C)C)C", "cid": 19562, "name": "Compound_19562", "mw": 135.21 }, { "smiles": "CC(C)[SnH](C(C)C)C(C)C", "cid": 19564, "name": "Compound_19564", "mw": 248.99 }, { "smiles": "CC(=O)NC(=C)C(=O)CCC(=O)N", "cid": 19565, "name": "Compound_19565", "mw": 184.19 }, { "smiles": "CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)OC)O", "cid": 19566, "name": "Compound_19566", "mw": 532.67 }, { "smiles": "C1=CC=C(C(=C1)C=CC(=O)O)Cl", "cid": 19567, "name": "Compound_19567", "mw": 182.61 }, { "smiles": "CC(=O)C=CNC1=CC(=C(C=C1S(=O)(=O)NCC=C)S(=O)(=O)N)Cl", "cid": 19568, "name": "Compound_19568", "mw": 393.87 }, { "smiles": "CCNC(C)C1COC2=CC=CC=C2O1", "cid": 19569, "name": "Compound_19569", "mw": 207.27 }, { "smiles": "CC1=C(C=C(C=C1)C(C)C)C(=O)O", "cid": 19570, "name": "Compound_19570", "mw": 178.23 }, { "smiles": "CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C", "cid": 19571, "name": "Compound_19571", "mw": 328.45 }, { "smiles": "CCCCOC1=C(C=C(C=C1)C(=O)OCCN(CC)CC)N", "cid": 19572, "name": "Compound_19572", "mw": 308.42 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.OP(=O)(O)[O-]", "cid": 19573, "name": "Compound_19573", "mw": 510.7 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2OC(=O)Cl", "cid": 19575, "name": "Compound_19575", "mw": 206.63 }, { "smiles": "CCC1CCCCC1O", "cid": 19576, "name": "Compound_19576", "mw": 128.22 }, { "smiles": "CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)C", "cid": 19577, "name": "Compound_19577", "mw": 294.33 }, { "smiles": "CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)(=O)C", "cid": 19578, "name": "Compound_19578", "mw": 310.33 }, { "smiles": "CC1=CC(=C(C=C1)N=NC2=C3C=C(C=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+]", "cid": 19579, "name": "Compound_19579", "mw": 480.43 }, { "smiles": "CC1=CC(=C(C=C1)N=NC2=C3C=C(C=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O)C", "cid": 19580, "name": "Compound_19580", "mw": 436.47 }, { "smiles": "CC(COC1=CC=C(C=C1)C(C)(C)C)OCC(C)OS(=O)OCCCl", "cid": 19581, "name": "Compound_19581", "mw": 392.95 }, { "smiles": "C[C@@H]1CC2=CC(=O)CCC2C3C1C4CCC(C4(CC3)C)O", "cid": 19582, "name": "Compound_19582", "mw": 288.43 }, { "smiles": "COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)SC)Cl)Cl", "cid": 19583, "name": "Compound_19583", "mw": 348.03 }, { "smiles": "C1=CC2=C(C=C1I)NC(=N2)C(F)(F)F", "cid": 19584, "name": "Compound_19584", "mw": 312.03 }, { "smiles": "C1CC(NC1)C2=CNC3=CC=CC=C32", "cid": 19585, "name": "Compound_19585", "mw": 186.26 }, { "smiles": "CC(C#C)N(C)C(=O)NC1=CC=C(C=C1)Cl", "cid": 19587, "name": "Compound_19587", "mw": 236.7 }, { "smiles": "CCC(C)C1=CC=CC=C1OC(=O)NC", "cid": 19588, "name": "Compound_19588", "mw": 207.27 }, { "smiles": "CCC(C)CC=C", "cid": 19589, "name": "Compound_19589", "mw": 98.19 }, { "smiles": "CC1=C(C=CC(=C1)N(CCO)CCO)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl", "cid": 19590, "name": "Compound_19590", "mw": 378.82 }, { "smiles": "CC1=C2C3=CC=CC=C3NC2=CC=C1", "cid": 19591, "name": "Compound_19591", "mw": 181.24 }, { "smiles": "CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23", "cid": 19592, "name": "Compound_19592", "mw": 310.39 }, { "smiles": "CC1=C(C=CC(=C1)N(CCO)CCO)N=NC2=CC=CC=C2", "cid": 19593, "name": "Compound_19593", "mw": 299.37 }, { "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OCC[NH+](C)CCSC.[Br-]", "cid": 19594, "name": "Compound_19594", "mw": 405.4 }, { "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)CCSC", "cid": 19595, "name": "Compound_19595", "mw": 324.49 }, { "smiles": "CC1=NC(=CC(=N1)OC)NS(=O)(=O)C2=CC=C(C=C2)N", "cid": 19596, "name": "Compound_19596", "mw": 294.34 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)S", "cid": 19597, "name": "Compound_19597", "mw": 213.52 }, { "smiles": "C1=CC(=CC=C1C#[N+][S-])O", "cid": 19600, "name": "Compound_19600", "mw": 151.19 }, { "smiles": "CC(=C)C(=O)OCCNC(C)(C)C", "cid": 19601, "name": "Compound_19601", "mw": 185.27 }, { "smiles": "CCCCCC1=CC=CO1", "cid": 19602, "name": "Compound_19602", "mw": 138.21 }, { "smiles": "CCCCCCCC1=CC=CO1", "cid": 19603, "name": "Compound_19603", "mw": 166.26 }, { "smiles": "CCOC(=O)NNC1=NN=CC2=CC=CC=C21.Cl", "cid": 19604, "name": "Compound_19604", "mw": 268.7 }, { "smiles": "C1=CC=C(C=C1)CCSCCO", "cid": 19605, "name": "Compound_19605", "mw": 182.29 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])Cl)N=NC(C#N)C#N", "cid": 19606, "name": "Compound_19606", "mw": 249.62 }, { "smiles": "CCC(=O)C1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)N3CCCCC3", "cid": 19607, "name": "Compound_19607", "mw": 388.53 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N=CC2=CC=C(C=C2)C3=CC=CC=C3", "cid": 19608, "name": "Compound_19608", "mw": 329.4 }, { "smiles": "C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O)CC(=O)C4=CC=CC=C4.[Cl-]", "cid": 19609, "name": "Compound_19609", "mw": 429.94 }, { "smiles": "CC[N+]1=C(C=CC=C1C=CC2=CC=C(C=C2)N3CCCC3)C=CC4=CC=C(C=C4)N5CCCC5.[I-]", "cid": 19611, "name": "Compound_19611", "mw": 577.55 }, { "smiles": "CN1CCC2=C(C1)C3=C(N2)C=CC(=C3)Cl", "cid": 19615, "name": "Compound_19615", "mw": 220.7 }, { "smiles": "CC(=O)NC1=C(C=CC=C1C(C)(C)C)CCl", "cid": 19616, "name": "Compound_19616", "mw": 239.75 }, { "smiles": "CS(=O)(=O)C1=CC=C(C=C1)CN(CCOC(=O)CBr)C(=O)C(Cl)Cl", "cid": 19617, "name": "Compound_19617", "mw": 461.16 }, { "smiles": "C(COC(=O)CBr)OC(=O)CBr", "cid": 19618, "name": "Compound_19618", "mw": 303.93 }, { "smiles": "CN(C)C1=CC=C(C=C1)C=C(C#N)C(=O)N", "cid": 19619, "name": "Compound_19619", "mw": 215.26 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)N(CCC#N)CCC#N)N(CCC#N)CCC#N", "cid": 19620, "name": "Compound_19620", "mw": 399.46 }, { "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@H]7C8CC(=O)OC8)O)C)C)C)C)O)O", "cid": 19621, "name": "Compound_19621", "mw": 766.97 }, { "smiles": "C1C(C(C(C1C(=O)O)C(=O)O)C(=O)O)C(=O)O", "cid": 19622, "name": "Compound_19622", "mw": 246.17 }, { "smiles": "C(=O)C(=C(Cl)Cl)Cl", "cid": 19623, "name": "Compound_19623", "mw": 159.4 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC(=CC=C2)Cl", "cid": 19625, "name": "Compound_19625", "mw": 259.74 }, { "smiles": "CC(=O)C1=CC(=CC=C1)N=NC2=CC=C(C=C2)N(C)C", "cid": 19626, "name": "Compound_19626", "mw": 267.33 }, { "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)F", "cid": 19627, "name": "Compound_19627", "mw": 262.24 }, { "smiles": "C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-].[Ag+]", "cid": 19628, "name": "Compound_19628", "mw": 320.9 }, { "smiles": "CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]", "cid": 19629, "name": "Compound_19629", "mw": 293.95 }, { "smiles": "C1CN1CCNC(=O)C(=O)NCCN2CC2", "cid": 19630, "name": "Compound_19630", "mw": 226.28 }, { "smiles": "CCN(CC)CCNC(=O)C(=CC1=CC(=C(C(=C1)OC)OC)OC)NC(=O)C2=CC=CC=C2", "cid": 19631, "name": "Compound_19631", "mw": 455.56 }, { "smiles": "CCN(CC)CCNC(=O)C(=CC1=CC=C(C=C1)OC)NC(=O)C2=CC=CC=C2", "cid": 19632, "name": "Compound_19632", "mw": 395.5 }, { "smiles": "CC(=CCCC(=CCCC(=O)C)C)C", "cid": 19633, "name": "Compound_19633", "mw": 194.32 }, { "smiles": "CCNC1=NC(=NC(=N1)F)N(CC)CC", "cid": 19634, "name": "Compound_19634", "mw": 213.26 }, { "smiles": "CC(CC1=CC=CC=C1F)N[NH3+].[Cl-]", "cid": 19635, "name": "Compound_19635", "mw": 204.68 }, { "smiles": "CC(CC1=CC=CC=C1F)NN", "cid": 19636, "name": "Compound_19636", "mw": 168.21 }, { "smiles": "C1COCCN1CCCC(=O)C2=CC=C(C=C2)F", "cid": 19637, "name": "Compound_19637", "mw": 251.3 }, { "smiles": "C[C@H]1CC2C3CC[C@@](C3(CC([C@@]2(C4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)OC(=O)C", "cid": 19638, "name": "Compound_19638", "mw": 418.51 }, { "smiles": "C[N+](C)(C)CC1(COC1)COC2=CC=CC=C2Cl.[Br-]", "cid": 19639, "name": "Compound_19639", "mw": 350.68 }, { "smiles": "CC[N+](C)(CC)CC1(COC1)COC2=CC=C(C=C2)Cl.[Br-]", "cid": 19641, "name": "Compound_19641", "mw": 378.74 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)Br", "cid": 19644, "name": "Compound_19644", "mw": 304.19 }, { "smiles": "CCCCCCCCCCCCCCCCCCOP1OCC2(CO1)COP(OC2)OCCCCCCCCCCCCCCCCCC", "cid": 19645, "name": "Compound_19645", "mw": 733.05 }, { "smiles": "C1=CSC(=C1)C(=O)NC2=NC=C(S2)[N+](=O)[O-]", "cid": 19646, "name": "Compound_19646", "mw": 255.28 }, { "smiles": "C1CCCN(CCC1)CC2COC3=CC=CC=C3O2", "cid": 19647, "name": "Compound_19647", "mw": 261.37 }, { "smiles": "C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O.C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O", "cid": 19648, "name": "Compound_19648", "mw": 1457.4 }, { "smiles": "C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O", "cid": 19649, "name": "Compound_19649", "mw": 581.58 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", "cid": 19650, "name": "Compound_19650", "mw": 489.06 }, { "smiles": "C[Hg].C[Hg].OS(=O)(=O)O", "cid": 19651, "name": "Compound_19651", "mw": 529.33 }, { "smiles": "C[C@]12CCC(=O)C[C@H]1CCC3C2CC(=O)[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C", "cid": 19652, "name": "Compound_19652", "mw": 386.49 }, { "smiles": "CC[N+](C)(CC)CCN(C)C(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", "cid": 19655, "name": "Compound_19655", "mw": 435.41 }, { "smiles": "CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)CCC(=O)O", "cid": 19656, "name": "Compound_19656", "mw": 314.32 }, { "smiles": "COP1(=S)OCC2=CC=CC=C2O1", "cid": 19657, "name": "Compound_19657", "mw": 216.2 }, { "smiles": "C1=CC(=S)N(C=C1)[O-].[Na+]", "cid": 19658, "name": "Compound_19658", "mw": 149.15 }, { "smiles": "CCN(CCC1=CC=CC=C1OC)CCN2CCOCC2", "cid": 19661, "name": "Compound_19661", "mw": 292.42 }, { "smiles": "C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)O", "cid": 19662, "name": "Compound_19662", "mw": 243.67 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O.C(CO)N(CCO)CCO", "cid": 19663, "name": "Compound_19663", "mw": 404.67 }, { "smiles": "CCCCN(CCCCO)N=O", "cid": 19665, "name": "Compound_19665", "mw": 174.24 }, { "smiles": "CCCCOC1=C(C=C(C=C1)C(=O)OCCOCCN(CC)CC)N", "cid": 19668, "name": "Compound_19668", "mw": 352.48 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CN3CCOCC3)OC)C", "cid": 19669, "name": "Compound_19669", "mw": 303.36 }, { "smiles": "CCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCC.[Cl-].[Cl-]", "cid": 19670, "name": "Compound_19670", "mw": 697.96 }, { "smiles": "CCCC1=CC(=C(C=C1)OCC(=O)N(CC)CC)OC", "cid": 19672, "name": "Compound_19672", "mw": 279.38 }, { "smiles": "C1CC[NH+](CC1)CC2COC3=C(O2)C=C(C=C3)C(=O)C4=CC=CC=C4.[Cl-]", "cid": 19673, "name": "Compound_19673", "mw": 373.88 }, { "smiles": "C1CCN(CC1)CC2COC3=C(O2)C=C(C=C3)C(=O)C4=CC=CC=C4", "cid": 19674, "name": "Compound_19674", "mw": 337.42 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)CCO", "cid": 19675, "name": "Compound_19675", "mw": 410.58 }, { "smiles": "C1=C2C(=CC(=C1S(=O)(=O)N)Cl)C(=O)N(C2=O)CCBr", "cid": 19676, "name": "Compound_19676", "mw": 367.61 }, { "smiles": "CCCC[NH+](CCCC)CCCOC(=O)C1=C(C=CC(=C1)F)OCC.[Cl-]", "cid": 19677, "name": "Compound_19677", "mw": 389.94 }, { "smiles": "CCCCN(CCCC)CCCOC(=O)C1=C(C=CC(=C1)F)OCC", "cid": 19678, "name": "Compound_19678", "mw": 353.48 }, { "smiles": "CCCC[NH+](CCCC)CCCOC(=O)C1=CC(=C(C=C1)OCC)F.[Cl-]", "cid": 19679, "name": "Compound_19679", "mw": 389.94 }, { "smiles": "CCCCN(CCCC)CCCOC(=O)C1=CC(=C(C=C1)OCC)F", "cid": 19680, "name": "Compound_19680", "mw": 353.48 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C=CC(=C1)F)OCC.[Cl-]", "cid": 19681, "name": "Compound_19681", "mw": 319.8 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C=CC(=C1)F)OCC", "cid": 19682, "name": "Compound_19682", "mw": 283.34 }, { "smiles": "C[C@@H]1CC2C3C[C@@H](C4=CC(=O)CCC4([C@]3([C@H](CC2([C@]1(C(=O)CO)O)C)O)F)C)F", "cid": 19683, "name": "Compound_19683", "mw": 412.47 }, { "smiles": "CCCCCC(=O)CCCCCCF", "cid": 19684, "name": "Compound_19684", "mw": 202.31 }, { "smiles": "C[NH+]1CCC2=C3[C@@H]1CC4=C(C3=CC=C2)C=C(C=C4)F.[Cl-]", "cid": 19685, "name": "Compound_19685", "mw": 289.78 }, { "smiles": "CN1CCC2=C3[C@@H]1CC4=C(C3=CC=C2)C=C(C=C4)F", "cid": 19686, "name": "Compound_19686", "mw": 253.32 }, { "smiles": "C1CN(CCN(C1)CCO)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F", "cid": 19687, "name": "Compound_19687", "mw": 451.56 }, { "smiles": "CCCCCCC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3C2CCC4=CC(=O)CC[C@H]34)C)C#C", "cid": 19688, "name": "Compound_19688", "mw": 410.6 }, { "smiles": "CCOC1=CC=CC(=C1)N=NC2=CC=C(C=C2)N(C)C", "cid": 19689, "name": "Compound_19689", "mw": 269.35 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC(=CC=C2)[N+](=O)[O-]", "cid": 19690, "name": "Compound_19690", "mw": 270.29 }, { "smiles": "C1=CC=C(C(=O)C=C1)Cl", "cid": 19691, "name": "Compound_19691", "mw": 140.57 }, { "smiles": "CC1=CC=CC=C1OC2=CC=CC=C2N", "cid": 19692, "name": "Compound_19692", "mw": 199.25 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2N=NC3=C(C=C4C=C(C=CC4=C3O)N)S(=O)(=O)[O-])N=NC5=C6C=C(C=CC6=C(C=C5)N=NC7=CC(=C(C=C7)O)C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]", "cid": 19693, "name": "Compound_19693", "mw": 857.73 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2N=NC3=C(C=C4C=C(C=CC4=C3O)N)S(=O)(=O)O)N=NC5=C6C=C(C=CC6=C(C=C5)N=NC7=CC(=C(C=C7)O)C(=O)O)S(=O)(=O)O", "cid": 19694, "name": "Compound_19694", "mw": 791.78 }, { "smiles": "CCOC(CC(C)C)OCC", "cid": 19695, "name": "Compound_19695", "mw": 160.26 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)NC3=CC=CC=C3", "cid": 19696, "name": "Compound_19696", "mw": 282.73 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)N", "cid": 19697, "name": "Compound_19697", "mw": 206.64 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)C3=CC=CC=C3", "cid": 19698, "name": "Compound_19698", "mw": 267.72 }, { "smiles": "CC1=CC=CC=C1N=NCC(C#N)C#N", "cid": 19699, "name": "Compound_19699", "mw": 198.23 }, { "smiles": "CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+]", "cid": 19700, "name": "Compound_19700", "mw": 792.87 }, { "smiles": "CN(C(=O)NNC(=O)N(C)N=O)N=O", "cid": 19701, "name": "Compound_19701", "mw": 204.15 }, { "smiles": "C1CN(C(=O)N1)N=O", "cid": 19702, "name": "Compound_19702", "mw": 115.09 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C=C(O2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)N", "cid": 19703, "name": "Compound_19703", "mw": 344.35 }, { "smiles": "CCC(C)(C)C1=CC=C(C=C1)OCCCCCCN2CCN(CC2)C3=CC(=C(C=C3)C)Cl.Cl", "cid": 19704, "name": "Compound_19704", "mw": 493.56 }, { "smiles": "CCC(C)(C)C1=CC=C(C=C1)OCCCCCCN2CCN(CC2)C3=CC(=C(C=C3)C)Cl", "cid": 19705, "name": "Compound_19705", "mw": 457.1 }, { "smiles": "CCC1=NC(=NC(=N1)SC)CC", "cid": 19706, "name": "Compound_19706", "mw": 183.28 }, { "smiles": "CCCC(=O)C(=O)C", "cid": 19707, "name": "Compound_19707", "mw": 114.14 }, { "smiles": "C1=CC=C(C=C1)NP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3", "cid": 19708, "name": "Compound_19708", "mw": 325.3 }, { "smiles": "CC(C)(C)CCN", "cid": 19709, "name": "Compound_19709", "mw": 101.19 }, { "smiles": "COCCC(=O)OC", "cid": 19710, "name": "Compound_19710", "mw": 118.13 }, { "smiles": "CCC(C(C)(C)CCC(=O)CC)N(C)C", "cid": 19711, "name": "Compound_19711", "mw": 213.36 }, { "smiles": "COP(=S)(OC)SCSCCOC(=O)N", "cid": 19712, "name": "Compound_19712", "mw": 291.36 }, { "smiles": "CCNC(=O)OCCSCSP(=S)(OC)OC(C)C", "cid": 19713, "name": "Compound_19713", "mw": 347.46 }, { "smiles": "C[N+](C)(C)CCC#CN1CCCC1=O.[I-]", "cid": 19714, "name": "Compound_19714", "mw": 322.19 }, { "smiles": "CC(=O)N(C)CC#CCN1CCCC1", "cid": 19716, "name": "Compound_19716", "mw": 194.28 }, { "smiles": "CC(=O)N(C)CC#CCN(C)C.C(=O)(C(=O)O)O", "cid": 19717, "name": "Compound_19717", "mw": 258.27 }, { "smiles": "CC(=O)N(C)CC#CCN(C)C", "cid": 19718, "name": "Compound_19718", "mw": 168.24 }, { "smiles": "CC(=O)N(C)CC#CC[N+](C)(C)C.[I-]", "cid": 19719, "name": "Compound_19719", "mw": 310.18 }, { "smiles": "CN(C)C(=O)N(C)CC#CC[N+](C)(C)C.[I-]", "cid": 19721, "name": "Compound_19721", "mw": 339.22 }, { "smiles": "C[NH+](C)CC#CCOC(=O)N(C)C.[Cl-]", "cid": 19723, "name": "Compound_19723", "mw": 220.7 }, { "smiles": "CN(C)CC#CCOC(=O)N(C)C", "cid": 19724, "name": "Compound_19724", "mw": 184.24 }, { "smiles": "CC1=CCC2C3C1C2(CCC3C(C)C)C", "cid": 19725, "name": "Compound_19725", "mw": 204.36 }, { "smiles": "CCCC[NH3+].[Cl-]", "cid": 19726, "name": "Compound_19726", "mw": 109.6 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl.[Cl-]", "cid": 19727, "name": "Compound_19727", "mw": 307.22 }, { "smiles": "CN1CCC2=CC3=C(C(=C2[C@@H]1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3", "cid": 19728, "name": "Compound_19728", "mw": 413.43 }, { "smiles": "CNC1=C2C(=C(C=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)NC", "cid": 19729, "name": "Compound_19729", "mw": 298.3 }, { "smiles": "CCCCCCCC(=O)OC1=C(C=C(C=C1I)C#N)I", "cid": 19730, "name": "Compound_19730", "mw": 497.11 }, { "smiles": "C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=C5C(=CC(=C4)S(=O)(=O)[O-])C=C(C=C5O)S(=O)(=O)[O-])C=CC=C3S(=O)(=O)[O-].[Na+].[Na+].[Na+]", "cid": 19731, "name": "Compound_19731", "mw": 695.6 }, { "smiles": "C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C=C5O)S(=O)(=O)O)C=CC=C3S(=O)(=O)O", "cid": 19732, "name": "Compound_19732", "mw": 629.65 }, { "smiles": "C1=C2C(=CC(=C1S(=O)(=O)N)Cl)C(=O)NC2=O", "cid": 19733, "name": "Compound_19733", "mw": 260.66 }, { "smiles": "C=CCN1C(=O)C2=CC(=C(C=C2C1=O)Cl)S(=O)(=O)N", "cid": 19734, "name": "Compound_19734", "mw": 300.72 }, { "smiles": "CC1=C(C=C(C=C1)P(=O)(C2=CC(=C(C=C2)C)C)C3=CC(=C(C=C3)C)C)C", "cid": 19735, "name": "Compound_19735", "mw": 362.45 }, { "smiles": "CC1=CC(=C(C=C1)OP(=O)(OC2=C(C=C(C=C2)C)C)OC3=C(C=C(C=C3)C)C)C", "cid": 19736, "name": "Compound_19736", "mw": 410.45 }, { "smiles": "CCN(CC)CCNC(=O)C(=CC1=C(C=C(C=C1)OC)OC)NC(=O)C2=CC(=CC(=C2)OC)OC", "cid": 19737, "name": "Compound_19737", "mw": 485.58 }, { "smiles": "CC12CCC(=O)C=C1CCC3C2C(CC4(C3CC[C@@]4(C(=O)COP(=O)(O)O)O)C)O", "cid": 19738, "name": "Compound_19738", "mw": 442.45 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)O)C(=O)NCCO", "cid": 19739, "name": "Compound_19739", "mw": 237.3 }, { "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CN=CC=C3)C(=O)O)C", "cid": 19741, "name": "Compound_19741", "mw": 335.39 }, { "smiles": "C1CC1N=C2CN(C(=C3C=C(C=CC3=N2)Cl)C4=CC=CC=C4)O", "cid": 19742, "name": "Compound_19742", "mw": 325.8 }, { "smiles": "C[N+](C)(C)CCCCCCCC[N+](C)(C)C.[I-].[I-]", "cid": 19743, "name": "Compound_19743", "mw": 484.25 }, { "smiles": "CCN(CC)CCNC(=O)C(=CC1=C(C=C(C=C1)OC)OC)NC(=O)C2=CC=CC=C2", "cid": 19745, "name": "Compound_19745", "mw": 425.53 }, { "smiles": "CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3C1(C[C@@H]([C@]4(C3CCC5=CC(=O)C=CC54C)F)O)C)OC(O2)(C)C", "cid": 19746, "name": "Compound_19746", "mw": 476.54 }, { "smiles": "CC1=CC=C(C=C1)C2(CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)O.[Cl-]", "cid": 19747, "name": "Compound_19747", "mw": 391.91 }, { "smiles": "CC(C[N+](C)(C)C)OP(=O)(C)F.[I-]", "cid": 19748, "name": "Compound_19748", "mw": 325.1 }, { "smiles": "C1=CC(=CC=C1C(=O)CCCCl)F", "cid": 19750, "name": "Compound_19750", "mw": 200.64 }, { "smiles": "CC(C)C1CCCC1", "cid": 19751, "name": "Compound_19751", "mw": 112.22 }, { "smiles": "C1C(OC(=N1)N)C2=CC=C(C=C2)Cl", "cid": 19752, "name": "Compound_19752", "mw": 196.64 }, { "smiles": "CC1=C2C(=C(C=CC2=CC=C1)C)C", "cid": 19753, "name": "Compound_19753", "mw": 170.25 }, { "smiles": "CCCSC", "cid": 19754, "name": "Compound_19754", "mw": 90.19 }, { "smiles": "CC1CCC2=CC=CC=C2C1", "cid": 19755, "name": "Compound_19755", "mw": 146.23 }, { "smiles": "C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3", "cid": 19756, "name": "Compound_19756", "mw": 184.2 }, { "smiles": "CC(=O)N1C(=O)OC(=N1)C=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 19757, "name": "Compound_19757", "mw": 265.18 }, { "smiles": "C1=CC=C(C=C1)P(=S)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 19758, "name": "Compound_19758", "mw": 294.36 }, { "smiles": "C1=CC=C(C=C1)[13C](=O)O", "cid": 19759, "name": "Compound_19759", "mw": 123.12 }, { "smiles": "C1CCC(CC1)[NH2+]C2CCCCC2.[N+](=O)([O-])[O-]", "cid": 19760, "name": "Compound_19760", "mw": 244.33 }, { "smiles": "C1COC([C@@H](O1)Cl)Cl", "cid": 19762, "name": "Compound_19762", "mw": 157.0 }, { "smiles": "CC1(C(=O)CCC1=O)C", "cid": 19763, "name": "Compound_19763", "mw": 126.16 }, { "smiles": "CCCCCCCCCCCCNC(=O)C", "cid": 19764, "name": "Compound_19764", "mw": 227.39 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)N(C)C", "cid": 19765, "name": "Compound_19765", "mw": 311.55 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)N(C)C", "cid": 19766, "name": "Compound_19766", "mw": 283.5 }, { "smiles": "CCOC(=O)C1=C2CCNC(C3=C2C(=CC=C3)N1)C", "cid": 19767, "name": "Compound_19767", "mw": 258.32 }, { "smiles": "CC1C2=C3C(=C(NC3=CC=C2)C(=O)N4CCCCC4)CCN1", "cid": 19768, "name": "Compound_19768", "mw": 297.4 }, { "smiles": "CC1C2=C3C(=CNC3=C(C=C2)Cl)CCN1", "cid": 19769, "name": "Compound_19769", "mw": 220.7 }, { "smiles": "CC1C2=C3C(=C(NC3=C(C=C2)Cl)CO)CCN1", "cid": 19770, "name": "Compound_19770", "mw": 250.73 }, { "smiles": "CC1C2=C3C(=CNC3=C(C=C2)Cl)CCN1C", "cid": 19771, "name": "Compound_19771", "mw": 234.73 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)N1CC1", "cid": 19772, "name": "Compound_19772", "mw": 309.54 }, { "smiles": "CCC(C)CCCC(C)CCCC(C)C", "cid": 19773, "name": "Compound_19773", "mw": 212.42 }, { "smiles": "CCCC(C)CCCC(C)CCCC(C)C", "cid": 19774, "name": "Compound_19774", "mw": 226.45 }, { "smiles": "CCCCCC(C)CCCC(C)CCCC(C)C", "cid": 19775, "name": "Compound_19775", "mw": 254.5 }, { "smiles": "CCNC(=O)C1=C(C=CC(=C1O)C(C)C)C", "cid": 19776, "name": "Compound_19776", "mw": 221.3 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)O)C(=O)NCC2=CC=CC=C2", "cid": 19777, "name": "Compound_19777", "mw": 283.37 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC)C(=O)NC2=CC=C(C=C2)O", "cid": 19778, "name": "Compound_19778", "mw": 299.37 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC(=O)C)C(=O)NCC(C2=CC=CC=C2)OC(=O)C", "cid": 19779, "name": "Compound_19779", "mw": 397.47 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC(=O)C)C(=O)NCCOC(=O)C", "cid": 19780, "name": "Compound_19780", "mw": 321.37 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC(=O)C)C(=O)NCCC2=CC=CC=C2", "cid": 19781, "name": "Compound_19781", "mw": 339.44 }, { "smiles": "CCCCOCCOCCOCC", "cid": 19782, "name": "Compound_19782", "mw": 190.28 }, { "smiles": "CC1C(=O)N(C(=O)C12CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C", "cid": 19783, "name": "Compound_19783", "mw": 360.43 }, { "smiles": "CC[NH+](CC)CCCC[NH+](CCCl)CCCl.[Cl-].[Cl-]", "cid": 19784, "name": "Compound_19784", "mw": 342.18 }, { "smiles": "CCN(CC)CCCCN(CCCl)CCCl", "cid": 19785, "name": "Compound_19785", "mw": 269.26 }, { "smiles": "CCCCCCOP(=O)(O)O", "cid": 19787, "name": "Compound_19787", "mw": 182.16 }, { "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2OC1=O.[Cl-]", "cid": 19788, "name": "Compound_19788", "mw": 270.76 }, { "smiles": "CCN(CC)CCN1C2=CC=CC=C2OC1=O", "cid": 19789, "name": "Compound_19789", "mw": 234.3 }, { "smiles": "C1=CC(=C(C=C1S(=O)(=O)N)N)SSC2=C(C=C(C=C2)S(=O)(=O)N)N", "cid": 19790, "name": "Compound_19790", "mw": 406.54 }, { "smiles": "C1CCN(CC1)CCN2C3=C(C=C(C=C3)Cl)NC4=CC=CC=C4C2=O", "cid": 19791, "name": "Compound_19791", "mw": 355.87 }, { "smiles": "CN(C)CCN1C2=CC=CC=C2NC3=C(C1=O)C=CC(=C3)OC", "cid": 19792, "name": "Compound_19792", "mw": 311.39 }, { "smiles": "CC1(CC(C2=CC=CC=C21)(C)C3=CC=CC=C3)C", "cid": 19793, "name": "Compound_19793", "mw": 236.36 }, { "smiles": "CCCCCCC#CC(=O)N", "cid": 19794, "name": "Compound_19794", "mw": 153.22 }, { "smiles": "C1=CC=C(C=C1)SSCC[NH3+].[Cl-]", "cid": 19795, "name": "Compound_19795", "mw": 221.78 }, { "smiles": "C1=CC=C(C=C1)SSCCN", "cid": 19796, "name": "Compound_19796", "mw": 185.32 }, { "smiles": "CN=C(N)NCC1=CC=CC=C1Cl", "cid": 19797, "name": "Compound_19797", "mw": 197.67 }, { "smiles": "C1=CC=C(C(=C1)CN=C(N)N)Br", "cid": 19798, "name": "Compound_19798", "mw": 228.09 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)CN=C(N)N", "cid": 19799, "name": "Compound_19799", "mw": 218.09 }, { "smiles": "CCCCCCC(CCCC)CO", "cid": 19800, "name": "Compound_19800", "mw": 186.34 }, { "smiles": "CCCCCCCC=CC=O", "cid": 19801, "name": "Compound_19801", "mw": 154.25 }, { "smiles": "CC(C)CC(=O)OCC=C(C)CCC=C(C)C", "cid": 19802, "name": "Compound_19802", "mw": 238.37 }, { "smiles": "CC=CC=CC(=O)C", "cid": 19803, "name": "Compound_19803", "mw": 110.16 }, { "smiles": "CN(C)C(=O)CC1=CC=CC2=C1CCCC2", "cid": 19804, "name": "Compound_19804", "mw": 217.31 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CC#CCN(CC)CC)CC#CCN(CC)CC)CC.Cl.Cl", "cid": 19805, "name": "Compound_19805", "mw": 503.52 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CC#CCN(CC)CC)CC#CCN(CC)CC)CC", "cid": 19806, "name": "Compound_19806", "mw": 430.59 }, { "smiles": "CCOC(=O)CO[NH3+].[Cl-]", "cid": 19807, "name": "Compound_19807", "mw": 155.58 }, { "smiles": "CCOC(=O)CON", "cid": 19808, "name": "Compound_19808", "mw": 119.12 }, { "smiles": "C1CC[NH+](CC1)CCSC2=NC3=CC=CC=C3O2.[Cl-]", "cid": 19809, "name": "Compound_19809", "mw": 298.84 }, { "smiles": "C1CCN(CC1)CCSC2=NC3=CC=CC=C3O2", "cid": 19810, "name": "Compound_19810", "mw": 262.38 }, { "smiles": "C[N+](C)(C)CC#CCC1CCCC1=O.[I-]", "cid": 19811, "name": "Compound_19811", "mw": 321.2 }, { "smiles": "CC(=O)CCC#CC[NH+]1CCCC1.C(=O)(C(=O)[O-])O", "cid": 19813, "name": "Compound_19813", "mw": 269.3 }, { "smiles": "CC(=O)CCC#CCN1CCCC1", "cid": 19814, "name": "Compound_19814", "mw": 179.26 }, { "smiles": "CC(=O)CCC#CC[NH+](C)C.C(=O)(C(=O)[O-])O", "cid": 19815, "name": "Compound_19815", "mw": 243.26 }, { "smiles": "CC(=O)CCC#CCN(C)C", "cid": 19816, "name": "Compound_19816", "mw": 153.22 }, { "smiles": "CC(=O)CCC#CC[N+](C)(C)C.[I-]", "cid": 19817, "name": "Compound_19817", "mw": 295.16 }, { "smiles": "CC(=O)OCC#CC[N+](C)(C)C.[I-]", "cid": 19819, "name": "Compound_19819", "mw": 297.14 }, { "smiles": "C(CCCCl)CCC(Cl)(Cl)Cl", "cid": 19821, "name": "Compound_19821", "mw": 237.99 }, { "smiles": "C[C@H]1C[C@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1OC3C(C(CC(O3)C)N(C)C)O)C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C", "cid": 19822, "name": "Compound_19822", "mw": 687.87 }, { "smiles": "CCC1(O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5([C@]4([C@H](CC3([C@@]2(O1)C(=O)CO)C)O)F)C)CC", "cid": 19823, "name": "Compound_19823", "mw": 462.56 }, { "smiles": "CN(C)CCCN1C2=C(C(=CC=C2)O)SC3=C1C=C(C=C3)Cl", "cid": 19824, "name": "Compound_19824", "mw": 334.87 }, { "smiles": "CN(C)CCCN1C2=C(C=CC(=C2)O)SC3=C1C=C(C=C3)Cl", "cid": 19825, "name": "Compound_19825", "mw": 334.87 }, { "smiles": "CC1CC(C(=O)O1)CC=C", "cid": 19826, "name": "Compound_19826", "mw": 140.18 }, { "smiles": "CC1=C(C(=C(C=C1)C(=O)O)O)O", "cid": 19827, "name": "Compound_19827", "mw": 168.15 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2SC3=CC(=C(C=C31)Cl)O", "cid": 19828, "name": "Compound_19828", "mw": 334.87 }, { "smiles": "COC1=CC(=CC(=C1O)O)C(=O)O", "cid": 19829, "name": "Compound_19829", "mw": 184.15 }, { "smiles": "CC(=O)C1=CC(=C(C(=C1)OC)O)O", "cid": 19830, "name": "Compound_19830", "mw": 182.17 }, { "smiles": "C1COCCN1CCCC(=O)C2=CC=CC=C2", "cid": 19831, "name": "Compound_19831", "mw": 233.31 }, { "smiles": "C1COCC[NH+]1CCCC(=O)C2=CC=CC=C2.[Cl-]", "cid": 19832, "name": "Compound_19832", "mw": 269.77 }, { "smiles": "CCCC[NH+](CCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCC.[Cl-]", "cid": 19833, "name": "Compound_19833", "mw": 391.0 }, { "smiles": "CCCCN(CCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCC", "cid": 19834, "name": "Compound_19834", "mw": 354.54 }, { "smiles": "C(CCCCO)CCCCO", "cid": 19835, "name": "Compound_19835", "mw": 160.26 }, { "smiles": "CC(=O)[C@@]12[C@@H](CC3C1([C@H](C(C4C3CCC5=CC(=O)CCC45C)O)F)C)OC(O2)(C)C", "cid": 19836, "name": "Compound_19836", "mw": 420.52 }, { "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)N(C)C", "cid": 19837, "name": "Compound_19837", "mw": 207.27 }, { "smiles": "CCOC(=O)C(C)(C)C", "cid": 19838, "name": "Compound_19838", "mw": 130.19 }, { "smiles": "CNNCCOC1=CC=CC=C1", "cid": 19840, "name": "Compound_19840", "mw": 166.22 }, { "smiles": "CNC(=O)OC1=CC=CC=C1Cl", "cid": 19841, "name": "Compound_19841", "mw": 185.61 }, { "smiles": "CC1=CC(=C(C=C1)C(C)C)OC(=O)NC", "cid": 19842, "name": "Compound_19842", "mw": 207.27 }, { "smiles": "CN(C)C(=O)OCC#CCN1CCCC1", "cid": 19843, "name": "Compound_19843", "mw": 210.28 }, { "smiles": "COC1=C(C=CC(=C1)C(=O)OC)O", "cid": 19844, "name": "Compound_19844", "mw": 182.17 }, { "smiles": "CCOC(=O)C1=CC(=C(C(=C1)OC)O)OC", "cid": 19845, "name": "Compound_19845", "mw": 226.23 }, { "smiles": "CC(C)OCC(C)O", "cid": 19846, "name": "Compound_19846", "mw": 118.18 }, { "smiles": "C(CS(=O)(=O)CCCl)S(=O)(=O)CCCl", "cid": 19847, "name": "Compound_19847", "mw": 283.2 }, { "smiles": "C[N+]1=CC=CC2=CC=CC=C21.[I-]", "cid": 19848, "name": "Compound_19848", "mw": 271.1 }, { "smiles": "C[N+]1=CC2=CC=CC=C2C=C1.[I-]", "cid": 19850, "name": "Compound_19850", "mw": 271.1 }, { "smiles": "C[N+]1=C(C2=CC(=C(C=C2CC1)OC)OC)CC3=CC(=C(C=C3)OC)OC.[I-]", "cid": 19852, "name": "Compound_19852", "mw": 483.35 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2OC3=NC(=NC(=N3)OC4=CC=CC5=CC=CC=C54)OC6=CC=CC7=CC=CC=C76", "cid": 19854, "name": "Compound_19854", "mw": 507.55 }, { "smiles": "CCC(CC)COC(=O)C=C", "cid": 19855, "name": "Compound_19855", "mw": 156.22 }, { "smiles": "CC(CCC1=CC=CC=C1)C(C(=O)NN)NC(=O)C", "cid": 19857, "name": "Compound_19857", "mw": 263.34 }, { "smiles": "C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)[O-])N)O)S(=O)(=O)[O-].[Na+].[Na+]", "cid": 19858, "name": "Compound_19858", "mw": 363.28 }, { "smiles": "C1=CC(=C(C=C1Br)Cl)O", "cid": 19859, "name": "Compound_19859", "mw": 207.45 }, { "smiles": "C1=CC(=C(C=C1C(=O)O)Cl)O", "cid": 19860, "name": "Compound_19860", "mw": 172.57 }, { "smiles": "CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1", "cid": 19861, "name": "Compound_19861", "mw": 290.41 }, { "smiles": "CCCCOCC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl", "cid": 19862, "name": "Compound_19862", "mw": 335.23 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#CCOC(=O)CCC4=CC=CC=C4)O)CCC5=C3C=CC(=C5)OC", "cid": 19863, "name": "Compound_19863", "mw": 472.63 }, { "smiles": "CC[NH+](CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Br)C3=CC=CC=N3.[Cl-]", "cid": 19866, "name": "Compound_19866", "mw": 451.8 }, { "smiles": "CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Br)C3=CC=CC=N3", "cid": 19867, "name": "Compound_19867", "mw": 415.34 }, { "smiles": "CC1CC(=O)NC2=CC=CC=C2N1", "cid": 19868, "name": "Compound_19868", "mw": 176.22 }, { "smiles": "C1(C(OC(=O)O1)Cl)Cl", "cid": 19869, "name": "Compound_19869", "mw": 156.95 }, { "smiles": "C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)C(=O)O", "cid": 19870, "name": "Compound_19870", "mw": 201.56 }, { "smiles": "CCC(C(C)(C)C)O", "cid": 19871, "name": "Compound_19871", "mw": 116.2 }, { "smiles": "CCC(CCCCCC(=O)O)C(=O)O", "cid": 19872, "name": "Compound_19872", "mw": 202.25 }, { "smiles": "CC1=C(C(=C(C=C1)OC(=O)NC)C)C", "cid": 19873, "name": "Compound_19873", "mw": 193.25 }, { "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)I)C(Cl)(Cl)Cl)I", "cid": 19874, "name": "Compound_19874", "mw": 537.39 }, { "smiles": "CC(C1=CC=CC=C1)NNC(=O)C", "cid": 19875, "name": "Compound_19875", "mw": 178.23 }, { "smiles": "CC1=CC(=C(C(=C1)C)C2=CC=CC=C2)C", "cid": 19876, "name": "Compound_19876", "mw": 196.29 }, { "smiles": "C1=CC(=C(C(=C1O)O)Cl)Cl", "cid": 19877, "name": "Compound_19877", "mw": 179.0 }, { "smiles": "CC(C)(C)C1=CC=NC=C1", "cid": 19878, "name": "Compound_19878", "mw": 135.21 }, { "smiles": "CC(C1=CC=CC=C1)N[NH3+].OS(=O)(=O)[O-]", "cid": 19879, "name": "Compound_19879", "mw": 234.28 }, { "smiles": "CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)O)O)O", "cid": 19880, "name": "Compound_19880", "mw": 536.66 }, { "smiles": "CC1C(C(C(C(O1)O[C@H]2CC[C@@]3(C4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O", "cid": 19881, "name": "Compound_19881", "mw": 552.66 }, { "smiles": "C[Si](C)(O[Si](C)(C1=CC=CC=C1)C2=CC=CC=C2)O[Si](C)(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 19882, "name": "Compound_19882", "mw": 484.82 }, { "smiles": "CNC(=O)OC1=CC=CC=C1[N+](C)(C)C.[I-]", "cid": 19884, "name": "Compound_19884", "mw": 336.17 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[I-]", "cid": 19886, "name": "Compound_19886", "mw": 336.17 }, { "smiles": "CNC(=O)OC1=CC=C(C=C1)[N+](C)(C)C.[I-]", "cid": 19888, "name": "Compound_19888", "mw": 336.17 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=S)O2", "cid": 19890, "name": "Compound_19890", "mw": 162.21 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)C2=CC=CS2", "cid": 19891, "name": "Compound_19891", "mw": 214.29 }, { "smiles": "CCCCCCCCOP(=O)(O)O", "cid": 19892, "name": "Compound_19892", "mw": 210.21 }, { "smiles": "CCOC(=O)C(=NNC1=CC=CC(=C1)C)C#N", "cid": 19893, "name": "Compound_19893", "mw": 231.26 }, { "smiles": "CCOC(=O)C(=NNC1=CC=C(C=C1)Cl)C#N", "cid": 19894, "name": "Compound_19894", "mw": 251.67 }, { "smiles": "CN1C=C(C=N1)[N+](=O)[O-]", "cid": 19895, "name": "Compound_19895", "mw": 127.1 }, { "smiles": "CN(C1=CC=CC=C1)C2=NC(=NC(=N2)Cl)Cl", "cid": 19896, "name": "Compound_19896", "mw": 255.11 }, { "smiles": "CN(C1=CC=CC=C1)C2=NC(=NC(=N2)Cl)N(C)C3=CC=CC=C3", "cid": 19897, "name": "Compound_19897", "mw": 325.8 }, { "smiles": "CC1=C(C=C(C(=C1[N+](=O)[O-])O)C(C)(C)C)[N+](=O)[O-]", "cid": 19898, "name": "Compound_19898", "mw": 254.24 }, { "smiles": "C1CC2CCC1C[NH+](C2)CCC(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", "cid": 19899, "name": "Compound_19899", "mw": 355.95 }, { "smiles": "C1CC2CCC1CN(C2)CCC(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 19900, "name": "Compound_19900", "mw": 319.49 }, { "smiles": "CCC1=CN=CC(=C1)C", "cid": 19901, "name": "Compound_19901", "mw": 121.18 }, { "smiles": "C(=NN)(NN)NN", "cid": 19903, "name": "Compound_19903", "mw": 104.12 }, { "smiles": "CC1=NC(=NC(=N1)OC)OC", "cid": 19904, "name": "Compound_19904", "mw": 155.16 }, { "smiles": "C1=CC(=C(C=C1Cl)N=NC(C#N)C#N)Cl", "cid": 19905, "name": "Compound_19905", "mw": 239.06 }, { "smiles": "COC1=CC2=C(CC(CC2)[NH3+])C=C1.[Cl-]", "cid": 19906, "name": "Compound_19906", "mw": 213.71 }, { "smiles": "COC1=CC2=C(CC(CC2)N)C=C1", "cid": 19907, "name": "Compound_19907", "mw": 177.25 }, { "smiles": "C1=CC=C(C=C1)C=CC2=CC=CC=C2[N+](=O)[O-]", "cid": 19908, "name": "Compound_19908", "mw": 225.25 }, { "smiles": "C1=NN=C(S1)N", "cid": 19909, "name": "Compound_19909", "mw": 101.13 }, { "smiles": "C1=CC2=C(C=CC(=C2N=C1)O)[N+](=O)[O-]", "cid": 19910, "name": "Compound_19910", "mw": 190.16 }, { "smiles": "CN1C=C(C2=CC(=C(C=C21)O)N=NC(=[NH2+])N)O.CS(=O)(=O)[O-]", "cid": 19911, "name": "Compound_19911", "mw": 329.34 }, { "smiles": "CN1C=C(C2=CC(=C(C=C21)O)N=NC(=N)N)O", "cid": 19912, "name": "Compound_19912", "mw": 233.23 }, { "smiles": "CC(C1=CC=CC=C1)OC", "cid": 19913, "name": "Compound_19913", "mw": 136.19 }, { "smiles": "C1=CC(=CN=C1)C(=O)N=[N+]=[N-]", "cid": 19914, "name": "Compound_19914", "mw": 148.12 }, { "smiles": "CC(C)CCCC(C)[NH2+]C(C)C.[Cl-]", "cid": 19916, "name": "Compound_19916", "mw": 207.79 }, { "smiles": "CC(C)CCCC(C)NC(C)C", "cid": 19917, "name": "Compound_19917", "mw": 171.33 }, { "smiles": "CCC1=NC=NC2=CC(=C(C=C21)OC)OC", "cid": 19918, "name": "Compound_19918", "mw": 218.26 }, { "smiles": "CCOCC1CO1", "cid": 19919, "name": "Compound_19919", "mw": 102.13 }, { "smiles": "CC(C)OCC1CO1", "cid": 19920, "name": "Compound_19920", "mw": 116.16 }, { "smiles": "CCCCCCCCCCC(C(=O)OC)S(=O)(=O)O", "cid": 19922, "name": "Compound_19922", "mw": 294.41 }, { "smiles": "CCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O", "cid": 19924, "name": "Compound_19924", "mw": 322.47 }, { "smiles": "CCCCCCCCCCCCCCC(C(=O)OCC)S(=O)(=O)O", "cid": 19926, "name": "Compound_19926", "mw": 364.55 }, { "smiles": "CC(C)(C)N1CC1", "cid": 19927, "name": "Compound_19927", "mw": 99.18 }, { "smiles": "C1=CC(=C(C(=C1)Cl)O)O", "cid": 19928, "name": "Compound_19928", "mw": 144.56 }, { "smiles": "C1=CC(=CC=C1C2=C(C(=CC(=C2)Cl)C(=O)NC3=CC=C(C=C3)Cl)O)Cl", "cid": 19929, "name": "Compound_19929", "mw": 392.67 }, { "smiles": "CC1(N=C(N=C(N1C2=CC=CC=C2)N)N)C", "cid": 19931, "name": "Compound_19931", "mw": 217.28 }, { "smiles": "C1=CC(=CC=C1N=C(N)N=C(N)N)Cl", "cid": 19933, "name": "Compound_19933", "mw": 211.66 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCC[NH+](C)C.[Cl-]", "cid": 19934, "name": "Compound_19934", "mw": 305.85 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN(C)C", "cid": 19935, "name": "Compound_19935", "mw": 269.39 }, { "smiles": "C1(=C(C(C(C(C1=O)(Cl)Cl)(Cl)Cl)(Cl)Cl)Cl)Cl", "cid": 19936, "name": "Compound_19936", "mw": 371.69 }, { "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@]35[C@H](O5)[C@@H]([C@@H]4C6=COC(=O)C=C6)O)C)O", "cid": 19937, "name": "Compound_19937", "mw": 400.52 }, { "smiles": "CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC[C@]4([C@]35[C@H](O5)[C@@H]([C@@H]4C6=COC(=O)C=C6)OC(=O)C)C)C", "cid": 19938, "name": "Compound_19938", "mw": 484.59 }, { "smiles": "CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.CC(=O)[O-].CC(=O)[O-]", "cid": 19939, "name": "Compound_19939", "mw": 574.77 }, { "smiles": "CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)C", "cid": 19940, "name": "Compound_19940", "mw": 426.55 }, { "smiles": "CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](C[C@@H]5[C@@]4(C3CC[C@@]2(C1)O)O5)C6=COC(=O)C=C6)C)C", "cid": 19941, "name": "Compound_19941", "mw": 442.55 }, { "smiles": "CC1=NC(=N)N(C(=N1)N)O", "cid": 19942, "name": "Compound_19942", "mw": 141.13 }, { "smiles": "C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31.[Cl-].[Cl-]", "cid": 19943, "name": "Compound_19943", "mw": 255.15 }, { "smiles": "CC(C)CCC(C)C(C)C", "cid": 19944, "name": "Compound_19944", "mw": 142.29 }, { "smiles": "C(CSCC(C(=O)O)N)C(=O)O", "cid": 19945, "name": "Compound_19945", "mw": 193.22 }, { "smiles": "C[N+](C)(C)CC1(COC1)COC2=CC=C(C=C2)Cl.[Br-]", "cid": 19946, "name": "Compound_19946", "mw": 350.68 }, { "smiles": "C[N+](C)(C)CC1(COC1)COC2=C(C=C(C=C2)Cl)Cl.[Br-]", "cid": 19948, "name": "Compound_19948", "mw": 385.13 }, { "smiles": "C(CCCN=C=O)CCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O", "cid": 19950, "name": "Compound_19950", "mw": 478.59 }, { "smiles": "CCC(CC)C=C", "cid": 19951, "name": "Compound_19951", "mw": 98.19 }, { "smiles": "CNC1=NC=NC=N1", "cid": 19952, "name": "Compound_19952", "mw": 110.12 }, { "smiles": "CN(C)C1=NC=NC=N1", "cid": 19953, "name": "Compound_19953", "mw": 124.15 }, { "smiles": "C1=CC=C(C=C1)CNC2=NC=NC=N2", "cid": 19954, "name": "Compound_19954", "mw": 186.22 }, { "smiles": "C1=CC=C(C=C1)NC2=NC=NC=N2", "cid": 19955, "name": "Compound_19955", "mw": 172.19 }, { "smiles": "C1=NC(=O)NC(=N1)N", "cid": 19956, "name": "Compound_19956", "mw": 112.09 }, { "smiles": "CC1CC=C(C1=O)C", "cid": 19957, "name": "Compound_19957", "mw": 110.16 }, { "smiles": "C1=CC(=CC=C1N=C=S)N=C=S", "cid": 19958, "name": "Compound_19958", "mw": 192.27 }, { "smiles": "CN1C2=CC=CC=C2C3=C1N=C(N=N3)NCCCO", "cid": 19959, "name": "Compound_19959", "mw": 257.3 }, { "smiles": "C(CCCO)CCN", "cid": 19960, "name": "Compound_19960", "mw": 117.19 }, { "smiles": "CCCCCCC(=O)N1C2C1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC", "cid": 19961, "name": "Compound_19961", "mw": 446.5 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)NC5CCCCC5", "cid": 19962, "name": "Compound_19962", "mw": 416.48 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)N(C)C", "cid": 19963, "name": "Compound_19963", "mw": 362.39 }, { "smiles": "CCOC(=O)N1C2C1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC", "cid": 19964, "name": "Compound_19964", "mw": 406.4 }, { "smiles": "CC(=C)CCC=C", "cid": 19965, "name": "Compound_19965", "mw": 96.17 }, { "smiles": "CCCC=CC", "cid": 19966, "name": "Compound_19966", "mw": 84.16 }, { "smiles": "CC1=CC=[N+](C2=CC=CC=C12)[O-]", "cid": 19968, "name": "Compound_19968", "mw": 159.19 }, { "smiles": "C1CC=CC=CC1", "cid": 19969, "name": "Compound_19969", "mw": 94.16 }, { "smiles": "CCCC(=O)N1C2C1C3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC", "cid": 19970, "name": "Compound_19970", "mw": 404.42 }, { "smiles": "CCC(=O)N1C2C1C3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC", "cid": 19971, "name": "Compound_19971", "mw": 390.4 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)OC", "cid": 19972, "name": "Compound_19972", "mw": 349.34 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@H]2COC(=O)N)O)N4C)OC", "cid": 19973, "name": "Compound_19973", "mw": 349.34 }, { "smiles": "CCC(C)CCC=C(C)C", "cid": 19974, "name": "Compound_19974", "mw": 140.27 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)CC(=O)NC2=CC=CC=C2.[Cl-]", "cid": 19975, "name": "Compound_19975", "mw": 375.9 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CCC[N+](C)(C)CC(=O)NC2=CC=CC=C2.[Cl-]", "cid": 19977, "name": "Compound_19977", "mw": 403.95 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[N+](C)(C)CC(=O)NC2=CC=CC=C2.[Cl-]", "cid": 19979, "name": "Compound_19979", "mw": 396.32 }, { "smiles": "C1=CC=C(C=C1)N=NC(C2=CC=C(C=C2)Cl)C(C#N)C#N", "cid": 19981, "name": "Compound_19981", "mw": 294.75 }, { "smiles": "CNC(=O)OC1=CC=CC=C1OCC=C", "cid": 19983, "name": "Compound_19983", "mw": 207.23 }, { "smiles": "CC1(OC2C(OC3C(C2O1)OC(O3)(C)C)CO)C", "cid": 19984, "name": "Compound_19984", "mw": 260.29 }, { "smiles": "CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=COC(=O)C=C5)C)C=O", "cid": 19985, "name": "Compound_19985", "mw": 458.55 }, { "smiles": "CCC1(CCOC1=O)C2=CC=CC=C2", "cid": 19986, "name": "Compound_19986", "mw": 190.24 }, { "smiles": "CCN(C1=NC(=NC(=N1)Cl)N(CC)C(=O)C)C(=O)C", "cid": 19987, "name": "Compound_19987", "mw": 285.74 }, { "smiles": "COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O", "cid": 19988, "name": "Compound_19988", "mw": 308.31 }, { "smiles": "CC1=CC=CC=C1N2C(=O)C=CC2=O", "cid": 19989, "name": "Compound_19989", "mw": 187.2 }, { "smiles": "C(CNCCNCCNCCNCCN)N", "cid": 19990, "name": "Compound_19990", "mw": 232.38 }, { "smiles": "C1=CC=C(C=C1)C(=O)C=CC(=O)C2=CC=CC=C2", "cid": 19991, "name": "Compound_19991", "mw": 236.27 }, { "smiles": "C1=CC=C(C=C1)[I+]C2=CC=C(C=C2)[N+](=O)[O-].[Br-]", "cid": 19992, "name": "Compound_19992", "mw": 406.02 }, { "smiles": "CCCCC1=CC(=CC=C1)O", "cid": 19994, "name": "Compound_19994", "mw": 150.22 }, { "smiles": "CN(C)C1=NC2=CC=CC=C2S1", "cid": 19995, "name": "Compound_19995", "mw": 178.26 }, { "smiles": "C=CC(=O)OCCOCCOC(=O)C=C", "cid": 19996, "name": "Compound_19996", "mw": 214.22 }, { "smiles": "C=COC(=O)CCCCC(=O)OC=C", "cid": 19997, "name": "Compound_19997", "mw": 198.22 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2", "cid": 19998, "name": "Compound_19998", "mw": 211.26 }, { "smiles": "CCC(=O)[O-].CCC(=O)[O-].[Ca+2]", "cid": 19999, "name": "Compound_19999", "mw": 186.22 }, { "smiles": "C[N+](C)(C)CCOCCN1CCCC1=O.[I-]", "cid": 20000, "name": "Compound_20000", "mw": 342.22 }, { "smiles": "CCC#CC[N+](C)(C)C.[I-]", "cid": 20002, "name": "Compound_20002", "mw": 253.13 }, { "smiles": "C[N+](C)(C)CCOCN1CCCC1=O.[I-]", "cid": 20004, "name": "Compound_20004", "mw": 328.19 }, { "smiles": "CC(CC1=CC=CC=C1)N(C)C", "cid": 20006, "name": "Compound_20006", "mw": 163.26 }, { "smiles": "CC1=C2C=CC3=C(C2=CC=C1)C4=CC=CC=C4C=C3", "cid": 20008, "name": "Compound_20008", "mw": 242.32 }, { "smiles": "CCOC(=O)CCN1CC1", "cid": 20009, "name": "Compound_20009", "mw": 143.19 }, { "smiles": "CCN(CC)CC#C", "cid": 20010, "name": "Compound_20010", "mw": 111.19 }, { "smiles": "C1N2CN3CN1C[N+](C2)(C3)CC=CCl.[Cl-]", "cid": 20011, "name": "Compound_20011", "mw": 251.16 }, { "smiles": "C(CCCCCC(=O)NN)CCCCC(=O)NN", "cid": 20013, "name": "Compound_20013", "mw": 258.37 }, { "smiles": "C1=CC=C(C(=C1)CN=CCCCCC=NCC2=CC=CC=C2O)O", "cid": 20014, "name": "Compound_20014", "mw": 324.42 }, { "smiles": "CC(CN1CCCCCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 20015, "name": "Compound_20015", "mw": 323.48 }, { "smiles": "CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)O)N3CCC4=CC=CC=C4C3", "cid": 20016, "name": "Compound_20016", "mw": 357.5 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC", "cid": 20017, "name": "Compound_20017", "mw": 452.81 }, { "smiles": "CCSC[NH+]1CC[NH+](C1)CSCC.[Cl-].[Cl-]", "cid": 20018, "name": "Compound_20018", "mw": 293.33 }, { "smiles": "CCSCN1CCN(C1)CSCC", "cid": 20019, "name": "Compound_20019", "mw": 220.41 }, { "smiles": "C[NH+](C)CCCN1C(=O)C[NH2+]C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.[Cl-].[Cl-]", "cid": 20020, "name": "Compound_20020", "mw": 448.8 }, { "smiles": "CN(C)CCCN1C(=O)CNC(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F", "cid": 20021, "name": "Compound_20021", "mw": 375.88 }, { "smiles": "CC[NH+](CC)CCCN1C(=O)C[NH2+]C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.[Cl-].[Cl-]", "cid": 20022, "name": "Compound_20022", "mw": 476.85 }, { "smiles": "CCN(CC)CCCN1C(=O)CNC(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F", "cid": 20023, "name": "Compound_20023", "mw": 403.93 }, { "smiles": "CC=CCO", "cid": 20024, "name": "Compound_20024", "mw": 72.11 }, { "smiles": "CC(=O)N(C=C)C1=CC=CC=C1", "cid": 20025, "name": "Compound_20025", "mw": 161.2 }, { "smiles": "CC(C(=O)C)Cl", "cid": 20026, "name": "Compound_20026", "mw": 106.55 }, { "smiles": "CCCCOC(=S)SC(=S)OCCCC", "cid": 20027, "name": "Compound_20027", "mw": 266.45 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)N(CCF)CCF)C(=O)O", "cid": 20028, "name": "Compound_20028", "mw": 376.4 }, { "smiles": "C1=CC(=CC=C1CCCC(=O)O)N(CCF)CCCl", "cid": 20029, "name": "Compound_20029", "mw": 287.76 }, { "smiles": "C1=CC(=CC=C1CCCC(=O)O)N(CCF)CCF", "cid": 20030, "name": "Compound_20030", "mw": 271.31 }, { "smiles": "COC(=O)CCCC1=CC=C(C=C1)[NH2+]CCF.[Cl-]", "cid": 20031, "name": "Compound_20031", "mw": 275.75 }, { "smiles": "COC(=O)CCCC1=CC=C(C=C1)NCCF", "cid": 20032, "name": "Compound_20032", "mw": 239.29 }, { "smiles": "C1=CC(=CC=C1C=CC(=O)O)N(CCF)CCCl", "cid": 20033, "name": "Compound_20033", "mw": 271.72 }, { "smiles": "C1=CC(=CC=C1CCC(=O)O)N(CCF)CCF", "cid": 20034, "name": "Compound_20034", "mw": 257.28 }, { "smiles": "C1=CC(=CC=C1C=CC(=O)O)N(CCF)CCF", "cid": 20035, "name": "Compound_20035", "mw": 255.26 }, { "smiles": "CC(C)SSC(C(Cl)Cl)Cl", "cid": 20036, "name": "Compound_20036", "mw": 239.62 }, { "smiles": "C1=CC=C2C(=C1)NC3=CC=CC=C3[As]2O[As]4C5=CC=CC=C5NC6=CC=CC=C64", "cid": 20037, "name": "Compound_20037", "mw": 500.27 }, { "smiles": "C1CCN(CC1)C2=CC=CC=C2", "cid": 20038, "name": "Compound_20038", "mw": 161.25 }, { "smiles": "C1C[C@@H](O[C@@H]1CO)N2C=NC3=C(N=CN=C32)N", "cid": 20039, "name": "Compound_20039", "mw": 235.25 }, { "smiles": "CCCCCCCCC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]", "cid": 20040, "name": "Compound_20040", "mw": 296.32 }, { "smiles": "CCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O", "cid": 20041, "name": "Compound_20041", "mw": 254.24 }, { "smiles": "CC(C)(C)C1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]", "cid": 20042, "name": "Compound_20042", "mw": 240.21 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=C(C(=C2)[N+](=O)[O-])O)[N+](=O)[O-]", "cid": 20043, "name": "Compound_20043", "mw": 260.2 }, { "smiles": "C1CCC(CC1)C2=CC(=C(C(=C2)[N+](=O)[O-])O)[N+](=O)[O-]", "cid": 20044, "name": "Compound_20044", "mw": 266.25 }, { "smiles": "CC1(CCC(C(C1)(C)CN=C=O)N=C=O)C", "cid": 20045, "name": "Compound_20045", "mw": 222.29 }, { "smiles": "CC1C(CCC1(C)O)C(=C)C", "cid": 20046, "name": "Compound_20046", "mw": 154.25 }, { "smiles": "C[C@]12CCC3C([C@@]14[C@H](O4)[C@@H]([C@@H]2C5=COC(=O)C=C5)O)CC[C@]6([C@@]3(CC[C@@H](C6)O)C)O", "cid": 20047, "name": "Compound_20047", "mw": 416.51 }, { "smiles": "C(CSC[C@@H](C(=O)O)N)[NH3+].[Cl-]", "cid": 20048, "name": "Compound_20048", "mw": 200.69 }, { "smiles": "C(CSCC(C(=O)O)N)N", "cid": 20049, "name": "Compound_20049", "mw": 164.23 }, { "smiles": "CCCCCCC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O", "cid": 20050, "name": "Compound_20050", "mw": 268.27 }, { "smiles": "CC1CC(=O)OC1=O", "cid": 20051, "name": "Compound_20051", "mw": 114.1 }, { "smiles": "CCCCCCCCC(CBr)Br", "cid": 20052, "name": "Compound_20052", "mw": 300.08 }, { "smiles": "CCCCCCCCC1C(=O)NC(=O)N(C1=O)C2CCC(CC2)O", "cid": 20053, "name": "Compound_20053", "mw": 338.45 }, { "smiles": "C1CCC(CC1)C2C(=O)NC(=O)N(C2=O)C3CCC(CC3)O", "cid": 20054, "name": "Compound_20054", "mw": 308.38 }, { "smiles": "CNC(=O)CC1=CC(=CC(=C1)Cl)N", "cid": 20055, "name": "Compound_20055", "mw": 198.65 }, { "smiles": "CC(=NP(=S)(OC1=CC=C(C=C1)Cl)OC2=CC=C(C=C2)Cl)N", "cid": 20056, "name": "Compound_20056", "mw": 375.22 }, { "smiles": "CC(C)CC1CCCC=C1", "cid": 20057, "name": "Compound_20057", "mw": 138.25 }, { "smiles": "CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C", "cid": 20058, "name": "Compound_20058", "mw": 370.31 }, { "smiles": "CC(CC1=CC=CC=C1)[NH2+]CC[NH2+]C(C)CC2=CC=CC=C2.[Cl-].[Cl-]", "cid": 20059, "name": "Compound_20059", "mw": 369.38 }, { "smiles": "CC(CC1=CC=CC=C1)NCCNC(C)CC2=CC=CC=C2", "cid": 20060, "name": "Compound_20060", "mw": 296.46 }, { "smiles": "C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)N", "cid": 20061, "name": "Compound_20061", "mw": 183.21 }, { "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C#N", "cid": 20062, "name": "Compound_20062", "mw": 193.12 }, { "smiles": "CCCSCC", "cid": 20063, "name": "Compound_20063", "mw": 104.22 }, { "smiles": "CCOC(=O)NN", "cid": 20064, "name": "Compound_20064", "mw": 104.11 }, { "smiles": "CC(=O)C(C(=O)NC)Cl", "cid": 20065, "name": "Compound_20065", "mw": 149.58 }, { "smiles": "CC#CCCCCC#CC", "cid": 20066, "name": "Compound_20066", "mw": 134.22 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3([C@@H]2COC(=O)N)OC)N4C(=O)C5=CC=CC=C5)N", "cid": 20067, "name": "Compound_20067", "mw": 438.44 }, { "smiles": "CCNC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", "cid": 20068, "name": "Compound_20068", "mw": 362.39 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)NC", "cid": 20069, "name": "Compound_20069", "mw": 348.36 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)N5CC5", "cid": 20070, "name": "Compound_20070", "mw": 360.37 }, { "smiles": "CC(C)OC(=O)C(C1=CC=CC=C1)O", "cid": 20071, "name": "Compound_20071", "mw": 194.23 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C=C2", "cid": 20072, "name": "Compound_20072", "mw": 235.29 }, { "smiles": "CC(=O)NC1=CC2=C(C=CC3=CC=CC=C32)C=C1", "cid": 20073, "name": "Compound_20073", "mw": 235.29 }, { "smiles": "CCCCOC(=O)CCCCC(=O)OCC1=CC=CC=C1", "cid": 20074, "name": "Compound_20074", "mw": 292.37 }, { "smiles": "CCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCC", "cid": 20075, "name": "Compound_20075", "mw": 454.74 }, { "smiles": "CC1=C(C2=CC=CC=C2N1)CCN3CCN(CC3)C4=CC=CC=C4", "cid": 20076, "name": "Compound_20076", "mw": 319.45 }, { "smiles": "C1=NC=NC(=N1)N", "cid": 20077, "name": "Compound_20077", "mw": 96.09 }, { "smiles": "CCNC1=NC=NC=N1", "cid": 20078, "name": "Compound_20078", "mw": 124.15 }, { "smiles": "C(=O)(C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl", "cid": 20079, "name": "Compound_20079", "mw": 308.76 }, { "smiles": "CC1CCCCCC1", "cid": 20082, "name": "Compound_20082", "mw": 112.22 }, { "smiles": "CCCCCCC(C)O", "cid": 20083, "name": "Compound_20083", "mw": 130.23 }, { "smiles": "CC(C)NC(=O)NC(C)C", "cid": 20084, "name": "Compound_20084", "mw": 144.22 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)N=NC2=CC=CC=C2", "cid": 20085, "name": "Compound_20085", "mw": 239.28 }, { "smiles": "C1CN1CCC(=O)OCCOC(=O)CCN2CC2", "cid": 20086, "name": "Compound_20086", "mw": 256.3 }, { "smiles": "CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C", "cid": 20087, "name": "Compound_20087", "mw": 234.38 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)NN", "cid": 20088, "name": "Compound_20088", "mw": 298.51 }, { "smiles": "C1CN(CCN1)CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4", "cid": 20090, "name": "Compound_20090", "mw": 382.9 }, { "smiles": "CN(C)CCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.Cl.Cl", "cid": 20091, "name": "Compound_20091", "mw": 446.78 }, { "smiles": "CN(C)CCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F", "cid": 20092, "name": "Compound_20092", "mw": 373.86 }, { "smiles": "CCN(CC)CCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.Cl.Cl", "cid": 20093, "name": "Compound_20093", "mw": 474.84 }, { "smiles": "CCN(CC)CCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F", "cid": 20094, "name": "Compound_20094", "mw": 401.91 }, { "smiles": "CC(C)(C)NC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 20095, "name": "Compound_20095", "mw": 194.23 }, { "smiles": "CC1=C(OC2=C(C(=CC(=C12)OC)C=O)OC)C", "cid": 20096, "name": "Compound_20096", "mw": 234.25 }, { "smiles": "CCOC(=O)C1=CC(=CC(=C1)O)O.CCOC(=O)C1=CC(=CC(=C1)O)O.O", "cid": 20097, "name": "Compound_20097", "mw": 382.37 }, { "smiles": "CCOC(=O)C1=CC(=CC(=C1)O)O", "cid": 20098, "name": "Compound_20098", "mw": 182.17 }, { "smiles": "CC#CCC1(CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)C)C)O", "cid": 20099, "name": "Compound_20099", "mw": 366.5 }, { "smiles": "CC12CCC3C(C1CC[C@@H]2O)CCC4=C3C(=CC(=C4)O)O", "cid": 20100, "name": "Compound_20100", "mw": 288.39 }, { "smiles": "CC(=O)OC1=CC2=C(C3CCC4(C(C3CC2)CCC4=O)C)C(=C1)OC(=O)C", "cid": 20101, "name": "Compound_20101", "mw": 370.45 }, { "smiles": "CC12CCC3C(C1CC=C2SC)CCC4=C3C=CC(=C4)O", "cid": 20102, "name": "Compound_20102", "mw": 300.47 }, { "smiles": "CC(=O)O[C@]12C=CC(=O)C=C1CCC3C2CCC4(C3CC[C@@H]4O)C", "cid": 20103, "name": "Compound_20103", "mw": 330.42 }, { "smiles": "CC(=O)OC12C=CC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C", "cid": 20104, "name": "Compound_20104", "mw": 328.41 }, { "smiles": "CCSC1=NC(=NC(=N1)NC(C)C)NC(C)C", "cid": 20105, "name": "Compound_20105", "mw": 255.39 }, { "smiles": "C=CC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 20106, "name": "Compound_20106", "mw": 341.84 }, { "smiles": "CS(=O)(=O)OCCNCC(C(CNCCOS(=O)(=O)C)O)O", "cid": 20107, "name": "Compound_20107", "mw": 364.44 }, { "smiles": "CCNC1=NC(=NC=N1)NCC", "cid": 20108, "name": "Compound_20108", "mw": 167.22 }, { "smiles": "CC1=CC=C(C=C1)OC2=NC(=NC(=N2)N)OC3=CC=C(C=C3)C", "cid": 20109, "name": "Compound_20109", "mw": 308.34 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)N5CCCCC5", "cid": 20110, "name": "Compound_20110", "mw": 402.45 }, { "smiles": "CCCCOCCCCO", "cid": 20111, "name": "Compound_20111", "mw": 146.23 }, { "smiles": "CC(CC(=O)C)O", "cid": 20112, "name": "Compound_20112", "mw": 102.13 }, { "smiles": "CC(C)(C1=CC(=C(C(=C1)Br)OCCO)Br)C2=CC(=C(C(=C2)Br)OCCO)Br", "cid": 20113, "name": "Compound_20113", "mw": 631.98 }, { "smiles": "C1CC[C@@]23CCN([C@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CC5CC5", "cid": 20114, "name": "Compound_20114", "mw": 297.44 }, { "smiles": "CS(=O)(=O)C1=CC(=C(C=C1Cl)Cl)Cl", "cid": 20115, "name": "Compound_20115", "mw": 259.54 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)[As]=O", "cid": 20116, "name": "Compound_20116", "mw": 239.15 }, { "smiles": "C1=CC(=CC=C1N(CCCl)CCCl)[As]=O", "cid": 20117, "name": "Compound_20117", "mw": 308.04 }, { "smiles": "C1=CC=C(C=C1)CCNCC(C2=CC=CC=C2)O", "cid": 20118, "name": "Compound_20118", "mw": 241.33 }, { "smiles": "CC(C)NCC(C1=CC=CC=C1)O", "cid": 20119, "name": "Compound_20119", "mw": 179.26 }, { "smiles": "CN(C)[N+](=O)[O-]", "cid": 20120, "name": "Compound_20120", "mw": 90.08 }, { "smiles": "CCCCN(CCCC)[N+](=O)[O-]", "cid": 20121, "name": "Compound_20121", "mw": 174.24 }, { "smiles": "C1COCCN1[N+](=O)[O-]", "cid": 20122, "name": "Compound_20122", "mw": 132.12 }, { "smiles": "CN(CCN(C)[N+](=O)[O-])[N+](=O)[O-]", "cid": 20123, "name": "Compound_20123", "mw": 178.15 }, { "smiles": "C1CN(CCN1[N+](=O)[O-])[N+](=O)[O-]", "cid": 20124, "name": "Compound_20124", "mw": 176.13 }, { "smiles": "CCCCC(CC)C(=O)N", "cid": 20125, "name": "Compound_20125", "mw": 143.23 }, { "smiles": "CCCCCC(CC)C(=O)N", "cid": 20126, "name": "Compound_20126", "mw": 157.26 }, { "smiles": "CCC(=CC)C1=CC=CC=C1", "cid": 20127, "name": "Compound_20127", "mw": 146.23 }, { "smiles": "C1CCC2(CC1)OCC(O2)CO", "cid": 20128, "name": "Compound_20128", "mw": 172.22 }, { "smiles": "CC(CO)OC1=CC=CC=C1", "cid": 20129, "name": "Compound_20129", "mw": 152.19 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)CC(=O)NC2=CC=CC=C2C.[Cl-]", "cid": 20130, "name": "Compound_20130", "mw": 389.93 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)C(C)C(=O)NC2=C(C=CC=C2C)C.[Cl-]", "cid": 20132, "name": "Compound_20132", "mw": 417.98 }, { "smiles": "CC1=CC(=C(C=C1)NC(=O)C[N+](C)(C)CC(=O)NC2=C(C=CC=C2C)C)C.[Cl-]", "cid": 20134, "name": "Compound_20134", "mw": 403.95 }, { "smiles": "CCC(CC)(CC)C1=CC=CC=C1", "cid": 20136, "name": "Compound_20136", "mw": 176.3 }, { "smiles": "CCC(C(=O)O)Cl", "cid": 20137, "name": "Compound_20137", "mw": 122.55 }, { "smiles": "CC=CC=O", "cid": 20138, "name": "Compound_20138", "mw": 70.09 }, { "smiles": "CC1=CC(=C(C(=C1)C)CO)C", "cid": 20139, "name": "Compound_20139", "mw": 150.22 }, { "smiles": "CCC(C)C(CC)C(=O)N", "cid": 20140, "name": "Compound_20140", "mw": 143.23 }, { "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(C[NH+](C)C)O.[Cl-]", "cid": 20141, "name": "Compound_20141", "mw": 316.83 }, { "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(CN(C)C)O", "cid": 20142, "name": "Compound_20142", "mw": 280.37 }, { "smiles": "CC1CC(C2=CC=CC=C12)C", "cid": 20143, "name": "Compound_20143", "mw": 146.23 }, { "smiles": "C1CC2CCC(C(C1)C2O)N3CCN(CC3)C4=CC=CC=C4", "cid": 20144, "name": "Compound_20144", "mw": 300.45 }, { "smiles": "C1CC2CCC(C(C1)C2=O)N3CCN(CC3)C4=CC=CC=C4", "cid": 20145, "name": "Compound_20145", "mw": 298.43 }, { "smiles": "C1CC2C(CCC1C2=O)N3CCN(CC3)C4=CC=CC=C4", "cid": 20146, "name": "Compound_20146", "mw": 284.4 }, { "smiles": "CC(C)CC(C(=O)N)NC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 20147, "name": "Compound_20147", "mw": 251.29 }, { "smiles": "C1=CC(=CC=C1C(=O)O)OCC(CO)O", "cid": 20148, "name": "Compound_20148", "mw": 212.2 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "cid": 20149, "name": "Compound_20149", "mw": 563.1 }, { "smiles": "C(CO[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-]", "cid": 20150, "name": "Compound_20150", "mw": 240.13 }, { "smiles": "CC[N+](CC)(CC)CC=C.[I-]", "cid": 20151, "name": "Compound_20151", "mw": 269.17 }, { "smiles": "CC[N+]1(CCCCC1)C.[I-]", "cid": 20153, "name": "Compound_20153", "mw": 255.14 }, { "smiles": "C#CC(C1=CC=CC=C1)O", "cid": 20155, "name": "Compound_20155", "mw": 132.16 }, { "smiles": "CCC(CC)C(=O)OCC(Cl)(Cl)Cl", "cid": 20156, "name": "Compound_20156", "mw": 247.55 }, { "smiles": "C1CN(CC2=CC=CC=C21)CC=C(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 20157, "name": "Compound_20157", "mw": 325.45 }, { "smiles": "CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H]([C@H]([C@@H]5[C@@]4(C3CC[C@@]2(C1)O)O5)OC(=O)C)C6=COC(=O)C=C6)C)C", "cid": 20158, "name": "Compound_20158", "mw": 500.59 }, { "smiles": "C[NH2+]CCCN1C(=O)C[NH2+]C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.[Cl-].[Cl-]", "cid": 20159, "name": "Compound_20159", "mw": 434.77 }, { "smiles": "CNCCCN1C(=O)CNC(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F", "cid": 20160, "name": "Compound_20160", "mw": 361.85 }, { "smiles": "CC(C)OC(=O)C1=CC=C(C=C1)O", "cid": 20161, "name": "Compound_20161", "mw": 180.2 }, { "smiles": "CCCCCCC1C(=O)NC(=O)N(C1=O)C2CCCCC2", "cid": 20162, "name": "Compound_20162", "mw": 294.4 }, { "smiles": "C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O.[In+3]", "cid": 20163, "name": "Compound_20163", "mw": 688.16 }, { "smiles": "CCOC(=O)CSC=C(C)OP(=O)(OC)OC", "cid": 20164, "name": "Compound_20164", "mw": 284.27 }, { "smiles": "CNCCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.Cl.Cl", "cid": 20165, "name": "Compound_20165", "mw": 432.75 }, { "smiles": "CNCCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F", "cid": 20166, "name": "Compound_20166", "mw": 359.83 }, { "smiles": "C1=CC=C(C=C1)C(=O)OCC(COC(=O)C2=CC=CC=C2)(COC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4", "cid": 20167, "name": "Compound_20167", "mw": 552.58 }, { "smiles": "CC(COC(=O)C1=CC=CC=C1)(COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3", "cid": 20168, "name": "Compound_20168", "mw": 432.47 }, { "smiles": "CC(C)(COC(=O)C1=CC=CC=C1)COC(=O)C2=CC=CC=C2", "cid": 20169, "name": "Compound_20169", "mw": 312.37 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]", "cid": 20170, "name": "Compound_20170", "mw": 556.49 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)O", "cid": 20171, "name": "Compound_20171", "mw": 512.53 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O.[Na+].[Na+]", "cid": 20172, "name": "Compound_20172", "mw": 468.38 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)O)O", "cid": 20173, "name": "Compound_20173", "mw": 424.41 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])O)O.[Na+].[Na+].[Na+].[Na+]", "cid": 20174, "name": "Compound_20174", "mw": 994.79 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)O)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)O)O", "cid": 20175, "name": "Compound_20175", "mw": 906.86 }, { "smiles": "CC1=CC(=CC(=C1O)C)C#N", "cid": 20176, "name": "Compound_20176", "mw": 147.18 }, { "smiles": "C(C(=O)OC(=O)CN)N", "cid": 20177, "name": "Compound_20177", "mw": 132.12 }, { "smiles": "CCN1C2=C3C(=CC(=CC3=N1)C4=CC5=NN(C6=C5C(=C4)C(=O)C7=CC=CC=C76)CC)C(=O)C8=CC=CC=C82", "cid": 20178, "name": "Compound_20178", "mw": 494.55 }, { "smiles": "C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl.Cl", "cid": 20179, "name": "Compound_20179", "mw": 266.56 }, { "smiles": "COCCN1CC2(CN(CC(C1)(C2=O)C3=CC=CC=C3)CCOC)C4=CC=CC=C4", "cid": 20180, "name": "Compound_20180", "mw": 408.54 }, { "smiles": "COCCCN1CC2(CN(CC(C1)(C2=O)C3=CC=CC=C3)CCCOC)C4=CC=CC=C4", "cid": 20181, "name": "Compound_20181", "mw": 436.6 }, { "smiles": "CC(C)(CO)N1CC2(CN(CC(C1)(C2=O)C3=CC=CC=C3)C(C)(C)CO)C4=CC=CC=C4", "cid": 20182, "name": "Compound_20182", "mw": 436.6 }, { "smiles": "CC[NH+](CC)CCOC(=O)COC1=CC=C(C=C1)Cl.[Cl-]", "cid": 20183, "name": "Compound_20183", "mw": 322.23 }, { "smiles": "CCN(CC)CCOC(=O)COC1=CC=C(C=C1)Cl", "cid": 20184, "name": "Compound_20184", "mw": 285.77 }, { "smiles": "COC1=CC2=C(C=C1)C(=C(CC2)C3=CC=CC=C3)C4=CC=C(C=C4)OCC5CO5", "cid": 20185, "name": "Compound_20185", "mw": 384.48 }, { "smiles": "CC(C)OC(=O)N(C1=CC=CC=C1)OC(=O)C", "cid": 20186, "name": "Compound_20186", "mw": 237.25 }, { "smiles": "C1=CC(=CC=C1C=C(C#N)C#N)N(CCCl)CCCl", "cid": 20187, "name": "Compound_20187", "mw": 294.18 }, { "smiles": "C1=CC(=CC=C1C[C@H](C(=O)O)[NH3+])N(CCCl)CCCl.[Cl-]", "cid": 20188, "name": "Compound_20188", "mw": 341.67 }, { "smiles": "C1=CC(=CC=C1C[C@H](C(=O)O)N)N(CCCl)CCCl", "cid": 20189, "name": "Compound_20189", "mw": 305.2 }, { "smiles": "C1=CC(=CC(=C1)N(CCCl)CCCl)CC(C(=O)O)[NH3+].[Cl-]", "cid": 20190, "name": "Compound_20190", "mw": 341.67 }, { "smiles": "CC1=C(C=CC(=C1)N(CCCl)CCCl)N=NC2=CC=CC=C2C(=O)O", "cid": 20191, "name": "Compound_20191", "mw": 380.28 }, { "smiles": "COC1=CC=CC(=C1OC)N(CCCl)CCCl", "cid": 20192, "name": "Compound_20192", "mw": 278.18 }, { "smiles": "CC(CCCN(CCCl)CCCl)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC.Cl.Cl", "cid": 20193, "name": "Compound_20193", "mw": 541.78 }, { "smiles": "CC(CCCN(CCCl)CCCl)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC", "cid": 20194, "name": "Compound_20194", "mw": 468.86 }, { "smiles": "C=CC(=O)NCNC(=O)CCBr", "cid": 20195, "name": "Compound_20195", "mw": 235.08 }, { "smiles": "C1=CC(=CC(=C1)Cl)NC(=O)C2=C(C=CC(=C2)Cl)O", "cid": 20196, "name": "Compound_20196", "mw": 282.13 }, { "smiles": "CCC1=CC=C(C=C1)C(C)C", "cid": 20197, "name": "Compound_20197", "mw": 148.25 }, { "smiles": "C[NH+](C)CCCN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3.[Cl-]", "cid": 20198, "name": "Compound_20198", "mw": 402.88 }, { "smiles": "CN(C)CCCN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3", "cid": 20199, "name": "Compound_20199", "mw": 366.42 }, { "smiles": "CCC=CCC(=O)O", "cid": 20200, "name": "Compound_20200", "mw": 114.14 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)OCCO", "cid": 20201, "name": "Compound_20201", "mw": 300.48 }, { "smiles": "CCC(=O)C1=CC=C(C=C1)C(=O)O", "cid": 20202, "name": "Compound_20202", "mw": 178.19 }, { "smiles": "CC(C)(CCCC1=CC=CC=C1)C(C2=CC=CC=C2)[NH+](C)C.[Cl-]", "cid": 20203, "name": "Compound_20203", "mw": 331.93 }, { "smiles": "CC(C)(CCCC1=CC=CC=C1)C(C2=CC=CC=C2)N(C)C", "cid": 20204, "name": "Compound_20204", "mw": 295.47 }, { "smiles": "C(CCO)CC=O", "cid": 20205, "name": "Compound_20205", "mw": 102.13 }, { "smiles": "CC(C)(C)CCCCNC(=O)C=C", "cid": 20206, "name": "Compound_20206", "mw": 183.29 }, { "smiles": "CCCCOCCOC=C", "cid": 20207, "name": "Compound_20207", "mw": 144.21 }, { "smiles": "CC1=CC(=C(C=C1OC)C(=O)C)O", "cid": 20208, "name": "Compound_20208", "mw": 180.2 }, { "smiles": "C(CCC(=O)O)CCCl", "cid": 20209, "name": "Compound_20209", "mw": 150.6 }, { "smiles": "C(CCC(=O)O)CCBr", "cid": 20210, "name": "Compound_20210", "mw": 195.06 }, { "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)Cl)Cl", "cid": 20211, "name": "Compound_20211", "mw": 255.03 }, { "smiles": "C1=CC(=C2C(=C1Cl)NC(=N2)C(F)(F)F)Cl", "cid": 20212, "name": "Compound_20212", "mw": 255.03 }, { "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)Cl)[N+](=O)[O-]", "cid": 20213, "name": "Compound_20213", "mw": 265.58 }, { "smiles": "C12=C(C(=C(C(=C1Br)Cl)Cl)Cl)N=C(N2)C(F)(F)F", "cid": 20214, "name": "Compound_20214", "mw": 368.37 }, { "smiles": "C1=CC(=C2C(=C1Br)NC(=N2)C(F)(F)F)Br", "cid": 20215, "name": "Compound_20215", "mw": 343.93 }, { "smiles": "C1=CC=C(C=C1)OCCN[NH3+].[Cl-]", "cid": 20216, "name": "Compound_20216", "mw": 188.66 }, { "smiles": "C1=CC=C(C=C1)OCCNN", "cid": 20217, "name": "Compound_20217", "mw": 152.2 }, { "smiles": "CC1(C2CC(=O)C1(CC2=O)C)C", "cid": 20218, "name": "Compound_20218", "mw": 166.22 }, { "smiles": "CCCCCCCC(=O)OCC=C", "cid": 20219, "name": "Compound_20219", "mw": 184.28 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2NC3=CC=CC=C3C1=O", "cid": 20220, "name": "Compound_20220", "mw": 295.39 }, { "smiles": "CCN(CC)CCCN1C2=CC=CC=C2NC3=CC=CC=C3C1=O", "cid": 20221, "name": "Compound_20221", "mw": 323.44 }, { "smiles": "CCNCC(C1=CC=C(C=C1)O)O", "cid": 20222, "name": "Compound_20222", "mw": 181.23 }, { "smiles": "CCCNCC(C1=CC=C(C=C1)O)O", "cid": 20223, "name": "Compound_20223", "mw": 195.26 }, { "smiles": "CC(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 20224, "name": "Compound_20224", "mw": 226.14 }, { "smiles": "CC(=O)OC1=CC2=C(C3CCC4(C(C3CC2)CC(C4=O)O)C)C(=C1)OC(=O)C", "cid": 20225, "name": "Compound_20225", "mw": 386.44 }, { "smiles": "CCOC(=O)CCC(=O)CC1(C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)O", "cid": 20226, "name": "Compound_20226", "mw": 634.81 }, { "smiles": "CC(=O)NC1=CC2=CC=CC=C2C3=CC=CC=C31", "cid": 20227, "name": "Compound_20227", "mw": 235.29 }, { "smiles": "C1=CC(=CC=C1CCC(=O)O)N(CCF)CCCl", "cid": 20228, "name": "Compound_20228", "mw": 273.73 }, { "smiles": "C[N+](C)(C)CCOC.[I-]", "cid": 20229, "name": "Compound_20229", "mw": 245.1 }, { "smiles": "CC1=C(C=C(C(=O)N1)C#N)C2=CC=CC=C2", "cid": 20231, "name": "Compound_20231", "mw": 210.24 }, { "smiles": "C1=CC(=CC=C1CC(=O)OCCF)[N+](=O)[O-]", "cid": 20232, "name": "Compound_20232", "mw": 227.19 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)OCCF", "cid": 20233, "name": "Compound_20233", "mw": 258.29 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)OCCF", "cid": 20234, "name": "Compound_20234", "mw": 194.2 }, { "smiles": "COC1=CC=C(C=C1)CC(=O)OCCF", "cid": 20235, "name": "Compound_20235", "mw": 212.22 }, { "smiles": "CN(C1=CC(=CC=C1)Cl)N=O", "cid": 20236, "name": "Compound_20236", "mw": 170.6 }, { "smiles": "CN=C(N)N[N+](=O)[O-]", "cid": 20237, "name": "Compound_20237", "mw": 118.1 }, { "smiles": "CCN(C(=N[N+](=O)[O-])N)N=O", "cid": 20238, "name": "Compound_20238", "mw": 161.12 }, { "smiles": "C(CN)COCCOCCOCCCN", "cid": 20239, "name": "Compound_20239", "mw": 220.31 }, { "smiles": "CC(C)COC(=O)C1=CC=C(C=C1)O", "cid": 20240, "name": "Compound_20240", "mw": 194.23 }, { "smiles": "C1C(O1)CCCC2CO2", "cid": 20241, "name": "Compound_20241", "mw": 128.17 }, { "smiles": "CC(=O)O[C@H]1CCC2C1(CCC3C2CCC4=C3C(=CC(=C4)OC(=O)C)OC(=O)C)C", "cid": 20242, "name": "Compound_20242", "mw": 414.5 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC=C4[C@@]3(C[C@H](C(=O)C4(C)C)C#N)C", "cid": 20243, "name": "Compound_20243", "mw": 355.52 }, { "smiles": "CS(=O)(=O)OCCCCCCCCCOS(=O)(=O)C", "cid": 20244, "name": "Compound_20244", "mw": 316.44 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O", "cid": 20245, "name": "Compound_20245", "mw": 438.78 }, { "smiles": "C1=CC(=CC(=C1)N(CCCl)CCCl)CCC(=O)O", "cid": 20246, "name": "Compound_20246", "mw": 290.19 }, { "smiles": "COC(=O)CCCC1=CC=C(C=C1)NC(=O)OCC2=CC=CC=C2", "cid": 20247, "name": "Compound_20247", "mw": 327.38 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)N(CCF)CCCl)C(=O)O", "cid": 20248, "name": "Compound_20248", "mw": 392.86 }, { "smiles": "C1=CC(=CC=C1CC(C(=O)O)N)N(CCF)CCF", "cid": 20249, "name": "Compound_20249", "mw": 272.29 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C(=O)CCl", "cid": 20250, "name": "Compound_20250", "mw": 223.49 }, { "smiles": "COC1=C(C=C(C=C1I)C(=O)O)I", "cid": 20251, "name": "Compound_20251", "mw": 403.94 }, { "smiles": "CCCS(=O)CCC", "cid": 20252, "name": "Compound_20252", "mw": 134.24 }, { "smiles": "C=CCC(CC1=CC=CC=C1)N.Cl", "cid": 20253, "name": "Compound_20253", "mw": 197.71 }, { "smiles": "C=CCC(CC1=CC=CC=C1)N", "cid": 20254, "name": "Compound_20254", "mw": 161.25 }, { "smiles": "CCCCCCCCC1C(=O)NC(=O)N(C1=O)C2CCCCC2", "cid": 20255, "name": "Compound_20255", "mw": 322.45 }, { "smiles": "C=CCC1C(=O)NC(=O)N(C1=O)C2CCC(CC2)O", "cid": 20256, "name": "Compound_20256", "mw": 266.3 }, { "smiles": "COC1=CC2=C(C=C1)C(C(CC2)C3=CC=CC=C3)(C4=CC=CC=C4)O", "cid": 20257, "name": "Compound_20257", "mw": 330.43 }, { "smiles": "CC1=CC=C(C=C1)C2(C(CCC3=C2C=CC(=C3)OC)C4=CC=CC=C4)O", "cid": 20258, "name": "Compound_20258", "mw": 344.45 }, { "smiles": "COC1=CC2=C(C=C1)C(=C(CC2)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 20259, "name": "Compound_20259", "mw": 312.41 }, { "smiles": "CC1=CC=C(C=C1)C2=C(CCC3=C2C=CC(=C3)OC)C4=CC=CC=C4", "cid": 20260, "name": "Compound_20260", "mw": 326.44 }, { "smiles": "C1=CC=C(C(=C1)NC(=O)C(Cl)(Cl)Cl)NC(=O)C(Cl)(Cl)Cl", "cid": 20261, "name": "Compound_20261", "mw": 398.89 }, { "smiles": "C1=CC=C(C=C1)CN2C=NC3=C(N=CN=C32)N", "cid": 20262, "name": "Compound_20262", "mw": 225.25 }, { "smiles": "CC1=CC2=CC=CC=C2O1", "cid": 20263, "name": "Compound_20263", "mw": 132.16 }, { "smiles": "CCC(C)(SCC(=O)O)SCC(=O)O", "cid": 20264, "name": "Compound_20264", "mw": 238.33 }, { "smiles": "C(=NC1=NC(=NC(=N1)Cl)Cl)=S", "cid": 20265, "name": "Compound_20265", "mw": 207.05 }, { "smiles": "CCCCNC(=O)OCC(C)(CCC)COC(=O)N", "cid": 20266, "name": "Compound_20266", "mw": 274.36 }, { "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C=CC=C3N", "cid": 20267, "name": "Compound_20267", "mw": 195.22 }, { "smiles": "CC1=CC(=C(C=C1OC)N)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl", "cid": 20268, "name": "Compound_20268", "mw": 320.74 }, { "smiles": "CN(CCBr)CCBr", "cid": 20269, "name": "Compound_20269", "mw": 244.96 }, { "smiles": "CC(=O)OCCSCCOC(=O)C", "cid": 20270, "name": "Compound_20270", "mw": 206.26 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCBr", "cid": 20271, "name": "Compound_20271", "mw": 361.45 }, { "smiles": "CCC(C1=CC=CC=C1)NNC(=O)C", "cid": 20272, "name": "Compound_20272", "mw": 192.26 }, { "smiles": "C1=C(SC(=C1)C(=O)O)C(=O)O", "cid": 20273, "name": "Compound_20273", "mw": 172.16 }, { "smiles": "CCCCCCCI", "cid": 20274, "name": "Compound_20274", "mw": 226.1 }, { "smiles": "CCCCCCCCCI", "cid": 20275, "name": "Compound_20275", "mw": 254.16 }, { "smiles": "CCCCCCCCCCCI", "cid": 20276, "name": "Compound_20276", "mw": 282.21 }, { "smiles": "CCCCC1(C(=O)NC(=O)N(C1=O)C)CC", "cid": 20277, "name": "Compound_20277", "mw": 226.28 }, { "smiles": "C1=CC=C(C=C1)C2=C(C=CC(=C2)[N+](=O)[O-])O", "cid": 20278, "name": "Compound_20278", "mw": 215.21 }, { "smiles": "C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)Cl)N)CO)O", "cid": 20279, "name": "Compound_20279", "mw": 285.69 }, { "smiles": "CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]", "cid": 20280, "name": "Compound_20280", "mw": 342.52 }, { "smiles": "CCCCCCCCCCCCI", "cid": 20282, "name": "Compound_20282", "mw": 296.24 }, { "smiles": "CCCCCCC1CCCCC1", "cid": 20283, "name": "Compound_20283", "mw": 168.32 }, { "smiles": "CCCCCC1CCCCC1", "cid": 20284, "name": "Compound_20284", "mw": 154.3 }, { "smiles": "C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)N)F", "cid": 20285, "name": "Compound_20285", "mw": 261.21 }, { "smiles": "CC1=C(C(=O)C(=CC1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C", "cid": 20286, "name": "Compound_20286", "mw": 749.22 }, { "smiles": "CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N.C(CO)NCCO", "cid": 20287, "name": "Compound_20287", "mw": 372.45 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)OCCF", "cid": 20288, "name": "Compound_20288", "mw": 258.29 }, { "smiles": "CC[N+](C)(CC)CCCOC(=O)C1C(C(C1C2=CC=CC=C2)C(=O)OCCC[N+](C)(CC)CC)C3=CC=CC=C3.[I-].[I-]", "cid": 20289, "name": "Compound_20289", "mw": 806.61 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.[Cl-]", "cid": 20291, "name": "Compound_20291", "mw": 347.84 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 20292, "name": "Compound_20292", "mw": 311.38 }, { "smiles": "C[N+](C)(CCOC1=CC=CC=C1)CC2=CC=CS2.C1=CC(=CC=C1OS(=O)[O-])Cl", "cid": 20293, "name": "Compound_20293", "mw": 454.01 }, { "smiles": "C1=CC(=CC=C1OS(=O)O)Cl", "cid": 20295, "name": "Compound_20295", "mw": 192.62 }, { "smiles": "CC(=O)CCCCOC(=O)C", "cid": 20296, "name": "Compound_20296", "mw": 158.2 }, { "smiles": "CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.[Cl-]", "cid": 20298, "name": "Compound_20298", "mw": 353.98 }, { "smiles": "COC1=CC2=C(C=C1)C(C(CC2)C3=CC=CC=C3)(C4=CC=C(C=C4)F)O", "cid": 20300, "name": "Compound_20300", "mw": 348.42 }, { "smiles": "COC1=CC2=C(C=C1)C(=C(CC2)C3=CC=CC=C3)C4=CC=C(C=C4)F", "cid": 20301, "name": "Compound_20301", "mw": 330.4 }, { "smiles": "CC[NH+](CC[NH2+]C1=C2C=CC3=CC=CC=C3C2=NC4=CC=CC=C41)CCCl.[Cl-].[Cl-]", "cid": 20302, "name": "Compound_20302", "mw": 450.84 }, { "smiles": "CCN(CCNC1=C2C=CC3=CC=CC=C3C2=NC4=CC=CC=C41)CCCl", "cid": 20303, "name": "Compound_20303", "mw": 377.92 }, { "smiles": "C1=CC=C2C=[N+](C=CC2=C1)CCCCCCCCCCCCCCCC[N+]3=CC4=CC=CC=C4C=C3.[Cl-].[Cl-]", "cid": 20304, "name": "Compound_20304", "mw": 553.66 }, { "smiles": "CCC=CC=CC=O", "cid": 20307, "name": "Compound_20307", "mw": 110.16 }, { "smiles": "CC1=C(C=CC(=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-])N(C)C", "cid": 20308, "name": "Compound_20308", "mw": 284.32 }, { "smiles": "CC1=C(C=CC(=C1)N=NC2=CC(=CC=C2)[N+](=O)[O-])N(C)C", "cid": 20309, "name": "Compound_20309", "mw": 284.32 }, { "smiles": "CC1=CC(=C(C=C1)C(=O)O)C(=O)O", "cid": 20310, "name": "Compound_20310", "mw": 180.16 }, { "smiles": "COC1=CC=C(C=C1)C(OC)(OC)OC", "cid": 20311, "name": "Compound_20311", "mw": 212.24 }, { "smiles": "C1=NC(=C(C(=N1)Cl)[N+](=O)[O-])Cl", "cid": 20312, "name": "Compound_20312", "mw": 193.98 }, { "smiles": "C[N+](C)(CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31)[O-]", "cid": 20313, "name": "Compound_20313", "mw": 293.41 }, { "smiles": "C1=CC(=NC=C1N)N", "cid": 20314, "name": "Compound_20314", "mw": 109.13 }, { "smiles": "C1COCCN1N", "cid": 20315, "name": "Compound_20315", "mw": 102.14 }, { "smiles": "CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)[N+](C)(C)C.[Cl-]", "cid": 20316, "name": "Compound_20316", "mw": 334.92 }, { "smiles": "C(CC(C(=O)O)N)CN=C(N)N.C(CC(=O)O)C(C(=O)O)N", "cid": 20317, "name": "Compound_20317", "mw": 321.33 }, { "smiles": "C1=CC(=O)C=CC1O", "cid": 20320, "name": "Compound_20320", "mw": 110.11 }, { "smiles": "C1=CC(=C(C=C1C(C[NH2+]CCCCCC[NH2+]CC(C2=CC(=C(C=C2)O)O)O)O)O)O.[Cl-].[Cl-]", "cid": 20321, "name": "Compound_20321", "mw": 493.43 }, { "smiles": "C1=CC(=CC=C1N=C(N)N=C(N)N)[N+](=O)[O-]", "cid": 20322, "name": "Compound_20322", "mw": 222.21 }, { "smiles": "CC1=CC(=NC(=N1)N=C(N)NC2=CC=C(C=C2)[N+](=O)[O-])C", "cid": 20323, "name": "Compound_20323", "mw": 286.3 }, { "smiles": "CCC(C)C1(C(=O)NC(=O)N(C1=O)C)C", "cid": 20324, "name": "Compound_20324", "mw": 212.25 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC3=C2C=CC4=CC=CC=C43", "cid": 20325, "name": "Compound_20325", "mw": 254.33 }, { "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(Cl)(Cl)Cl", "cid": 20326, "name": "Compound_20326", "mw": 373.71 }, { "smiles": "CCCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCCC)C(Cl)(Cl)Cl", "cid": 20327, "name": "Compound_20327", "mw": 401.76 }, { "smiles": "C1=CC(=CC(=C1)Cl)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl", "cid": 20328, "name": "Compound_20328", "mw": 354.49 }, { "smiles": "C1=CC(=C2C(=C1)NC=N2)N", "cid": 20329, "name": "Compound_20329", "mw": 133.15 }, { "smiles": "CC1CCC(CC1)C(=O)O", "cid": 20330, "name": "Compound_20330", "mw": 142.2 }, { "smiles": "C1=CC=C(C=C1)C(=O)C=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 20331, "name": "Compound_20331", "mw": 243.22 }, { "smiles": "CN1C=C[N+](=C1)C.[I-]", "cid": 20334, "name": "Compound_20334", "mw": 224.04 }, { "smiles": "CC1=CC(P(=O)(O1)OC)(C)C", "cid": 20339, "name": "Compound_20339", "mw": 176.15 }, { "smiles": "CC(C)C1(C(=O)NC(=O)N(C1=O)C)C", "cid": 20340, "name": "Compound_20340", "mw": 198.22 }, { "smiles": "CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O", "cid": 20341, "name": "Compound_20341", "mw": 550.65 }, { "smiles": "CCCCC(CC)COC(=O)CCCCC(=O)O", "cid": 20342, "name": "Compound_20342", "mw": 258.36 }, { "smiles": "C1=CC=C(C=C1)C(=O)[O-].C(CO)[NH3+]", "cid": 20343, "name": "Compound_20343", "mw": 183.21 }, { "smiles": "C1=COC(=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O", "cid": 20345, "name": "Compound_20345", "mw": 347.33 }, { "smiles": "CCN(C1=CC=CC=C1)C(=S)N(CC)C2=CC=CC=C2", "cid": 20346, "name": "Compound_20346", "mw": 284.43 }, { "smiles": "CCCC(C)(C#C)O", "cid": 20347, "name": "Compound_20347", "mw": 112.17 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)Cl", "cid": 20349, "name": "Compound_20349", "mw": 216.67 }, { "smiles": "CC1=CCC(CC1)C(=O)O", "cid": 20350, "name": "Compound_20350", "mw": 140.18 }, { "smiles": "CCN(CC)CCN1C2=CC=CC=C2NC3=CC=CC=C3C1=O", "cid": 20351, "name": "Compound_20351", "mw": 309.41 }, { "smiles": "CCCCOC1=CC=C(C=C1)N", "cid": 20352, "name": "Compound_20352", "mw": 165.24 }, { "smiles": "CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)CCC(=O)O)C", "cid": 20353, "name": "Compound_20353", "mw": 530.79 }, { "smiles": "CCCC(=O)OC1=CC=CC=C1", "cid": 20354, "name": "Compound_20354", "mw": 164.2 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)N5CCCC5", "cid": 20355, "name": "Compound_20355", "mw": 388.42 }, { "smiles": "COC1=CC2=C(C=C1)C(=C(CC2)C3=CC=CC=C3)C4=CC=C(C=C4)OCC5COC(=O)O5", "cid": 20356, "name": "Compound_20356", "mw": 428.48 }, { "smiles": "CCCCCCC1OCC(O1)C", "cid": 20357, "name": "Compound_20357", "mw": 172.27 }, { "smiles": "C1CCC(CC1)OC=O", "cid": 20358, "name": "Compound_20358", "mw": 128.17 }, { "smiles": "CCCCCC1(OCCO1)C", "cid": 20359, "name": "Compound_20359", "mw": 158.24 }, { "smiles": "CCCC1(OCCO1)C", "cid": 20360, "name": "Compound_20360", "mw": 130.19 }, { "smiles": "CC1COC(O1)C(Cl)(Cl)Cl", "cid": 20361, "name": "Compound_20361", "mw": 205.47 }, { "smiles": "C[N+](C)(C)CCC[N+]1=CC2=CC=CC=C2C=C1.[Br-].[Br-]", "cid": 20362, "name": "Compound_20362", "mw": 390.16 }, { "smiles": "C1CCC(CC1)CCCCCCO", "cid": 20364, "name": "Compound_20364", "mw": 184.32 }, { "smiles": "C1CCC(=C(C#N)C#N)CC1", "cid": 20365, "name": "Compound_20365", "mw": 146.19 }, { "smiles": "C1CCC2(CC1)C(C(=O)NC(=O)C2C#N)C#N", "cid": 20366, "name": "Compound_20366", "mw": 231.25 }, { "smiles": "CCC1[C@H](N2C3CC1C4C2CC5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4O)O", "cid": 20367, "name": "Compound_20367", "mw": 326.44 }, { "smiles": "C1=CC=C(C=C1)C=CCN", "cid": 20369, "name": "Compound_20369", "mw": 133.19 }, { "smiles": "CCCCCC1(OCC(O1)CO)C", "cid": 20370, "name": "Compound_20370", "mw": 188.27 }, { "smiles": "CC1(OCC(O1)CO)C2=CC=CC=C2", "cid": 20371, "name": "Compound_20371", "mw": 194.23 }, { "smiles": "CCCC1(OCC(O1)CO)C", "cid": 20372, "name": "Compound_20372", "mw": 160.21 }, { "smiles": "CC1(OCC(O1)CO)C2=CC=CS2", "cid": 20373, "name": "Compound_20373", "mw": 200.26 }, { "smiles": "CC1(OCC(O1)CCl)C", "cid": 20374, "name": "Compound_20374", "mw": 150.6 }, { "smiles": "C1C(OC(O1)C(Cl)(Cl)Cl)CCl", "cid": 20375, "name": "Compound_20375", "mw": 239.91 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2)N)O", "cid": 20376, "name": "Compound_20376", "mw": 185.23 }, { "smiles": "CCN1CC(C1)C2=CC=CC=C2", "cid": 20377, "name": "Compound_20377", "mw": 161.25 }, { "smiles": "COC(C=CC1=CC=CC=C1)OC", "cid": 20378, "name": "Compound_20378", "mw": 178.23 }, { "smiles": "CCN(CC)CCNC1=NC(=NC(=C1)C)N=C(N)NC2=CC=C(C=C2)Cl", "cid": 20379, "name": "Compound_20379", "mw": 375.91 }, { "smiles": "CC1=CC=C(C=C1)N=NC(C(=O)C)C(=O)C2=CC=CC=C2", "cid": 20380, "name": "Compound_20380", "mw": 280.33 }, { "smiles": "C([C@@]1([C@@H]2[C@@H]3[C@H](N=C(N[C@]34[C@@H]([C@@](O2)(O[C@H]1C4O)O)O)N)O)O)O", "cid": 20382, "name": "Compound_20382", "mw": 319.27 }, { "smiles": "CCN(CC)C1=NC(=NC(=C1N=NC2=CC=C(C=C2)C(=O)OCC)N)N", "cid": 20383, "name": "Compound_20383", "mw": 357.42 }, { "smiles": "CC1C(CCCN1CC(=O)C2=CC=CC=C2)(C)C3=CC(=CC=C3)O.Cl", "cid": 20384, "name": "Compound_20384", "mw": 359.9 }, { "smiles": "CC1C(CCCN1CC(=O)C2=CC=CC=C2)(C)C3=CC(=CC=C3)O", "cid": 20385, "name": "Compound_20385", "mw": 323.44 }, { "smiles": "CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C", "cid": 20386, "name": "Compound_20386", "mw": 454.65 }, { "smiles": "C1=CC(=C(C=C1O)O)C2=C(C=C(C=C2)O)O", "cid": 20387, "name": "Compound_20387", "mw": 218.21 }, { "smiles": "C1=CC=C2C(=C1)C(=O)OC23C4=C(C(=C(C=C4)[O-])Br)OC5=C3C=CC(=C5Br)[O-].[Na+].[Na+]", "cid": 20388, "name": "Compound_20388", "mw": 534.07 }, { "smiles": "CCCCCCCCCCC(C(=O)O)C(=O)O", "cid": 20389, "name": "Compound_20389", "mw": 244.33 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)OCC1=CN=C(C(=C1COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C", "cid": 20390, "name": "Compound_20390", "mw": 884.42 }, { "smiles": "CCCCCCCCCCCC(=O)OCC1=CN=C(C(=C1COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C", "cid": 20391, "name": "Compound_20391", "mw": 716.1 }, { "smiles": "COC(=O)C1=CC=CC=C1C(=O)O", "cid": 20392, "name": "Compound_20392", "mw": 180.16 }, { "smiles": "CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O", "cid": 20393, "name": "Compound_20393", "mw": 278.35 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=N2)CCl", "cid": 20394, "name": "Compound_20394", "mw": 177.63 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)OCCN2CCOC(C2C)C3=CC=CC=C3", "cid": 20395, "name": "Compound_20395", "mw": 367.49 }, { "smiles": "CC1=CC=CC=C1C2(OCC(O2)CO)C", "cid": 20396, "name": "Compound_20396", "mw": 208.26 }, { "smiles": "CCCC1(OCC(O1)CO)C2=CC=CC=C2", "cid": 20397, "name": "Compound_20397", "mw": 222.28 }, { "smiles": "C(=O)(N)NNC(=O)NN", "cid": 20398, "name": "Compound_20398", "mw": 133.11 }, { "smiles": "C1=CC2=C(C=C1O)OC(C(C2=O)O)C3=CC(=C(C(=C3)O)O)O", "cid": 20399, "name": "Compound_20399", "mw": 304.25 }, { "smiles": "C[NH+](C)CCC1=CNC2=C1C=C(C=C2)O.C(=O)(C(=O)[O-])O", "cid": 20400, "name": "Compound_20400", "mw": 294.31 }, { "smiles": "COC1=CC2=C(C=C1)NC(=C2)C(=O)O", "cid": 20401, "name": "Compound_20401", "mw": 191.19 }, { "smiles": "CC1=CC(=C(C=C1CO)C(C)C)O", "cid": 20402, "name": "Compound_20402", "mw": 180.25 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)OCC(=O)OCCF", "cid": 20403, "name": "Compound_20403", "mw": 248.25 }, { "smiles": "CC(C)CCC(C(C)C)C(=O)O", "cid": 20404, "name": "Compound_20404", "mw": 172.27 }, { "smiles": "CCC1(CSC(=NC1=O)NC(=O)C)CC", "cid": 20406, "name": "Compound_20406", "mw": 228.32 }, { "smiles": "CC(=O)NC1=NC(=O)C(CS1)C2=CC=CC=C2", "cid": 20407, "name": "Compound_20407", "mw": 248.31 }, { "smiles": "C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=C(C(=C(C=C24)I)O)[Hg])I)S(=O)(=O)O", "cid": 20409, "name": "Compound_20409", "mw": 819.74 }, { "smiles": "CC1OCC(O1)C[N+](C)(C)C.[I-]", "cid": 20410, "name": "Compound_20410", "mw": 287.14 }, { "smiles": "C(C=O)[Hg]CC=O", "cid": 20412, "name": "Compound_20412", "mw": 286.68 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)C(=O)O)O", "cid": 20413, "name": "Compound_20413", "mw": 194.23 }, { "smiles": "CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C", "cid": 20414, "name": "Compound_20414", "mw": 226.45 }, { "smiles": "CC1=C(C=C(C=C1)NC2=C(C=CC=N2)C(=O)O)C", "cid": 20415, "name": "Compound_20415", "mw": 242.28 }, { "smiles": "CC1=CC(=O)OC2=C1C=CC(=C2)OP(=O)(OCCCl)OCCCl", "cid": 20416, "name": "Compound_20416", "mw": 381.15 }, { "smiles": "C1COCCN1C=O", "cid": 20417, "name": "Compound_20417", "mw": 115.13 }, { "smiles": "C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N)C(=O)C4=CC=CC=C4C3=O", "cid": 20419, "name": "Compound_20419", "mw": 314.34 }, { "smiles": "CC1=C(C=C(C=C1)C(C)C)Cl", "cid": 20420, "name": "Compound_20420", "mw": 168.67 }, { "smiles": "CC1=CC(=C(C=C1)C(C)C)Cl", "cid": 20421, "name": "Compound_20421", "mw": 168.67 }, { "smiles": "C1CCCCNCCCC1", "cid": 20422, "name": "Compound_20422", "mw": 141.26 }, { "smiles": "C1CCN(C1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 20423, "name": "Compound_20423", "mw": 325.41 }, { "smiles": "C1COCC[NH+]1CCC(C2=CC=CC=C2)OC(=O)CC3=CC=CC=C3.[Cl-]", "cid": 20424, "name": "Compound_20424", "mw": 375.9 }, { "smiles": "C1COCCN1CCC(C2=CC=CC=C2)OC(=O)CC3=CC=CC=C3", "cid": 20425, "name": "Compound_20425", "mw": 339.44 }, { "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Br)(Br)Br)Cl", "cid": 20426, "name": "Compound_20426", "mw": 487.84 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2N=NC3=CC4=C(C=CC=C4S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-])N=NC5=C6C=CC(=CC6=C(C=C5)N=NC7=C(C=C8C=C(C=CC8=C7O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", "cid": 20427, "name": "Compound_20427", "mw": 1029.89 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2N=NC3=CC4=C(C=CC=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O)N=NC5=C6C=CC(=CC6=C(C=C5)N=NC7=C(C=C8C=C(C=CC8=C7O)N)S(=O)(=O)O)S(=O)(=O)O", "cid": 20428, "name": "Compound_20428", "mw": 941.96 }, { "smiles": "CC(=O)C1CO1", "cid": 20429, "name": "Compound_20429", "mw": 86.09 }, { "smiles": "CCCCOC1=NC(=NC(=N1)NCC)Cl", "cid": 20430, "name": "Compound_20430", "mw": 230.7 }, { "smiles": "CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C)S(=O)(=O)[O-])C(=O)C5=CC=CC=C5C3=O)S(=O)(=O)[O-].[Na+].[Na+]", "cid": 20431, "name": "Compound_20431", "mw": 622.59 }, { "smiles": "CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C)S(=O)(=O)O)C(=O)C5=CC=CC=C5C3=O)S(=O)(=O)O", "cid": 20432, "name": "Compound_20432", "mw": 578.62 }, { "smiles": "C1=CC=C2C(=C1)C=CN2CC(=NO)N", "cid": 20433, "name": "Compound_20433", "mw": 189.22 }, { "smiles": "CC(C)C1(OCCO1)C", "cid": 20434, "name": "Compound_20434", "mw": 130.19 }, { "smiles": "CC(C)(C1CC23C=CC1([C@@H]4[C@]25CCN([C@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O", "cid": 20435, "name": "Compound_20435", "mw": 423.55 }, { "smiles": "CC(C)C(=O)NC1=CC=CC=C1", "cid": 20436, "name": "Compound_20436", "mw": 163.22 }, { "smiles": "CSC1=NC(=NC(=N1)Cl)SC", "cid": 20437, "name": "Compound_20437", "mw": 207.71 }, { "smiles": "CSC1=NC(=NC(=N1)N=[N+]=[N-])SC", "cid": 20438, "name": "Compound_20438", "mw": 214.28 }, { "smiles": "COC1=NC(=NC(=N1)Cl)SC", "cid": 20439, "name": "Compound_20439", "mw": 191.64 }, { "smiles": "CCCNC1=NC(=NC(=N1)Cl)OC", "cid": 20440, "name": "Compound_20440", "mw": 202.64 }, { "smiles": "CN(CC(=O)O)CC(=O)O", "cid": 20441, "name": "Compound_20441", "mw": 147.13 }, { "smiles": "CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O", "cid": 20442, "name": "Compound_20442", "mw": 306.27 }, { "smiles": "C1=CSC(=C1)C(C2=CC=CS2)C(=O)O", "cid": 20443, "name": "Compound_20443", "mw": 224.31 }, { "smiles": "C1CCC(CC1)CC2=CC=CC=C2", "cid": 20444, "name": "Compound_20444", "mw": 174.29 }, { "smiles": "CC1=NC(=CC=C1)C2=CC=CC(=N2)C", "cid": 20445, "name": "Compound_20445", "mw": 184.24 }, { "smiles": "CC=C(C=O)C1=CC=CC=C1", "cid": 20446, "name": "Compound_20446", "mw": 146.19 }, { "smiles": "CC(=C(C1=CC=CC=C1)C(=O)O)C", "cid": 20447, "name": "Compound_20447", "mw": 176.21 }, { "smiles": "C1(C(=C(C(=O)O1)Cl)Cl)OC2C(=C(C(=O)O2)Cl)Cl", "cid": 20448, "name": "Compound_20448", "mw": 319.91 }, { "smiles": "C1=COC=C1CO", "cid": 20449, "name": "Compound_20449", "mw": 98.1 }, { "smiles": "C1=CC(=O)OC2=CC3=C(C=CC(=O)O3)C=C21", "cid": 20450, "name": "Compound_20450", "mw": 214.18 }, { "smiles": "CCCCOCCOCC", "cid": 20451, "name": "Compound_20451", "mw": 146.23 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)C(Cl)(Cl)Cl", "cid": 20452, "name": "Compound_20452", "mw": 313.65 }, { "smiles": "CC(C)C(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC", "cid": 20453, "name": "Compound_20453", "mw": 327.53 }, { "smiles": "CCCCCCCCCCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC", "cid": 20454, "name": "Compound_20454", "mw": 439.74 }, { "smiles": "C1=CC=C2C(=C1)NC(=N2)CC#N", "cid": 20455, "name": "Compound_20455", "mw": 157.18 }, { "smiles": "C1CN(CCN1CCOC(=O)C=CC2=CC=CC3=CC=CC=C32)C4=CC=C(C=C4)Cl", "cid": 20456, "name": "Compound_20456", "mw": 420.94 }, { "smiles": "C1CN(CCN1CCOC(=O)C=CC2=CC=CO2)C3=CC=C(C=C3)Cl", "cid": 20457, "name": "Compound_20457", "mw": 360.84 }, { "smiles": "C1CN(CCN1CCOC(=O)C=CC2=CNC3=CC=CC=C32)C4=CC=C(C=C4)Cl", "cid": 20458, "name": "Compound_20458", "mw": 409.92 }, { "smiles": "CCCOC1=NC(=NC(=N1)NCC)Cl", "cid": 20459, "name": "Compound_20459", "mw": 216.67 }, { "smiles": "CCCNC1=NC(=NC(=N1)Cl)OCCC", "cid": 20460, "name": "Compound_20460", "mw": 230.7 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)Cl)OC(C)C", "cid": 20461, "name": "Compound_20461", "mw": 230.7 }, { "smiles": "CCNC1=NC(=NC(=N1)Cl)OCC=C", "cid": 20462, "name": "Compound_20462", "mw": 214.66 }, { "smiles": "C=CCNC1=NC(=NC(=N1)Cl)OCC=C", "cid": 20463, "name": "Compound_20463", "mw": 226.67 }, { "smiles": "CCCC(=O)NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C", "cid": 20464, "name": "Compound_20464", "mw": 273.34 }, { "smiles": "CC1(C(O1)C(=O)N)C", "cid": 20465, "name": "Compound_20465", "mw": 115.13 }, { "smiles": "C1(=NNN=N1)N", "cid": 20467, "name": "Compound_20467", "mw": 85.07 }, { "smiles": "CC1=CC(=CC(=C1SC2=C(C=C(C=C2C)Cl)O)O)Cl", "cid": 20468, "name": "Compound_20468", "mw": 315.22 }, { "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)Cl)C", "cid": 20469, "name": "Compound_20469", "mw": 408.92 }, { "smiles": "CCCCC(=O)N1CCCC1", "cid": 20470, "name": "Compound_20470", "mw": 155.24 }, { "smiles": "C1CCC2(CC1)CCOC2=O", "cid": 20472, "name": "Compound_20472", "mw": 154.21 }, { "smiles": "CO[Si](CCCS)(OC)OC", "cid": 20473, "name": "Compound_20473", "mw": 196.34 }, { "smiles": "CCC1CCCCC1=O", "cid": 20474, "name": "Compound_20474", "mw": 126.2 }, { "smiles": "C[C@@]1(CCC2C1(CCC3C2CC[C@@H]4C3(CCC(=O)O4)C)C)O", "cid": 20475, "name": "Compound_20475", "mw": 306.45 }, { "smiles": "CCN(CC)CCC(=O)OC1C2=CC=CC=C2C3=CC=CC=C13", "cid": 20476, "name": "Compound_20476", "mw": 309.41 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C2(CCC(=O)O)CCC(=O)O", "cid": 20477, "name": "Compound_20477", "mw": 310.35 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C2(CCC#N)CCC#N", "cid": 20478, "name": "Compound_20478", "mw": 272.35 }, { "smiles": "B(CCCC)(O)O", "cid": 20479, "name": "Compound_20479", "mw": 101.94 }, { "smiles": "CC1CCOS(=O)(=O)O1", "cid": 20480, "name": "Compound_20480", "mw": 152.17 }, { "smiles": "CC1CCOS(=O)O1", "cid": 20481, "name": "Compound_20481", "mw": 136.17 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(C3=CC=CC=C3)O", "cid": 20482, "name": "Compound_20482", "mw": 274.36 }, { "smiles": "C(CSSSCCO)O", "cid": 20483, "name": "Compound_20483", "mw": 186.32 }, { "smiles": "C1[C@H]([C@H]([C@@H]([C@](O1)(CN)O)O)O)O", "cid": 20484, "name": "Compound_20484", "mw": 179.17 }, { "smiles": "CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC", "cid": 20485, "name": "Compound_20485", "mw": 336.44 }, { "smiles": "C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Cl)C4=CC(=C(C=C4)O)Cl", "cid": 20486, "name": "Compound_20486", "mw": 423.27 }, { "smiles": "C1CCC2C(C1)CCC(=O)O2", "cid": 20487, "name": "Compound_20487", "mw": 154.21 }, { "smiles": "C1=CC=C(C=C1)[As](CC[As](C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 20488, "name": "Compound_20488", "mw": 486.32 }, { "smiles": "COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3)O", "cid": 20489, "name": "Compound_20489", "mw": 284.27 }, { "smiles": "C1CCC(CC1)CC2CCCC2", "cid": 20490, "name": "Compound_20490", "mw": 166.31 }, { "smiles": "C1COCCN1CC(C2=CC=CC=C2)O", "cid": 20491, "name": "Compound_20491", "mw": 207.27 }, { "smiles": "CC1=C(C=C(C=C1)C2=CC=CC=C2)C", "cid": 20492, "name": "Compound_20492", "mw": 182.27 }, { "smiles": "CCC(C(=O)C)C(=O)O", "cid": 20493, "name": "Compound_20493", "mw": 130.14 }, { "smiles": "CC1=CC=C(N1)C(=O)OC2C(C(OC(C2OC)(C)C)OC3=C(C4=C(C=C3)C(=O)C(=C(O4)O)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(OC7=C(C6=O)C=CC(=C7C)OC8C(C(C(C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)O)C)O", "cid": 20494, "name": "Compound_20494", "mw": 1110.09 }, { "smiles": "CNC(=O)CCN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl", "cid": 20495, "name": "Compound_20495", "mw": 442.03 }, { "smiles": "CCCCCCCCCCCCCCCCCCCBr", "cid": 20496, "name": "Compound_20496", "mw": 347.42 }, { "smiles": "CC(C(CO)O)O", "cid": 20497, "name": "Compound_20497", "mw": 106.12 }, { "smiles": "CC(CCOC(=O)C)OC", "cid": 20498, "name": "Compound_20498", "mw": 146.19 }, { "smiles": "C1=COC(=C1)CSSCC2=CC=CO2", "cid": 20499, "name": "Compound_20499", "mw": 226.32 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C2=N", "cid": 20500, "name": "Compound_20500", "mw": 179.22 }, { "smiles": "C1=C(C=C(C(=CC1=O)O)O)C(=O)O", "cid": 20501, "name": "Compound_20501", "mw": 182.13 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2C(O2)C(=O)C3=CC=CC=C3", "cid": 20502, "name": "Compound_20502", "mw": 252.27 }, { "smiles": "C[C@]12CCC(=O)C[C@H]1CCC3C2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O", "cid": 20503, "name": "Compound_20503", "mw": 388.5 }, { "smiles": "CCCCNCC1COC2=CC=CC=C2O1", "cid": 20504, "name": "Compound_20504", "mw": 221.3 }, { "smiles": "CC(C)CNCC1COC2=CC=CC=C2O1", "cid": 20505, "name": "Compound_20505", "mw": 221.3 }, { "smiles": "CCCCCNCC1COC2=CC=CC=C2O1", "cid": 20506, "name": "Compound_20506", "mw": 235.33 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CC(=O)O", "cid": 20507, "name": "Compound_20507", "mw": 194.19 }, { "smiles": "C1CCC(CC1)CCO", "cid": 20508, "name": "Compound_20508", "mw": 128.22 }, { "smiles": "C1CCC(CC1)CCN", "cid": 20509, "name": "Compound_20509", "mw": 127.23 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCC1CCCCC1", "cid": 20511, "name": "Compound_20511", "mw": 364.7 }, { "smiles": "CCCCCCCCCCCC(CCCCCCCC)C1CCCCC1", "cid": 20512, "name": "Compound_20512", "mw": 364.7 }, { "smiles": "CCCCN(CC)CC", "cid": 20513, "name": "Compound_20513", "mw": 129.25 }, { "smiles": "CCCCCCCCCCCCCCCCCCC1CCCCC1", "cid": 20514, "name": "Compound_20514", "mw": 336.65 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)Cl)OC", "cid": 20515, "name": "Compound_20515", "mw": 202.64 }, { "smiles": "COC1=NC(=NC(=N1)NCC=C)Cl", "cid": 20516, "name": "Compound_20516", "mw": 200.63 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCC3=CNC4=CC5=C(C=C43)OCO5", "cid": 20517, "name": "Compound_20517", "mw": 379.46 }, { "smiles": "C[C@@H]1[C@H]2[C@@H](CC(CN2)C)O[C@]13CC[C@H]4[C@@H]5CC=C6CC(CCC6([C@H]5CC4=C3C)C)O", "cid": 20518, "name": "Compound_20518", "mw": 411.63 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OCC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 20519, "name": "Compound_20519", "mw": 307.33 }, { "smiles": "CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)NCC5=CC=CC=C5)OC2=C1)CC.[Cl-]", "cid": 20520, "name": "Compound_20520", "mw": 443.98 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=CC=C2", "cid": 20522, "name": "Compound_20522", "mw": 276.36 }, { "smiles": "C1=CC=C(C=C1)NC(=O)CCCCC(=O)NC2=CC=CC=C2", "cid": 20523, "name": "Compound_20523", "mw": 296.37 }, { "smiles": "CC(CCO)CCO", "cid": 20524, "name": "Compound_20524", "mw": 118.18 }, { "smiles": "COC1=CC(=C(C=C1C=O)OC)OC", "cid": 20525, "name": "Compound_20525", "mw": 196.2 }, { "smiles": "CCC=CCl", "cid": 20526, "name": "Compound_20526", "mw": 90.55 }, { "smiles": "CC(=O)N(C1=CC=C(C=C1)C2=CC=CC=C2)O", "cid": 20527, "name": "Compound_20527", "mw": 227.26 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NCCO", "cid": 20528, "name": "Compound_20528", "mw": 267.28 }, { "smiles": "C1CCC(CC1)N.C(CNP(=O)(N(CCCl)CCCl)O)CO", "cid": 20529, "name": "Compound_20529", "mw": 378.28 }, { "smiles": "C(CNP(=O)(N(CCCl)CCCl)O)CO", "cid": 20530, "name": "Compound_20530", "mw": 279.1 }, { "smiles": "C[NH2+]CCCN1C2=CC=CC=C2NC3=CC=CC=C3C1=O.[Cl-]", "cid": 20531, "name": "Compound_20531", "mw": 317.82 }, { "smiles": "CNCCCN1C2=CC=CC=C2NC3=CC=CC=C3C1=O", "cid": 20532, "name": "Compound_20532", "mw": 281.36 }, { "smiles": "CCC=CCC1=C(C(CC1=O)OC(=O)C2C(C2(C)C)C=C(C)C)C", "cid": 20533, "name": "Compound_20533", "mw": 330.47 }, { "smiles": "CCCCC1=CC=CO1", "cid": 20534, "name": "Compound_20534", "mw": 124.18 }, { "smiles": "CC(C)NNC(=O)C", "cid": 20535, "name": "Compound_20535", "mw": 116.16 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC=C4C(=C3)C=O", "cid": 20536, "name": "Compound_20536", "mw": 256.3 }, { "smiles": "CC1=C(C(=C2C(=C1C)C=CC3=CC=CC=C32)C)C", "cid": 20537, "name": "Compound_20537", "mw": 234.34 }, { "smiles": "C[NH+](C)CCCN1C(=O)C[NH+]=C(C2=C1C=CC(=C2)Br)C3=CC=CC=N3.[Cl-].[Cl-]", "cid": 20538, "name": "Compound_20538", "mw": 474.23 }, { "smiles": "CC1=C(C(=O)OC2=C1C=CC(=C2)OP(=O)(OCCCCl)OCCCCl)Cl", "cid": 20540, "name": "Compound_20540", "mw": 443.65 }, { "smiles": "C[NH+]1CC[NH+](CC1)CCC=C2C3=CC=CC=C3CCC4=CC=CC=C42.[Cl-].[Cl-]", "cid": 20541, "name": "Compound_20541", "mw": 405.41 }, { "smiles": "CN1CCN(CC1)CCC=C2C3=CC=CC=C3CCC4=CC=CC=C42", "cid": 20542, "name": "Compound_20542", "mw": 332.49 }, { "smiles": "C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O.[Zn]", "cid": 20543, "name": "Compound_20543", "mw": 457.7 }, { "smiles": "CCC(CC1=CC=C(C=C1)OC)C(CC)C2=CC=C(C=C2)OC", "cid": 20545, "name": "Compound_20545", "mw": 312.45 }, { "smiles": "CCCC(CC)C1=CC=CC=C1", "cid": 20546, "name": "Compound_20546", "mw": 162.28 }, { "smiles": "CC(=O)C(C#N)C1=CC=CC=C1", "cid": 20547, "name": "Compound_20547", "mw": 159.19 }, { "smiles": "CCC(CC)COCCO", "cid": 20548, "name": "Compound_20548", "mw": 146.23 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NCCO)NCCO", "cid": 20549, "name": "Compound_20549", "mw": 326.35 }, { "smiles": "CC1=CC(=NC(=N1)Cl)C", "cid": 20550, "name": "Compound_20550", "mw": 142.59 }, { "smiles": "CC1=CC(=C(C(=C1NC2=C3C(=C(C=C2)NC4=C(C(=C(C=C4C)C)S(=O)(=O)[O-])C)C(=O)C5=CC=CC=C5C3=O)C)S(=O)(=O)[O-])C.[Na+].[Na+]", "cid": 20551, "name": "Compound_20551", "mw": 678.7 }, { "smiles": "CC1=CC(=C(C(=C1NC2=C3C(=C(C=C2)NC4=C(C(=C(C=C4C)C)S(=O)(=O)O)C)C(=O)C5=CC=CC=C5C3=O)C)S(=O)(=O)O)C", "cid": 20552, "name": "Compound_20552", "mw": 634.73 }, { "smiles": "CCC(C#N)O", "cid": 20553, "name": "Compound_20553", "mw": 85.11 }, { "smiles": "C1CCN(CC1)CCCC(=O)C2=CC=CC=C2", "cid": 20554, "name": "Compound_20554", "mw": 231.34 }, { "smiles": "CC1=CC(=C(C=C1)C(C)C)Br", "cid": 20555, "name": "Compound_20555", "mw": 213.12 }, { "smiles": "C1C2(CN(CC(C2=O)(CN1CCCO)C3=CC=CC=C3)CCCO)C4=CC=CC=C4", "cid": 20557, "name": "Compound_20557", "mw": 408.54 }, { "smiles": "CC(=O)C1C(O1)(C)C", "cid": 20558, "name": "Compound_20558", "mw": 114.14 }, { "smiles": "CC(C1=CC=CC=C1)N=C=S", "cid": 20559, "name": "Compound_20559", "mw": 163.24 }, { "smiles": "CC(=CC(=O)N)C", "cid": 20560, "name": "Compound_20560", "mw": 99.13 }, { "smiles": "C1CN(CCN1CCOC(=O)C=CC2=CC=CC=C2)C3=CC=C(C=C3)Cl", "cid": 20561, "name": "Compound_20561", "mw": 370.88 }, { "smiles": "C1CN(CCN1CCOC(=O)C=CC2=CC=CC=C2O)C3=CC=C(C=C3)Cl", "cid": 20562, "name": "Compound_20562", "mw": 386.88 }, { "smiles": "C[NH+](C)C(=O)NC1=CC=CC=C1.C(=O)(C(Cl)(Cl)Cl)[O-]", "cid": 20565, "name": "Compound_20565", "mw": 327.6 }, { "smiles": "CC1=C(C(=O)OC2=C1C=CC(=C2)OP(=O)(OCC(C)Cl)OCC(C)Cl)Cl", "cid": 20566, "name": "Compound_20566", "mw": 443.65 }, { "smiles": "COCOCCO", "cid": 20567, "name": "Compound_20567", "mw": 106.12 }, { "smiles": "CCCCCCCCCCCC[Si](Cl)(Cl)Cl", "cid": 20568, "name": "Compound_20568", "mw": 303.78 }, { "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)N)C(Cl)(Cl)Cl)N", "cid": 20570, "name": "Compound_20570", "mw": 315.63 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)N)N", "cid": 20571, "name": "Compound_20571", "mw": 284.36 }, { "smiles": "CC(=CCC1=CC=CC=C1)C", "cid": 20572, "name": "Compound_20572", "mw": 146.23 }, { "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6(C(C[C@]4([C@H]5C6OC(=O)C7=CC=CC=C7)OC(=O)C)OC)O)C(CC2O)OC)OC)COC", "cid": 20573, "name": "Compound_20573", "mw": 629.75 }, { "smiles": "C[N+]1(CC2CCC1C2)C.[I-]", "cid": 20574, "name": "Compound_20574", "mw": 253.13 }, { "smiles": "CCN1CC2CCC1C2", "cid": 20576, "name": "Compound_20576", "mw": 125.21 }, { "smiles": "C[N+](C)(C)CCOC(=O)NC1=CC=CC=C1.[I-]", "cid": 20577, "name": "Compound_20577", "mw": 350.2 }, { "smiles": "CCOC(=O)C1=C2CC[NH+]=C(C3=C2C(=C(C=C3)Cl)N1)C.[Cl-]", "cid": 20579, "name": "Compound_20579", "mw": 327.21 }, { "smiles": "CCOC(=O)C1=C2CCN=C(C3=C2C(=C(C=C3)Cl)N1)C", "cid": 20580, "name": "Compound_20580", "mw": 290.75 }, { "smiles": "CC1C2=C3C(=CNC3=CC=C2)CC[NH2+]1.[Cl-]", "cid": 20581, "name": "Compound_20581", "mw": 222.72 }, { "smiles": "CC1C2=C3C(=CNC3=CC=C2)CCN1", "cid": 20582, "name": "Compound_20582", "mw": 186.26 }, { "smiles": "CC1=NCCC2=C[NH+](C3=C(C=CC1=C23)Cl)C.[Cl-]", "cid": 20583, "name": "Compound_20583", "mw": 269.17 }, { "smiles": "CC1=NCCC2=CN(C3=C(C=CC1=C23)Cl)C", "cid": 20584, "name": "Compound_20584", "mw": 232.71 }, { "smiles": "CCC[N+](CCC)(CCC)CCC.[OH-]", "cid": 20586, "name": "Compound_20586", "mw": 203.37 }, { "smiles": "C1CCC(CC1)N(CCO)CCO", "cid": 20587, "name": "Compound_20587", "mw": 187.28 }, { "smiles": "CC[N+]1=CC2=C(C=C1)C(=CC=C2)O.[Br-]", "cid": 20588, "name": "Compound_20588", "mw": 254.13 }, { "smiles": "CC1=CCC(C1(C)C)C(=O)C", "cid": 20590, "name": "Compound_20590", "mw": 152.24 }, { "smiles": "CC(=O)C1=C(C(=CC=C1)O)N", "cid": 20591, "name": "Compound_20591", "mw": 151.16 }, { "smiles": "C1=CC(=CC=C1C(C[NH3+])O)O.[Cl-]", "cid": 20592, "name": "Compound_20592", "mw": 189.64 }, { "smiles": "CN(C)CCCC1(C2=CC=CC=C2COC3=CC=CC=C31)O", "cid": 20593, "name": "Compound_20593", "mw": 297.4 }, { "smiles": "CC1C(=O)CC(=O)C1=O", "cid": 20594, "name": "Compound_20594", "mw": 126.11 }, { "smiles": "CC1CC=CC2=C(C=CC(=C12)C)C", "cid": 20595, "name": "Compound_20595", "mw": 172.27 }, { "smiles": "CNCCC=C1C2=C(CCC3=CC=CC=C31)SC=C2", "cid": 20596, "name": "Compound_20596", "mw": 269.41 }, { "smiles": "C1C2C(O2)CS1(=O)=O", "cid": 20597, "name": "Compound_20597", "mw": 134.16 }, { "smiles": "C1CCCN(CC1)CCC2=C(NC3=CC=CC=C32)C4=CC=CC=C4", "cid": 20598, "name": "Compound_20598", "mw": 318.46 }, { "smiles": "CC(C(=O)[O-])O.C1CCC2C(C1)CC3CCCCC3[I+]2", "cid": 20599, "name": "Compound_20599", "mw": 394.29 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=O)NN=C2C3=CC=CC=C3", "cid": 20601, "name": "Compound_20601", "mw": 249.27 }, { "smiles": "CC[NH+]1CCC2=C(C1)C=CC=C2O.[Br-]", "cid": 20602, "name": "Compound_20602", "mw": 258.16 }, { "smiles": "CCN1CCC2=C(C1)C=CC=C2O", "cid": 20603, "name": "Compound_20603", "mw": 177.25 }, { "smiles": "CC[NH+]1CCC2=C(C1)C=CC=C2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Br-]", "cid": 20604, "name": "Compound_20604", "mw": 452.35 }, { "smiles": "CCN1CCC2=C(C1)C=CC=C2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 20605, "name": "Compound_20605", "mw": 371.43 }, { "smiles": "CC[NH+]1CCC2C(C1)CCCC2O.[Br-]", "cid": 20606, "name": "Compound_20606", "mw": 264.21 }, { "smiles": "CCN1CCC2C(C1)CCCC2O", "cid": 20607, "name": "Compound_20607", "mw": 183.29 }, { "smiles": "CC[NH+]1CCC2C(C1)CCCC2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Br-]", "cid": 20608, "name": "Compound_20608", "mw": 458.39 }, { "smiles": "CCN1CCC2C(C1)CCCC2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 20609, "name": "Compound_20609", "mw": 377.48 }, { "smiles": "CC(=C)C(=O)OCCC#N", "cid": 20610, "name": "Compound_20610", "mw": 139.15 }, { "smiles": "CC1=CC2=C3C(=CC4=CC=CC=C42)C=CC5=C3C1=CC=C5", "cid": 20611, "name": "Compound_20611", "mw": 266.34 }, { "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)N)N)Cl", "cid": 20612, "name": "Compound_20612", "mw": 221.65 }, { "smiles": "C1(=NC(=NC(=N1)Br)Br)N", "cid": 20613, "name": "Compound_20613", "mw": 253.88 }, { "smiles": "C1CCN(C(C1)C(=O)O)N=O", "cid": 20614, "name": "Compound_20614", "mw": 158.16 }, { "smiles": "CC1CCC(C1)(C)C", "cid": 20615, "name": "Compound_20615", "mw": 112.22 }, { "smiles": "C1=CC2=C3C(=CC=C(C3=C1)N)C=C2", "cid": 20616, "name": "Compound_20616", "mw": 167.21 }, { "smiles": "C1=C(C=C(C(=C1Cl)O)Br)Cl", "cid": 20617, "name": "Compound_20617", "mw": 241.9 }, { "smiles": "CN1CC2CCC1C2", "cid": 20618, "name": "Compound_20618", "mw": 111.19 }, { "smiles": "C[N+](C)(C)CC1=CC=CC=C1.[I-]", "cid": 20619, "name": "Compound_20619", "mw": 277.15 }, { "smiles": "CC(=O)OC1=CC=CC=C1Cl", "cid": 20620, "name": "Compound_20620", "mw": 170.59 }, { "smiles": "C1=C(C=C(C(=C1Cl)O)Br)Br", "cid": 20621, "name": "Compound_20621", "mw": 286.35 }, { "smiles": "CC=CC1OCCO1", "cid": 20622, "name": "Compound_20622", "mw": 114.14 }, { "smiles": "C(CO[N+](=O)[O-])[N+](=O)[O-]", "cid": 20623, "name": "Compound_20623", "mw": 136.06 }, { "smiles": "C1CC(CCC1N(CCO)CCO)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 20624, "name": "Compound_20624", "mw": 339.48 }, { "smiles": "CN1C=NC(=C1N)[N+](=O)[O-]", "cid": 20625, "name": "Compound_20625", "mw": 142.12 }, { "smiles": "C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)Cl", "cid": 20626, "name": "Compound_20626", "mw": 362.79 }, { "smiles": "C1=CC=C(C=C1)NC2=CC(=CC=C2)[N+](=O)[O-]", "cid": 20627, "name": "Compound_20627", "mw": 214.22 }, { "smiles": "CN(C)CCCNC1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-]", "cid": 20628, "name": "Compound_20628", "mw": 324.38 }, { "smiles": "CC(=O)OCC(=O)[C@@]12[C@@H](CC3C1(CC([C@H]4C3C[C@@H](C5=CC(=O)C=CC45C)F)O)C)OC(O2)(C)C", "cid": 20629, "name": "Compound_20629", "mw": 476.54 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)Cl)Cl", "cid": 20630, "name": "Compound_20630", "mw": 256.07 }, { "smiles": "C1=CC(=C(C=C1Cl)[N+](=O)[O-])S(=O)(=O)Cl", "cid": 20631, "name": "Compound_20631", "mw": 256.07 }, { "smiles": "CCCCCCCC(CCCCC)C1=CC=CC=C1", "cid": 20632, "name": "Compound_20632", "mw": 260.46 }, { "smiles": "CCCCCCCCC(CCCC)C1=CC=CC=C1", "cid": 20633, "name": "Compound_20633", "mw": 260.46 }, { "smiles": "CCCCCCCCCC(CCC)C1=CC=CC=C1", "cid": 20634, "name": "Compound_20634", "mw": 260.46 }, { "smiles": "CCCCCCCCCCC(CC)C1=CC=CC=C1", "cid": 20635, "name": "Compound_20635", "mw": 260.46 }, { "smiles": "CCCCCCCCCCCC(C)C1=CC=CC=C1", "cid": 20636, "name": "Compound_20636", "mw": 260.46 }, { "smiles": "CCCCCCCC(CCCCCC)C1=CC=CC=C1", "cid": 20637, "name": "Compound_20637", "mw": 274.49 }, { "smiles": "CCCCCCCCC(CCCCC)C1=CC=CC=C1", "cid": 20638, "name": "Compound_20638", "mw": 274.49 }, { "smiles": "CCCCCCCCCC(CCCC)C1=CC=CC=C1", "cid": 20639, "name": "Compound_20639", "mw": 274.49 }, { "smiles": "CCCCCCCCCCC(CCC)C1=CC=CC=C1", "cid": 20640, "name": "Compound_20640", "mw": 274.49 }, { "smiles": "CCCCCCCCCCCC(CC)C1=CC=CC=C1", "cid": 20641, "name": "Compound_20641", "mw": 274.49 }, { "smiles": "CCCCCCCCCCCCC(C)C1=CC=CC=C1", "cid": 20642, "name": "Compound_20642", "mw": 274.49 }, { "smiles": "C1CCC(CC1)[NH+](CCCl)C2CCCCC2.[Cl-]", "cid": 20643, "name": "Compound_20643", "mw": 280.28 }, { "smiles": "C1CCC(CC1)N(CCCl)C2CCCCC2", "cid": 20644, "name": "Compound_20644", "mw": 243.82 }, { "smiles": "CCC[NH+](CCC)CCCl.[Cl-]", "cid": 20645, "name": "Compound_20645", "mw": 200.15 }, { "smiles": "CCCN(CCC)CCCl", "cid": 20646, "name": "Compound_20646", "mw": 163.69 }, { "smiles": "CC[NH2+]CCCl.[Cl-]", "cid": 20647, "name": "Compound_20647", "mw": 144.05 }, { "smiles": "CCNCCCl", "cid": 20648, "name": "Compound_20648", "mw": 107.58 }, { "smiles": "CC[NH+](C)CCCl.[Cl-]", "cid": 20649, "name": "Compound_20649", "mw": 158.07 }, { "smiles": "CCN(C)CCCl", "cid": 20650, "name": "Compound_20650", "mw": 121.61 }, { "smiles": "C[NH2+]CCCl.[Cl-]", "cid": 20651, "name": "Compound_20651", "mw": 130.02 }, { "smiles": "CNCCCl", "cid": 20652, "name": "Compound_20652", "mw": 93.56 }, { "smiles": "CCCCC(C)C(=O)O", "cid": 20653, "name": "Compound_20653", "mw": 130.19 }, { "smiles": "CCCCCCCC(CCC)C1=CC=CC=C1", "cid": 20654, "name": "Compound_20654", "mw": 232.41 }, { "smiles": "CCCCCCCCC(CC)C1=CC=CC=C1", "cid": 20655, "name": "Compound_20655", "mw": 232.41 }, { "smiles": "CCCCCCCCCC(C)C1=CC=CC=C1", "cid": 20656, "name": "Compound_20656", "mw": 232.41 }, { "smiles": "CCCCCC(CCCC)C1=CC=CC=C1", "cid": 20657, "name": "Compound_20657", "mw": 218.38 }, { "smiles": "CCCCCCC(CCC)C1=CC=CC=C1", "cid": 20658, "name": "Compound_20658", "mw": 218.38 }, { "smiles": "CCCCCCCCC(C)C1=CC=CC=C1", "cid": 20659, "name": "Compound_20659", "mw": 218.38 }, { "smiles": "CCCCCC(CCCCC)C1=CC=CC=C1", "cid": 20660, "name": "Compound_20660", "mw": 232.41 }, { "smiles": "CCCCCCC(CCCC)C1=CC=CC=C1", "cid": 20661, "name": "Compound_20661", "mw": 232.41 }, { "smiles": "C1C(O1)C#N", "cid": 20662, "name": "Compound_20662", "mw": 69.06 }, { "smiles": "C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N(CCO)CCO)Cl)[N+](=O)[O-]", "cid": 20663, "name": "Compound_20663", "mw": 364.79 }, { "smiles": "C(C(CBr)O)Cl", "cid": 20664, "name": "Compound_20664", "mw": 173.44 }, { "smiles": "CCCCCCOCCCCO", "cid": 20665, "name": "Compound_20665", "mw": 174.28 }, { "smiles": "C1COCCN1CCS", "cid": 20666, "name": "Compound_20666", "mw": 147.24 }, { "smiles": "CCCCCCCCCCCCOCCCCCCCCCCCC", "cid": 20667, "name": "Compound_20667", "mw": 354.66 }, { "smiles": "C1=CC=C(C=C1)CC(=O)NCC(=O)NO", "cid": 20668, "name": "Compound_20668", "mw": 208.22 }, { "smiles": "CCCCNCCCCO", "cid": 20669, "name": "Compound_20669", "mw": 145.25 }, { "smiles": "C1COCC[NH+]1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]", "cid": 20670, "name": "Compound_20670", "mw": 377.87 }, { "smiles": "C1COCCN1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 20671, "name": "Compound_20671", "mw": 341.41 }, { "smiles": "C1CC[NH+](C1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]", "cid": 20672, "name": "Compound_20672", "mw": 361.87 }, { "smiles": "C1CC[NH+](CC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]", "cid": 20673, "name": "Compound_20673", "mw": 375.9 }, { "smiles": "C1CCN(CC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 20674, "name": "Compound_20674", "mw": 339.44 }, { "smiles": "CCCCOC1=C(C=C(C=C1)CC(=O)O)C", "cid": 20675, "name": "Compound_20675", "mw": 222.28 }, { "smiles": "C1=CC(=CC=C1C2=NC=C(N2CCO)[N+](=O)[O-])F", "cid": 20676, "name": "Compound_20676", "mw": 251.22 }, { "smiles": "C(CCCCBr)CCCCBr", "cid": 20677, "name": "Compound_20677", "mw": 286.05 }, { "smiles": "CN(C=C)N=O", "cid": 20678, "name": "Compound_20678", "mw": 86.09 }, { "smiles": "CN(CC=C)N=O", "cid": 20679, "name": "Compound_20679", "mw": 100.12 }, { "smiles": "CCCCN(CC)N=O", "cid": 20680, "name": "Compound_20680", "mw": 130.19 }, { "smiles": "CC=C(C)C=C", "cid": 20682, "name": "Compound_20682", "mw": 82.15 }, { "smiles": "CCC(C1=CC=CC=C1)(C(=O)NCCN(CC)CC)C(=O)OCC", "cid": 20683, "name": "Compound_20683", "mw": 334.46 }, { "smiles": "C1=NC2=C(N1)C(=NC=N2)NCCO", "cid": 20684, "name": "Compound_20684", "mw": 179.18 }, { "smiles": "CCCCN(CCCC)C(=S)N=NC1=C(N(C2=CC=CC=C21)C)O", "cid": 20685, "name": "Compound_20685", "mw": 346.5 }, { "smiles": "CC(CCC#N)C#N", "cid": 20686, "name": "Compound_20686", "mw": 108.14 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C(=O)C(=NNC4=CC=C(C5=CC=CC=C54)S(=O)(=O)[O-])C3=O)CO.[Na+].[Na+]", "cid": 20687, "name": "Compound_20687", "mw": 652.57 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)NN=C3C=C(C(=O)C(=NNC4=CC=C(C5=CC=CC=C54)S(=O)(=O)O)C3=O)CO", "cid": 20688, "name": "Compound_20688", "mw": 608.61 }, { "smiles": "CCCCN(CCCC)C(=O)N(CCCC)CCCC", "cid": 20691, "name": "Compound_20691", "mw": 284.49 }, { "smiles": "C1N(CN(CN1CC#N)CC#N)CC#N", "cid": 20692, "name": "Compound_20692", "mw": 204.24 }, { "smiles": "CCCCSSC(C(Cl)Cl)Cl", "cid": 20693, "name": "Compound_20693", "mw": 253.65 }, { "smiles": "C1=CC=C(C=C1)C(C[NH3+])O.[Cl-]", "cid": 20694, "name": "Compound_20694", "mw": 173.64 }, { "smiles": "C1=CN=CNC1=O", "cid": 20695, "name": "Compound_20695", "mw": 96.09 }, { "smiles": "CCCCCC[NH+](CCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCCCC.[Cl-]", "cid": 20696, "name": "Compound_20696", "mw": 475.16 }, { "smiles": "CCCCCCN(CCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCCCC", "cid": 20697, "name": "Compound_20697", "mw": 438.7 }, { "smiles": "C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O[C@@H](CC2C(O2)C=CC1=O)C)OC(=O)C)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O", "cid": 20698, "name": "Compound_20698", "mw": 841.99 }, { "smiles": "CC1=C2C(=CC=C1)C=CC3=C2SC4=CC=CC=C34", "cid": 20699, "name": "Compound_20699", "mw": 248.35 }, { "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=CC=CC=C4S3", "cid": 20700, "name": "Compound_20700", "mw": 248.35 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-].C(CO)[NH+](CCO)CCO", "cid": 20701, "name": "Compound_20701", "mw": 433.67 }, { "smiles": "CC1=CC(=C(O1)C)C(=O)C2=CC=C(C=C2)O", "cid": 20702, "name": "Compound_20702", "mw": 216.24 }, { "smiles": "C1=COC=C1C(=O)C2=CC(=C(C(=C2)I)O)I", "cid": 20703, "name": "Compound_20703", "mw": 439.97 }, { "smiles": "CC(=O)C1=CC(=C(C(=C1)I)O)I", "cid": 20705, "name": "Compound_20705", "mw": 387.94 }, { "smiles": "C1CSC(N1)C2=CC=CC=C2", "cid": 20706, "name": "Compound_20706", "mw": 165.26 }, { "smiles": "C1=CC=C2C(=C1)N=C(O2)N", "cid": 20707, "name": "Compound_20707", "mw": 134.14 }, { "smiles": "CCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]", "cid": 20708, "name": "Compound_20708", "mw": 291.95 }, { "smiles": "C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)[O-].Cl", "cid": 20709, "name": "Compound_20709", "mw": 341.83 }, { "smiles": "C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)[O-]", "cid": 20710, "name": "Compound_20710", "mw": 305.37 }, { "smiles": "C(CBr)C1=NC(=NC(=N1)N)N", "cid": 20711, "name": "Compound_20711", "mw": 218.06 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N.[Na+].[Na+]", "cid": 20712, "name": "Compound_20712", "mw": 391.19 }, { "smiles": "CC(C)(C)C1CCC1=O", "cid": 20713, "name": "Compound_20713", "mw": 126.2 }, { "smiles": "C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)COC3=CC=C(C=C3)Cl", "cid": 20714, "name": "Compound_20714", "mw": 316.74 }, { "smiles": "CC1(C(=O)NC(=O)N1)COC2=CC=C(C=C2)Cl", "cid": 20716, "name": "Compound_20716", "mw": 254.67 }, { "smiles": "C[NH+](C)CCCl.[Cl-]", "cid": 20717, "name": "Compound_20717", "mw": 144.05 }, { "smiles": "C1=CC(=C(C(=O)C=C1)O)Br", "cid": 20718, "name": "Compound_20718", "mw": 201.02 }, { "smiles": "C1COCCN1C(=O)C2=CC(=CC=C2)N(CCCl)CCCl", "cid": 20721, "name": "Compound_20721", "mw": 331.24 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])N[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 20722, "name": "Compound_20722", "mw": 273.12 }, { "smiles": "CCCC[Ge](CCCC)(Cl)Cl", "cid": 20723, "name": "Compound_20723", "mw": 257.75 }, { "smiles": "CC(CC(=O)O)C1=CC=CC=C1", "cid": 20724, "name": "Compound_20724", "mw": 164.2 }, { "smiles": "CC1=NC=CC2=CC(=C(C=C12)OC)OC", "cid": 20725, "name": "Compound_20725", "mw": 203.24 }, { "smiles": "C1CN(C(N1CC2=CC=CC=C2)C3=CC=CC=C3)CC4=CC=CC=C4", "cid": 20726, "name": "Compound_20726", "mw": 328.46 }, { "smiles": "CNC1=CC=CC=N1", "cid": 20727, "name": "Compound_20727", "mw": 108.14 }, { "smiles": "CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C", "cid": 20728, "name": "Compound_20728", "mw": 416.56 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C(=O)C5=CC=CC=C45", "cid": 20729, "name": "Compound_20729", "mw": 280.33 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C(=O)C4=CC5=CC=CC=C5C=C34", "cid": 20730, "name": "Compound_20730", "mw": 280.33 }, { "smiles": "CCCCCCOC1=C(C=CC(=C1)N)C(=O)SCC[NH+](CC)CC.[Cl-]", "cid": 20731, "name": "Compound_20731", "mw": 389.01 }, { "smiles": "CCCCCCOC1=C(C=CC(=C1)N)C(=O)SCCN(CC)CC", "cid": 20732, "name": "Compound_20732", "mw": 352.54 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.Br", "cid": 20733, "name": "Compound_20733", "mw": 370.29 }, { "smiles": "CC1=CC2=C(C=C1C)C3=CC=CC=C3C2", "cid": 20734, "name": "Compound_20734", "mw": 194.28 }, { "smiles": "CC(C1=CC=CC=C1)C(C)C2=CC=CC=C2", "cid": 20735, "name": "Compound_20735", "mw": 210.32 }, { "smiles": "CC(=O)C(C(=O)C)C(=O)OC", "cid": 20736, "name": "Compound_20736", "mw": 158.15 }, { "smiles": "CC1=C(C(=C(C=C1Br)Br)O)Br", "cid": 20737, "name": "Compound_20737", "mw": 344.83 }, { "smiles": "CC(=O)C(C(=O)C)OC(=O)C1=CC=CC=C1", "cid": 20738, "name": "Compound_20738", "mw": 220.22 }, { "smiles": "CC(C)C1CCC(CC1)O", "cid": 20739, "name": "Compound_20739", "mw": 142.24 }, { "smiles": "CCCCCCCC(CC)C1=CC=CC=C1", "cid": 20740, "name": "Compound_20740", "mw": 218.38 }, { "smiles": "CCCCCCCCCCCCOC1=NC(=NC(=N1)Cl)Cl", "cid": 20742, "name": "Compound_20742", "mw": 334.29 }, { "smiles": "C1=CC(=CC=C1C=CC2=CC=C(C=C2)[N+](=O)[O-])N", "cid": 20744, "name": "Compound_20744", "mw": 240.26 }, { "smiles": "CC(CCC=C(C)C)O", "cid": 20745, "name": "Compound_20745", "mw": 128.21 }, { "smiles": "CC1=CC2=C(C=C1)NC3=CC=CC=C32", "cid": 20746, "name": "Compound_20746", "mw": 181.24 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCN2CCN(CC2)C3=CC=CC=C3", "cid": 20747, "name": "Compound_20747", "mw": 428.53 }, { "smiles": "COC(=O)C1CCCCC1", "cid": 20748, "name": "Compound_20748", "mw": 142.2 }, { "smiles": "CC[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)C1C)CC.[Br-]", "cid": 20749, "name": "Compound_20749", "mw": 386.38 }, { "smiles": "CC=CCC#N", "cid": 20750, "name": "Compound_20750", "mw": 81.12 }, { "smiles": "C1=CC(=O)C=CC(=C1)O", "cid": 20751, "name": "Compound_20751", "mw": 122.12 }, { "smiles": "C1=CC=C(C=C1)CNC=NCC2=CC=CC=C2", "cid": 20752, "name": "Compound_20752", "mw": 224.31 }, { "smiles": "C1=CC=C2C(=C1)C(=NO)C=CN2O", "cid": 20753, "name": "Compound_20753", "mw": 176.18 }, { "smiles": "C1CN1C(=O)C2=CC(=CC=C2)N(CCCl)CCCl", "cid": 20754, "name": "Compound_20754", "mw": 287.19 }, { "smiles": "CC(=C[C@@H]1[C@@H](C1(C)C)C(=O)O)C", "cid": 20755, "name": "Compound_20755", "mw": 168.24 }, { "smiles": "CCCC(=O)C=CC", "cid": 20756, "name": "Compound_20756", "mw": 112.17 }, { "smiles": "C1CCC(CC1)OC2CCCCC2", "cid": 20757, "name": "Compound_20757", "mw": 182.31 }, { "smiles": "C1[C@@H]([C@@H](C2=CC=CC=C21)O)O", "cid": 20758, "name": "Compound_20758", "mw": 150.18 }, { "smiles": "C1[C@@H]([C@H](C2=CC=CC=C21)O)O", "cid": 20759, "name": "Compound_20759", "mw": 150.18 }, { "smiles": "C1=CC=C(C=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O", "cid": 20760, "name": "Compound_20760", "mw": 267.24 }, { "smiles": "C1(=NC(=NC(=N1)Br)N)N", "cid": 20761, "name": "Compound_20761", "mw": 190.0 }, { "smiles": "C1=CC(=CC=C1C2=C(NC(=O)N=C2)N)N", "cid": 20762, "name": "Compound_20762", "mw": 202.22 }, { "smiles": "CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=O)C[C@H]4C3(CC[C@H](C4)O)C)C", "cid": 20763, "name": "Compound_20763", "mw": 390.56 }, { "smiles": "CN(CCC1=CNC2=C1C=C(C=C2)OCC3=CC=CC=C3)CC4=CC=CC=C4", "cid": 20764, "name": "Compound_20764", "mw": 370.5 }, { "smiles": "C(=COC=CC=O)C=O", "cid": 20765, "name": "Compound_20765", "mw": 126.11 }, { "smiles": "COC=CC=O", "cid": 20766, "name": "Compound_20766", "mw": 86.09 }, { "smiles": "CCNC1=NC(=NC(=N1)Cl)OC", "cid": 20767, "name": "Compound_20767", "mw": 188.62 }, { "smiles": "CN(C)C(=NCC1=CC=CC=C1Cl)N", "cid": 20768, "name": "Compound_20768", "mw": 211.7 }, { "smiles": "CC(C)OC(=O)C(=C)C", "cid": 20769, "name": "Compound_20769", "mw": 128.17 }, { "smiles": "C1=CC=C(C=C1)[As](=O)(C2=CC=CC=C2)O", "cid": 20770, "name": "Compound_20770", "mw": 262.14 }, { "smiles": "CC1(C2=CC=CC=C2[N+](=C1C=CC3=C(N(C4=CC=CC=C43)C)C5=CC=CC=C5)C)C.[Cl-]", "cid": 20771, "name": "Compound_20771", "mw": 426.99 }, { "smiles": "C1CN(C(=S)N1CO)N=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 20773, "name": "Compound_20773", "mw": 270.27 }, { "smiles": "C[Si]1(O[Si](O[Si](O[Si](O1)(C)C2=CC=CC=C2)(C)C)(C)C3=CC=CC=C3)C", "cid": 20774, "name": "Compound_20774", "mw": 420.76 }, { "smiles": "CCC(C)NC1=NC(=NC(=N1)Br)Br", "cid": 20775, "name": "Compound_20775", "mw": 309.99 }, { "smiles": "CCC(C)NC1=NC(=NC(=N1)Cl)SC", "cid": 20780, "name": "Compound_20780", "mw": 232.74 }, { "smiles": "C1=CC(=C(C(=C1Cl)C=O)Cl)Cl", "cid": 20781, "name": "Compound_20781", "mw": 209.46 }, { "smiles": "CCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)CC", "cid": 20782, "name": "Compound_20782", "mw": 442.68 }, { "smiles": "CN1CCC(C(C1)C(=O)C2=CC=CC=C2)(C3=CC=CC=C3)O.Cl", "cid": 20783, "name": "Compound_20783", "mw": 331.84 }, { "smiles": "CN1CCC(C(C1)C(=O)C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 20784, "name": "Compound_20784", "mw": 295.38 }, { "smiles": "CC1=CC(=C(O1)C)C(=O)C2=CC(=C(C(=C2)I)O)I", "cid": 20785, "name": "Compound_20785", "mw": 468.03 }, { "smiles": "C1=CC=C(C=C1)C=CC(C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 20786, "name": "Compound_20786", "mw": 286.37 }, { "smiles": "C1=CC=C(C=C1)CNC(=O)OCCO", "cid": 20787, "name": "Compound_20787", "mw": 195.22 }, { "smiles": "C1=CC=C(C=C1)CCNC(=O)OCCO", "cid": 20788, "name": "Compound_20788", "mw": 209.24 }, { "smiles": "CC(CNC(=O)OCCO)C1=CC=CC=C1", "cid": 20789, "name": "Compound_20789", "mw": 223.27 }, { "smiles": "C1=CC=C2C(=C1)N=C(S2)SCCO", "cid": 20790, "name": "Compound_20790", "mw": 211.31 }, { "smiles": "C(C(=O)N)NN.Cl", "cid": 20791, "name": "Compound_20791", "mw": 125.56 }, { "smiles": "C(C(=O)N)NN", "cid": 20792, "name": "Compound_20792", "mw": 89.1 }, { "smiles": "C1CCN(CC1)CCCC(=O)N", "cid": 20793, "name": "Compound_20793", "mw": 170.26 }, { "smiles": "C1CCN(CC1)CCCC(=O)O", "cid": 20794, "name": "Compound_20794", "mw": 171.24 }, { "smiles": "CS(=O)(=O)OCCOS(=O)(=O)C", "cid": 20796, "name": "Compound_20796", "mw": 218.25 }, { "smiles": "CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C", "cid": 20797, "name": "Compound_20797", "mw": 218.34 }, { "smiles": "CN1CCC(CC1)N2C(=CC(=N2)C3=CC=NC=C3)N", "cid": 20798, "name": "Compound_20798", "mw": 257.34 }, { "smiles": "CC=C(C)CO", "cid": 20799, "name": "Compound_20799", "mw": 86.13 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)CC(=O)NC2=C(C=CC=C2Cl)C.[Br-]", "cid": 20800, "name": "Compound_20800", "mw": 468.82 }, { "smiles": "CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+]", "cid": 20803, "name": "Compound_20803", "mw": 690.82 }, { "smiles": "CCOP(=S)(OCC)SC(C1=CC=CC=C1)C(=O)OCCF", "cid": 20805, "name": "Compound_20805", "mw": 366.42 }, { "smiles": "CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)C)C)C", "cid": 20806, "name": "Compound_20806", "mw": 292.38 }, { "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)Cl)Cl", "cid": 20807, "name": "Compound_20807", "mw": 242.06 }, { "smiles": "C1=COC(=C1)C(=O)C2=CC=C(C=C2)O", "cid": 20808, "name": "Compound_20808", "mw": 188.18 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)NC=C2CCN.Cl", "cid": 20809, "name": "Compound_20809", "mw": 238.72 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)NC=C2CCN", "cid": 20810, "name": "Compound_20810", "mw": 202.26 }, { "smiles": "CCCCCCC(C)NN", "cid": 20811, "name": "Compound_20811", "mw": 144.26 }, { "smiles": "C1=CC(=NC(=C1)Cl)C(=O)O", "cid": 20812, "name": "Compound_20812", "mw": 157.56 }, { "smiles": "C1=COC(=C1)C2=NC(=NC(=N2)N)N", "cid": 20813, "name": "Compound_20813", "mw": 177.17 }, { "smiles": "CCN(CC)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31", "cid": 20815, "name": "Compound_20815", "mw": 305.47 }, { "smiles": "C1CNCC(=C1)CCC=C2C3=CC=CC=C3CCC4=CC=CC=C42", "cid": 20816, "name": "Compound_20816", "mw": 315.46 }, { "smiles": "C1=CC=C(C=C1)COS(=O)(=O)O", "cid": 20818, "name": "Compound_20818", "mw": 188.2 }, { "smiles": "CC(=O)CC(=O)NC1=NC2=CC=CC=C2S1", "cid": 20820, "name": "Compound_20820", "mw": 234.28 }, { "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])C(=O)OC(=O)N2", "cid": 20821, "name": "Compound_20821", "mw": 208.13 }, { "smiles": "CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Ba+2]", "cid": 20822, "name": "Compound_20822", "mw": 423.74 }, { "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CSC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]", "cid": 20823, "name": "Compound_20823", "mw": 428.4 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C", "cid": 20824, "name": "Compound_20824", "mw": 378.41 }, { "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)O", "cid": 20825, "name": "Compound_20825", "mw": 205.17 }, { "smiles": "COC1=CC=C(C=C1)C2=CC(=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)N)N", "cid": 20826, "name": "Compound_20826", "mw": 376.37 }, { "smiles": "C(C(CBr)O)O", "cid": 20827, "name": "Compound_20827", "mw": 154.99 }, { "smiles": "COC1=CC=C(C=C1)C=CC2=CC=C(C=C2)OC", "cid": 20828, "name": "Compound_20828", "mw": 240.3 }, { "smiles": "CCCCCCC(C)NC1=C(C=CC(=C1)N)C(=O)OCC(C)C", "cid": 20829, "name": "Compound_20829", "mw": 320.48 }, { "smiles": "C1CCN(CC1)CC2CCC3=CC=CC=C3C2=O", "cid": 20830, "name": "Compound_20830", "mw": 243.35 }, { "smiles": "CCCCCCCCCCCCC(C)O", "cid": 20831, "name": "Compound_20831", "mw": 214.39 }, { "smiles": "CC1=CC(=C(C=C1)C(C)C)C", "cid": 20832, "name": "Compound_20832", "mw": 148.25 }, { "smiles": "CC1=CC(=CC(=C1)C(C)C)C", "cid": 20833, "name": "Compound_20833", "mw": 148.25 }, { "smiles": "CCCC1=C(C(=CC(=C1)O)O)C(=O)O", "cid": 20834, "name": "Compound_20834", "mw": 196.2 }, { "smiles": "C1CC(CC=C1)C2CC3CC2C=C3", "cid": 20835, "name": "Compound_20835", "mw": 174.29 }, { "smiles": "[2H]OCCCC", "cid": 20836, "name": "Compound_20836", "mw": 75.13 }, { "smiles": "[2H]OC(C)CC", "cid": 20837, "name": "Compound_20837", "mw": 75.13 }, { "smiles": "C1=CC=C(C=C1)CC(C2=CC=CC=C2)Cl", "cid": 20838, "name": "Compound_20838", "mw": 216.71 }, { "smiles": "C(CO)C1NC(NC(N1)CCO)CCO", "cid": 20839, "name": "Compound_20839", "mw": 219.28 }, { "smiles": "CC(=O)O[C@@H]1C2CC[C@@H]3C1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O", "cid": 20842, "name": "Compound_20842", "mw": 412.52 }, { "smiles": "CC1=[NH+]CCC2=CC(=C(C=C12)O)O.[Cl-]", "cid": 20843, "name": "Compound_20843", "mw": 213.66 }, { "smiles": "CC1=NCCC2=CC(=C(C=C12)O)O", "cid": 20844, "name": "Compound_20844", "mw": 177.2 }, { "smiles": "CC1COC2(O1)CCCCC2", "cid": 20845, "name": "Compound_20845", "mw": 156.22 }, { "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OCC[NH+](C)C.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O", "cid": 20846, "name": "Compound_20846", "mw": 461.51 }, { "smiles": "CCN(CC)CCCNCC1=CC(=C2C=CC=NC2=C1O)Cl.Cl.Cl", "cid": 20847, "name": "Compound_20847", "mw": 394.77 }, { "smiles": "CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]", "cid": 20848, "name": "Compound_20848", "mw": 345.38 }, { "smiles": "C1CCC(=O)NC(=O)C1", "cid": 20849, "name": "Compound_20849", "mw": 127.14 }, { "smiles": "CC(CCC=C(C)C)NCC=C", "cid": 20850, "name": "Compound_20850", "mw": 167.3 }, { "smiles": "CCCCCCCCP(CCCCCCCC)CCCCCCCC", "cid": 20851, "name": "Compound_20851", "mw": 370.65 }, { "smiles": "C[C@@H]1CC2C3CCC4=CC(=O)C=CC4([C@]3(C(CC2([C@]1(C(=O)CO)O)C)Cl)Cl)C", "cid": 20852, "name": "Compound_20852", "mw": 427.37 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2CCN", "cid": 20853, "name": "Compound_20853", "mw": 171.24 }, { "smiles": "CC1(OCC(=O)[C@@]2(O1)CCC3C2(CC([C@]4(C3CCC5=CC(=O)C=CC54C)Cl)Cl)C)C", "cid": 20854, "name": "Compound_20854", "mw": 453.41 }, { "smiles": "CCN(CC)C(=S)SCC", "cid": 20855, "name": "Compound_20855", "mw": 177.34 }, { "smiles": "CC(C)(C)C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC", "cid": 20856, "name": "Compound_20856", "mw": 284.4 }, { "smiles": "CCNC1=NC(=NC(=N1)Cl)OCC", "cid": 20857, "name": "Compound_20857", "mw": 202.64 }, { "smiles": "CCC(OCC)OCC", "cid": 20858, "name": "Compound_20858", "mw": 132.2 }, { "smiles": "CCC(OC)OC", "cid": 20859, "name": "Compound_20859", "mw": 104.15 }, { "smiles": "CC1CCCC2(C1)OCC(CO2)O", "cid": 20860, "name": "Compound_20860", "mw": 186.25 }, { "smiles": "CCC1=CC=C(C=C1)C=O", "cid": 20861, "name": "Compound_20861", "mw": 134.18 }, { "smiles": "CC(=C)C(Cl)(Cl)Cl", "cid": 20862, "name": "Compound_20862", "mw": 159.44 }, { "smiles": "CCC1=C(C(=CC=C1)CC)NC2=[NH+]CCN2.[Cl-]", "cid": 20863, "name": "Compound_20863", "mw": 253.78 }, { "smiles": "CCC1=C(C(=CC=C1)CC)NC2=NCCN2", "cid": 20864, "name": "Compound_20864", "mw": 217.32 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)Cl", "cid": 20865, "name": "Compound_20865", "mw": 267.74 }, { "smiles": "C1CN=C(N1)NC2=CC=CC3=CC=CC=C32", "cid": 20866, "name": "Compound_20866", "mw": 211.27 }, { "smiles": "C1=CC(=CC=C1CN=C(N)N=C(N)N)Cl", "cid": 20868, "name": "Compound_20868", "mw": 225.68 }, { "smiles": "CNC(=O)C1=CC=C(C=C1)N=C(N)[NH2+]C(=N)N.[Cl-]", "cid": 20869, "name": "Compound_20869", "mw": 270.72 }, { "smiles": "CNC(=O)C1=CC=C(C=C1)N=C(N)N=C(N)N", "cid": 20870, "name": "Compound_20870", "mw": 234.26 }, { "smiles": "CN(C)C(=O)C1=CC=C(C=C1)N=C(N)[NH2+]C(=N)N.[Cl-]", "cid": 20871, "name": "Compound_20871", "mw": 284.75 }, { "smiles": "CN(C)C(=O)C1=CC=C(C=C1)N=C(N)N=C(N)N", "cid": 20872, "name": "Compound_20872", "mw": 248.29 }, { "smiles": "CCNC(=O)C1=CC=C(C=C1)N=C(N)[NH2+]C(=N)N.[Cl-]", "cid": 20873, "name": "Compound_20873", "mw": 284.75 }, { "smiles": "CCNC(=O)C1=CC=C(C=C1)N=C(N)N=C(N)N", "cid": 20874, "name": "Compound_20874", "mw": 248.29 }, { "smiles": "CCN(CC)C(=O)C1=CC=C(C=C1)N=C(N)[NH2+]C(=N)N.[Cl-]", "cid": 20875, "name": "Compound_20875", "mw": 312.8 }, { "smiles": "CCN(CC)C(=O)C1=CC=C(C=C1)N=C(N)N=C(N)N", "cid": 20876, "name": "Compound_20876", "mw": 276.34 }, { "smiles": "CC1=CC(=C(C=C1)N=C(N)N=C(N)N)C", "cid": 20879, "name": "Compound_20879", "mw": 205.26 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])N=C(N)N=C(N)N", "cid": 20882, "name": "Compound_20882", "mw": 222.21 }, { "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3", "cid": 20883, "name": "Compound_20883", "mw": 329.83 }, { "smiles": "CCOC(=O)C(=O)Cl", "cid": 20884, "name": "Compound_20884", "mw": 136.53 }, { "smiles": "COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)O", "cid": 20885, "name": "Compound_20885", "mw": 272.26 }, { "smiles": "CCCCN1CCN(C1=O)CCCC", "cid": 20887, "name": "Compound_20887", "mw": 198.31 }, { "smiles": "CC(C)[NH2+]C(=NC(=N)N)N.[Cl-]", "cid": 20889, "name": "Compound_20889", "mw": 179.66 }, { "smiles": "CC(C)N=C(N)N=C(N)N", "cid": 20890, "name": "Compound_20890", "mw": 143.19 }, { "smiles": "CCC(C)N=C(N)N=C(N)N", "cid": 20892, "name": "Compound_20892", "mw": 157.22 }, { "smiles": "CC(C)(C)N=C(N)N=C(N)N", "cid": 20894, "name": "Compound_20894", "mw": 157.22 }, { "smiles": "CCCCCN=C(N)N=C(N)N", "cid": 20896, "name": "Compound_20896", "mw": 171.25 }, { "smiles": "C1CCC(CC1)N=C(N)N=C(N)N", "cid": 20898, "name": "Compound_20898", "mw": 183.26 }, { "smiles": "CN(C)C(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC", "cid": 20899, "name": "Compound_20899", "mw": 265.31 }, { "smiles": "CC(=O)C1=CNC2=C1C=C(C=C2)[N+](=O)[O-]", "cid": 20900, "name": "Compound_20900", "mw": 204.18 }, { "smiles": "C1CCN(C(C1)C2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4)CC5=CC=CC=C5", "cid": 20901, "name": "Compound_20901", "mw": 399.53 }, { "smiles": "C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C(=O)O", "cid": 20902, "name": "Compound_20902", "mw": 201.56 }, { "smiles": "C1CC(CC=C1)C(=O)O", "cid": 20903, "name": "Compound_20903", "mw": 126.15 }, { "smiles": "CCOP(=O)(CC)CC", "cid": 20904, "name": "Compound_20904", "mw": 150.16 }, { "smiles": "CC1CCCC(=O)N1", "cid": 20905, "name": "Compound_20905", "mw": 113.16 }, { "smiles": "C1=CC(=CC(=C1)NC(=O)C2=C(C(=CC(=C2)Br)Br)O)C(F)(F)F", "cid": 20906, "name": "Compound_20906", "mw": 439.02 }, { "smiles": "C1=CC(=CC(=C1)O)C(C[NH3+])O.[Cl-]", "cid": 20907, "name": "Compound_20907", "mw": 189.64 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2CO", "cid": 20908, "name": "Compound_20908", "mw": 158.2 }, { "smiles": "C(CC1=NC(=NC(=N1)N)N)C#N", "cid": 20909, "name": "Compound_20909", "mw": 164.17 }, { "smiles": "CC=C(C)Br", "cid": 20910, "name": "Compound_20910", "mw": 135.0 }, { "smiles": "CC1=C2CC(OC2=C(C=C1)OC(=O)NC)(C)C", "cid": 20911, "name": "Compound_20911", "mw": 235.28 }, { "smiles": "CC(=C)CC#N", "cid": 20912, "name": "Compound_20912", "mw": 81.12 }, { "smiles": "CC=CC#N", "cid": 20913, "name": "Compound_20913", "mw": 67.09 }, { "smiles": "C1CN=C([NH2+]1)SCC[NH3+].[Br-].[Br-]", "cid": 20914, "name": "Compound_20914", "mw": 307.06 }, { "smiles": "C1CN=C(N1)SCCN", "cid": 20915, "name": "Compound_20915", "mw": 145.23 }, { "smiles": "C1CN=C([NH2+]1)SCCC[NH3+].[Br-].[Br-]", "cid": 20916, "name": "Compound_20916", "mw": 321.08 }, { "smiles": "C1CN=C(N1)SCCCN", "cid": 20917, "name": "Compound_20917", "mw": 159.26 }, { "smiles": "CC1=C(C=CC2=C1CCC3C2CCC4(C3CC[C@@H]4O)C)OC", "cid": 20918, "name": "Compound_20918", "mw": 300.44 }, { "smiles": "CC1=CC(=NC2=CC=CC=C12)C3=CC=CC=C3", "cid": 20919, "name": "Compound_20919", "mw": 219.29 }, { "smiles": "C1=CC=C(C=C1)COC2=C(C=C3C(=C2)C=CN3)OCC4=CC=CC=C4", "cid": 20920, "name": "Compound_20920", "mw": 329.4 }, { "smiles": "CNC(=O)OC1=CC=CC2=C1OC=C2", "cid": 20921, "name": "Compound_20921", "mw": 191.19 }, { "smiles": "CNC(=O)OC1=CC=CC2=C1OCC2", "cid": 20922, "name": "Compound_20922", "mw": 193.2 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N)C", "cid": 20923, "name": "Compound_20923", "mw": 207.23 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)C)C", "cid": 20924, "name": "Compound_20924", "mw": 235.28 }, { "smiles": "CC1(CC2=C(C=CC(=C2O1)OC(=O)NC)Cl)C", "cid": 20925, "name": "Compound_20925", "mw": 255.7 }, { "smiles": "CCOC(=O)C1=CC2=C(N1)C=CC(=C2)OC", "cid": 20926, "name": "Compound_20926", "mw": 219.24 }, { "smiles": "C1C=CC(C=C1)C2=CC=CC=C2", "cid": 20927, "name": "Compound_20927", "mw": 156.23 }, { "smiles": "CCCC(C=C)O", "cid": 20928, "name": "Compound_20928", "mw": 100.16 }, { "smiles": "CC(C)C(C=C)O", "cid": 20929, "name": "Compound_20929", "mw": 100.16 }, { "smiles": "CCC(C=CC)O", "cid": 20930, "name": "Compound_20930", "mw": 100.16 }, { "smiles": "COCCCCCO", "cid": 20931, "name": "Compound_20931", "mw": 118.18 }, { "smiles": "CC(C1=CC=CC=C1)OCCO", "cid": 20932, "name": "Compound_20932", "mw": 166.22 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]", "cid": 20933, "name": "Compound_20933", "mw": 422.37 }, { "smiles": "CC(=O)NC1=CC=CC=C1[NH3+].[Cl-]", "cid": 20934, "name": "Compound_20934", "mw": 186.64 }, { "smiles": "C1CCN(CC1)O", "cid": 20935, "name": "Compound_20935", "mw": 101.15 }, { "smiles": "CC1CCC(CC1S)C(C)CS", "cid": 20936, "name": "Compound_20936", "mw": 204.4 }, { "smiles": "CC[NH+](CC)CCN1C=C(C2=CC=CC=C21)C3CCC[NH+]3C.[Cl-].[Cl-]", "cid": 20937, "name": "Compound_20937", "mw": 372.38 }, { "smiles": "CCN(CC)CCN1C=C(C2=CC=CC=C21)C3CCCN3C", "cid": 20938, "name": "Compound_20938", "mw": 299.46 }, { "smiles": "C(=[N+]=[N-])C1=NC(=NC(=N1)Cl)Cl", "cid": 20939, "name": "Compound_20939", "mw": 189.99 }, { "smiles": "COC1=NC(=NC(=N1)C=[N+]=[N-])OC", "cid": 20940, "name": "Compound_20940", "mw": 181.16 }, { "smiles": "CCCCC1=NC(=NC(=N1)CCCC)CCCC", "cid": 20941, "name": "Compound_20941", "mw": 249.4 }, { "smiles": "CC1=C(C2=C(C=C1)C(=O)N3C=C(CC3C(N2)O)C=CC(=O)N)O", "cid": 20942, "name": "Compound_20942", "mw": 315.33 }, { "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)CSC3=CC=CC=C3)C(=O)O)C", "cid": 20943, "name": "Compound_20943", "mw": 366.46 }, { "smiles": "CC1=CC(=CC(=[N+]1[O-])C)[N+](=O)[O-]", "cid": 20945, "name": "Compound_20945", "mw": 168.15 }, { "smiles": "CCCCC(C)C=C", "cid": 20946, "name": "Compound_20946", "mw": 112.22 }, { "smiles": "C[NH+](C)CCCN1CC2=CC=CC=C2NC3=CC=CC=C31.[Cl-]", "cid": 20947, "name": "Compound_20947", "mw": 317.86 }, { "smiles": "CN(C)CCCN1CC2=CC=CC=C2NC3=CC=CC=C31", "cid": 20948, "name": "Compound_20948", "mw": 281.4 }, { "smiles": "CC(C)OC1=CC=CC=C1O", "cid": 20949, "name": "Compound_20949", "mw": 152.19 }, { "smiles": "CCC=C(CC)[N+](=O)[O-]", "cid": 20950, "name": "Compound_20950", "mw": 129.16 }, { "smiles": "CC=C(C)[N+](=O)[O-]", "cid": 20951, "name": "Compound_20951", "mw": 101.1 }, { "smiles": "CCCCC=C(CCC)[N+](=O)[O-]", "cid": 20952, "name": "Compound_20952", "mw": 171.24 }, { "smiles": "CCCCCCC=C(C)[N+](=O)[O-]", "cid": 20953, "name": "Compound_20953", "mw": 171.24 }, { "smiles": "CCC(C)CCC(C)CC(=O)O", "cid": 20954, "name": "Compound_20954", "mw": 172.27 }, { "smiles": "C1=CN=CC=C1C(=O)C=CNN", "cid": 20955, "name": "Compound_20955", "mw": 163.18 }, { "smiles": "C1=CC=C(C=C1)C=CC=NNC(=O)C2=CC=NC=C2", "cid": 20956, "name": "Compound_20956", "mw": 251.29 }, { "smiles": "C1=CC=C(C=C1)C(=NNC(=O)C2=CC=NC=C2)C3=CC=CC=C3", "cid": 20957, "name": "Compound_20957", "mw": 301.35 }, { "smiles": "CCCC1=CC=C(C=C1)CCC", "cid": 20958, "name": "Compound_20958", "mw": 162.28 }, { "smiles": "CCCCCC1CCCC1=O", "cid": 20959, "name": "Compound_20959", "mw": 154.25 }, { "smiles": "CC1=CCC(CC1)(C(C)C)OC(=O)C", "cid": 20960, "name": "Compound_20960", "mw": 196.29 }, { "smiles": "CC(CC1=CNC2=C1C=C(C=C2)OC)NC", "cid": 20961, "name": "Compound_20961", "mw": 218.3 }, { "smiles": "C1CCC(CC1)N(CC#N)CC#N", "cid": 20962, "name": "Compound_20962", "mw": 177.25 }, { "smiles": "C=CC(=O)OCCBr", "cid": 20963, "name": "Compound_20963", "mw": 179.01 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl)[N+](=O)[O-]", "cid": 20964, "name": "Compound_20964", "mw": 276.89 }, { "smiles": "CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)Br)Cl", "cid": 20965, "name": "Compound_20965", "mw": 394.05 }, { "smiles": "C[C@@H]1CC2=C(C(=C(C=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)C(=O)O1", "cid": 20966, "name": "Compound_20966", "mw": 369.37 }, { "smiles": "CCCCCCCCCC=CC=O", "cid": 20967, "name": "Compound_20967", "mw": 182.31 }, { "smiles": "C[N+](C)(C)CCOP(=O)([O-])[O-].[Cl-].[Ca+2]", "cid": 20968, "name": "Compound_20968", "mw": 257.67 }, { "smiles": "C[C@@H]1CC2C3C[C@@H](C4=CC(=O)C=CC4([C@]3(C(CC2(C1C(=O)CO)C)O)Cl)C)F", "cid": 20969, "name": "Compound_20969", "mw": 410.91 }, { "smiles": "C1CSCS1", "cid": 20970, "name": "Compound_20970", "mw": 106.22 }, { "smiles": "CCC1CCC2=CC=CC=C12", "cid": 20971, "name": "Compound_20971", "mw": 146.23 }, { "smiles": "CCCCNCCCCCCNCCCC", "cid": 20972, "name": "Compound_20972", "mw": 228.42 }, { "smiles": "CSCCOC(=O)C=C", "cid": 20973, "name": "Compound_20973", "mw": 146.21 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CO", "cid": 20974, "name": "Compound_20974", "mw": 198.13 }, { "smiles": "C1CN(CC2=CC=CC=C21)N", "cid": 20975, "name": "Compound_20975", "mw": 148.21 }, { "smiles": "CCCCCC[NH2+]C(=NC(=N)N)N.[Cl-]", "cid": 20976, "name": "Compound_20976", "mw": 221.74 }, { "smiles": "CCCCCCN=C(N)N=C(N)N", "cid": 20977, "name": "Compound_20977", "mw": 185.28 }, { "smiles": "CCCCNC(=O)C1=CC=C(C=C1)N=C(N)[NH2+]C(=N)N.[Cl-]", "cid": 20978, "name": "Compound_20978", "mw": 312.8 }, { "smiles": "CCCCNC(=O)C1=CC=C(C=C1)N=C(N)N=C(N)N", "cid": 20979, "name": "Compound_20979", "mw": 276.34 }, { "smiles": "CCCCN(CCCC)C(=O)C1=CC=C(C=C1)N=C(N)[NH2+]C(=N)N.[Cl-]", "cid": 20980, "name": "Compound_20980", "mw": 368.91 }, { "smiles": "CCCCN(CCCC)C(=O)C1=CC=C(C=C1)N=C(N)N=C(N)N", "cid": 20981, "name": "Compound_20981", "mw": 332.45 }, { "smiles": "COC1=CC=C(C=C1)N=C(N)N=C(N)N", "cid": 20983, "name": "Compound_20983", "mw": 207.24 }, { "smiles": "CC(C)(CC(=O)O)CC(=O)O", "cid": 20984, "name": "Compound_20984", "mw": 160.17 }, { "smiles": "C=COC(=O)C1CCCCC1", "cid": 20985, "name": "Compound_20985", "mw": 154.21 }, { "smiles": "C1CC2CC=CC(C1)C2=O", "cid": 20986, "name": "Compound_20986", "mw": 136.19 }, { "smiles": "CN(C=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2", "cid": 20987, "name": "Compound_20987", "mw": 239.28 }, { "smiles": "CCCCNC1=CC(=C(C=C1)C(=O)OC2CCN(CC2)C)Cl", "cid": 20989, "name": "Compound_20989", "mw": 324.85 }, { "smiles": "CC(C)(C)OC(=O)NC1=CC=CC(=C1)NC(=O)N(C)C", "cid": 20990, "name": "Compound_20990", "mw": 279.34 }, { "smiles": "CN1CCN(CC1)C2CC3=CC=CC=C3CC4=CC=CC=C24", "cid": 20991, "name": "Compound_20991", "mw": 292.43 }, { "smiles": "C1=CC(=O)N(C1=O)CCCCCCN2C(=O)C=CC2=O", "cid": 20992, "name": "Compound_20992", "mw": 276.29 }, { "smiles": "CCCCCCCCCCCCCCCCCl", "cid": 20993, "name": "Compound_20993", "mw": 260.89 }, { "smiles": "C(=O)(N)N.OP(=O)(O)O", "cid": 20994, "name": "Compound_20994", "mw": 158.05 }, { "smiles": "CCCCCC1=CC=CS1", "cid": 20995, "name": "Compound_20995", "mw": 154.28 }, { "smiles": "CCCCCCCCCCCCCCCCl", "cid": 20996, "name": "Compound_20996", "mw": 246.87 }, { "smiles": "CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=C3C[C@H](OC(=O)C3=C2O)C)Cl", "cid": 20997, "name": "Compound_20997", "mw": 431.87 }, { "smiles": "CC(C)NC(=O)OCC1=CC=NC=C1", "cid": 20999, "name": "Compound_20999", "mw": 194.23 }, { "smiles": "CC1=CC=C(C=C1)NC(=O)OCC2=CC=NC=C2", "cid": 21000, "name": "Compound_21000", "mw": 242.28 }, { "smiles": "C1=CC(=CC=C1NC(=O)OCC2=CC=NC=C2)F", "cid": 21001, "name": "Compound_21001", "mw": 246.24 }, { "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])S", "cid": 21002, "name": "Compound_21002", "mw": 155.18 }, { "smiles": "C1CCC(C1)C2CCCC2=O", "cid": 21003, "name": "Compound_21003", "mw": 152.24 }, { "smiles": "COC(Cl)Cl", "cid": 21004, "name": "Compound_21004", "mw": 114.96 }, { "smiles": "CC1=CC(=CC=C1)SC", "cid": 21005, "name": "Compound_21005", "mw": 138.23 }, { "smiles": "CCCCCCCCOC(=O)CCCCC", "cid": 21006, "name": "Compound_21006", "mw": 228.38 }, { "smiles": "CCOP(=S)(OCC)OCCS(=O)(=O)CC", "cid": 21007, "name": "Compound_21007", "mw": 290.34 }, { "smiles": "CC1=C(C=C(C=C1)N=C=S)N=C=S", "cid": 21008, "name": "Compound_21008", "mw": 206.29 }, { "smiles": "COC(=O)C1=CC=CC=C1S", "cid": 21009, "name": "Compound_21009", "mw": 168.22 }, { "smiles": "CN1C=NC(=C1Cl)[N+](=O)[O-]", "cid": 21010, "name": "Compound_21010", "mw": 161.55 }, { "smiles": "CN1C=NC(=C1[N+](=O)[O-])Cl", "cid": 21011, "name": "Compound_21011", "mw": 161.55 }, { "smiles": "CN(C)C1=CC=C(C=C1)C2=C(CCC3=C2C=CC(=C3)OC)C4=CC=CC=C4", "cid": 21012, "name": "Compound_21012", "mw": 355.48 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O", "cid": 21013, "name": "Compound_21013", "mw": 231.89 }, { "smiles": "CCCC=CCC=CCC=CCCCCCCC(=O)O", "cid": 21015, "name": "Compound_21015", "mw": 278.44 }, { "smiles": "CCSNC(=O)CC(C(=O)O)N", "cid": 21016, "name": "Compound_21016", "mw": 192.24 }, { "smiles": "CCC1=CC(=CC(=C1O)CC)C#N", "cid": 21017, "name": "Compound_21017", "mw": 175.23 }, { "smiles": "CC(C)(C)C1=C(C(=CC(=C1)C#N)Br)O", "cid": 21018, "name": "Compound_21018", "mw": 254.13 }, { "smiles": "CCC(C)C(C)(C)O", "cid": 21019, "name": "Compound_21019", "mw": 116.2 }, { "smiles": "CC1(OCC(O1)C2CCCC[NH2+]2)C3=CC=CC=C3.[Cl-]", "cid": 21020, "name": "Compound_21020", "mw": 283.8 }, { "smiles": "CC1(OCC(O1)C2CCCCN2)C3=CC=CC=C3", "cid": 21021, "name": "Compound_21021", "mw": 247.34 }, { "smiles": "CCC1=C(C[C@H]2C3=CC(=C(C=C3CCN2C1)OC)OC)C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC", "cid": 21022, "name": "Compound_21022", "mw": 478.63 }, { "smiles": "CNCC(C(C(C(CO)O)O)O)O.C1=C(C(=C(C(=C1I)NC(=O)COCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I", "cid": 21023, "name": "Compound_21023", "mw": 1322.92 }, { "smiles": "CC(=C)C=CC(=C)C", "cid": 21024, "name": "Compound_21024", "mw": 108.18 }, { "smiles": "CC(C)C1=CC(=CC(=C1O)C(C)C)CN(C)C", "cid": 21025, "name": "Compound_21025", "mw": 235.37 }, { "smiles": "CC1=C(C(=CC=C1)O)[N+](=O)[O-]", "cid": 21026, "name": "Compound_21026", "mw": 153.14 }, { "smiles": "COC1=C(C=C(C=C1)[N+](=O)[O-])Cl", "cid": 21027, "name": "Compound_21027", "mw": 187.58 }, { "smiles": "CC(C)(C)C(=O)OC1=CC=CC=C1", "cid": 21028, "name": "Compound_21028", "mw": 178.23 }, { "smiles": "CC1=C(C=C(C=C1)C2=CC(=C(C=C2)C)C)C", "cid": 21029, "name": "Compound_21029", "mw": 210.32 }, { "smiles": "CCC1=CC(=CC=C1)C(C)C", "cid": 21030, "name": "Compound_21030", "mw": 148.25 }, { "smiles": "CN1C2=C(N=C1Cl)N(C(=O)N(C2=O)C)C", "cid": 21031, "name": "Compound_21031", "mw": 228.64 }, { "smiles": "CCCC1=CC=C(C=C1)SC2=[N+](C3=CC=CC=C3N2)CC[NH+](CC)CC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 21033, "name": "Compound_21033", "mw": 825.77 }, { "smiles": "C1=CC2=C(C(=C1)O)C(=CC(=O)C2=O)O", "cid": 21035, "name": "Compound_21035", "mw": 190.15 }, { "smiles": "CC(C)(C)P(=O)(C1=CC=CC=C1)Cl", "cid": 21036, "name": "Compound_21036", "mw": 216.65 }, { "smiles": "CC1=C(C(C1)C(=O)O)C(=O)O", "cid": 21037, "name": "Compound_21037", "mw": 156.14 }, { "smiles": "CN(C)CCOC1CC2=CC=CC=C2OC3=CC=CC=C13", "cid": 21039, "name": "Compound_21039", "mw": 283.37 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)Cl.O", "cid": 21040, "name": "Compound_21040", "mw": 246.7 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)Cl", "cid": 21041, "name": "Compound_21041", "mw": 228.68 }, { "smiles": "CC1=CC2=C(C=C1)N(CC3CCCCN3C2)N=O", "cid": 21042, "name": "Compound_21042", "mw": 245.33 }, { "smiles": "CCC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(CC)CC", "cid": 21043, "name": "Compound_21043", "mw": 281.4 }, { "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2N=C1SC3=CC=C(C=C3)OCC.[Cl-]", "cid": 21044, "name": "Compound_21044", "mw": 406.0 }, { "smiles": "CCN(CC)CCN1C2=CC=CC=C2N=C1SC3=CC=C(C=C3)OCC", "cid": 21045, "name": "Compound_21045", "mw": 369.53 }, { "smiles": "CC[NH+](CC)CC[N+]1=C(NC2=CC=CC=C21)SC3=CC=C(C=C3)[NH+](CC)CC.[Cl-].[Cl-].[Cl-]", "cid": 21046, "name": "Compound_21046", "mw": 505.99 }, { "smiles": "CC[NH2+]C1=CC=C(C=C1)SC2=[N+](C3=CC=CC=C3N2)CC[NH+](CC)CC.[Cl-].[Cl-].[Cl-]", "cid": 21048, "name": "Compound_21048", "mw": 477.93 }, { "smiles": "C1=CC=C(C=C1)C=NNC(=O)NN=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 21051, "name": "Compound_21051", "mw": 301.26 }, { "smiles": "CC1=C(C=CC(=C1)C(=O)C2=CC=CC=C2)N", "cid": 21052, "name": "Compound_21052", "mw": 211.26 }, { "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)N", "cid": 21053, "name": "Compound_21053", "mw": 204.18 }, { "smiles": "CSCC1CN(C(=O)O1)N=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 21054, "name": "Compound_21054", "mw": 285.28 }, { "smiles": "CC[N+](C)(CC)CCSP(=O)(SC)SC.[Br-]", "cid": 21055, "name": "Compound_21055", "mw": 368.37 }, { "smiles": "CCCCC(C=C)O", "cid": 21057, "name": "Compound_21057", "mw": 114.19 }, { "smiles": "CC(C)COC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 21058, "name": "Compound_21058", "mw": 311.59 }, { "smiles": "CCC1=C(C(=O)C=CO1)O", "cid": 21059, "name": "Compound_21059", "mw": 140.14 }, { "smiles": "CN(C)C1=CC=C(C=C1)S", "cid": 21061, "name": "Compound_21061", "mw": 153.25 }, { "smiles": "CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)NC4=CC=CC=C4", "cid": 21062, "name": "Compound_21062", "mw": 313.36 }, { "smiles": "CC[C@H]1C[C@H](C1(C)C)C(=O)C", "cid": 21063, "name": "Compound_21063", "mw": 154.25 }, { "smiles": "CC(=CCC=C(C)C=C)CCC=C(C)C=O", "cid": 21064, "name": "Compound_21064", "mw": 218.34 }, { "smiles": "CCOC(=O)C1(CC[N+](CC1)(C)[O-])C2=CC=CC=C2", "cid": 21067, "name": "Compound_21067", "mw": 263.34 }, { "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)CBr)C=O)O", "cid": 21068, "name": "Compound_21068", "mw": 525.44 }, { "smiles": "CN1CC[NH+](CC1)C2=NC3=CC=CC=C3SC4=C2C=C(C=C4)Cl.[Cl-]", "cid": 21069, "name": "Compound_21069", "mw": 380.34 }, { "smiles": "CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C", "cid": 21070, "name": "Compound_21070", "mw": 384.56 }, { "smiles": "CC1=CC=C(C=C1)CC2=CC=C(C=C2)C", "cid": 21071, "name": "Compound_21071", "mw": 196.29 }, { "smiles": "CC1=CC(=C(C=C1C)CC2=C(C=C(C(=C2)C)C)C)C", "cid": 21072, "name": "Compound_21072", "mw": 252.4 }, { "smiles": "CN(CC1=C(C=C(C=C1)Cl)Cl)S(=O)(=O)N", "cid": 21073, "name": "Compound_21073", "mw": 269.15 }, { "smiles": "CC[As](=O)(CC)O", "cid": 21074, "name": "Compound_21074", "mw": 166.05 }, { "smiles": "CC(=O)C12C(CC3C1(CCC4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C", "cid": 21075, "name": "Compound_21075", "mw": 386.53 }, { "smiles": "C1=CC(=O)OC1O", "cid": 21076, "name": "Compound_21076", "mw": 100.07 }, { "smiles": "C1=CC=C(C=C1)C=NNC(=O)CC#N", "cid": 21077, "name": "Compound_21077", "mw": 187.2 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C=O", "cid": 21078, "name": "Compound_21078", "mw": 210.23 }, { "smiles": "C1CCC(CC1)NC(=NC2CCCCC2)N3CCOCC3", "cid": 21079, "name": "Compound_21079", "mw": 293.46 }, { "smiles": "C1CCC(CC1)N(C2CCCCC2)SC3=NC4=CC=CC=C4S3", "cid": 21080, "name": "Compound_21080", "mw": 346.56 }, { "smiles": "CCCC[Sn]CCCC.C(CSCCC(=O)O)C(=O)O", "cid": 21081, "name": "Compound_21081", "mw": 411.15 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2O)O", "cid": 21082, "name": "Compound_21082", "mw": 210.23 }, { "smiles": "C=C1CCC(=C)CC1", "cid": 21083, "name": "Compound_21083", "mw": 108.18 }, { "smiles": "COC1=CC=C(C=C1)NC(=O)OCC2=CC=NC=C2", "cid": 21084, "name": "Compound_21084", "mw": 258.28 }, { "smiles": "CC(C)CCCC(C)C=C", "cid": 21085, "name": "Compound_21085", "mw": 140.27 }, { "smiles": "C[NH+](C)CCON=C1C2=CC=CC=C2CCC3=CC=CC=C31.[Cl-]", "cid": 21086, "name": "Compound_21086", "mw": 330.86 }, { "smiles": "CN(C)CCON=C1C2=CC=CC=C2CCC3=CC=CC=C31", "cid": 21087, "name": "Compound_21087", "mw": 294.4 }, { "smiles": "C(CN)CN(CCO)CCO", "cid": 21088, "name": "Compound_21088", "mw": 162.23 }, { "smiles": "C1=CN(C(=O)N=C1NO)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O", "cid": 21089, "name": "Compound_21089", "mw": 339.2 }, { "smiles": "C(C(C(C(C(C=O)O)O)O)O)Cl", "cid": 21090, "name": "Compound_21090", "mw": 198.6 }, { "smiles": "CN(C)CCN1CCC(CC1)CC2=CC=CC=C2", "cid": 21091, "name": "Compound_21091", "mw": 246.4 }, { "smiles": "CCN(CC)CC1=CC=CC=C1O", "cid": 21092, "name": "Compound_21092", "mw": 179.26 }, { "smiles": "CC12CCC3C(C1CC[C@@H]2O)CCC4=C3CCC(C4)O", "cid": 21093, "name": "Compound_21093", "mw": 276.42 }, { "smiles": "C1=CC=C2C(=C1)C(C(=O)N2)CC[NH3+].[Cl-]", "cid": 21094, "name": "Compound_21094", "mw": 212.68 }, { "smiles": "C1=CC=C2C(=C1)C(C(=O)N2)CCN", "cid": 21095, "name": "Compound_21095", "mw": 176.22 }, { "smiles": "C1CC(CC=C1)C2=CC=CC=C2", "cid": 21096, "name": "Compound_21096", "mw": 158.24 }, { "smiles": "C1CCC(CC1)[NH3+].[Cl-]", "cid": 21097, "name": "Compound_21097", "mw": 135.64 }, { "smiles": "CNCC(C1=CC(=C(C=C1)O)OC)O", "cid": 21100, "name": "Compound_21100", "mw": 197.23 }, { "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)CC(=O)O)F", "cid": 21101, "name": "Compound_21101", "mw": 230.24 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2OC(=O)C", "cid": 21102, "name": "Compound_21102", "mw": 313.31 }, { "smiles": "CC1=NNC(=O)C2=CC=CC=C12", "cid": 21103, "name": "Compound_21103", "mw": 160.18 }, { "smiles": "C1CCC[NH+](CC1)CC2CCCCC2.[Cl-]", "cid": 21104, "name": "Compound_21104", "mw": 231.81 }, { "smiles": "C1CCCN(CC1)CC2CCCCC2", "cid": 21105, "name": "Compound_21105", "mw": 195.35 }, { "smiles": "CC(C1=CC=C(C=C1)C2=CC=CC=C2F)C(=O)O", "cid": 21106, "name": "Compound_21106", "mw": 244.26 }, { "smiles": "C1=CC2=C(C=C1Cl)C(=O)C=C(O2)C(=O)O", "cid": 21107, "name": "Compound_21107", "mw": 224.6 }, { "smiles": "CC(=O)CCCCCC=C", "cid": 21108, "name": "Compound_21108", "mw": 140.23 }, { "smiles": "COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC", "cid": 21109, "name": "Compound_21109", "mw": 266.34 }, { "smiles": "CCN(CC)CCOC1=CC=CC=C1C(=O)OC", "cid": 21110, "name": "Compound_21110", "mw": 251.33 }, { "smiles": "CCN(CC)CCOC1=C(C=C(C=C1)Cl)C(=O)OC", "cid": 21111, "name": "Compound_21111", "mw": 285.77 }, { "smiles": "CCN(CC)CCOC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)OC", "cid": 21112, "name": "Compound_21112", "mw": 341.32 }, { "smiles": "CCN(CC)CCOC1=C(C=CC=C1C(=O)OC)C2=CC=CC=C2", "cid": 21113, "name": "Compound_21113", "mw": 327.42 }, { "smiles": "CC1(O[C@@H]2CC3C4CCC5=CC6=C(CC5(C4CCC3([C@@]2(O1)C(=O)CO)C)C)C=NN6C7=CC=C(C=C7)F)C", "cid": 21114, "name": "Compound_21114", "mw": 520.65 }, { "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COP(=O)([O-])[O-])O.[Na+].[Na+]", "cid": 21115, "name": "Compound_21115", "mw": 498.42 }, { "smiles": "CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCN5CCCC5)C)C", "cid": 21117, "name": "Compound_21117", "mw": 441.66 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C2=NC=NN2", "cid": 21119, "name": "Compound_21119", "mw": 180.12 }, { "smiles": "CCN1C(=O)C2=CC=CC=C2C1=O", "cid": 21120, "name": "Compound_21120", "mw": 175.19 }, { "smiles": "CC(C)CCCC=C", "cid": 21122, "name": "Compound_21122", "mw": 112.22 }, { "smiles": "CCOC(=O)NCO", "cid": 21123, "name": "Compound_21123", "mw": 119.12 }, { "smiles": "C1=CC=C(C(=C1)C(C2=NC3=CC=CC=C3N2)O)Cl", "cid": 21124, "name": "Compound_21124", "mw": 258.71 }, { "smiles": "C1=CC=C2C(=C1)NC(=N2)C(C3=CC=C(C=C3)Cl)O", "cid": 21125, "name": "Compound_21125", "mw": 258.71 }, { "smiles": "C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O", "cid": 21126, "name": "Compound_21126", "mw": 223.1 }, { "smiles": "COC1=CC(=CC(=C1O)OC)C=NO", "cid": 21127, "name": "Compound_21127", "mw": 197.19 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)NC(=O)OCC2=CC=NC=C2", "cid": 21128, "name": "Compound_21128", "mw": 318.33 }, { "smiles": "COC1=CC=C(C=C1)C2=C(NC3=CC=CC=C32)C4=CC=C(C=C4)OC", "cid": 21129, "name": "Compound_21129", "mw": 329.4 }, { "smiles": "C1=NC(C(=N1)C(=O)N)N=NN(CCCl)CCCl", "cid": 21130, "name": "Compound_21130", "mw": 279.13 }, { "smiles": "C1CN(C(=O)N1CCO)N=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 21131, "name": "Compound_21131", "mw": 268.23 }, { "smiles": "C1CN(C(=O)N1CCCl)N=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 21132, "name": "Compound_21132", "mw": 286.68 }, { "smiles": "CC(C)C[NH3+].[Cl-]", "cid": 21133, "name": "Compound_21133", "mw": 109.6 }, { "smiles": "C1=C(C=C(C=C1N)[N+](=O)[O-])N", "cid": 21134, "name": "Compound_21134", "mw": 153.14 }, { "smiles": "C1CCC(CC1)O[C@H]2C[C@@H]2N", "cid": 21135, "name": "Compound_21135", "mw": 155.24 }, { "smiles": "CC(C1=CC=CC2=CC=CC=C21)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC=CC5=CC=CC=C54.Cl.Cl", "cid": 21136, "name": "Compound_21136", "mw": 611.61 }, { "smiles": "CC(C1=CC=CC2=CC=CC=C21)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC=CC5=CC=CC=C54", "cid": 21137, "name": "Compound_21137", "mw": 538.69 }, { "smiles": "CC(C)NC[C@H](COC1=CC=CC2=CC=CC=C21)O", "cid": 21138, "name": "Compound_21138", "mw": 259.35 }, { "smiles": "C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=C(O3)[N+](=O)[O-])N(CCO)CCO", "cid": 21139, "name": "Compound_21139", "mw": 344.33 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)NN", "cid": 21140, "name": "Compound_21140", "mw": 203.2 }, { "smiles": "CN(C)NC(=O)C(=O)C1=CNC2=CC=CC=C21", "cid": 21141, "name": "Compound_21141", "mw": 231.26 }, { "smiles": "COC(=O)[C@H]([C@@H](C(=O)OC)O)O", "cid": 21142, "name": "Compound_21142", "mw": 178.14 }, { "smiles": "CC1=C(C=CC(=C1)O)N2C(=NC3=CC=CC=C3C2=O)C", "cid": 21143, "name": "Compound_21143", "mw": 266.3 }, { "smiles": "CC(C[N+](C)(C)C)C1=CC(=CC=C1)C(C)C[N+](C)(C)C.[Br-].[Br-]", "cid": 21144, "name": "Compound_21144", "mw": 438.29 }, { "smiles": "CC(C[N+](C)(C)CC1=CC=CC=C1)C2=CC(=CC=C2)C(C)C[N+](C)(C)CC3=CC=CC=C3.[Cl-].[Cl-]", "cid": 21146, "name": "Compound_21146", "mw": 501.59 }, { "smiles": "CC(=O)[C@@]12[C@@H](CC3C1(CC([C@]4(C3CCC5=CC(=O)C=CC54C)Cl)Cl)C)OC(O2)(C)C", "cid": 21148, "name": "Compound_21148", "mw": 453.41 }, { "smiles": "CCC(CN)(C1=CC=CC=C1)N", "cid": 21149, "name": "Compound_21149", "mw": 164.25 }, { "smiles": "C1CCC(CC1)(CN)N", "cid": 21150, "name": "Compound_21150", "mw": 128.22 }, { "smiles": "C1CCCC(CC1)(CN)N", "cid": 21151, "name": "Compound_21151", "mw": 142.25 }, { "smiles": "C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]", "cid": 21152, "name": "Compound_21152", "mw": 257.08 }, { "smiles": "CCCCNC1=CC(=C(C=C1)C(=O)OC2CC[NH+](CC2)C)Cl.CS(=O)(=O)[O-]", "cid": 21153, "name": "Compound_21153", "mw": 420.96 }, { "smiles": "C[N+](=C1SCCS1)C.[Br-]", "cid": 21154, "name": "Compound_21154", "mw": 228.18 }, { "smiles": "COC1=CC=CC(=C1)CN", "cid": 21156, "name": "Compound_21156", "mw": 137.18 }, { "smiles": "CCCCS(=N)(=O)CCC(C(=O)O)N", "cid": 21157, "name": "Compound_21157", "mw": 222.31 }, { "smiles": "CC1C(O1)(C)C", "cid": 21158, "name": "Compound_21158", "mw": 86.13 }, { "smiles": "CC1(C(O1)(C)C)C", "cid": 21159, "name": "Compound_21159", "mw": 100.16 }, { "smiles": "C1CC2=CC=CC=C2C1[NH2+]CC34CCC(CC3)(CC4)C[NH2+]C5CCC6=CC=CC=C56.[Cl-].[Cl-]", "cid": 21160, "name": "Compound_21160", "mw": 473.53 }, { "smiles": "C1CC2=CC=CC=C2C1NCC34CCC(CC3)(CC4)CNC5CCC6=CC=CC=C56", "cid": 21161, "name": "Compound_21161", "mw": 400.61 }, { "smiles": "C1=C2C(=CC(=C1O)O)NC=C2CCN", "cid": 21163, "name": "Compound_21163", "mw": 192.22 }, { "smiles": "CC(C)[C@@H]1CCC2(CCCC(=O)C2(C1)C)C", "cid": 21164, "name": "Compound_21164", "mw": 222.37 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4S(=O)(=O)C)N", "cid": 21165, "name": "Compound_21165", "mw": 412.42 }, { "smiles": "CCN(CC)CCOC1=C(C=C(C=C1)Cl)C(=O)N", "cid": 21166, "name": "Compound_21166", "mw": 270.76 }, { "smiles": "CC1=CC2=CC=CC=C2C=C1[NH3+].[Cl-]", "cid": 21167, "name": "Compound_21167", "mw": 193.68 }, { "smiles": "CC1=CC2=CC=CC=C2C=C1N", "cid": 21168, "name": "Compound_21168", "mw": 157.22 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)OC(=O)C3=CC=CC=C32", "cid": 21169, "name": "Compound_21169", "mw": 253.26 }, { "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)C)C", "cid": 21170, "name": "Compound_21170", "mw": 177.25 }, { "smiles": "COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC", "cid": 21171, "name": "Compound_21171", "mw": 339.39 }, { "smiles": "C1=CC=C(C=C1)NC(=O)NC2=NC(=NC(=N2)Cl)Cl", "cid": 21172, "name": "Compound_21172", "mw": 284.11 }, { "smiles": "CN(C)C(=O)NC1=NC(=NC(=N1)Cl)Cl", "cid": 21173, "name": "Compound_21173", "mw": 236.06 }, { "smiles": "CC(C)NC(=O)NC1=NC(=NC(=N1)Cl)Cl", "cid": 21174, "name": "Compound_21174", "mw": 250.09 }, { "smiles": "CCN(CC)C(C#N)C1=CC=CC=C1", "cid": 21177, "name": "Compound_21177", "mw": 188.27 }, { "smiles": "CC(CC1=CNC2=C1C=C(C=C2)SC)N", "cid": 21178, "name": "Compound_21178", "mw": 220.34 }, { "smiles": "CC(C1=CNC2=C1C=C(C=C2)SCC3=CC=CC=C3)C(C)N", "cid": 21179, "name": "Compound_21179", "mw": 310.47 }, { "smiles": "CN(C)CCC1=CNC2=C1C=C(C=C2)SC", "cid": 21180, "name": "Compound_21180", "mw": 234.37 }, { "smiles": "CC(CC1=CNC2=C1C=C(C=C2)SC)NC", "cid": 21181, "name": "Compound_21181", "mw": 234.37 }, { "smiles": "CC(CC1=CNC2=C1C=C(C=C2)SC)N(C)C", "cid": 21182, "name": "Compound_21182", "mw": 248.39 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(C2=O)(C3(C(=O)C4=CC=CC=C4C3=O)O)O", "cid": 21183, "name": "Compound_21183", "mw": 322.27 }, { "smiles": "C1=CC=C(C=C1)COC(=O)NCCCC(=O)O", "cid": 21184, "name": "Compound_21184", "mw": 237.25 }, { "smiles": "C[C@@]1(CC2C3CCC4=C(C3CCC2([C@H]1O)C)C=CC(=C4)OC)O", "cid": 21185, "name": "Compound_21185", "mw": 316.44 }, { "smiles": "CC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C3=CC=CC=N3", "cid": 21186, "name": "Compound_21186", "mw": 264.28 }, { "smiles": "CC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C3=CN=CC=C3", "cid": 21187, "name": "Compound_21187", "mw": 264.28 }, { "smiles": "C[N+](C)(C)CCI.[I-]", "cid": 21188, "name": "Compound_21188", "mw": 340.97 }, { "smiles": "B(C1=CC=CC=C1CC(C(=O)O)NC(=O)C)(O)O", "cid": 21192, "name": "Compound_21192", "mw": 251.05 }, { "smiles": "CCN(CC)C(=N)[SeH]", "cid": 21193, "name": "Compound_21193", "mw": 179.12 }, { "smiles": "CC(CC1=CNC2=CC=CC=C21)[NH3+].CC(=O)[O-]", "cid": 21194, "name": "Compound_21194", "mw": 234.3 }, { "smiles": "CN(C)CCOC1CC2=CC=CC=C2SC3=C1C=CC=C3Cl", "cid": 21196, "name": "Compound_21196", "mw": 333.88 }, { "smiles": "CN(C)CCOC1CC2=CC=CC=C2SC3=C1C=CC(=C3)Cl", "cid": 21198, "name": "Compound_21198", "mw": 333.88 }, { "smiles": "CC1=C(COC1=O)C[C@H]([C@H](C)C2CCC3C2(CCC4C3C[C@@H]5[C@]6(C4(C(=O)C=C[C@@H]6O)C)O5)C)O", "cid": 21199, "name": "Compound_21199", "mw": 470.61 }, { "smiles": "CC1=NC(=NC(=N1)Cl)NCC2=CC=CC=C2", "cid": 21200, "name": "Compound_21200", "mw": 234.69 }, { "smiles": "C1=CC=C(C=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC3=CC=CC=C3)[N+](=O)[O-]", "cid": 21201, "name": "Compound_21201", "mw": 369.4 }, { "smiles": "C1CC(CCC1CC2CCC(CC2)N=C=O)N=C=O", "cid": 21202, "name": "Compound_21202", "mw": 262.35 }, { "smiles": "COC1=CC=CC=C1C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O", "cid": 21203, "name": "Compound_21203", "mw": 330.38 }, { "smiles": "CC(C)CCCCCCCCCCC(=O)OC", "cid": 21204, "name": "Compound_21204", "mw": 242.4 }, { "smiles": "CC(C)CCCCCCCCCCCCC(=O)OC", "cid": 21205, "name": "Compound_21205", "mw": 270.46 }, { "smiles": "CCC(C)CCCCCCCCCCC(=O)OC", "cid": 21206, "name": "Compound_21206", "mw": 256.43 }, { "smiles": "CCOP(=S)(N1C(=O)C2=CC=CC=C2C1=O)OCC", "cid": 21207, "name": "Compound_21207", "mw": 299.29 }, { "smiles": "C1=CC(=C(C=C1N)N)[N+](=O)[O-]", "cid": 21208, "name": "Compound_21208", "mw": 153.14 }, { "smiles": "C1=CC(=C(C=C1N)N)Cl", "cid": 21209, "name": "Compound_21209", "mw": 142.59 }, { "smiles": "CCCCOCC(C)O", "cid": 21210, "name": "Compound_21210", "mw": 132.2 }, { "smiles": "COC(=O)C1=C2C=CC=CC2=NC3=CC=CC=C31", "cid": 21211, "name": "Compound_21211", "mw": 237.26 }, { "smiles": "CC1=CC=C(O1)CN=C(N)N=C(N)N", "cid": 21213, "name": "Compound_21213", "mw": 195.23 }, { "smiles": "CCN1C=C(C2=CC=CC=C21)C(CNC)O", "cid": 21215, "name": "Compound_21215", "mw": 218.3 }, { "smiles": "CC(C)N1C=C(C2=CC=CC=C21)C(CN(C)C)O", "cid": 21216, "name": "Compound_21216", "mw": 246.35 }, { "smiles": "CCN1C=C(C2=CC=CC=C21)C(CN(C)C)O", "cid": 21217, "name": "Compound_21217", "mw": 232.33 }, { "smiles": "CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]", "cid": 21218, "name": "Compound_21218", "mw": 404.17 }, { "smiles": "C(C(C(=O)O)S(=O)(=O)O)C(=O)O", "cid": 21220, "name": "Compound_21220", "mw": 198.15 }, { "smiles": "COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC(=C(C=C42)OC)O)OC", "cid": 21222, "name": "Compound_21222", "mw": 337.33 }, { "smiles": "CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+]", "cid": 21223, "name": "Compound_21223", "mw": 792.87 }, { "smiles": "C1CN=C([NH2+]1)CC2=CC=CC3=CC=CC=C32.[N+](=O)([O-])[O-]", "cid": 21225, "name": "Compound_21225", "mw": 273.29 }, { "smiles": "C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.O", "cid": 21226, "name": "Compound_21226", "mw": 198.22 }, { "smiles": "CC1CC(OC1=O)C", "cid": 21227, "name": "Compound_21227", "mw": 114.14 }, { "smiles": "CCSC(C)C", "cid": 21228, "name": "Compound_21228", "mw": 104.22 }, { "smiles": "C1=COC(=C1)CN=C(N)N=C(N)N", "cid": 21230, "name": "Compound_21230", "mw": 181.2 }, { "smiles": "C1=CC=C(C=C1)SCC(CO)O", "cid": 21231, "name": "Compound_21231", "mw": 184.26 }, { "smiles": "C1=CC=C2C(=C1)C=C(O2)C(=O)CC#N", "cid": 21232, "name": "Compound_21232", "mw": 185.18 }, { "smiles": "CC1=CC2=C(C=C1N)N=C3C=C(C=CC3=C2)N(C)C", "cid": 21234, "name": "Compound_21234", "mw": 251.33 }, { "smiles": "CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@](C3CC2)(C)C(=O)O)C", "cid": 21235, "name": "Compound_21235", "mw": 300.44 }, { "smiles": "CCCC[C@@H](C(=O)O)N", "cid": 21236, "name": "Compound_21236", "mw": 131.17 }, { "smiles": "C1=CC=C(C=C1)C23C(NC(=O)N2)(NC(=O)N3)C4=CC=CC=C4", "cid": 21237, "name": "Compound_21237", "mw": 294.31 }, { "smiles": "CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.[Ba+2]", "cid": 21238, "name": "Compound_21238", "mw": 888.95 }, { "smiles": "CC1=CC(=C(C=C1Cl)S(=O)(=O)O)N=NC2=C(C=CC3=CC=CC=C32)O", "cid": 21239, "name": "Compound_21239", "mw": 376.82 }, { "smiles": "CC1=CC=C(C=C1)CC(C)C", "cid": 21240, "name": "Compound_21240", "mw": 148.25 }, { "smiles": "C=CCCBr", "cid": 21241, "name": "Compound_21241", "mw": 135.0 }, { "smiles": "C=CCN(CC=C)N", "cid": 21242, "name": "Compound_21242", "mw": 112.18 }, { "smiles": "CC(C(=C)C)Cl", "cid": 21243, "name": "Compound_21243", "mw": 104.58 }, { "smiles": "CC(C)C=CC(=O)C", "cid": 21244, "name": "Compound_21244", "mw": 112.17 }, { "smiles": "C1C2=C(C=CC(=C2)[NH3+])C3=C1C=C(C=C3)N.[Cl-]", "cid": 21245, "name": "Compound_21245", "mw": 232.71 }, { "smiles": "CC(C)(C)C1=CC(=CC(=C1N)C(C)(C)C)[N+](=O)[O-]", "cid": 21246, "name": "Compound_21246", "mw": 250.34 }, { "smiles": "C[N+](C)(C)CCNS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NCC[N+](C)(C)C.[I-].[I-]", "cid": 21248, "name": "Compound_21248", "mw": 738.5 }, { "smiles": "C1=CC(=CC=C1N(CCO)CCO)[As](=O)(O)O", "cid": 21250, "name": "Compound_21250", "mw": 305.16 }, { "smiles": "C1=CC(=CC=C1N(CCCl)CCCl)[As](=O)(O)O", "cid": 21251, "name": "Compound_21251", "mw": 342.05 }, { "smiles": "CN(CCCl)C1=CC=C(C=C1)[As](=O)(O)O", "cid": 21252, "name": "Compound_21252", "mw": 293.58 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)[As](=O)(O)O", "cid": 21253, "name": "Compound_21253", "mw": 273.16 }, { "smiles": "C1CS[As](S1)C2=CC=C(C=C2)N(CCCl)CCCl", "cid": 21254, "name": "Compound_21254", "mw": 384.23 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)[As]2SCCS2", "cid": 21255, "name": "Compound_21255", "mw": 315.34 }, { "smiles": "C1=CC(=CC=C1N(CCO)CCO)[As]=O", "cid": 21256, "name": "Compound_21256", "mw": 271.15 }, { "smiles": "COC1CCCCCCC1[Hg]Cl", "cid": 21257, "name": "Compound_21257", "mw": 377.28 }, { "smiles": "CC(=O)CCCOC(=O)C", "cid": 21258, "name": "Compound_21258", "mw": 144.17 }, { "smiles": "CC1=CC(=C(C=C1C(C)C)C(C)C)C", "cid": 21259, "name": "Compound_21259", "mw": 190.33 }, { "smiles": "C1CCC(=C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)CC1", "cid": 21260, "name": "Compound_21260", "mw": 280.37 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)SC[C@@H](C(=O)O)N", "cid": 21261, "name": "Compound_21261", "mw": 287.38 }, { "smiles": "CC(C)CCOC1=CC=C(C=C1)N", "cid": 21262, "name": "Compound_21262", "mw": 179.26 }, { "smiles": "CC=CCC(=O)O", "cid": 21263, "name": "Compound_21263", "mw": 100.12 }, { "smiles": "CCC(CC=C)C=O", "cid": 21264, "name": "Compound_21264", "mw": 112.17 }, { "smiles": "CC(=CCOC(=O)C1=CC=CC=C1)C", "cid": 21265, "name": "Compound_21265", "mw": 190.24 }, { "smiles": "COC1=CC2=C(C=C1)C(C(CC2)C3=CC=CC=C3)(C4=CC=CC=N4)O", "cid": 21266, "name": "Compound_21266", "mw": 331.42 }, { "smiles": "COC1=CC2=C(C=C1)C(C(CC2)C3=CC=CC=C3)(C4=CC=NC=C4)O", "cid": 21267, "name": "Compound_21267", "mw": 331.42 }, { "smiles": "C=CC(C1=CC2=C(C=C1)OCO2)O", "cid": 21268, "name": "Compound_21268", "mw": 178.19 }, { "smiles": "CC12CCC3C(C1CO[C@H]2O)CCC4=C3C=CC(=C4)OC", "cid": 21269, "name": "Compound_21269", "mw": 288.39 }, { "smiles": "CC12CCC3C(C1CCC2(C(=C(F)F)F)O)CCC4=C3C=CC(=C4)OC", "cid": 21270, "name": "Compound_21270", "mw": 366.42 }, { "smiles": "CC1CN1CCS(=O)(=O)CCN2CC2C", "cid": 21272, "name": "Compound_21272", "mw": 232.35 }, { "smiles": "C1=CC=C(C=C1)C2=C(C(=CC(=C2)Cl)C(=O)NC3=CC(=C(C=C3)Cl)Cl)O", "cid": 21273, "name": "Compound_21273", "mw": 392.67 }, { "smiles": "CC1=CN=C(N1)[N+](=O)[O-]", "cid": 21274, "name": "Compound_21274", "mw": 127.1 }, { "smiles": "C1=C(NC(=N1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 21275, "name": "Compound_21275", "mw": 158.07 }, { "smiles": "CN1C=C(N=C1[N+](=O)[O-])[N+](=O)[O-]", "cid": 21276, "name": "Compound_21276", "mw": 172.1 }, { "smiles": "C1=CC(=CC=C1C(Cl)(Cl)Cl)Cl", "cid": 21277, "name": "Compound_21277", "mw": 229.92 }, { "smiles": "C1=CC(=CC=C1CCC2=CC=C(C=C2)Cl)Cl", "cid": 21278, "name": "Compound_21278", "mw": 251.16 }, { "smiles": "CONC1=NC(=NC(=N1)Cl)NOC", "cid": 21279, "name": "Compound_21279", "mw": 205.61 }, { "smiles": "CC(=O)C(C#N)C1=CC=C(C=C1)Cl", "cid": 21280, "name": "Compound_21280", "mw": 193.63 }, { "smiles": "C1CCC2=C(CC1)NC3=CC=CC=C3C2=O", "cid": 21282, "name": "Compound_21282", "mw": 213.28 }, { "smiles": "C1COCC[NH+]1CCCNC(=O)C(OC2=CC=CC=C2)OC3=CC=CC=C3.[Cl-]", "cid": 21283, "name": "Compound_21283", "mw": 406.91 }, { "smiles": "C1COCCN1CCCNC(=O)C(OC2=CC=CC=C2)OC3=CC=CC=C3", "cid": 21284, "name": "Compound_21284", "mw": 370.45 }, { "smiles": "C[NH+](CC#C)CC1=CC=CC=C1Cl.[Cl-]", "cid": 21285, "name": "Compound_21285", "mw": 230.14 }, { "smiles": "CN(CC#C)CC1=CC=CC=C1Cl", "cid": 21286, "name": "Compound_21286", "mw": 193.68 }, { "smiles": "CC(=O)NC1=CC=NC=C1", "cid": 21288, "name": "Compound_21288", "mw": 136.15 }, { "smiles": "CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)N(C)C", "cid": 21289, "name": "Compound_21289", "mw": 305.34 }, { "smiles": "CC[PbH](CC)CC", "cid": 21291, "name": "Compound_21291", "mw": 295.39 }, { "smiles": "C[NH+](C)CCCOC1=C2CCCCCC2=[NH+]C3=CC=CC=C31.[Cl-].[Cl-]", "cid": 21294, "name": "Compound_21294", "mw": 371.35 }, { "smiles": "CN(C)CCCOC1=C2CCCCCC2=NC3=CC=CC=C31", "cid": 21295, "name": "Compound_21295", "mw": 298.43 }, { "smiles": "CC[NH+](CC)CCOC1=C2CCCCCC2=[NH+]C3=CC=CC=C31.[Cl-].[Cl-]", "cid": 21296, "name": "Compound_21296", "mw": 385.38 }, { "smiles": "CCN(CC)CCOC1=C2CCCCCC2=NC3=CC=CC=C31", "cid": 21297, "name": "Compound_21297", "mw": 312.46 }, { "smiles": "CC(C[NH+](C)C)OC1=C2CCCCCC2=[NH+]C3=CC=CC=C31.[Cl-].[Cl-]", "cid": 21298, "name": "Compound_21298", "mw": 371.35 }, { "smiles": "CC(CN(C)C)OC1=C2CCCCCC2=NC3=CC=CC=C31", "cid": 21299, "name": "Compound_21299", "mw": 298.43 }, { "smiles": "C[NH+](C)CCOC1=C2CCCCCC2=[NH+]C3=C1C=C(C=C3)Cl.[Cl-].[Cl-]", "cid": 21300, "name": "Compound_21300", "mw": 391.77 }, { "smiles": "CN(C)CCOC1=C2CCCCCC2=NC3=C1C=C(C=C3)Cl", "cid": 21301, "name": "Compound_21301", "mw": 318.85 }, { "smiles": "CC(C[NH+](C)C)OC1=C2CCCCCC2=[NH+]C3=C1C=CC(=C3)Cl.[Cl-].[Cl-]", "cid": 21302, "name": "Compound_21302", "mw": 405.8 }, { "smiles": "CC(CN(C)C)OC1=C2CCCCCC2=NC3=C1C=CC(=C3)Cl", "cid": 21303, "name": "Compound_21303", "mw": 332.87 }, { "smiles": "CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)O)N(C5=CC=CC(=C45)C(=O)OC)C", "cid": 21304, "name": "Compound_21304", "mw": 426.51 }, { "smiles": "CCOC(=O)C(=C(C1CC1)C2CC2)C#N", "cid": 21305, "name": "Compound_21305", "mw": 205.26 }, { "smiles": "CC(=O)C1=CC=CC=C1NC(=O)C", "cid": 21306, "name": "Compound_21306", "mw": 177.2 }, { "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "cid": 21307, "name": "Compound_21307", "mw": 235.31 }, { "smiles": "C1CC2CC1CC2CO", "cid": 21308, "name": "Compound_21308", "mw": 126.2 }, { "smiles": "C1CC[NH+](CC1)CCC2=CC(=NO2)C3=CC=C(C=C3)Cl.[Cl-]", "cid": 21309, "name": "Compound_21309", "mw": 327.25 }, { "smiles": "C1CCN(CC1)CCC2=CC(=NO2)C3=CC=C(C=C3)Cl", "cid": 21310, "name": "Compound_21310", "mw": 290.79 }, { "smiles": "CCNC1=NC(=NC(=N1)C)OCC", "cid": 21311, "name": "Compound_21311", "mw": 182.23 }, { "smiles": "CCCCOC1=NC(=NC(=N1)NCC)C", "cid": 21312, "name": "Compound_21312", "mw": 210.28 }, { "smiles": "CCC1=NC(=NC(=N1)OC)NCC", "cid": 21313, "name": "Compound_21313", "mw": 182.23 }, { "smiles": "CN(C)C1=NC(=NC(=N1)N=[N+]=[N-])Cl", "cid": 21316, "name": "Compound_21316", "mw": 199.61 }, { "smiles": "C1(=NC(=NC(=N1)Cl)N=[N+]=[N-])N", "cid": 21317, "name": "Compound_21317", "mw": 171.55 }, { "smiles": "COC1=NC(=NC(=N1)N=[N+]=[N-])N", "cid": 21318, "name": "Compound_21318", "mw": 167.13 }, { "smiles": "CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O", "cid": 21319, "name": "Compound_21319", "mw": 453.88 }, { "smiles": "CC12C[C@@H]([C@H]3C([C@@H]1CC[C@@]2(C(=O)CO)O)C=C(C4=CC(=O)C=CC34C)Cl)O", "cid": 21320, "name": "Compound_21320", "mw": 392.88 }, { "smiles": "C1=CC=C(C=C1)C(=O)NOCC(=O)[O-].[NH4+]", "cid": 21321, "name": "Compound_21321", "mw": 212.2 }, { "smiles": "C1=CC=C(C=C1)C(=O)NOCC(=O)O", "cid": 21322, "name": "Compound_21322", "mw": 195.17 }, { "smiles": "C1CC(C2=CC=CC=C2C1)NC3=[NH+]CCN3.[Cl-]", "cid": 21323, "name": "Compound_21323", "mw": 251.76 }, { "smiles": "C1CC(C2=CC=CC=C2C1)NC3=NCCN3", "cid": 21324, "name": "Compound_21324", "mw": 215.3 }, { "smiles": "CC(=O)NC1=CC=CC=C1CCNC(=O)C2=C(C3=CC=CC=C3C=C2)O", "cid": 21325, "name": "Compound_21325", "mw": 348.4 }, { "smiles": "CC1=C(SC=N1)CC(=O)O", "cid": 21326, "name": "Compound_21326", "mw": 157.19 }, { "smiles": "C1C(O1)COC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 21327, "name": "Compound_21327", "mw": 195.17 }, { "smiles": "C1CC2C(=O)OC(C1)O2", "cid": 21328, "name": "Compound_21328", "mw": 128.13 }, { "smiles": "CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)[O-].[Na+]", "cid": 21329, "name": "Compound_21329", "mw": 239.18 }, { "smiles": "CC1=C(S(=O)(=O)CCO1)C(=O)NC2=CC=CC=C2", "cid": 21330, "name": "Compound_21330", "mw": 267.31 }, { "smiles": "CC[N+]1=C(OC2=CC=CC=C21)C.[I-]", "cid": 21331, "name": "Compound_21331", "mw": 289.12 }, { "smiles": "C1CN=C(N1)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NCCN5.Cl.Cl", "cid": 21333, "name": "Compound_21333", "mw": 525.44 }, { "smiles": "C1CN=C(N1)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NCCN5", "cid": 21334, "name": "Compound_21334", "mw": 452.52 }, { "smiles": "COC1=C2C=[NH+]C=CC2=CC3=C1OCO3.[Cl-]", "cid": 21335, "name": "Compound_21335", "mw": 239.66 }, { "smiles": "COC1=C2C=NC=CC2=CC3=C1OCO3", "cid": 21336, "name": "Compound_21336", "mw": 203.2 }, { "smiles": "C[N+]1=CC2=C(C3=C(C=C2C=C1)OCO3)OC.[I-]", "cid": 21337, "name": "Compound_21337", "mw": 345.14 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2OC(=O)NCO", "cid": 21341, "name": "Compound_21341", "mw": 217.22 }, { "smiles": "CNC(=O)OC1=CC=C(C2=CC=CC=C21)O", "cid": 21342, "name": "Compound_21342", "mw": 217.22 }, { "smiles": "CC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N", "cid": 21343, "name": "Compound_21343", "mw": 197.15 }, { "smiles": "C1CNCCC1C(=O)C2=CNC3=CC=CC=C32", "cid": 21344, "name": "Compound_21344", "mw": 228.3 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CC3=CN=CC=C3", "cid": 21345, "name": "Compound_21345", "mw": 208.26 }, { "smiles": "C1CCNC(C1)CC2=CNC3=CC=CC=C32", "cid": 21346, "name": "Compound_21346", "mw": 214.31 }, { "smiles": "C1CC(CNC1)CC2=CNC3=CC=CC=C32", "cid": 21347, "name": "Compound_21347", "mw": 214.31 }, { "smiles": "CC(=O)C1=CC=C(O1)[N+](=O)[O-]", "cid": 21348, "name": "Compound_21348", "mw": 155.11 }, { "smiles": "CCC(C1=CC=CC=C1)[N+](=O)[O-]", "cid": 21349, "name": "Compound_21349", "mw": 165.19 }, { "smiles": "CCCCOCCOCCOC(C1=CC2=C(C=C1)OCO2)OCCOCCOCCCC", "cid": 21350, "name": "Compound_21350", "mw": 456.58 }, { "smiles": "CCN(CCCC1=CC=C(C=C1)Cl)CC2=CC(=C(C=C2)OC)OC", "cid": 21352, "name": "Compound_21352", "mw": 347.89 }, { "smiles": "C[N+](C)(C)CCCCC[N+](C)(C)C.[I-].[I-]", "cid": 21353, "name": "Compound_21353", "mw": 442.17 }, { "smiles": "CCCCCCCC[Si](Cl)(Cl)Cl", "cid": 21354, "name": "Compound_21354", "mw": 247.67 }, { "smiles": "CCCCCCCCC[Si](Cl)(Cl)Cl", "cid": 21355, "name": "Compound_21355", "mw": 261.7 }, { "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC(=O)N2", "cid": 21356, "name": "Compound_21356", "mw": 204.01 }, { "smiles": "C1=CC=C(C=C1)SC#N", "cid": 21357, "name": "Compound_21357", "mw": 135.19 }, { "smiles": "CCOP(=S)(OCC)OCCS(=O)CC", "cid": 21358, "name": "Compound_21358", "mw": 274.34 }, { "smiles": "CC(=CCSC[C@@H](C(=O)O)N)C", "cid": 21359, "name": "Compound_21359", "mw": 189.28 }, { "smiles": "CC(C[NH+](C)C)OC1=C2CCCCCC2=[NH+]C3=C1C=C(C=C3)Cl.[Cl-].[Cl-]", "cid": 21360, "name": "Compound_21360", "mw": 405.8 }, { "smiles": "CC(CN(C)C)OC1=C2CCCCCC2=NC3=C1C=C(C=C3)Cl", "cid": 21361, "name": "Compound_21361", "mw": 332.87 }, { "smiles": "C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2C(C)([C@@H](CCC(C)(C)O)O)O)O", "cid": 21362, "name": "Compound_21362", "mw": 480.64 }, { "smiles": "C1CCC(CC1)CC(=O)O", "cid": 21363, "name": "Compound_21363", "mw": 142.2 }, { "smiles": "COC(=O)C1=CC(=C(C=C1)C(=O)OC)[N+](=O)[O-]", "cid": 21364, "name": "Compound_21364", "mw": 239.18 }, { "smiles": "CC(=O)NN1C=NN=C1", "cid": 21365, "name": "Compound_21365", "mw": 126.12 }, { "smiles": "C1COCCN1CN2C(=O)C3=C(C2=O)SCCS3", "cid": 21366, "name": "Compound_21366", "mw": 286.38 }, { "smiles": "C[NH2+]C1=C(C=CC=C1OC)C(=O)OC.[Cl-]", "cid": 21367, "name": "Compound_21367", "mw": 231.68 }, { "smiles": "CNC1=C(C=CC=C1OC)C(=O)OC", "cid": 21368, "name": "Compound_21368", "mw": 195.22 }, { "smiles": "C1=CC(=CC=C1C2=NOC(=C2)CBr)Cl", "cid": 21369, "name": "Compound_21369", "mw": 272.53 }, { "smiles": "C1=CC=C(C(=C1)SSCC[NH3+])Cl.[Cl-]", "cid": 21370, "name": "Compound_21370", "mw": 256.22 }, { "smiles": "C1=CC=C(C(=C1)SSCCN)Cl", "cid": 21371, "name": "Compound_21371", "mw": 219.76 }, { "smiles": "CCCOP(=O)(OCCC)SC", "cid": 21372, "name": "Compound_21372", "mw": 212.25 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)N=NC2=CC=C(C=C2)O", "cid": 21373, "name": "Compound_21373", "mw": 255.28 }, { "smiles": "CCC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C", "cid": 21374, "name": "Compound_21374", "mw": 253.35 }, { "smiles": "COC1=C(C=C(C=C1)C2=NN=C(O2)C3=CC(=C(C=C3)OC)[N+](=O)[O-])[N+](=O)[O-]", "cid": 21376, "name": "Compound_21376", "mw": 372.29 }, { "smiles": "CC(=O)[N+](C)(C)C.[Br-]", "cid": 21377, "name": "Compound_21377", "mw": 182.06 }, { "smiles": "COC1=C(C=CC(=C1)N)N", "cid": 21379, "name": "Compound_21379", "mw": 138.17 }, { "smiles": "CN(C)CCCC1C2=CC=CC=C2NC3=C1C=C(C=C3)Cl", "cid": 21382, "name": "Compound_21382", "mw": 300.83 }, { "smiles": "C1(=NC(=NC(=N1)C(Cl)Cl)C(Cl)Cl)C(Cl)Cl", "cid": 21383, "name": "Compound_21383", "mw": 329.83 }, { "smiles": "CC1=NC(=NC(=N1)C(Cl)Cl)C(Cl)Cl", "cid": 21384, "name": "Compound_21384", "mw": 260.94 }, { "smiles": "COC1=NC(=NC(=N1)C(Cl)Cl)OC", "cid": 21385, "name": "Compound_21385", "mw": 224.05 }, { "smiles": "COC1=NC(=NC(=N1)C(Cl)(Cl)Cl)OC", "cid": 21386, "name": "Compound_21386", "mw": 258.49 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O", "cid": 21387, "name": "Compound_21387", "mw": 218.25 }, { "smiles": "C1CN=C(N1)C2=CC(=CC=C2)NC(=O)NC3=CC=CC(=C3)C4=NCCN4.Cl.Cl", "cid": 21388, "name": "Compound_21388", "mw": 421.33 }, { "smiles": "C1CN=C(N1)C2=CC(=CC=C2)NC(=O)NC3=CC=CC(=C3)C4=NCCN4", "cid": 21389, "name": "Compound_21389", "mw": 348.41 }, { "smiles": "CSC1=NN=C(S1)N", "cid": 21390, "name": "Compound_21390", "mw": 147.23 }, { "smiles": "CCN(CC)CCN1C2=CC=CC=C2N=C1C3=CC=C(C=C3)OC", "cid": 21391, "name": "Compound_21391", "mw": 323.44 }, { "smiles": "C(C(CBr)Br)OP(=O)(O)O", "cid": 21393, "name": "Compound_21393", "mw": 297.87 }, { "smiles": "C1=C(C=C(C(=C1Br)O)Br)Cl", "cid": 21394, "name": "Compound_21394", "mw": 286.35 }, { "smiles": "CC(=O)C(CCC#N)(CCC#N)C(=O)C", "cid": 21395, "name": "Compound_21395", "mw": 206.24 }, { "smiles": "C1C(=O)NC2=CC=CC=C2S1", "cid": 21396, "name": "Compound_21396", "mw": 165.22 }, { "smiles": "C1=CC2=C(C=CC=C2S)C(=C1)S", "cid": 21397, "name": "Compound_21397", "mw": 192.31 }, { "smiles": "C1=CC=NC(=C1)C=CC(=O)C2=CC=C(C=C2)N", "cid": 21398, "name": "Compound_21398", "mw": 224.26 }, { "smiles": "CCOC(=O)N1CCCCC1", "cid": 21399, "name": "Compound_21399", "mw": 157.21 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)NC(=O)C", "cid": 21400, "name": "Compound_21400", "mw": 206.29 }, { "smiles": "CC(C)OC(=O)NCC1=CC=CO1", "cid": 21401, "name": "Compound_21401", "mw": 183.21 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C(=CC=C(C3=C2O)N)N)O", "cid": 21402, "name": "Compound_21402", "mw": 240.26 }, { "smiles": "CCOC1=CC=CC2=CC=CC=C21", "cid": 21403, "name": "Compound_21403", "mw": 172.23 }, { "smiles": "C1=CC=C(C=C1)C2=C(C(=CC=C2)C(=O)[O-])[O-].[Cu+2]", "cid": 21404, "name": "Compound_21404", "mw": 275.75 }, { "smiles": "CCCCC(C)N", "cid": 21405, "name": "Compound_21405", "mw": 101.19 }, { "smiles": "C1CCC(=O)C(C1)CO", "cid": 21406, "name": "Compound_21406", "mw": 128.17 }, { "smiles": "CCCNC(=O)C", "cid": 21407, "name": "Compound_21407", "mw": 101.15 }, { "smiles": "CCC(=O)CC(=O)C1=CC=CC=C1", "cid": 21408, "name": "Compound_21408", "mw": 176.22 }, { "smiles": "C[NH+](C)CC(C(C1=CC=CC=C1)O)OC2=CC=CC=C2.[Cl-]", "cid": 21409, "name": "Compound_21409", "mw": 307.82 }, { "smiles": "CN(C)CC(C(C1=CC=CC=C1)O)OC2=CC=CC=C2", "cid": 21410, "name": "Compound_21410", "mw": 271.36 }, { "smiles": "C(CC#N)CBr", "cid": 21412, "name": "Compound_21412", "mw": 148.0 }, { "smiles": "C1=CC=C2C(=C1)C=C(C=N2)Br", "cid": 21413, "name": "Compound_21413", "mw": 208.06 }, { "smiles": "CCCCCCCCCCC(CCCCCCCC)CO", "cid": 21414, "name": "Compound_21414", "mw": 298.55 }, { "smiles": "CC(C(C1[C@@H](C(C([C@H](O1)SCCOC(=O)C2=CC=CC=C2O)O)O)O)NC(=O)[C@@H]3CCCN3C)OC", "cid": 21416, "name": "Compound_21416", "mw": 528.62 }, { "smiles": "C1=CC(=CC=C1C(C(Cl)(Cl)Cl)O)Cl", "cid": 21417, "name": "Compound_21417", "mw": 259.95 }, { "smiles": "C(CCl)OC(=O)C=CC(=O)OCCCl", "cid": 21418, "name": "Compound_21418", "mw": 241.07 }, { "smiles": "C1=CC=C(C=C1)C2=C(C(=CC(=C2)Cl)Cl)O", "cid": 21419, "name": "Compound_21419", "mw": 239.1 }, { "smiles": "CC(C)(C)NC(=O)NC(C)(C)C", "cid": 21420, "name": "Compound_21420", "mw": 172.27 }, { "smiles": "C1=CC=C(C=C1)CN(CC2=CC=CC=C2)N=O", "cid": 21421, "name": "Compound_21421", "mw": 226.28 }, { "smiles": "CC1=NC(=NC(=N1)SC)SC", "cid": 21422, "name": "Compound_21422", "mw": 187.29 }, { "smiles": "B(OCCCCCC)(OCCCCCC)OCCCCCC", "cid": 21423, "name": "Compound_21423", "mw": 314.32 }, { "smiles": "B(OC(C)CC(C)C)(OC(C)CC(C)C)OC(C)CC(C)C", "cid": 21424, "name": "Compound_21424", "mw": 314.32 }, { "smiles": "B(OCCCCCCCCCCCCCCCCCC)(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC", "cid": 21425, "name": "Compound_21425", "mw": 819.29 }, { "smiles": "B(OCCCCCCCCC=CCCCCCCCC)(OCCCCCCCCC=CCCCCCCCC)OCCCCCCCCC=CCCCCCCCC", "cid": 21426, "name": "Compound_21426", "mw": 813.24 }, { "smiles": "B(OC1=CC=CC=C1Cl)(OC2=CC=CC=C2Cl)OC3=CC=CC=C3Cl", "cid": 21427, "name": "Compound_21427", "mw": 393.46 }, { "smiles": "CC1CCCC(C1O)C", "cid": 21428, "name": "Compound_21428", "mw": 128.21 }, { "smiles": "CCC(=O)C1=CC=C(C=C1)C", "cid": 21429, "name": "Compound_21429", "mw": 148.2 }, { "smiles": "CC(=O)N(CCOC(=O)C)CCOC(=O)C", "cid": 21430, "name": "Compound_21430", "mw": 231.25 }, { "smiles": "CCCCCC(C)(CC)O", "cid": 21432, "name": "Compound_21432", "mw": 144.26 }, { "smiles": "C1=CC=C(C=C1)C=NC2=CC(=CC=C2)[N+](=O)[O-]", "cid": 21433, "name": "Compound_21433", "mw": 226.23 }, { "smiles": "CCC(=N)C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 21434, "name": "Compound_21434", "mw": 344.93 }, { "smiles": "CCC(=N)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 21435, "name": "Compound_21435", "mw": 308.47 }, { "smiles": "C1CCN(CC1)CC2=C(C=CC3=CC=CC=C32)O", "cid": 21436, "name": "Compound_21436", "mw": 241.33 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C(=O)OC3=O", "cid": 21437, "name": "Compound_21437", "mw": 198.18 }, { "smiles": "C1=CC=C(C(=C1)CO)N", "cid": 21439, "name": "Compound_21439", "mw": 123.15 }, { "smiles": "C1=CC=C(C=C1)C(=CC2=CC=CC=C2[N+](=O)[O-])C(=O)O", "cid": 21440, "name": "Compound_21440", "mw": 269.26 }, { "smiles": "COC1=C(C=C(C=C1)N)Cl", "cid": 21441, "name": "Compound_21441", "mw": 157.6 }, { "smiles": "CCCCOC(=O)CSC#N", "cid": 21442, "name": "Compound_21442", "mw": 173.24 }, { "smiles": "C1=CC(=C(C=C1Cl)C=C(C#N)C#N)O", "cid": 21443, "name": "Compound_21443", "mw": 204.62 }, { "smiles": "CCCOC(=O)CSC#N", "cid": 21444, "name": "Compound_21444", "mw": 159.21 }, { "smiles": "C1CCC(CC1)OC(=O)CSC#N", "cid": 21445, "name": "Compound_21445", "mw": 199.28 }, { "smiles": "CCOC(=O)CSC#N", "cid": 21446, "name": "Compound_21446", "mw": 145.18 }, { "smiles": "CCC(C)N(C(C)CC)N=O", "cid": 21447, "name": "Compound_21447", "mw": 158.24 }, { "smiles": "CN(C)C1=C(C(=O)C2=CC=CC=C2C1=O)Cl", "cid": 21448, "name": "Compound_21448", "mw": 235.67 }, { "smiles": "C[N+](C)(C)CC1=CC=CC=C1.[Br-]", "cid": 21449, "name": "Compound_21449", "mw": 230.15 }, { "smiles": "C1=CC(=CC=C1C(=O)NN)N", "cid": 21450, "name": "Compound_21450", "mw": 151.17 }, { "smiles": "CCCCCCCCC=CCCCCCCCCOCCO", "cid": 21452, "name": "Compound_21452", "mw": 312.54 }, { "smiles": "COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC", "cid": 21453, "name": "Compound_21453", "mw": 260.3 }, { "smiles": "C1CCN(CC1)CC2=CNC3=CC=CC=C32", "cid": 21454, "name": "Compound_21454", "mw": 214.31 }, { "smiles": "C[Si](C)(COC(=O)N)C1=CC=CC=C1", "cid": 21455, "name": "Compound_21455", "mw": 209.32 }, { "smiles": "CC(=CCC=O)C", "cid": 21457, "name": "Compound_21457", "mw": 98.14 }, { "smiles": "CC(C)C=CC=O", "cid": 21458, "name": "Compound_21458", "mw": 98.14 }, { "smiles": "CCCCCOC=C", "cid": 21459, "name": "Compound_21459", "mw": 114.19 }, { "smiles": "CCCCCCOC=C", "cid": 21460, "name": "Compound_21460", "mw": 128.21 }, { "smiles": "CC1CC2C3C=C(C4=CC(=O)CCC4(C3CCC2(C1(C(=O)C)O)C)C)Cl", "cid": 21461, "name": "Compound_21461", "mw": 376.92 }, { "smiles": "CC[N+](CC)(CC)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", "cid": 21462, "name": "Compound_21462", "mw": 298.86 }, { "smiles": "CC[N+](CC)(CC=C)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", "cid": 21463, "name": "Compound_21463", "mw": 310.87 }, { "smiles": "C[N+](C)(C)C1=CC=C(C=C1)[N+](C)(C)C.[I-].[I-]", "cid": 21465, "name": "Compound_21465", "mw": 448.13 }, { "smiles": "CC1=C(C(=CC=C1)C)OCC(C)N.Cl", "cid": 21467, "name": "Compound_21467", "mw": 215.72 }, { "smiles": "CCCCOC1=CC(=NC(=C1)N)N", "cid": 21468, "name": "Compound_21468", "mw": 181.24 }, { "smiles": "CC1=NN(C(=C1)OCCO)C2=CC=CC=C2", "cid": 21469, "name": "Compound_21469", "mw": 218.26 }, { "smiles": "CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC", "cid": 21470, "name": "Compound_21470", "mw": 696.84 }, { "smiles": "COC1=CC=C(C=C1)C(=NO)N", "cid": 21471, "name": "Compound_21471", "mw": 166.18 }, { "smiles": "COC1=C(C(=C2C(=C1)NC=C2CC[NH3+])OC)OC.[Cl-]", "cid": 21472, "name": "Compound_21472", "mw": 286.76 }, { "smiles": "COC1=C(C(=C2C(=C1)NC=C2CCN)OC)OC", "cid": 21473, "name": "Compound_21473", "mw": 250.3 }, { "smiles": "CC(C1=CC=CC=C1)N2C=NC=C2C(=O)OC", "cid": 21474, "name": "Compound_21474", "mw": 230.27 }, { "smiles": "CC1=CC(=C(C=C1)C(C)O)C", "cid": 21475, "name": "Compound_21475", "mw": 150.22 }, { "smiles": "CC1=CC(=CC(=C1)C=C)C", "cid": 21476, "name": "Compound_21476", "mw": 132.21 }, { "smiles": "C1COCCN1CC2=CNC3=CC=CC=C32", "cid": 21477, "name": "Compound_21477", "mw": 216.28 }, { "smiles": "C1CCN(C1)CC2=CNC3=CC=CC=C32", "cid": 21478, "name": "Compound_21478", "mw": 200.28 }, { "smiles": "CC(=O)NOCC(=O)O", "cid": 21479, "name": "Compound_21479", "mw": 133.1 }, { "smiles": "C1=CC=C2C(=C1)C=C3C4=CC=CC=C4C5=C3C2=CC6=CC=CC=C65", "cid": 21480, "name": "Compound_21480", "mw": 302.38 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C2=CC(=O)C(=O)C4=CC=C3", "cid": 21481, "name": "Compound_21481", "mw": 232.24 }, { "smiles": "C(=CO)C=O", "cid": 21483, "name": "Compound_21483", "mw": 72.06 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])Cl", "cid": 21484, "name": "Compound_21484", "mw": 217.57 }, { "smiles": "C1CC1NCCOC2=CC=CC=C2Cl.Cl", "cid": 21485, "name": "Compound_21485", "mw": 248.15 }, { "smiles": "C1CC1NCCOC2=CC=CC=C2Cl", "cid": 21486, "name": "Compound_21486", "mw": 211.69 }, { "smiles": "CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)SC", "cid": 21487, "name": "Compound_21487", "mw": 314.32 }, { "smiles": "CCCCCCCCC(C(=O)O)O", "cid": 21488, "name": "Compound_21488", "mw": 188.27 }, { "smiles": "CC[NH+](CC)CCC[NH2+]C1=C2CCCCC2=NC3=C1C=C(C=C3)Cl.[Cl-].[Cl-]", "cid": 21489, "name": "Compound_21489", "mw": 418.84 }, { "smiles": "CCN(CC)CCCNC1=C2CCCCC2=NC3=C1C=C(C=C3)Cl", "cid": 21490, "name": "Compound_21490", "mw": 345.92 }, { "smiles": "CC1(C(CCC1(C)C(=O)O)C(=O)O)C", "cid": 21491, "name": "Compound_21491", "mw": 200.23 }, { "smiles": "C(COC(=O)N)O", "cid": 21492, "name": "Compound_21492", "mw": 105.09 }, { "smiles": "C1CCN(CC1)C(=O)N2CCCCC2", "cid": 21493, "name": "Compound_21493", "mw": 196.29 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl", "cid": 21494, "name": "Compound_21494", "mw": 230.69 }, { "smiles": "C1CCC2=NC3=CC=CC=C3C(=C2C1)Cl", "cid": 21495, "name": "Compound_21495", "mw": 217.7 }, { "smiles": "C1=CC=C(C=C1)CCC(=O)CCC2=CC=CC=C2", "cid": 21496, "name": "Compound_21496", "mw": 238.33 }, { "smiles": "CSC1=NC(=NC(=N1)N)N", "cid": 21497, "name": "Compound_21497", "mw": 157.2 }, { "smiles": "CC(C)C1=NC(=NC(=N1)N)N", "cid": 21498, "name": "Compound_21498", "mw": 153.19 }, { "smiles": "CCCCC(CC)COCCCN", "cid": 21499, "name": "Compound_21499", "mw": 187.33 }, { "smiles": "CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(C(CO)O)O)O)O", "cid": 21500, "name": "Compound_21500", "mw": 406.4 }, { "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])C=NN2", "cid": 21501, "name": "Compound_21501", "mw": 163.14 }, { "smiles": "C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=C1C=C(C=C3)[N+](=O)[O-]", "cid": 21502, "name": "Compound_21502", "mw": 256.22 }, { "smiles": "CCCCCCOC(C)OCCCCCC", "cid": 21503, "name": "Compound_21503", "mw": 230.39 }, { "smiles": "C1=CC2=C(C=C1N)SC(=N2)N", "cid": 21504, "name": "Compound_21504", "mw": 165.22 }, { "smiles": "CC(=NNC(=O)N)C1=CC=C(O1)[N+](=O)[O-]", "cid": 21505, "name": "Compound_21505", "mw": 212.16 }, { "smiles": "CNC(=O)NN=CC1=CC=C(O1)[N+](=O)[O-]", "cid": 21506, "name": "Compound_21506", "mw": 212.16 }, { "smiles": "CC1=CC(=NC(=C1)N)C", "cid": 21507, "name": "Compound_21507", "mw": 122.17 }, { "smiles": "CC(C(C)Br)Br", "cid": 21508, "name": "Compound_21508", "mw": 215.92 }, { "smiles": "CC1=CC2=C(C=C1N)N=C3C=C(C=CC3=C2)[NH+](C)C.[Cl-]", "cid": 21509, "name": "Compound_21509", "mw": 287.79 }, { "smiles": "C1=CC2=C(C=C1Cl)C3=C(O2)C=CC(=C3)Cl", "cid": 21510, "name": "Compound_21510", "mw": 237.09 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2[As](=O)(O)O", "cid": 21511, "name": "Compound_21511", "mw": 252.1 }, { "smiles": "C1=CC(=CC=C1[NH3+])[As](Cl)Cl.[Cl-]", "cid": 21512, "name": "Compound_21512", "mw": 274.41 }, { "smiles": "C1=CC(=CC=C1N)[As](Cl)Cl", "cid": 21513, "name": "Compound_21513", "mw": 237.95 }, { "smiles": "C1=CC(=C(C=C1[As]=O)N)C(=O)O", "cid": 21514, "name": "Compound_21514", "mw": 227.05 }, { "smiles": "C1=CC=C(C=C1)CC(=O)NC(CSCC2=CC=CC=C2)C(=O)O", "cid": 21515, "name": "Compound_21515", "mw": 329.42 }, { "smiles": "C1=CC=C(C=C1)C(=O)C(CCCC(C(=O)C2=CC=CC=C2)Br)Br", "cid": 21516, "name": "Compound_21516", "mw": 438.16 }, { "smiles": "CCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1.CC1=CC=C(C=C1)S(=O)(=O)[O-]", "cid": 21517, "name": "Compound_21517", "mw": 469.69 }, { "smiles": "CCCCNC(C)C1=CC=CC=C1", "cid": 21518, "name": "Compound_21518", "mw": 177.29 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]", "cid": 21519, "name": "Compound_21519", "mw": 556.49 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)O", "cid": 21520, "name": "Compound_21520", "mw": 512.53 }, { "smiles": "C(CBr)OCCBr", "cid": 21521, "name": "Compound_21521", "mw": 231.91 }, { "smiles": "C1=CC=C(C=C1)C(C#N)C(=O)C2=CC=CC=C2", "cid": 21522, "name": "Compound_21522", "mw": 221.26 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)OCC(=O)O)Cl)Cl", "cid": 21523, "name": "Compound_21523", "mw": 289.93 }, { "smiles": "CCCCCCCCCCCCS[Hg]C1=CC=CC=C1", "cid": 21524, "name": "Compound_21524", "mw": 479.1 }, { "smiles": "CC(=O)NCCOC", "cid": 21525, "name": "Compound_21525", "mw": 117.15 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)N)C3=CC=CC=C3", "cid": 21526, "name": "Compound_21526", "mw": 248.29 }, { "smiles": "C1=CC2=C(C=C1Cl)NC(=N2)N", "cid": 21527, "name": "Compound_21527", "mw": 167.6 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)C(=N)N", "cid": 21529, "name": "Compound_21529", "mw": 192.22 }, { "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@]4(C)O)C", "cid": 21530, "name": "Compound_21530", "mw": 316.44 }, { "smiles": "B(OC(C)C)(OC(C)C)OC(C)C", "cid": 21531, "name": "Compound_21531", "mw": 188.08 }, { "smiles": "CCCCCCC1(OC(C(O1)C)C)C", "cid": 21532, "name": "Compound_21532", "mw": 200.32 }, { "smiles": "CCCC1C(COC(O1)C2=CC=CO2)CC", "cid": 21533, "name": "Compound_21533", "mw": 224.3 }, { "smiles": "C(C(=O)[O-])S.[NH4+]", "cid": 21534, "name": "Compound_21534", "mw": 109.15 }, { "smiles": "CCOP(O)OCC.CC(=O)O.[Hg]", "cid": 21535, "name": "Compound_21535", "mw": 398.75 }, { "smiles": "C1=CC=C(C=C1)C2=NOC(=N2)NC(=O)N", "cid": 21536, "name": "Compound_21536", "mw": 204.19 }, { "smiles": "CC(=NN=C(C)C1CC(C1(C)C)CC(=O)O)C2CC(C2(C)C)CC(=O)O", "cid": 21537, "name": "Compound_21537", "mw": 364.49 }, { "smiles": "CC[N+](C)(C)CCOC1=CC=C(C=C1)OCC[N+](C)(C)CC.[I-].[I-]", "cid": 21538, "name": "Compound_21538", "mw": 564.29 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CN=CC=C2", "cid": 21540, "name": "Compound_21540", "mw": 183.21 }, { "smiles": "CC(C)CC[N+](CCC(C)C)(CCC(C)C)CCC(C)C.[I-]", "cid": 21541, "name": "Compound_21541", "mw": 425.48 }, { "smiles": "C1=CC(=CC=C1C(=O)NCCO)[As]=O", "cid": 21543, "name": "Compound_21543", "mw": 255.1 }, { "smiles": "C1=CC(=CC=C1C(=O)NCC(=O)O)[As](O)O", "cid": 21544, "name": "Compound_21544", "mw": 287.1 }, { "smiles": "C1=CC(=CC=C1CCCC(=O)N)[As]=O", "cid": 21545, "name": "Compound_21545", "mw": 253.13 }, { "smiles": "C1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)[As]=O", "cid": 21546, "name": "Compound_21546", "mw": 301.18 }, { "smiles": "C1CSC(SC1)C2=CC=CC=C2", "cid": 21547, "name": "Compound_21547", "mw": 196.34 }, { "smiles": "C1=CC(=CC=C1NC(=O)CCl)[As](=O)(O)O", "cid": 21548, "name": "Compound_21548", "mw": 293.54 }, { "smiles": "C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)[As](=O)(O)O", "cid": 21549, "name": "Compound_21549", "mw": 321.16 }, { "smiles": "CCN(CC)CCOC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C", "cid": 21550, "name": "Compound_21550", "mw": 309.37 }, { "smiles": "CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3", "cid": 21551, "name": "Compound_21551", "mw": 284.32 }, { "smiles": "CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=C(C=C3)N", "cid": 21552, "name": "Compound_21552", "mw": 299.33 }, { "smiles": "C1=CC=C(C(=C1)NCC(=O)O)[N+](=O)[O-]", "cid": 21554, "name": "Compound_21554", "mw": 196.16 }, { "smiles": "CCOC(=O)CNC1=CC=CC=C1[N+](=O)[O-]", "cid": 21555, "name": "Compound_21555", "mw": 224.22 }, { "smiles": "C1=COC(=C1)C=NN=CC2=CC=CO2", "cid": 21556, "name": "Compound_21556", "mw": 188.19 }, { "smiles": "CC(C)[NH2+]CCCCCNC1=C2C(=CC(=C1)OC)C=CC=N2.OP(=O)(O)[O-]", "cid": 21557, "name": "Compound_21557", "mw": 399.43 }, { "smiles": "CC(C)NCCCCCNC1=C2C(=CC(=C1)OC)C=CC=N2", "cid": 21558, "name": "Compound_21558", "mw": 301.43 }, { "smiles": "C1=CC(=CN=C1)[Hg]Cl", "cid": 21559, "name": "Compound_21559", "mw": 314.14 }, { "smiles": "CN(C)CCN(CC1=CC=CO1)C2=CC=CC=N2", "cid": 21563, "name": "Compound_21563", "mw": 245.33 }, { "smiles": "CCOC(=O)CSC1=NC2=CC=CC=C2N1", "cid": 21564, "name": "Compound_21564", "mw": 236.3 }, { "smiles": "CCCCCCOC(=O)C(C1=CC=CC=C1)O", "cid": 21565, "name": "Compound_21565", "mw": 236.31 }, { "smiles": "CC1=CC=C(C=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)C", "cid": 21566, "name": "Compound_21566", "mw": 277.19 }, { "smiles": "CN(C1CCCCC1)N=O", "cid": 21567, "name": "Compound_21567", "mw": 142.2 }, { "smiles": "CC([N+](=O)[O-])([N+](=O)[O-])Br", "cid": 21568, "name": "Compound_21568", "mw": 198.96 }, { "smiles": "C[NH+](C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC=C.[Cl-]", "cid": 21569, "name": "Compound_21569", "mw": 375.9 }, { "smiles": "CN(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC=C", "cid": 21570, "name": "Compound_21570", "mw": 339.44 }, { "smiles": "C1=CC(=CC=C1N)S(=O)(=O)[N-]C2=NC=CS2.C1=CC(=CC=C1N)S(=O)(=O)[N-]C2=NC=CS2.[Zn+2]", "cid": 21571, "name": "Compound_21571", "mw": 574.02 }, { "smiles": "C1N(CN(CN1C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4", "cid": 21572, "name": "Compound_21572", "mw": 399.45 }, { "smiles": "B(OC1CCCCC1C2=CC=CC=C2)(OC3CCCCC3C4=CC=CC=C4)OC5CCCCC5C6=CC=CC=C6", "cid": 21573, "name": "Compound_21573", "mw": 536.57 }, { "smiles": "CC(CC=O)CC(C)(C)C", "cid": 21574, "name": "Compound_21574", "mw": 142.24 }, { "smiles": "CC1=C(C(=CC=C1)C(=O)O)[N+](=O)[O-]", "cid": 21575, "name": "Compound_21575", "mw": 181.15 }, { "smiles": "CC(=O)CC(=O)NC1=CC=C(C=C1)OC", "cid": 21576, "name": "Compound_21576", "mw": 207.23 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2Br)CC(=O)O", "cid": 21577, "name": "Compound_21577", "mw": 265.11 }, { "smiles": "C1=CC=C2C(=C1)C(=N)C=C(C2=O)N", "cid": 21579, "name": "Compound_21579", "mw": 172.19 }, { "smiles": "CCCCCOC(=O)CSC#N", "cid": 21580, "name": "Compound_21580", "mw": 187.26 }, { "smiles": "B(OC1CCCCC1C2CCCCC2)(OC3CCCCC3C4CCCCC4)OC5CCCCC5C6CCCCC6", "cid": 21581, "name": "Compound_21581", "mw": 554.71 }, { "smiles": "C[NH+](CC1=CC=CC=C1)CC2=CC=CC=C2.[Cl-]", "cid": 21582, "name": "Compound_21582", "mw": 247.77 }, { "smiles": "CN(CC1=CC=CC=C1)CC2=CC=CC=C2", "cid": 21583, "name": "Compound_21583", "mw": 211.31 }, { "smiles": "CC1CC(CC(C1)O)C", "cid": 21584, "name": "Compound_21584", "mw": 128.21 }, { "smiles": "C1=CC=C(C=C1)C=C(C=O)Br", "cid": 21585, "name": "Compound_21585", "mw": 211.06 }, { "smiles": "C1=NC2=C(N1)C(=NC=N2)SCC#N", "cid": 21586, "name": "Compound_21586", "mw": 191.22 }, { "smiles": "CCOC=CC(OCC)OCC", "cid": 21587, "name": "Compound_21587", "mw": 174.24 }, { "smiles": "CCCCCCCCCCCC1=NC(CN1C2=CC=CC=C2)(C)C", "cid": 21588, "name": "Compound_21588", "mw": 328.54 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CC(=O)NN", "cid": 21589, "name": "Compound_21589", "mw": 189.22 }, { "smiles": "CC[NH+](CC)CCOC(=O)C=C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 21590, "name": "Compound_21590", "mw": 359.9 }, { "smiles": "CCN(CC)CCOC(=O)C=C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 21591, "name": "Compound_21591", "mw": 323.44 }, { "smiles": "C(CC(O)S(=O)(=O)[O-])C(O)S(=O)(=O)[O-].[Na+].[Na+]", "cid": 21592, "name": "Compound_21592", "mw": 294.21 }, { "smiles": "C(CC(O)S(=O)(=O)O)C(O)S(=O)(=O)O", "cid": 21593, "name": "Compound_21593", "mw": 250.25 }, { "smiles": "C(COC(=O)CI)OC(=O)CI", "cid": 21594, "name": "Compound_21594", "mw": 397.93 }, { "smiles": "CCOC(=O)CC1CCCCC1", "cid": 21595, "name": "Compound_21595", "mw": 170.25 }, { "smiles": "CCCCCCC(=O)OCCCC", "cid": 21596, "name": "Compound_21596", "mw": 186.29 }, { "smiles": "C=CCOC(=S)S", "cid": 21598, "name": "Compound_21598", "mw": 134.23 }, { "smiles": "C[C@H]1CCC[C@H](C1)O", "cid": 21599, "name": "Compound_21599", "mw": 114.19 }, { "smiles": "CCC1(C(=O)NC(=O)N1)CC", "cid": 21600, "name": "Compound_21600", "mw": 156.18 }, { "smiles": "C1C(O1)CN2C(=O)C3=CC=CC=C3C2=O", "cid": 21601, "name": "Compound_21601", "mw": 203.2 }, { "smiles": "CC1=CC=C(C=C1)N=NC(C#N)C#N", "cid": 21604, "name": "Compound_21604", "mw": 184.2 }, { "smiles": "CC1=CC=CC=C1N=NC(C#N)C#N", "cid": 21605, "name": "Compound_21605", "mw": 184.2 }, { "smiles": "CCCCCCCC(=O)OC(C)C", "cid": 21606, "name": "Compound_21606", "mw": 186.29 }, { "smiles": "C1=C(C=C(C2=C1NC(=O)O2)Br)Br", "cid": 21607, "name": "Compound_21607", "mw": 292.91 }, { "smiles": "CC(=O)NC(C)(C)CC(C)(C)C", "cid": 21608, "name": "Compound_21608", "mw": 171.28 }, { "smiles": "CCNC1CCCCC1", "cid": 21609, "name": "Compound_21609", "mw": 127.23 }, { "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CCCBr", "cid": 21611, "name": "Compound_21611", "mw": 268.11 }, { "smiles": "C1=CC=C(C=C1)CN(C(=N[N+](=O)[O-])N)N=O", "cid": 21612, "name": "Compound_21612", "mw": 223.19 }, { "smiles": "CC(C)CN(C(=N[N+](=O)[O-])N)N=O", "cid": 21613, "name": "Compound_21613", "mw": 189.17 }, { "smiles": "CC1=CC(=CC2=C1SC(=C3C(=O)C4=C(S3)C(=CC(=C4)Cl)C)C2=O)Cl", "cid": 21614, "name": "Compound_21614", "mw": 393.32 }, { "smiles": "CCOC(=O)C(C(=O)C)N=NC1=CC=CC=C1", "cid": 21615, "name": "Compound_21615", "mw": 234.25 }, { "smiles": "CC1=C2C(=C(C=C1)C)C(=O)OC2=O", "cid": 21616, "name": "Compound_21616", "mw": 176.17 }, { "smiles": "CC(=O)CC(=O)C1=CC=CC=C1[N+](=O)[O-]", "cid": 21617, "name": "Compound_21617", "mw": 207.18 }, { "smiles": "C1C(OCO1)CO", "cid": 21618, "name": "Compound_21618", "mw": 104.1 }, { "smiles": "C1=CC=C(C(=C1)N=S=O)Cl", "cid": 21619, "name": "Compound_21619", "mw": 173.62 }, { "smiles": "CC[N+](C)(C)C1=CC(=C(C=C1)C)OC(=O)NC.[I-]", "cid": 21620, "name": "Compound_21620", "mw": 364.23 }, { "smiles": "COC1=C2C(=CC=C1)SC(=N2)N", "cid": 21622, "name": "Compound_21622", "mw": 180.23 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)NC(C)C)NC(C)C", "cid": 21623, "name": "Compound_21623", "mw": 252.37 }, { "smiles": "CCCC1=NC2=CC=CC=C2N1", "cid": 21624, "name": "Compound_21624", "mw": 160.22 }, { "smiles": "CCOC(=O)CCS", "cid": 21625, "name": "Compound_21625", "mw": 134.2 }, { "smiles": "C1=CC(=CC=C1C(=O)O)N=NC(C#N)C#N", "cid": 21626, "name": "Compound_21626", "mw": 214.18 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)N=NC(C#N)C#N", "cid": 21627, "name": "Compound_21627", "mw": 214.18 }, { "smiles": "C(C#N)[NH3+].C(C#N)[NH3+].[O-]S(=O)(=O)[O-]", "cid": 21628, "name": "Compound_21628", "mw": 210.22 }, { "smiles": "CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC", "cid": 21630, "name": "Compound_21630", "mw": 290.4 }, { "smiles": "C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)OC2=O", "cid": 21631, "name": "Compound_21631", "mw": 193.11 }, { "smiles": "CC(C)C(=O)C1=CC(=C(C=C1)O)O", "cid": 21632, "name": "Compound_21632", "mw": 180.2 }, { "smiles": "CC[NH+](CC)CCOC1=CC=CC=C1C.[Cl-]", "cid": 21633, "name": "Compound_21633", "mw": 243.78 }, { "smiles": "CCN(CC)CCOC1=CC=CC=C1C", "cid": 21634, "name": "Compound_21634", "mw": 207.32 }, { "smiles": "CCOC(=O)N(CCCl)CCCl", "cid": 21635, "name": "Compound_21635", "mw": 214.09 }, { "smiles": "C1=CC(=CC=C1C(=O)C[NH3+])Cl.[Cl-]", "cid": 21636, "name": "Compound_21636", "mw": 206.07 }, { "smiles": "C1=CC(=CC=C1C(=O)CN)Cl", "cid": 21637, "name": "Compound_21637", "mw": 169.61 }, { "smiles": "C1=CC(=CC=C1C(=O)C[NH3+])Br.[Cl-]", "cid": 21638, "name": "Compound_21638", "mw": 250.52 }, { "smiles": "C1=CC(=CC=C1C(=O)CN)Br", "cid": 21639, "name": "Compound_21639", "mw": 214.06 }, { "smiles": "C1=CC=C(C=C1)N2C(=NN=N2)N", "cid": 21640, "name": "Compound_21640", "mw": 161.17 }, { "smiles": "C1=CC=C(C=C1)C(=O)C[NH3+].[Cl-]", "cid": 21641, "name": "Compound_21641", "mw": 171.63 }, { "smiles": "CC(C)(C)C(=O)CBr", "cid": 21642, "name": "Compound_21642", "mw": 179.06 }, { "smiles": "C1=CC(=NN=C1N)Cl", "cid": 21643, "name": "Compound_21643", "mw": 129.55 }, { "smiles": "CCCN1CCCCC1", "cid": 21644, "name": "Compound_21644", "mw": 127.23 }, { "smiles": "C1=CC=C(C=C1)CCN[NH3+].[Cl-]", "cid": 21646, "name": "Compound_21646", "mw": 172.66 }, { "smiles": "C1=CC(=C(C=C1O)Br)[N+](=O)[O-]", "cid": 21647, "name": "Compound_21647", "mw": 218.01 }, { "smiles": "CC(=O)CCC1=CC=C(C=C1)O", "cid": 21648, "name": "Compound_21648", "mw": 164.2 }, { "smiles": "C1=CC=C(C=C1)C2=C3C=CC=CC3=C(O2)C4=CC=CC=C4", "cid": 21649, "name": "Compound_21649", "mw": 270.33 }, { "smiles": "C1=CC(=CC=C1N=NC(C#N)C#N)Br", "cid": 21650, "name": "Compound_21650", "mw": 249.07 }, { "smiles": "CCOC(=O)C1=CNC2=CC(=C(C=C2C1=O)OCC(C)C)OCC(C)C", "cid": 21651, "name": "Compound_21651", "mw": 361.44 }, { "smiles": "CC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C3=CC=NC=C3", "cid": 21652, "name": "Compound_21652", "mw": 264.28 }, { "smiles": "C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O.C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O", "cid": 21653, "name": "Compound_21653", "mw": 1461.43 }, { "smiles": "CN(C)CCC=C1C2=CC=CC=C2C=CC3=C1C=C(C=C3)Cl", "cid": 21656, "name": "Compound_21656", "mw": 309.84 }, { "smiles": "CC(C1=CNC2=C1C=C(C=C2)SC)C(C)[NH2+]C.C(=O)(O)[O-]", "cid": 21657, "name": "Compound_21657", "mw": 310.42 }, { "smiles": "CC(C1=CNC2=C1C=C(C=C2)SC)C(C)NC", "cid": 21658, "name": "Compound_21658", "mw": 248.4 }, { "smiles": "CC(CC1=CNC2=C1C=C(C=C2)SCC3=CC=CC=C3)N(C)C", "cid": 21659, "name": "Compound_21659", "mw": 324.49 }, { "smiles": "C1CCC(C(C1)C(=O)OCC2CO2)C(=O)OCC3CO3", "cid": 21660, "name": "Compound_21660", "mw": 284.31 }, { "smiles": "CC1=CC(=CC=C1)CC2=NCCN2", "cid": 21661, "name": "Compound_21661", "mw": 174.25 }, { "smiles": "CC[NH+](CC)CC(C)OC(=O)C(C1=CC=CC=C1)C2=CC=C(C=C2)OC.[Cl-]", "cid": 21662, "name": "Compound_21662", "mw": 391.94 }, { "smiles": "CCN(CC)CC(C)OC(=O)C(C1=CC=CC=C1)C2=CC=C(C=C2)OC", "cid": 21663, "name": "Compound_21663", "mw": 355.48 }, { "smiles": "CC[NH+](CC)CC(C)OC(=O)C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC.[Cl-]", "cid": 21664, "name": "Compound_21664", "mw": 421.97 }, { "smiles": "CCN(CC)CC(C)OC(=O)C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC", "cid": 21665, "name": "Compound_21665", "mw": 385.5 }, { "smiles": "CCCCOC(=O)C1=CCCN(C1)C", "cid": 21666, "name": "Compound_21666", "mw": 197.28 }, { "smiles": "C1CNCCC1CC(CC2CCNCC2)C3=CC=CC=C3.OP(=O)(O)O.OP(=O)(O)O", "cid": 21667, "name": "Compound_21667", "mw": 482.45 }, { "smiles": "C1CNCCC1CC(CC2CCNCC2)C3=CC=CC=C3", "cid": 21668, "name": "Compound_21668", "mw": 286.46 }, { "smiles": "C1CC[NH+](CC1)CC2=CC(=NO2)C3=CC=C(C=C3)Cl.[Cl-]", "cid": 21669, "name": "Compound_21669", "mw": 313.23 }, { "smiles": "C1CCN(CC1)CC2=CC(=NO2)C3=CC=C(C=C3)Cl", "cid": 21670, "name": "Compound_21670", "mw": 276.77 }, { "smiles": "CC1=CCC(CC1)C(C)C", "cid": 21671, "name": "Compound_21671", "mw": 138.25 }, { "smiles": "CCC(C)CCCCCCCCCCC(=O)O", "cid": 21672, "name": "Compound_21672", "mw": 242.4 }, { "smiles": "C[NH+]1CCC2=C(C1)C(C3=CC=CC=C23)C4=CC=CC=C4.[Cl-]", "cid": 21673, "name": "Compound_21673", "mw": 297.83 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].[Rh+2]", "cid": 21674, "name": "Compound_21674", "mw": 220.99 }, { "smiles": "C[N+](=C(CC1=CC=CC=C1)N)C.[Cl-]", "cid": 21675, "name": "Compound_21675", "mw": 198.7 }, { "smiles": "C(CCl)N(CCCl)C#N", "cid": 21677, "name": "Compound_21677", "mw": 167.04 }, { "smiles": "C[NH+](C)CCCC(CCC[NH+](C)C)(C1=CC=CC=C1CCC2=CC=CC=C2)O.[Cl-].[Cl-]", "cid": 21678, "name": "Compound_21678", "mw": 455.51 }, { "smiles": "CN(C)CCCC(CCCN(C)C)(C1=CC=CC=C1CCC2=CC=CC=C2)O", "cid": 21679, "name": "Compound_21679", "mw": 382.59 }, { "smiles": "C1(=C(C(=C(C(=C1I)N)I)N)I)C(=O)O", "cid": 21680, "name": "Compound_21680", "mw": 529.84 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CCC[NH+]3C.[Br-]", "cid": 21681, "name": "Compound_21681", "mw": 434.37 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CCCN3C", "cid": 21682, "name": "Compound_21682", "mw": 353.46 }, { "smiles": "CC1=NN(C(=C1)OCC[N+](C)(C)C)C2=CC=CC=C2.[I-]", "cid": 21683, "name": "Compound_21683", "mw": 387.26 }, { "smiles": "CCC(C)C1=C(C(=CC=C1)C(C)CC)O", "cid": 21685, "name": "Compound_21685", "mw": 206.33 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)C(=O)N", "cid": 21686, "name": "Compound_21686", "mw": 179.26 }, { "smiles": "CCSC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 21687, "name": "Compound_21687", "mw": 375.92 }, { "smiles": "C1=CC=C(C=C1)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 21688, "name": "Compound_21688", "mw": 423.97 }, { "smiles": "CSC1=NC(=NC(=N1)C(CCl)(Cl)Cl)C(CCl)(Cl)Cl", "cid": 21689, "name": "Compound_21689", "mw": 389.95 }, { "smiles": "CSC1=NC(=NC(=N1)C(Cl)Cl)C(Cl)Cl", "cid": 21690, "name": "Compound_21690", "mw": 293.01 }, { "smiles": "C1=CC=C(C=C1)CSC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 21691, "name": "Compound_21691", "mw": 437.99 }, { "smiles": "CN1CC(=C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O", "cid": 21692, "name": "Compound_21692", "mw": 268.32 }, { "smiles": "C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CCNC4=CC=CC=C4", "cid": 21693, "name": "Compound_21693", "mw": 449.59 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]", "cid": 21694, "name": "Compound_21694", "mw": 247.25 }, { "smiles": "CC[NH+](CC)CC[N+]1=C(NC2=CC=CC=C21)SC3=CC=C(C=C3)CC(C)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 21695, "name": "Compound_21695", "mw": 839.8 }, { "smiles": "CCC(C)C1=CC=C(C=C1)SC2=[N+](C3=CC=CC=C3N2)CC[NH+](CC)CC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 21697, "name": "Compound_21697", "mw": 839.8 }, { "smiles": "CCCOC(=O)NC1=CC=CC=C1", "cid": 21699, "name": "Compound_21699", "mw": 179.22 }, { "smiles": "CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC", "cid": 21700, "name": "Compound_21700", "mw": 521.05 }, { "smiles": "CC(C)COC(=O)NCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N", "cid": 21701, "name": "Compound_21701", "mw": 767.91 }, { "smiles": "C1=CC=C(C=C1)SCCCl", "cid": 21702, "name": "Compound_21702", "mw": 172.68 }, { "smiles": "C=CS(=O)(=O)C1=CC=C(C=C1)Cl", "cid": 21703, "name": "Compound_21703", "mw": 202.66 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N", "cid": 21704, "name": "Compound_21704", "mw": 267.25 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N", "cid": 21706, "name": "Compound_21706", "mw": 836.39 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C3=NC4=CC=CC=C4OC3=O", "cid": 21707, "name": "Compound_21707", "mw": 262.27 }, { "smiles": "C[NH+](C)CCCOC1=C2CCCCCC2=[NH+]C3=C1C=CC=C3Cl.[Cl-].[Cl-]", "cid": 21709, "name": "Compound_21709", "mw": 405.8 }, { "smiles": "CN(C)CCCOC1=C2CCCCCC2=NC3=C1C=CC=C3Cl", "cid": 21710, "name": "Compound_21710", "mw": 332.88 }, { "smiles": "COC(=O)CCC1=CNC2=CC=CC=C21", "cid": 21711, "name": "Compound_21711", "mw": 203.24 }, { "smiles": "CCCCCCCCCCCC(=O)N1CCCCCC1=O", "cid": 21713, "name": "Compound_21713", "mw": 295.47 }, { "smiles": "C1=CC=C(C=C1)CNC(CC(=O)O)C(=O)O", "cid": 21714, "name": "Compound_21714", "mw": 223.23 }, { "smiles": "CCNC(CC(=O)O)C(=O)O", "cid": 21715, "name": "Compound_21715", "mw": 161.16 }, { "smiles": "CC(=O)C1=CSC=C1O", "cid": 21716, "name": "Compound_21716", "mw": 142.18 }, { "smiles": "CCCCCC(C1=CC=CC=C1)C(=O)O", "cid": 21717, "name": "Compound_21717", "mw": 206.28 }, { "smiles": "CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 21718, "name": "Compound_21718", "mw": 473.57 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=CC(=C1O)C2=CC=CC=C2.Cl", "cid": 21719, "name": "Compound_21719", "mw": 349.86 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=CC(=C1O)C2=CC=CC=C2", "cid": 21720, "name": "Compound_21720", "mw": 313.4 }, { "smiles": "CCOS(=O)(=O)C1=C2C=CC(=CC2=CC(=C1)C(C)(C)C)C(C)(C)C", "cid": 21721, "name": "Compound_21721", "mw": 348.51 }, { "smiles": "CN(C)CCCN1C2=C(CCCCCC2)C3=CC=CC=C31", "cid": 21722, "name": "Compound_21722", "mw": 284.45 }, { "smiles": "CCOCCN(CC1=CC=C(C=C1)CN(CCOCC)C(=O)C(Cl)Cl)C(=O)C(Cl)Cl", "cid": 21723, "name": "Compound_21723", "mw": 502.27 }, { "smiles": "CC[NH+](CC)CCOC(=O)C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC.[Cl-]", "cid": 21724, "name": "Compound_21724", "mw": 407.94 }, { "smiles": "CCN(CC)CCOC(=O)C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC", "cid": 21725, "name": "Compound_21725", "mw": 371.48 }, { "smiles": "CC(CC1=CNC2=C1C=C(C=C2)SCC3=CC=CC=C3)NC", "cid": 21726, "name": "Compound_21726", "mw": 310.47 }, { "smiles": "CC(CC1=CNC2=C1C=C(C=C2)[S+](C)C)[N+](C)(C)C.[I-].[I-]", "cid": 21727, "name": "Compound_21727", "mw": 532.27 }, { "smiles": "CC(CNC)C1=CNC2=C1C=C(C=C2)SC", "cid": 21729, "name": "Compound_21729", "mw": 234.37 }, { "smiles": "CC(C1=CNC2=C1C=C(C=C2)SC)C(C)N(C)C", "cid": 21730, "name": "Compound_21730", "mw": 262.42 }, { "smiles": "CNCCC1=CNC2=C1C=C(C=C2)SC", "cid": 21731, "name": "Compound_21731", "mw": 220.34 }, { "smiles": "C1C2C(CC1(Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 21732, "name": "Compound_21732", "mw": 409.78 }, { "smiles": "CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl)Cl", "cid": 21733, "name": "Compound_21733", "mw": 818.5 }, { "smiles": "CN(C)CCSC1=[NH+]CC[NH2+]1.[Br-].[Br-]", "cid": 21734, "name": "Compound_21734", "mw": 335.11 }, { "smiles": "CN(C)CCSC1=NCCN1", "cid": 21735, "name": "Compound_21735", "mw": 173.28 }, { "smiles": "C1=CC=C2C(=C1)N=CC(=N2)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)C3=NC4=CC=CC=C4N=C3)C(=O)O", "cid": 21737, "name": "Compound_21737", "mw": 552.59 }, { "smiles": "C1=CC=C2C(=C1)N=CC(=N2)C(=O)NCC(=O)O", "cid": 21738, "name": "Compound_21738", "mw": 231.21 }, { "smiles": "CCC(C)[C@@H](C(=O)O)NC(=O)C1=NC2=CC=CC=C2N=C1", "cid": 21739, "name": "Compound_21739", "mw": 287.32 }, { "smiles": "C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)[N+](=O)[O-])C(=O)[O-].[K+]", "cid": 21740, "name": "Compound_21740", "mw": 363.37 }, { "smiles": "C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)[N+](=O)[O-])C(=O)O", "cid": 21741, "name": "Compound_21741", "mw": 325.28 }, { "smiles": "CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)C2=O)C", "cid": 21742, "name": "Compound_21742", "mw": 228.29 }, { "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N", "cid": 21743, "name": "Compound_21743", "mw": 458.52 }, { "smiles": "C(CCCCC(=O)OCCO)CCCC=O", "cid": 21746, "name": "Compound_21746", "mw": 230.3 }, { "smiles": "B1(OC2=C(O1)C=C(C=C2)C(CNC)O)O", "cid": 21748, "name": "Compound_21748", "mw": 209.01 }, { "smiles": "C1=C2C(=CC(=C1Cl)Br)OC(=O)N2", "cid": 21749, "name": "Compound_21749", "mw": 248.46 }, { "smiles": "CCN(C(=O)N)N=CC1=CC=C(O1)[N+](=O)[O-]", "cid": 21750, "name": "Compound_21750", "mw": 226.19 }, { "smiles": "C1=C(C(=O)C(=CN1CC(CO)O)I)I", "cid": 21751, "name": "Compound_21751", "mw": 420.97 }, { "smiles": "C1=C(C(=O)C(=CN1)I)I", "cid": 21752, "name": "Compound_21752", "mw": 346.89 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C(=O)CCl", "cid": 21753, "name": "Compound_21753", "mw": 189.55 }, { "smiles": "CCOC(=O)N(CC(C)Cl)CC(C)Cl", "cid": 21754, "name": "Compound_21754", "mw": 242.15 }, { "smiles": "CC1=C(C=C(C=C1)C(=O)N)C", "cid": 21755, "name": "Compound_21755", "mw": 149.19 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CC3=CC=CC=N3", "cid": 21756, "name": "Compound_21756", "mw": 208.26 }, { "smiles": "C1=C(C(=C(C(=C1F)F)F)F)N", "cid": 21757, "name": "Compound_21757", "mw": 165.09 }, { "smiles": "C1CCOC(C1)N2C=C(C(=NC2=O)N)Br", "cid": 21758, "name": "Compound_21758", "mw": 274.12 }, { "smiles": "CC(CC1=CC=CC=C1)N=CC(Cl)(Cl)Cl", "cid": 21759, "name": "Compound_21759", "mw": 264.58 }, { "smiles": "CN(C)C1CC(C2=CC=CC=C12)C3=CC=CC=C3", "cid": 21760, "name": "Compound_21760", "mw": 237.35 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl.Cl.Cl", "cid": 21761, "name": "Compound_21761", "mw": 372.72 }, { "smiles": "CC(C)S[As](SC(C)C)SC(C)C", "cid": 21763, "name": "Compound_21763", "mw": 300.39 }, { "smiles": "COC1=C2C=[N+](CCC2=CC3=C1OCO3)N4CCC5=CC6=C(C(=C5C4O)OC)OCO6.[Cl-]", "cid": 21766, "name": "Compound_21766", "mw": 462.89 }, { "smiles": "CC(=CCCC(=CC#N)C)C", "cid": 21768, "name": "Compound_21768", "mw": 149.24 }, { "smiles": "C1=CC=C(C=C1)C[NH+]2C=C(C3=CC=CC=C32)CCC4=CC=NC=C4.[Cl-]", "cid": 21769, "name": "Compound_21769", "mw": 348.88 }, { "smiles": "C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)CCC4=CC=NC=C4", "cid": 21770, "name": "Compound_21770", "mw": 312.42 }, { "smiles": "CC(CC1C2=CC=CC=C2CCC3=CC=CC=C13)C[NH+](C)C.[Cl-]", "cid": 21771, "name": "Compound_21771", "mw": 329.91 }, { "smiles": "CC(CC1C2=CC=CC=C2CCC3=CC=CC=C13)CN(C)C", "cid": 21772, "name": "Compound_21772", "mw": 293.45 }, { "smiles": "CCC(C(CC)(C1=CC=CC=C1)O)OC(=O)N", "cid": 21773, "name": "Compound_21773", "mw": 237.3 }, { "smiles": "CCC(C1=CC=CC=C1)(C(C)OC(=O)N)O", "cid": 21774, "name": "Compound_21774", "mw": 223.27 }, { "smiles": "C(CCCN=C=S)CCN=C=S", "cid": 21775, "name": "Compound_21775", "mw": 200.33 }, { "smiles": "CC(CC1=CC=CC=C1)NCCCCl.Cl", "cid": 21776, "name": "Compound_21776", "mw": 248.2 }, { "smiles": "CC(CC1=CC=CC=C1)NCCCCl", "cid": 21777, "name": "Compound_21777", "mw": 211.74 }, { "smiles": "C1(=C(N=C(C(=N1)Cl)N)N)C(=O)NN=C(N)N", "cid": 21778, "name": "Compound_21778", "mw": 244.65 }, { "smiles": "C1=CC=C(C=C1)C2=C3C(=NC(=NC3=NC(=N2)N)N)N", "cid": 21779, "name": "Compound_21779", "mw": 253.27 }, { "smiles": "CC1=CC=C(N1NC(=O)C2=CC=NC=C2)C", "cid": 21780, "name": "Compound_21780", "mw": 215.26 }, { "smiles": "CCCCOC1C(NC(=O)N1)OCCCC", "cid": 21781, "name": "Compound_21781", "mw": 230.31 }, { "smiles": "CCCCC(CC)C1C(=O)N(C(=O)N1)SC(Cl)(Cl)Cl", "cid": 21782, "name": "Compound_21782", "mw": 347.69 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C=CC(=O)N", "cid": 21783, "name": "Compound_21783", "mw": 237.25 }, { "smiles": "CC(C)NCC(C1=CC=CC=C1Cl)O.O.Cl", "cid": 21784, "name": "Compound_21784", "mw": 268.18 }, { "smiles": "C1CC(C(C1)N)C2=CC=CC=C2.Cl", "cid": 21785, "name": "Compound_21785", "mw": 197.71 }, { "smiles": "C1CC(C(C1)N)C2=CC=CC=C2", "cid": 21786, "name": "Compound_21786", "mw": 161.25 }, { "smiles": "C1CCC(CC1)C2(CCCCC2)C(=O)OCC[NH+]3CCCCC3.[Cl-]", "cid": 21787, "name": "Compound_21787", "mw": 357.97 }, { "smiles": "C1CCC(CC1)C2(CCCCC2)C(=O)OCCN3CCCCC3", "cid": 21788, "name": "Compound_21788", "mw": 321.51 }, { "smiles": "CC1C(OCC(=O)N1)C2=CC=CC=C2", "cid": 21789, "name": "Compound_21789", "mw": 191.23 }, { "smiles": "C(C[NH2+]CCCl)[NH3+].[Cl-].[Cl-]", "cid": 21790, "name": "Compound_21790", "mw": 195.52 }, { "smiles": "C(CNCCCl)N", "cid": 21791, "name": "Compound_21791", "mw": 122.6 }, { "smiles": "C1CC2=CC=CC=C2C(=CCCN3CCOCC3)C4=CC=CC=C41", "cid": 21792, "name": "Compound_21792", "mw": 319.45 }, { "smiles": "CCN(CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=O)CC(C)(C)O", "cid": 21793, "name": "Compound_21793", "mw": 384.55 }, { "smiles": "C[C@@H]1C[C@H]2C3C[C@@H](C4=CC(=O)CCC4([C@H]3CCC2([C@H]1C(=O)C)C)C)Cl", "cid": 21794, "name": "Compound_21794", "mw": 362.94 }, { "smiles": "CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I", "cid": 21795, "name": "Compound_21795", "mw": 1309.98 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCC3=CNC4=CC5=C(C=C43)OCO5.C(C(C(=O)O)O)(C(=O)O)O", "cid": 21796, "name": "Compound_21796", "mw": 529.55 }, { "smiles": "CC(CN1CCCC1)C(CC2=CC=CC=C2)(C3=CC=CC=C3)OC(=O)C", "cid": 21797, "name": "Compound_21797", "mw": 351.49 }, { "smiles": "CNC(=O)OC1=CC=CC=C1C(=O)NC2=CC=CC=C2", "cid": 21798, "name": "Compound_21798", "mw": 270.29 }, { "smiles": "COC1=CC=CC2=C(C3=C(CCCCC3)N=C21)N", "cid": 21799, "name": "Compound_21799", "mw": 242.32 }, { "smiles": "CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)OC(=O)CC", "cid": 21800, "name": "Compound_21800", "mw": 504.6 }, { "smiles": "CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].[Ti+4]", "cid": 21801, "name": "Compound_21801", "mw": 340.33 }, { "smiles": "CN1CCCC(C1)CC2=CNC3=CC=CC=C32", "cid": 21802, "name": "Compound_21802", "mw": 228.34 }, { "smiles": "COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl", "cid": 21803, "name": "Compound_21803", "mw": 322.54 }, { "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "cid": 21804, "name": "Compound_21804", "mw": 334.52 }, { "smiles": "COP(=O)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl", "cid": 21805, "name": "Compound_21805", "mw": 306.47 }, { "smiles": "C([C@@H](C(=O)[O-])N)C(=O)[O-].[Na+].[Na+]", "cid": 21806, "name": "Compound_21806", "mw": 177.07 }, { "smiles": "CCC1=NC(=NC(=N1)N)CC", "cid": 21807, "name": "Compound_21807", "mw": 152.2 }, { "smiles": "CC1=CC=C(C=C1)C2=NC(=NC(=N2)N)C3=CC=C(C=C3)C", "cid": 21808, "name": "Compound_21808", "mw": 276.34 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)OC2=NC(=NC(=N2)Cl)Cl", "cid": 21809, "name": "Compound_21809", "mw": 414.29 }, { "smiles": "CC1=CC(=NC(=N1)N)Cl", "cid": 21810, "name": "Compound_21810", "mw": 143.58 }, { "smiles": "C[NH+](C)CCCOC1=C2CCCCCC2=[NH+]C3=C1C=CC(=C3)Cl.[Cl-].[Cl-]", "cid": 21811, "name": "Compound_21811", "mw": 405.8 }, { "smiles": "CN(C)CCCOC1=C2CCCCCC2=NC3=C1C=CC(=C3)Cl", "cid": 21812, "name": "Compound_21812", "mw": 332.88 }, { "smiles": "CCC(C)CCCCCCC(=O)O", "cid": 21813, "name": "Compound_21813", "mw": 186.29 }, { "smiles": "C[NH+](C)CCCOC1=C2CCCCCC2=[NH+]C3=C1C=C(C=C3)Cl.[Cl-].[Cl-]", "cid": 21814, "name": "Compound_21814", "mw": 405.8 }, { "smiles": "CN(C)CCCOC1=C2CCCCCC2=NC3=C1C=C(C=C3)Cl", "cid": 21815, "name": "Compound_21815", "mw": 332.88 }, { "smiles": "CCNC1=NC(=NC(=N1)N)NCC", "cid": 21816, "name": "Compound_21816", "mw": 182.23 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)NC3=CC=CC=C3", "cid": 21817, "name": "Compound_21817", "mw": 278.32 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)N)N(CC)CC", "cid": 21818, "name": "Compound_21818", "mw": 238.34 }, { "smiles": "CCNC1=NC(=NC(=N1)N)N", "cid": 21819, "name": "Compound_21819", "mw": 154.18 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)N", "cid": 21820, "name": "Compound_21820", "mw": 202.22 }, { "smiles": "CNC(=O)C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3", "cid": 21821, "name": "Compound_21821", "mw": 327.77 }, { "smiles": "C1=CC=C(C=C1)C2=C(C(=CC(=C2)Cl)C(=O)NC3=C(C=CC(=C3)Cl)Cl)O", "cid": 21822, "name": "Compound_21822", "mw": 392.67 }, { "smiles": "C1CCN2[C@H](C1)[C@]34CC2C=CC3=CC(=O)O4", "cid": 21823, "name": "Compound_21823", "mw": 217.27 }, { "smiles": "C1C[NH+]=C(N1)C2=CC(=CC(=C2)NC(=O)NC3=CC(=CC(=C3)C4=[NH+]CCN4)C5=[NH+]CCN5)C6=[NH+]CCN6.[Cl-].[Cl-].[Cl-].[Cl-]", "cid": 21824, "name": "Compound_21824", "mw": 630.41 }, { "smiles": "C1CN=C(N1)C2=CC(=CC(=C2)NC(=O)NC3=CC(=CC(=C3)C4=NCCN4)C5=NCCN5)C6=NCCN6", "cid": 21825, "name": "Compound_21825", "mw": 484.57 }, { "smiles": "C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COC(=O)CC(C)(C)C)CCC5=CC(=O)C=C[C@@]53C)F)O", "cid": 21826, "name": "Compound_21826", "mw": 532.65 }, { "smiles": "CCOC1CC1", "cid": 21827, "name": "Compound_21827", "mw": 86.13 }, { "smiles": "CC1SCCS1", "cid": 21828, "name": "Compound_21828", "mw": 120.24 }, { "smiles": "CC1CSC(S1)C2=CC=CC=C2", "cid": 21829, "name": "Compound_21829", "mw": 196.34 }, { "smiles": "C1CSC(S1)C2=CC=CC=C2", "cid": 21830, "name": "Compound_21830", "mw": 182.31 }, { "smiles": "C1CSC(S1)C=CC2=CC=CC=C2", "cid": 21831, "name": "Compound_21831", "mw": 208.35 }, { "smiles": "CCCCCCCC1CCCCC1", "cid": 21832, "name": "Compound_21832", "mw": 182.35 }, { "smiles": "CNC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2Cl", "cid": 21833, "name": "Compound_21833", "mw": 280.15 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C4=CC=CC5=C4C(=CC=C5)C3=O", "cid": 21835, "name": "Compound_21835", "mw": 280.33 }, { "smiles": "CCC=C1CCCC1", "cid": 21836, "name": "Compound_21836", "mw": 110.2 }, { "smiles": "C1COCCN1CN2CCOCC2", "cid": 21839, "name": "Compound_21839", "mw": 186.25 }, { "smiles": "C1C2=CC=CC=C2C(=CCCN)C3=CC=CC=C3O1", "cid": 21840, "name": "Compound_21840", "mw": 251.33 }, { "smiles": "CCN(CC)CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O", "cid": 21841, "name": "Compound_21841", "mw": 473.61 }, { "smiles": "C1=CC=C(C=C1)NC(=O)SCCO", "cid": 21842, "name": "Compound_21842", "mw": 197.26 }, { "smiles": "C=CN1CC1", "cid": 21843, "name": "Compound_21843", "mw": 69.11 }, { "smiles": "C[C@@H]1CC2=C(CCC(=O)C2)[C@@H]3C1[C@@H]4CC[C@](C4(CC3)C)(C#C)O", "cid": 21844, "name": "Compound_21844", "mw": 312.45 }, { "smiles": "C1CN(CCN1)N=O", "cid": 21845, "name": "Compound_21845", "mw": 115.14 }, { "smiles": "C1CN(CCC1C2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4.Cl", "cid": 21846, "name": "Compound_21846", "mw": 398.93 }, { "smiles": "C1CN(CCC1C2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4", "cid": 21847, "name": "Compound_21847", "mw": 362.47 }, { "smiles": "CC1=CC2C(CCC3(C2CC(=C)[C@@]3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C", "cid": 21848, "name": "Compound_21848", "mw": 354.49 }, { "smiles": "CCC(C(CC(C)[NH2+]C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.[Cl-]", "cid": 21849, "name": "Compound_21849", "mw": 375.94 }, { "smiles": "CC(C)(CO)N.CN1C2=C(C(=O)N(C1=O)C)NC=N2", "cid": 21850, "name": "Compound_21850", "mw": 269.31 }, { "smiles": "C(C(Cl)(Cl)Cl)OC(=O)OCC(Cl)(Cl)Cl", "cid": 21851, "name": "Compound_21851", "mw": 324.8 }, { "smiles": "CC(C1OCC(O1)CO)I", "cid": 21852, "name": "Compound_21852", "mw": 258.06 }, { "smiles": "CC1=CC=C(C=C1)C(C)OC(=O)C2(CCC(C2(C)C)C(=O)O)C.C(CO)NCCO", "cid": 21853, "name": "Compound_21853", "mw": 423.55 }, { "smiles": "CC1=CC=C(C=C1)C(C)OC(=O)C2(CCC(C2(C)C)C(=O)O)C", "cid": 21854, "name": "Compound_21854", "mw": 318.41 }, { "smiles": "CC(C1=CC=CC=N1)C2=C(CC3=CC=CC=C32)CCN(C)C", "cid": 21855, "name": "Compound_21855", "mw": 292.43 }, { "smiles": "CC(=O)NC1=NC(=NC(=N1)NC(=O)C)NC(=O)C", "cid": 21856, "name": "Compound_21856", "mw": 252.23 }, { "smiles": "C1(=NC(=NC(=N1)N=[N+]=[N-])N=[N+]=[N-])N=[N+]=[N-]", "cid": 21857, "name": "Compound_21857", "mw": 204.12 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=NC(=NC(=N2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4", "cid": 21858, "name": "Compound_21858", "mw": 438.45 }, { "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)O", "cid": 21859, "name": "Compound_21859", "mw": 284.48 }, { "smiles": "C1=CC=C2C(=C1)C(=C(N2)O)O", "cid": 21860, "name": "Compound_21860", "mw": 149.15 }, { "smiles": "CC(C)C1=CC=C(C=C1)NC2=CC=CC=C2", "cid": 21861, "name": "Compound_21861", "mw": 211.31 }, { "smiles": "COC1=CC=CC(=C1OC)C#N", "cid": 21862, "name": "Compound_21862", "mw": 163.18 }, { "smiles": "C1=COC(=C1)C(=O)NCC(=O)O", "cid": 21863, "name": "Compound_21863", "mw": 169.14 }, { "smiles": "C(=C(C(=O)O)Cl)(C(=C(Cl)Cl)Cl)Cl", "cid": 21864, "name": "Compound_21864", "mw": 270.33 }, { "smiles": "CCOC(=O)NCCCOC(=O)NC1=CC=CC=C1", "cid": 21865, "name": "Compound_21865", "mw": 266.3 }, { "smiles": "CCOC(=O)NCCCOC(=O)N", "cid": 21866, "name": "Compound_21866", "mw": 190.2 }, { "smiles": "CCCCCCCC1(OCC(O1)CO)C", "cid": 21867, "name": "Compound_21867", "mw": 216.32 }, { "smiles": "CCCCCCC1(OCC(O1)CO)C", "cid": 21868, "name": "Compound_21868", "mw": 202.29 }, { "smiles": "CC(C)CC1(OCC(O1)CO)C", "cid": 21869, "name": "Compound_21869", "mw": 174.24 }, { "smiles": "C1COC(O1)C=CC2=CC=CC=C2", "cid": 21870, "name": "Compound_21870", "mw": 176.22 }, { "smiles": "CCCCCC#CC#N", "cid": 21871, "name": "Compound_21871", "mw": 121.18 }, { "smiles": "CCCCCC#CC(=O)O", "cid": 21872, "name": "Compound_21872", "mw": 140.18 }, { "smiles": "C=C=CC1CCCCC1", "cid": 21873, "name": "Compound_21873", "mw": 122.21 }, { "smiles": "CC1=CC(=C(C=C1O)C(C)C)Cl", "cid": 21874, "name": "Compound_21874", "mw": 184.67 }, { "smiles": "C1CC2CCC1CN2CCOC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "cid": 21875, "name": "Compound_21875", "mw": 355.91 }, { "smiles": "C1=NC2=C(N1)C(=NC=N2)NO", "cid": 21876, "name": "Compound_21876", "mw": 151.13 }, { "smiles": "CCOC1=C(C=C(C=C1)CC2=NC(=CC3=CC(=C(C=C32)OC)OC)C)OC.OP(=O)(O)O", "cid": 21877, "name": "Compound_21877", "mw": 465.44 }, { "smiles": "CCOC1=C(C=C(C=C1)CC2=NC(=CC3=CC(=C(C=C32)OC)OC)C)OC", "cid": 21878, "name": "Compound_21878", "mw": 367.45 }, { "smiles": "CC12CCCC[C@@H]1CCC3C2C(CC4(C3CC[C@@H]4N)C)O", "cid": 21879, "name": "Compound_21879", "mw": 291.48 }, { "smiles": "CC(C)(CC1=CC=CC=C1)C(=O)O", "cid": 21880, "name": "Compound_21880", "mw": 178.23 }, { "smiles": "CCC(CC1=CC=CC=C1)C(=O)O", "cid": 21881, "name": "Compound_21881", "mw": 178.23 }, { "smiles": "CCC(CC(=O)O)C1=CC=CC=C1", "cid": 21882, "name": "Compound_21882", "mw": 178.23 }, { "smiles": "CCOC(=O)C=C(C)OP(=O)(OCC)OCC", "cid": 21883, "name": "Compound_21883", "mw": 266.23 }, { "smiles": "CC1=CC2=C(C=C1)OC(=N2)C", "cid": 21884, "name": "Compound_21884", "mw": 147.18 }, { "smiles": "CN(C)C1=CC=CC=N1", "cid": 21885, "name": "Compound_21885", "mw": 122.17 }, { "smiles": "CC1(OCCS1)C", "cid": 21886, "name": "Compound_21886", "mw": 118.2 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=NC4=C2C=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5", "cid": 21887, "name": "Compound_21887", "mw": 448.44 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C=C(C#N)C#N", "cid": 21888, "name": "Compound_21888", "mw": 244.25 }, { "smiles": "CC1(C2=CC=CC=C2C(C1=O)(C)C)C", "cid": 21889, "name": "Compound_21889", "mw": 188.27 }, { "smiles": "CC1COCOC1C2=CC=C(C=C2)OC", "cid": 21890, "name": "Compound_21890", "mw": 208.26 }, { "smiles": "CC1=CC(=C(C(=C1)C)N=NC2=C(C=C(C=C2C)C)C)C", "cid": 21891, "name": "Compound_21891", "mw": 266.39 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)OP(=S)(OCC)OCC", "cid": 21892, "name": "Compound_21892", "mw": 318.33 }, { "smiles": "CC1(SCC(S1)CO)C", "cid": 21893, "name": "Compound_21893", "mw": 164.29 }, { "smiles": "C1COC(=C(C#N)C#N)O1", "cid": 21894, "name": "Compound_21894", "mw": 136.11 }, { "smiles": "C1C(OC(O1)CC2=CC=CC=C2)CO", "cid": 21895, "name": "Compound_21895", "mw": 194.23 }, { "smiles": "CC1(OCC(O1)CO)CC2=CC=CC=C2", "cid": 21896, "name": "Compound_21896", "mw": 208.26 }, { "smiles": "CCCCC1(OCC(O1)CO)CC", "cid": 21897, "name": "Compound_21897", "mw": 188.27 }, { "smiles": "CC(C)C1(OCC(O1)CO)C(C)(C)C", "cid": 21898, "name": "Compound_21898", "mw": 202.29 }, { "smiles": "CCCCC1(OCC(O1)CO)C", "cid": 21899, "name": "Compound_21899", "mw": 174.24 }, { "smiles": "CC1(OCC(O1)CO)C2CCCCC2", "cid": 21900, "name": "Compound_21900", "mw": 200.28 }, { "smiles": "CCCCC1(OCC(O1)CO)CCCC", "cid": 21901, "name": "Compound_21901", "mw": 216.32 }, { "smiles": "CCC1(OCC(O1)CO)CC", "cid": 21902, "name": "Compound_21902", "mw": 160.21 }, { "smiles": "CC(C)CC1(OCC(O1)CO)CC(C)C", "cid": 21903, "name": "Compound_21903", "mw": 216.32 }, { "smiles": "CCC1(OCC(O1)CO)CCC(C)C", "cid": 21904, "name": "Compound_21904", "mw": 202.29 }, { "smiles": "CCCCC(CC)C1OCC(O1)CO", "cid": 21905, "name": "Compound_21905", "mw": 202.29 }, { "smiles": "CN1[C@H](CCC1=O)C2=CN=CC=C2", "cid": 21907, "name": "Compound_21907", "mw": 176.22 }, { "smiles": "CCC1(C(=O)NC(=O)N1C)C2=CC=CC=C2", "cid": 21908, "name": "Compound_21908", "mw": 218.26 }, { "smiles": "CC(C(C1=C(C=CC(=C1)OC)OC)O)NC(C)(C)C.Cl", "cid": 21909, "name": "Compound_21909", "mw": 303.83 }, { "smiles": "C1CN(CCC1C2CCN(CC2)CC3CO3)CC4CO4", "cid": 21910, "name": "Compound_21910", "mw": 280.41 }, { "smiles": "CCCSC1=CC=CC=C1N2CC[NH+](CC2)CCCCCOC(=O)NCC.[Cl-]", "cid": 21911, "name": "Compound_21911", "mw": 430.06 }, { "smiles": "CCCSC1=CC=CC=C1N2CCN(CC2)CCCCCOC(=O)NCC", "cid": 21912, "name": "Compound_21912", "mw": 393.6 }, { "smiles": "C[C@@]1(CCC2(CC[C@@]3(C(=CC(=O)[C@H]4C3(CC[C@@H]5C4(CCC(C5(C)C)OC(=O)CCC(=O)O)C)C)C2C1)C)C)C(=O)O", "cid": 21913, "name": "Compound_21913", "mw": 570.77 }, { "smiles": "C[C@]12CCC3C(C1CC[C@]2(C)O)CCC4=CC5=C(C[C@]34C)C=NN5", "cid": 21914, "name": "Compound_21914", "mw": 326.48 }, { "smiles": "CC(C)(C)C1=CC=CC=C1C(C2=CC=CC=C2)OCC[NH+](C)C.[Cl-]", "cid": 21915, "name": "Compound_21915", "mw": 347.93 }, { "smiles": "CC(C)(C)C1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C", "cid": 21916, "name": "Compound_21916", "mw": 311.47 }, { "smiles": "CC(=O)C1CC(=O)C2C1(CCC3C2CCC4=CC(=O)C=CC34C)C", "cid": 21917, "name": "Compound_21917", "mw": 326.44 }, { "smiles": "C1CN2CCC1CC2CC3=CNC4=CC=CC=C43", "cid": 21918, "name": "Compound_21918", "mw": 240.35 }, { "smiles": "CC(=O)CC(=O)C(=O)O", "cid": 21919, "name": "Compound_21919", "mw": 130.1 }, { "smiles": "C(CN)N.I.I", "cid": 21921, "name": "Compound_21921", "mw": 315.92 }, { "smiles": "C1CCC(CC1)NCCN", "cid": 21922, "name": "Compound_21922", "mw": 142.25 }, { "smiles": "CCCC1OCC(CO1)(CC)[N+](=O)[O-]", "cid": 21923, "name": "Compound_21923", "mw": 203.24 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CC=CC=C3", "cid": 21924, "name": "Compound_21924", "mw": 307.35 }, { "smiles": "CC12CCC3C(C1CCC2OC(=O)CC4=CC=CC=C4)CCC5=CC(=O)CCC35C", "cid": 21925, "name": "Compound_21925", "mw": 406.57 }, { "smiles": "CC(C)[NH2+]CC(C1=CC=C(C=C1)[N+](=O)[O-])O.[Cl-]", "cid": 21926, "name": "Compound_21926", "mw": 260.72 }, { "smiles": "C1=CC=C(C=C1)[Se]Cl", "cid": 21928, "name": "Compound_21928", "mw": 191.52 }, { "smiles": "CC1=C(C(=O)ON1)N=NC2=CC=CC=C2Cl", "cid": 21929, "name": "Compound_21929", "mw": 237.65 }, { "smiles": "CC1=C(C(=O)ON1)N=NC2=CC(=CC=C2)Cl", "cid": 21930, "name": "Compound_21930", "mw": 237.65 }, { "smiles": "CC1=CC2=C(C=C1C)N=C(N2)[N+](=O)[O-]", "cid": 21931, "name": "Compound_21931", "mw": 191.19 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC(=C(C=C1)OCC)F.[Cl-]", "cid": 21932, "name": "Compound_21932", "mw": 319.8 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC(=C(C=C1)OCC)F", "cid": 21933, "name": "Compound_21933", "mw": 283.34 }, { "smiles": "CC[NH+](CC)CCCOC(=O)C1=CC(=C(C=C1)OCC)F.[Cl-]", "cid": 21934, "name": "Compound_21934", "mw": 333.83 }, { "smiles": "CCN(CC)CCCOC(=O)C1=CC(=C(C=C1)OCC)F", "cid": 21935, "name": "Compound_21935", "mw": 297.37 }, { "smiles": "C1=CC=C(C(=C1)C2N=NC(=[NH2+])O2)Cl.[Cl-]", "cid": 21936, "name": "Compound_21936", "mw": 232.07 }, { "smiles": "C1=CC=C(C(=C1)C2N=NC(=N)O2)Cl", "cid": 21937, "name": "Compound_21937", "mw": 195.61 }, { "smiles": "C1=CC(=CC(=C1)C(F)(F)F)C2=NN=C(O2)N", "cid": 21938, "name": "Compound_21938", "mw": 229.16 }, { "smiles": "C1=CC=NC(=C1)C2=NN=C(O2)N", "cid": 21939, "name": "Compound_21939", "mw": 162.15 }, { "smiles": "C1=CC(=CN=C1)C2=NN=C(O2)N", "cid": 21940, "name": "Compound_21940", "mw": 162.15 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO.C(=CC(=O)O)C(=O)O", "cid": 21941, "name": "Compound_21941", "mw": 527.64 }, { "smiles": "CC1=NC2=CC=CC=C2C(=C1)NCCCCCCCCCCNC3=CC(=NC4=CC=CC=C43)C", "cid": 21943, "name": "Compound_21943", "mw": 454.66 }, { "smiles": "CC=CCOC=CC", "cid": 21944, "name": "Compound_21944", "mw": 112.17 }, { "smiles": "C1N2CN3CN1CN(C2)C3.C1=CC=C(C=C1)C(=O)NCC(=O)O", "cid": 21945, "name": "Compound_21945", "mw": 319.37 }, { "smiles": "CC12CC(C3C(C1CCC2(C(=O)COC(=O)CCC(=O)O)O)CCC4=CC(=O)C=CC34C)O.C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO", "cid": 21946, "name": "Compound_21946", "mw": 864.5 }, { "smiles": "CCN(CC)C(=O)C1CC=CCC1C(=O)O.CCN(CC)C(=O)C1CC=CCC1C(=O)O.CN(C)CCNC1=C2C=C(C=CC2=NC=C1)OC", "cid": 21947, "name": "Compound_21947", "mw": 695.9 }, { "smiles": "CCN(CC)C(=O)C1CC=CCC1C(=O)O", "cid": 21948, "name": "Compound_21948", "mw": 225.29 }, { "smiles": "CN(C)CCNC1=C2C=C(C=CC2=NC=C1)OC", "cid": 21949, "name": "Compound_21949", "mw": 245.33 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCCNC2=CC=CC=C2)C3=CC=CC=C3", "cid": 21950, "name": "Compound_21950", "mw": 366.5 }, { "smiles": "COC(=O)C(CS)N.Cl", "cid": 21951, "name": "Compound_21951", "mw": 171.65 }, { "smiles": "C1CNCCN1.C1=C(C(=CC(=C1Cl)Cl)Cl)O.C1=C(C(=CC(=C1Cl)Cl)Cl)O", "cid": 21952, "name": "Compound_21952", "mw": 481.03 }, { "smiles": "C1=CC(=O)NNC1=O.C(CO)NCCO", "cid": 21953, "name": "Compound_21953", "mw": 217.22 }, { "smiles": "C1=CC(=O)NNC1=O", "cid": 21954, "name": "Compound_21954", "mw": 112.09 }, { "smiles": "CCCC[NH2+]CC(C1=CC=C(C=C1)O)O.CCCC[NH2+]CC(C1=CC=C(C=C1)O)O.[O-]S(=O)(=O)[O-]", "cid": 21955, "name": "Compound_21955", "mw": 516.66 }, { "smiles": "CNC(=O)OC1=CC=CC2=C1C=CC=C2O", "cid": 21956, "name": "Compound_21956", "mw": 217.22 }, { "smiles": "C1CCC2(C1)CC(=O)OC2", "cid": 21957, "name": "Compound_21957", "mw": 140.18 }, { "smiles": "CC(=O)C=CC=O", "cid": 21958, "name": "Compound_21958", "mw": 98.1 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2)N)Cl", "cid": 21959, "name": "Compound_21959", "mw": 203.67 }, { "smiles": "CC1=CC(=NC(=N1)N(C)C)Cl", "cid": 21960, "name": "Compound_21960", "mw": 171.63 }, { "smiles": "C1(=C(C(=C(C(=C1F)F)F)F)F)C(C2=C(C(=C(C(=C2F)F)F)F)F)Br", "cid": 21961, "name": "Compound_21961", "mw": 427.03 }, { "smiles": "CCCCC1=C(C=C(C=C1)C)O", "cid": 21962, "name": "Compound_21962", "mw": 164.25 }, { "smiles": "C1=CC2=C3C(=C1)C(=O)C4=CC=CC(=C43)C=C2", "cid": 21963, "name": "Compound_21963", "mw": 204.23 }, { "smiles": "CC(C)(C=CC(=O)OC)O", "cid": 21964, "name": "Compound_21964", "mw": 144.17 }, { "smiles": "CC(C)[NH3+].C1=CC(=C(C=C1Cl)Cl)OCC(=O)[O-]", "cid": 21965, "name": "Compound_21965", "mw": 280.15 }, { "smiles": "C[NH+]1C=NC2=C1C(=O)N(C(=O)N2C)C.[Br-]", "cid": 21966, "name": "Compound_21966", "mw": 275.11 }, { "smiles": "B1(OC(C(O1)C(C(C(=O)[O-])O)O)CO)O.B1(OC(C(O1)C(C(C(=O)[O-])O)O)CO)O.[Ca+2]", "cid": 21969, "name": "Compound_21969", "mw": 481.98 }, { "smiles": "B1(OC(C(O1)C(C(C(=O)O)O)O)CO)O", "cid": 21970, "name": "Compound_21970", "mw": 221.96 }, { "smiles": "C1CCC2C(C1)CCC3C2CCCC3", "cid": 21971, "name": "Compound_21971", "mw": 192.35 }, { "smiles": "C1CCC2C(C1)CC3C2CCCC3", "cid": 21972, "name": "Compound_21972", "mw": 178.32 }, { "smiles": "CC(C)NCC(C1=CC(=C(C=C1)OC)OC)O", "cid": 21973, "name": "Compound_21973", "mw": 239.31 }, { "smiles": "CC1CC23CCC4C(CCCC4(C2CCC1(C3)O)C)(C)C", "cid": 21974, "name": "Compound_21974", "mw": 290.49 }, { "smiles": "CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].C(=O)(N)N.[Ca+2]", "cid": 21975, "name": "Compound_21975", "mw": 458.44 }, { "smiles": "C[C@H]1CC[C@H]2[C@@](C3[C@H]([C@@H]([C@@]4(C(C3C[NH+]2C1)C[C@@]56C4[C@@H](CC7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)O)O)(C)O.[Cl-]", "cid": 21976, "name": "Compound_21976", "mw": 546.1 }, { "smiles": "CCSCN(CCN(CSCC)CSCC)CSCC", "cid": 21978, "name": "Compound_21978", "mw": 356.69 }, { "smiles": "CCCC1(OCC(O1)CO)CCC", "cid": 21979, "name": "Compound_21979", "mw": 188.27 }, { "smiles": "CCCCCC1(OCC(O1)CO)CC", "cid": 21980, "name": "Compound_21980", "mw": 202.29 }, { "smiles": "C1CN(CN1[N+](=O)[O-])[N+](=O)[O-]", "cid": 21981, "name": "Compound_21981", "mw": 162.1 }, { "smiles": "CSC1=NC(=NC(=N1)SC)SC", "cid": 21982, "name": "Compound_21982", "mw": 219.36 }, { "smiles": "CP(=O)(C1=CC=CC=C1)Cl", "cid": 21983, "name": "Compound_21983", "mw": 174.57 }, { "smiles": "C(CN(CC#N)CC#N)N(CC#N)CC#N", "cid": 21984, "name": "Compound_21984", "mw": 216.25 }, { "smiles": "CN(CCN(C)CC#N)CC#N", "cid": 21985, "name": "Compound_21985", "mw": 166.23 }, { "smiles": "C(C#N)NC1=NC(=NC(=N1)Cl)NCC#N", "cid": 21986, "name": "Compound_21986", "mw": 223.63 }, { "smiles": "C(C#N)NC1=NC(=NC(=N1)N)NCC#N", "cid": 21987, "name": "Compound_21987", "mw": 204.2 }, { "smiles": "C1=CC=C(C=C1)C=NC2=CC=CC=C2C(=O)O", "cid": 21988, "name": "Compound_21988", "mw": 225.25 }, { "smiles": "C1CCN(CC1)C(C#N)C2=CC=CC=C2", "cid": 21989, "name": "Compound_21989", "mw": 200.29 }, { "smiles": "C1CCN2CN3CCCCN3CN2C1", "cid": 21990, "name": "Compound_21990", "mw": 196.3 }, { "smiles": "COC1=CC=CC(=C1O)CN=CCC=NCC2=C(C(=CC=C2)OC)O", "cid": 21991, "name": "Compound_21991", "mw": 342.39 }, { "smiles": "CC1(SCCS1)C2=CC=CC=C2", "cid": 21992, "name": "Compound_21992", "mw": 196.34 }, { "smiles": "CCCC1(SCCS1)C2=CC=CC=C2", "cid": 21993, "name": "Compound_21993", "mw": 224.39 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=N2)C=CC3=CC=C(O3)[N+](=O)[O-])C(=O)O", "cid": 21994, "name": "Compound_21994", "mw": 310.27 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)N(C)C", "cid": 21995, "name": "Compound_21995", "mw": 192.31 }, { "smiles": "CC1CC=NN1C", "cid": 21996, "name": "Compound_21996", "mw": 98.15 }, { "smiles": "C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)N.[Cl-]", "cid": 21997, "name": "Compound_21997", "mw": 244.72 }, { "smiles": "C[N+]1=C2C=CC=CC2=CC3=CC=CC=C31.[Cl-]", "cid": 21999, "name": "Compound_21999", "mw": 229.71 }, { "smiles": "COC1=CC=CC2=C1NC3=C(C2=O)CCCCC3", "cid": 22001, "name": "Compound_22001", "mw": 243.31 }, { "smiles": "C1CCC2=C(CC1)NC3=C(C2=O)C=CC=C3Cl", "cid": 22002, "name": "Compound_22002", "mw": 247.72 }, { "smiles": "C1CCC2=C(CC1)NC3=C(C2=O)C=C(C=C3)Cl", "cid": 22003, "name": "Compound_22003", "mw": 247.72 }, { "smiles": "COC1=CC=CC2=C1N=C3CCCCCC3=C2Cl", "cid": 22004, "name": "Compound_22004", "mw": 261.75 }, { "smiles": "CC1=CC2=C(C=C1)N=C3CCCCCC3=C2N", "cid": 22005, "name": "Compound_22005", "mw": 226.32 }, { "smiles": "C1CCC2=C(C3=CC=CC=C3N=C2CC1)N", "cid": 22006, "name": "Compound_22006", "mw": 212.3 }, { "smiles": "COC1=CC2=C(C=C1)N=C3CCCCCC3=C2N", "cid": 22007, "name": "Compound_22007", "mw": 242.32 }, { "smiles": "CC1=C2C(=CC=C1)C(=C3CCCCCC3=N2)N", "cid": 22008, "name": "Compound_22008", "mw": 226.32 }, { "smiles": "C1CCC2=C(CC1)N=C3C(=C2N)C=CC=C3Cl", "cid": 22009, "name": "Compound_22009", "mw": 246.74 }, { "smiles": "CCC1=C2C(=CC=C1)C(=C3CCCCCC3=N2)N", "cid": 22010, "name": "Compound_22010", "mw": 240.35 }, { "smiles": "CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O)C)C)C(C)C", "cid": 22012, "name": "Compound_22012", "mw": 414.72 }, { "smiles": "CC1=CC(=C(C=C1C)C=O)C", "cid": 22013, "name": "Compound_22013", "mw": 148.2 }, { "smiles": "C1CC2=CC3=CC4=CC=CC=C4C=C3C5=CC=CC1=C25", "cid": 22014, "name": "Compound_22014", "mw": 254.33 }, { "smiles": "CC1=CC(=C(C=C1)C)C=O", "cid": 22015, "name": "Compound_22015", "mw": 134.18 }, { "smiles": "COC1=CC(=CC2=C1OCO2)C=O", "cid": 22016, "name": "Compound_22016", "mw": 180.16 }, { "smiles": "CN1CCC(=C(C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CC1", "cid": 22017, "name": "Compound_22017", "mw": 298.82 }, { "smiles": "CCN(CC)CCCN1C2=CC=CC=C2C(=C1C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC", "cid": 22019, "name": "Compound_22019", "mw": 442.6 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C2=C(NC3=CC=CC=C32)C4=CC=C(C=C4)OCCN(CC)CC", "cid": 22020, "name": "Compound_22020", "mw": 499.7 }, { "smiles": "C1CCN(CC1)C2=C3CCCCC3=NC4=CC=CC=C42", "cid": 22021, "name": "Compound_22021", "mw": 266.39 }, { "smiles": "C1CCC2=C(C3=CC=CC=C3N=C2CC1)N4CCCC4", "cid": 22022, "name": "Compound_22022", "mw": 266.39 }, { "smiles": "COC1=C(C=C(C=C1)CCNC2=C3CCCCC3=NC4=CC=CC=C42)OC", "cid": 22023, "name": "Compound_22023", "mw": 362.47 }, { "smiles": "CN1CCN(CC1)C2=C3CCCCCC3=NC4=CC=CC=C42", "cid": 22024, "name": "Compound_22024", "mw": 295.43 }, { "smiles": "C1CCC2=C(C3=CC=CC=C3N=C2CC1)N4CCCCC4", "cid": 22025, "name": "Compound_22025", "mw": 280.41 }, { "smiles": "CCNC1=CC=C(C=C1)SC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 22026, "name": "Compound_22026", "mw": 274.35 }, { "smiles": "C1CN(CCN1)C2=NC3=CC=CC=C3C=C2.C(=CC(=O)O)C(=O)O", "cid": 22027, "name": "Compound_22027", "mw": 329.36 }, { "smiles": "CC(C=C(C1=CC=CS1)C2=CC=CS2)[NH+](C)C.[Cl-]", "cid": 22028, "name": "Compound_22028", "mw": 299.89 }, { "smiles": "CCCCCC(C)[NH2+]C.[Cl-]", "cid": 22029, "name": "Compound_22029", "mw": 165.71 }, { "smiles": "CC(C1=CC=CC=C1)C(C)(C)N", "cid": 22031, "name": "Compound_22031", "mw": 163.26 }, { "smiles": "CC1=NC(=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC)N", "cid": 22032, "name": "Compound_22032", "mw": 331.37 }, { "smiles": "CN1C2=C(C=CC(=C2)Cl)OC1=O", "cid": 22033, "name": "Compound_22033", "mw": 183.59 }, { "smiles": "CCN1C2=C(C=CC(=C2)Cl)OC1=O", "cid": 22034, "name": "Compound_22034", "mw": 197.62 }, { "smiles": "CC1C(=O)NC2=C(O1)C=CC(=C2)Cl", "cid": 22035, "name": "Compound_22035", "mw": 197.62 }, { "smiles": "C(C(C(C(=O)[O-])O)O)(C(C(=O)[O-])O)O.[Ca+2]", "cid": 22036, "name": "Compound_22036", "mw": 248.2 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Ca+2]", "cid": 22037, "name": "Compound_22037", "mw": 895.28 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)O", "cid": 22038, "name": "Compound_22038", "mw": 428.61 }, { "smiles": "C(C(=O)[O-])[S-].[Ca+2]", "cid": 22039, "name": "Compound_22039", "mw": 130.18 }, { "smiles": "C1=CC(=C(C=C1CC(C(=O)O)[NH3+])O)O.[Cl-]", "cid": 22040, "name": "Compound_22040", "mw": 233.65 }, { "smiles": "CCC(=O)OO[N+](=O)[O-]", "cid": 22041, "name": "Compound_22041", "mw": 135.07 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)Br", "cid": 22043, "name": "Compound_22043", "mw": 229.07 }, { "smiles": "C1=CC=C(C=C1)C(C#N)Br", "cid": 22044, "name": "Compound_22044", "mw": 196.05 }, { "smiles": "C1=CC(=C(C=C1Br)C(=O)NO)O", "cid": 22046, "name": "Compound_22046", "mw": 232.03 }, { "smiles": "CC1=CC2=C(C=C1)SC3=CC=CC=C3N=C2N4CCN(CC4)C", "cid": 22047, "name": "Compound_22047", "mw": 323.47 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC", "cid": 22048, "name": "Compound_22048", "mw": 410.73 }, { "smiles": "CCCCCC(C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O", "cid": 22049, "name": "Compound_22049", "mw": 372.37 }, { "smiles": "CC[C@@H](C)NC[C@H](C1=CC2=C(CCCC2)C=C1)O", "cid": 22051, "name": "Compound_22051", "mw": 247.38 }, { "smiles": "CCCCCCCCOC1=C(C=C(C=C1)N)CO", "cid": 22052, "name": "Compound_22052", "mw": 251.37 }, { "smiles": "C[Si](C)(C)OCCN", "cid": 22053, "name": "Compound_22053", "mw": 133.27 }, { "smiles": "CCN1C(=NC2=CC=CC=C21)C", "cid": 22054, "name": "Compound_22054", "mw": 160.22 }, { "smiles": "C1COCCN1CC#N", "cid": 22055, "name": "Compound_22055", "mw": 126.16 }, { "smiles": "CCOC1=C(C=C(C=C1)CC2=[NH+]C(=CC3=CC(=C(C=C32)OC)OC)C)OC.[Cl-]", "cid": 22056, "name": "Compound_22056", "mw": 403.91 }, { "smiles": "CC[N+](C)(C)CCCOC1=CC=C(C=C1)OCCC[N+](C)(C)CC.[I-].[I-]", "cid": 22057, "name": "Compound_22057", "mw": 592.34 }, { "smiles": "CC(=O)N1CCCCCC1", "cid": 22059, "name": "Compound_22059", "mw": 141.21 }, { "smiles": "C=CC(C#N)O", "cid": 22060, "name": "Compound_22060", "mw": 83.09 }, { "smiles": "CC1=CC(=C(C=C1)C(C2=C(C=C(C=C2)C)C)C(Cl)(Cl)Cl)C", "cid": 22061, "name": "Compound_22061", "mw": 341.71 }, { "smiles": "CCCCC(CC)COP(=S)(OCC(CC)CCCC)S", "cid": 22062, "name": "Compound_22062", "mw": 354.56 }, { "smiles": "C1=CSC(=C1)C(=O)N", "cid": 22063, "name": "Compound_22063", "mw": 127.17 }, { "smiles": "C[As+](C)(C)C.[I-]", "cid": 22064, "name": "Compound_22064", "mw": 261.97 }, { "smiles": "C[NH+](CCCCl)CC1=CC=CC=C1.[Cl-]", "cid": 22066, "name": "Compound_22066", "mw": 234.17 }, { "smiles": "CN(CCCCl)CC1=CC=CC=C1", "cid": 22067, "name": "Compound_22067", "mw": 197.71 }, { "smiles": "CC(CC1=CC=CC=C1)C2=CC=CC=C2", "cid": 22068, "name": "Compound_22068", "mw": 196.29 }, { "smiles": "C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I", "cid": 22069, "name": "Compound_22069", "mw": 650.98 }, { "smiles": "C(CCl)S(=O)CCCl", "cid": 22070, "name": "Compound_22070", "mw": 175.08 }, { "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCOC3=C(C=C(C=C3)N)CNC=O", "cid": 22071, "name": "Compound_22071", "mw": 381.43 }, { "smiles": "COC1=CC=CC=C1CC2=CC=CC=C2OC", "cid": 22072, "name": "Compound_22072", "mw": 228.29 }, { "smiles": "C[NH+](C)CC1=CC(=C(C=C1)OC)CC2=C(C=CC(=C2)C[NH+](C)C)OC.[Cl-].[Cl-]", "cid": 22073, "name": "Compound_22073", "mw": 415.41 }, { "smiles": "CN(C)CC1=CC(=C(C=C1)OC)CC2=C(C=CC(=C2)CN(C)C)OC", "cid": 22074, "name": "Compound_22074", "mw": 342.48 }, { "smiles": "CCOP(=O)(OCC)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]", "cid": 22075, "name": "Compound_22075", "mw": 399.4 }, { "smiles": "C1CC2(C(C1(C(=C2Cl)Cl)Cl)Cl)Cl", "cid": 22077, "name": "Compound_22077", "mw": 266.38 }, { "smiles": "CC(C(=O)N)OC1=CC(=CC=C1)Cl", "cid": 22078, "name": "Compound_22078", "mw": 199.64 }, { "smiles": "CCCC1=CC(=NC(=N1)C)OP(=S)(OCC)OCC", "cid": 22079, "name": "Compound_22079", "mw": 304.35 }, { "smiles": "CCN(CC)C(=S)SP(=S)(OC(C)C)OC(C)C", "cid": 22080, "name": "Compound_22080", "mw": 329.49 }, { "smiles": "CCCOP(=S)(OCCC)SC(=S)N(CC)CC.S", "cid": 22081, "name": "Compound_22081", "mw": 363.58 }, { "smiles": "CCCOP(=S)(OCCC)SC(=S)N(CC)CC", "cid": 22082, "name": "Compound_22082", "mw": 329.49 }, { "smiles": "CCS(=O)CSP(=S)(OC(C)C)OC(C)C", "cid": 22083, "name": "Compound_22083", "mw": 304.44 }, { "smiles": "CCCCCC(=O)N(C)C", "cid": 22084, "name": "Compound_22084", "mw": 143.23 }, { "smiles": "CCOC(=O)C(C1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 22085, "name": "Compound_22085", "mw": 420.29 }, { "smiles": "COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)N", "cid": 22086, "name": "Compound_22086", "mw": 213.24 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3O2", "cid": 22087, "name": "Compound_22087", "mw": 225.25 }, { "smiles": "CC[NH+](C)CCC(C1=CC=CC2=CC=CC=C21)(C(C)C)C(=O)O.[Cl-]", "cid": 22088, "name": "Compound_22088", "mw": 349.9 }, { "smiles": "CCN(C)CCC(C1=CC=CC2=CC=CC=C21)(C(C)C)C(=O)O", "cid": 22089, "name": "Compound_22089", "mw": 313.44 }, { "smiles": "C=CC=NNC1=CC=CC=C1", "cid": 22091, "name": "Compound_22091", "mw": 146.19 }, { "smiles": "C[C@]12CCC[C@@](C1CC=C3C2CCC(C3)(C)C=C)(C)C(=O)O", "cid": 22092, "name": "Compound_22092", "mw": 302.46 }, { "smiles": "CCCCCCCCCCCCN=C(N)N.C1=CC=C(C(=C1)C(=O)O)C(=O)O", "cid": 22093, "name": "Compound_22093", "mw": 393.53 }, { "smiles": "CC(C)OC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O", "cid": 22094, "name": "Compound_22094", "mw": 339.22 }, { "smiles": "CCC(=O)OC1=C(C(=O)OC1=O)OC(=O)CC", "cid": 22096, "name": "Compound_22096", "mw": 242.18 }, { "smiles": "C1=CC=C(C=C1)CCC(=O)OC2=C(C(=O)OC2=O)OC(=O)CCC3=CC=CC=C3", "cid": 22097, "name": "Compound_22097", "mw": 394.38 }, { "smiles": "C(CCl)C(=O)OC1=C(C(=O)OC1=O)OC(=O)CCCl", "cid": 22098, "name": "Compound_22098", "mw": 311.07 }, { "smiles": "C1CCC2=C(C3=CC=CC=C3N=C2CC1)N4CCOCC4", "cid": 22099, "name": "Compound_22099", "mw": 282.39 }, { "smiles": "CCOC(=O)NCCSP(=S)(OC)OC", "cid": 22100, "name": "Compound_22100", "mw": 273.32 }, { "smiles": "CC(CC1=CC=C(C=C1)Cl)[NH+](C)CC2=CC=CO2.C1CCC(CC1)NS(=O)(=O)[O-]", "cid": 22101, "name": "Compound_22101", "mw": 443.01 }, { "smiles": "CC(CC1=CC=C(C=C1)Cl)N(C)CC2=CC=CO2", "cid": 22102, "name": "Compound_22102", "mw": 263.77 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)[NH+](C)CC2=CC=CO2.C1CCC(CC1)NS(=O)(=O)[O-]", "cid": 22103, "name": "Compound_22103", "mw": 476.56 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)N(C)CC2=CC=CO2", "cid": 22104, "name": "Compound_22104", "mw": 297.32 }, { "smiles": "CCCCCCCC[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]", "cid": 22105, "name": "Compound_22105", "mw": 482.5 }, { "smiles": "CN(C)CCN1C(=O)CC(SC2=CC=CC=C21)C3=CC=CC=C3", "cid": 22107, "name": "Compound_22107", "mw": 326.47 }, { "smiles": "C1=C(C(=CC(=C1Cl)O)Cl)[N+](=O)[O-]", "cid": 22108, "name": "Compound_22108", "mw": 208.0 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])Br)O", "cid": 22109, "name": "Compound_22109", "mw": 218.01 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=CC(=O)C(=NNC4=CC=C(C5=CC=CC=C54)S(=O)(=O)[O-])C3=O.[Na+].[Na+]", "cid": 22110, "name": "Compound_22110", "mw": 622.55 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)NN=C3C=CC(=O)C(=NNC4=CC=C(C5=CC=CC=C54)S(=O)(=O)O)C3=O", "cid": 22111, "name": "Compound_22111", "mw": 578.58 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C(=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]", "cid": 22112, "name": "Compound_22112", "mw": 706.53 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C(=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O", "cid": 22113, "name": "Compound_22113", "mw": 618.6 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC(=C(C=C3S(=O)(=O)O)Cl)Cl)O", "cid": 22115, "name": "Compound_22115", "mw": 397.24 }, { "smiles": "CC1=C(C=CC(=C1)S(=O)(=O)O)N=NC2=C(C=CC3=CC=CC=C32)O", "cid": 22117, "name": "Compound_22117", "mw": 342.38 }, { "smiles": "CC1=CC(=C(C=C1Cl)N=NC2=C(C=CC3=CC=CC=C32)O)S(=O)(=O)O", "cid": 22119, "name": "Compound_22119", "mw": 376.82 }, { "smiles": "C=CCOP(=S)(OCC=C)S", "cid": 22120, "name": "Compound_22120", "mw": 210.26 }, { "smiles": "CC(C)C1=NC2=CC=CC=C2N1", "cid": 22121, "name": "Compound_22121", "mw": 160.22 }, { "smiles": "CCCCC1=NC2=CC=CC=C2N1", "cid": 22122, "name": "Compound_22122", "mw": 174.25 }, { "smiles": "CCCCCC1=NC2=CC=CC=C2N1", "cid": 22123, "name": "Compound_22123", "mw": 188.27 }, { "smiles": "C[N+]1(CC2CC(C1)C3=CC=CC(=O)N3C2)C.[I-]", "cid": 22124, "name": "Compound_22124", "mw": 346.21 }, { "smiles": "CC[C@H]1C[NH+]2CCC3=CC(=C(C=C3C2CC1C[C@@H]4C5=CC(=C(C=C5CC[NH2+]4)O)OC)OC)OC.[Cl-].[Cl-]", "cid": 22126, "name": "Compound_22126", "mw": 539.54 }, { "smiles": "CC[C@H]1CN2CCC3=CC(=C(C=C3C2CC1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC", "cid": 22127, "name": "Compound_22127", "mw": 466.62 }, { "smiles": "CCC(CO)N", "cid": 22129, "name": "Compound_22129", "mw": 89.14 }, { "smiles": "CC1CCC(C2C1O2)C(C)C", "cid": 22130, "name": "Compound_22130", "mw": 154.25 }, { "smiles": "C1=COC(=C1)[Hg]Cl", "cid": 22131, "name": "Compound_22131", "mw": 303.11 }, { "smiles": "COC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", "cid": 22132, "name": "Compound_22132", "mw": 237.12 }, { "smiles": "C1=C(C=C(C(=C1N)O)Cl)S(=O)(=O)O", "cid": 22133, "name": "Compound_22133", "mw": 223.64 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", "cid": 22134, "name": "Compound_22134", "mw": 502.44 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O", "cid": 22135, "name": "Compound_22135", "mw": 458.47 }, { "smiles": "COC1=CC=CC=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)O)O", "cid": 22137, "name": "Compound_22137", "mw": 358.38 }, { "smiles": "CC1=CC(=C(C=C1)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)O)O)S(=O)(=O)O", "cid": 22139, "name": "Compound_22139", "mw": 386.39 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C=CC4=C3C(=CC=C4)S(=O)(=O)[O-])O.[Na+].[Na+]", "cid": 22140, "name": "Compound_22140", "mw": 502.44 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C=CC4=C3C(=CC=C4)S(=O)(=O)O)O", "cid": 22141, "name": "Compound_22141", "mw": 458.47 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", "cid": 22142, "name": "Compound_22142", "mw": 452.38 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O", "cid": 22143, "name": "Compound_22143", "mw": 408.41 }, { "smiles": "C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)[N+](=O)[O-]", "cid": 22144, "name": "Compound_22144", "mw": 373.35 }, { "smiles": "CC1=CC=C(C=C1)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O", "cid": 22145, "name": "Compound_22145", "mw": 342.38 }, { "smiles": "CC1=CC(=C(C(=C1)CCl)O)CCl", "cid": 22146, "name": "Compound_22146", "mw": 205.08 }, { "smiles": "C1C(SCS1)CO", "cid": 22147, "name": "Compound_22147", "mw": 136.24 }, { "smiles": "CC1CSC(S1)(C)C", "cid": 22148, "name": "Compound_22148", "mw": 148.3 }, { "smiles": "COC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)[N+](=O)[O-])C3=CC=C(C=C3)OCCN4CCCC4.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 22149, "name": "Compound_22149", "mw": 636.65 }, { "smiles": "COC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)[N+](=O)[O-])C3=CC=C(C=C3)OCCN4CCCC4", "cid": 22150, "name": "Compound_22150", "mw": 444.53 }, { "smiles": "CCN(CC)C1=CC(=C(C=C1)C(=C2C=CC(=[N+](CC)CC3=CC(=CC=C3)S(=O)(=O)[O-])C=C2)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)[O-])C.[Na+]", "cid": 22151, "name": "Compound_22151", "mw": 775.97 }, { "smiles": "CC1=CC(=C(C=C1)OC)N=NC2=C(C=C3C=CC(=CC3=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", "cid": 22154, "name": "Compound_22154", "mw": 496.43 }, { "smiles": "CC1=CC(=C(C=C1)OC)N=NC2=C(C=C3C=CC(=CC3=C2O)S(=O)(=O)O)S(=O)(=O)O", "cid": 22155, "name": "Compound_22155", "mw": 452.47 }, { "smiles": "CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=CC=C43)OC)OC", "cid": 22156, "name": "Compound_22156", "mw": 295.38 }, { "smiles": "C1=CC2=C3C(=C1)C4=C(C3=CC=C2)C=C(C=C4)N", "cid": 22157, "name": "Compound_22157", "mw": 217.27 }, { "smiles": "CCOC(=O)C(C(=O)C)N=NC1=CC=CC(=C1)C", "cid": 22158, "name": "Compound_22158", "mw": 248.28 }, { "smiles": "CCOC(=O)C(C(=O)C)N=NC1=CC=C(C=C1)C", "cid": 22159, "name": "Compound_22159", "mw": 248.28 }, { "smiles": "CCOC(=O)C(C(=O)C)N=NC1=CC(=CC=C1)Cl", "cid": 22160, "name": "Compound_22160", "mw": 268.7 }, { "smiles": "CCOC(=O)C(C(=O)C)N=NC1=CC=C(C=C1)Cl", "cid": 22161, "name": "Compound_22161", "mw": 268.7 }, { "smiles": "CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O.Cl", "cid": 22162, "name": "Compound_22162", "mw": 327.85 }, { "smiles": "CCOC(C)CC(OCC)OCC", "cid": 22163, "name": "Compound_22163", "mw": 190.28 }, { "smiles": "CCOP(=S)([O-])OCC.[K+]", "cid": 22164, "name": "Compound_22164", "mw": 208.26 }, { "smiles": "C1=CC=C(C=C1)CCNC(CC(=O)O)C(=O)O", "cid": 22165, "name": "Compound_22165", "mw": 237.25 }, { "smiles": "CC1=CC(=C(C=C1)C)C(C[NH2+]C(C)C)O.CC1=CC(=C(C=C1)C)C(C[NH2+]C(C)C)O.[O-]S(=O)(=O)[O-]", "cid": 22167, "name": "Compound_22167", "mw": 512.71 }, { "smiles": "CC1=CC(=C(C=C1)C)C(CNC(C)C)O", "cid": 22168, "name": "Compound_22168", "mw": 207.32 }, { "smiles": "CCCOC1=C(C=C(C=C1)C(=O)OCC[NH+](CC)CC)N.[Cl-]", "cid": 22169, "name": "Compound_22169", "mw": 330.86 }, { "smiles": "C=CCCCCCCCCC=C", "cid": 22170, "name": "Compound_22170", "mw": 166.31 }, { "smiles": "CC(CSC1=CC=CC=C1)NCCO", "cid": 22171, "name": "Compound_22171", "mw": 211.33 }, { "smiles": "CC(=O)COC", "cid": 22172, "name": "Compound_22172", "mw": 88.11 }, { "smiles": "CN(C)C1=CC=C(C=C1)O.Cl", "cid": 22173, "name": "Compound_22173", "mw": 173.64 }, { "smiles": "CN(C)C1=CC=C(C=C1)O", "cid": 22174, "name": "Compound_22174", "mw": 137.18 }, { "smiles": "COC1=C(C=C(C=C1)CC2=[NH+]CCC3=CC(=C(C=C32)OC)OC)OC.[Cl-]", "cid": 22175, "name": "Compound_22175", "mw": 377.87 }, { "smiles": "COC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC)OC)OC", "cid": 22176, "name": "Compound_22176", "mw": 341.41 }, { "smiles": "CC1CC2=CC(=C(C=C2C=[NH+]1)OC)OC.[Cl-]", "cid": 22177, "name": "Compound_22177", "mw": 241.72 }, { "smiles": "CC1CC2=CC(=C(C=C2C=N1)OC)OC", "cid": 22178, "name": "Compound_22178", "mw": 205.26 }, { "smiles": "COC1=C(C=C2C[C@H]3C4=C(C2=C1)C(=C(C=C4CCN3)O)OC)O", "cid": 22179, "name": "Compound_22179", "mw": 313.35 }, { "smiles": "CCCC[NH+](CCCC)CCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 22180, "name": "Compound_22180", "mw": 342.91 }, { "smiles": "C[NH+]1C=NC2=C1C(=O)N(C(=O)N2C)C.[Cl-]", "cid": 22181, "name": "Compound_22181", "mw": 230.66 }, { "smiles": "CC[NH+](CC)CC[NH2+]C(C1=CC=CC=C1)C(=O)OCCC(C)C.[Cl-].[Cl-]", "cid": 22182, "name": "Compound_22182", "mw": 393.4 }, { "smiles": "CCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl", "cid": 22184, "name": "Compound_22184", "mw": 359.88 }, { "smiles": "C1CC2CCN3C2C(C1)C4CC(=O)OCC4CC3", "cid": 22185, "name": "Compound_22185", "mw": 249.35 }, { "smiles": "C1CCC(CC1)NS(=O)(=O)[O-].C1CCC(CC1)NS(=O)(=O)[O-].O.O.[Ca+2]", "cid": 22186, "name": "Compound_22186", "mw": 432.57 }, { "smiles": "CCC(C(C1=CC=CC=C1)O)N", "cid": 22187, "name": "Compound_22187", "mw": 165.24 }, { "smiles": "CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl", "cid": 22188, "name": "Compound_22188", "mw": 216.67 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OC(=O)CCl", "cid": 22189, "name": "Compound_22189", "mw": 273.93 }, { "smiles": "C[Hg].C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O", "cid": 22190, "name": "Compound_22190", "mw": 481.96 }, { "smiles": "C[Hg]N1C(=O)C2C(C1=O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 22191, "name": "Compound_22191", "mw": 584.46 }, { "smiles": "CCCCOC(=S)SCC1=CC=CC=C1", "cid": 22192, "name": "Compound_22192", "mw": 240.39 }, { "smiles": "CN(C1=CC=CC2=CC=CC=C21)C(=O)CF", "cid": 22194, "name": "Compound_22194", "mw": 217.24 }, { "smiles": "COCC1=CC=CC2=CC=CC=C21", "cid": 22195, "name": "Compound_22195", "mw": 172.23 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C2=CC=C(O2)[N+](=O)[O-]", "cid": 22196, "name": "Compound_22196", "mw": 224.13 }, { "smiles": "CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Fe+2]", "cid": 22197, "name": "Compound_22197", "mw": 233.98 }, { "smiles": "C1CCCN(CC1)N", "cid": 22198, "name": "Compound_22198", "mw": 114.19 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCC", "cid": 22199, "name": "Compound_22199", "mw": 368.65 }, { "smiles": "CCCCCCCCCCCCCNCCCCCCCCCCCCC", "cid": 22200, "name": "Compound_22200", "mw": 381.73 }, { "smiles": "CC1=NC=CN=C1C", "cid": 22201, "name": "Compound_22201", "mw": 108.14 }, { "smiles": "CCCCCCC(C)CC", "cid": 22202, "name": "Compound_22202", "mw": 142.29 }, { "smiles": "CN(C)CCCOC1=CC=CC2=C1OC(=O)C(=C2)C3=CC=NC=C3", "cid": 22203, "name": "Compound_22203", "mw": 324.38 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCN2CCN(CC2)C3=CC=CC=C3.Cl.Cl", "cid": 22204, "name": "Compound_22204", "mw": 501.45 }, { "smiles": "CCC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC", "cid": 22205, "name": "Compound_22205", "mw": 300.44 }, { "smiles": "CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C", "cid": 22206, "name": "Compound_22206", "mw": 229.72 }, { "smiles": "CCC(C)CCCCCCCCCCCCC(=O)O", "cid": 22207, "name": "Compound_22207", "mw": 270.46 }, { "smiles": "C1=CNC(=O)N1", "cid": 22208, "name": "Compound_22208", "mw": 84.08 }, { "smiles": "CCCCCCCCCC1=NC(=NC(=N1)N)N", "cid": 22209, "name": "Compound_22209", "mw": 237.35 }, { "smiles": "CCCCOC(CCC)OCCCC", "cid": 22210, "name": "Compound_22210", "mw": 202.34 }, { "smiles": "C1=CC=C(C=C1)NNC(=O)OCCCl", "cid": 22211, "name": "Compound_22211", "mw": 214.65 }, { "smiles": "CO[Si](CCl)(OC)OC", "cid": 22212, "name": "Compound_22212", "mw": 170.67 }, { "smiles": "CCCCCCOCC1CO1", "cid": 22213, "name": "Compound_22213", "mw": 158.24 }, { "smiles": "C1COCCN1CCOC(C2=CC=CC=C2)C3=CC=CC=C3.Cl", "cid": 22214, "name": "Compound_22214", "mw": 333.86 }, { "smiles": "C1COCCN1CCOC(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 22215, "name": "Compound_22215", "mw": 297.4 }, { "smiles": "C1=NNC(=C1Br)Br", "cid": 22216, "name": "Compound_22216", "mw": 225.87 }, { "smiles": "CCCCCC(CCC)O", "cid": 22217, "name": "Compound_22217", "mw": 144.26 }, { "smiles": "CCC(C)(C)CCC=O", "cid": 22218, "name": "Compound_22218", "mw": 128.21 }, { "smiles": "C1=CC(=CC=C1C(=O)NN)Br", "cid": 22219, "name": "Compound_22219", "mw": 215.05 }, { "smiles": "CCOC(=O)CCCCCCCCCCC1=CC=C(C=C1)I", "cid": 22220, "name": "Compound_22220", "mw": 416.34 }, { "smiles": "CCOC1=C(C=C(C=C1)C(=O)NCC2=CC=C(C=C2)OCCNC)OCC", "cid": 22221, "name": "Compound_22221", "mw": 372.47 }, { "smiles": "COC(=O)CO[NH3+].[Cl-]", "cid": 22222, "name": "Compound_22222", "mw": 141.55 }, { "smiles": "COC(=O)CON", "cid": 22223, "name": "Compound_22223", "mw": 105.09 }, { "smiles": "CC1=NC(=NC(=N1)NCCCO)NCCCO", "cid": 22224, "name": "Compound_22224", "mw": 241.29 }, { "smiles": "CC1=NC(=NC(=N1)NCCO)NCCO", "cid": 22225, "name": "Compound_22225", "mw": 213.24 }, { "smiles": "C[C@@H]1C[C@@H]2[C@H](C[C@@H]3[C@H]1C=CC3=O)C(=C)C(=O)O2", "cid": 22226, "name": "Compound_22226", "mw": 232.28 }, { "smiles": "C[C@@H]1CC[C@H](CC1=O)C(=C)C", "cid": 22227, "name": "Compound_22227", "mw": 152.24 }, { "smiles": "C=CC1C[NH+]2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O.C=CC1C[NH+]2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O.[O-]S(=O)(=O)[O-]", "cid": 22228, "name": "Compound_22228", "mw": 686.88 }, { "smiles": "C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O", "cid": 22230, "name": "Compound_22230", "mw": 210.14 }, { "smiles": "C1=CC=C(C=C1)C2=CC3=C(C4=CC=CC=C4N=C3C=C2)N", "cid": 22231, "name": "Compound_22231", "mw": 270.33 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(C2(O)O)(C3(C(=O)C4=CC=CC=C4C3(O)O)O)O", "cid": 22232, "name": "Compound_22232", "mw": 358.3 }, { "smiles": "C(COC(=O)N)OCCOC(=O)N", "cid": 22233, "name": "Compound_22233", "mw": 192.17 }, { "smiles": "CC(CCOC(=O)N)OC(=O)N", "cid": 22234, "name": "Compound_22234", "mw": 176.17 }, { "smiles": "CC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC", "cid": 22235, "name": "Compound_22235", "mw": 299.47 }, { "smiles": "CCOP(=O)(C(C(Cl)(Cl)Cl)OC(=O)C)OCC", "cid": 22236, "name": "Compound_22236", "mw": 327.53 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2Cl", "cid": 22237, "name": "Compound_22237", "mw": 230.69 }, { "smiles": "CC=CCS", "cid": 22238, "name": "Compound_22238", "mw": 88.17 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)C#N", "cid": 22239, "name": "Compound_22239", "mw": 221.21 }, { "smiles": "CC12CC3C(C(=C)C1CCC([C@H]2O)O)C(=C)C(=O)O3", "cid": 22240, "name": "Compound_22240", "mw": 264.32 }, { "smiles": "CCN(CC)CC(=O)NN=CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2", "cid": 22241, "name": "Compound_22241", "mw": 337.42 }, { "smiles": "C1=CC=C(C=C1)C(C(C2=CC=CC=C2)O)[NH3+].[Cl-]", "cid": 22242, "name": "Compound_22242", "mw": 249.74 }, { "smiles": "C1=CC=C(C=C1)C(C(C2=CC=CC=C2)O)N", "cid": 22243, "name": "Compound_22243", "mw": 213.28 }, { "smiles": "C1=CC=C2C=C(C(=CC2=C1)C(=O)O)N", "cid": 22244, "name": "Compound_22244", "mw": 187.2 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2O)[NH3+].[Cl-]", "cid": 22245, "name": "Compound_22245", "mw": 195.65 }, { "smiles": "C[N+]1(CCCC1C2=CN=CC=C2)C.[I-]", "cid": 22246, "name": "Compound_22246", "mw": 304.18 }, { "smiles": "CC1(CNC1)C2=CC=CC=C2", "cid": 22249, "name": "Compound_22249", "mw": 147.22 }, { "smiles": "CNC1=CC=C(C=C1)OC", "cid": 22250, "name": "Compound_22250", "mw": 137.18 }, { "smiles": "C1CC2=CC=CC=C2SC1C3=CC=CC=C3", "cid": 22251, "name": "Compound_22251", "mw": 226.34 }, { "smiles": "CCCC1=NC(=NC(=N1)N)N", "cid": 22252, "name": "Compound_22252", "mw": 153.19 }, { "smiles": "C([C@@H]([C@H](C(=O)CO)O)O)O", "cid": 22253, "name": "Compound_22253", "mw": 150.13 }, { "smiles": "C1=CC=C(C=C1)C(C(C2=CC=CC=C2)Cl)Cl", "cid": 22254, "name": "Compound_22254", "mw": 251.16 }, { "smiles": "CC[Hg+].C1=CC(=CC=C1OS(=O)[O-])[S-].[Na+]", "cid": 22255, "name": "Compound_22255", "mw": 440.87 }, { "smiles": "C1=CC(=CC=C1OS(=O)O)S", "cid": 22256, "name": "Compound_22256", "mw": 190.25 }, { "smiles": "CN1CC[C@]23[C@@H]4[C@@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4", "cid": 22258, "name": "Compound_22258", "mw": 299.37 }, { "smiles": "CCCCCCC1CC1CCCCCCCCCC(=O)N", "cid": 22259, "name": "Compound_22259", "mw": 295.51 }, { "smiles": "CC[NH+](CCCl)C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 22260, "name": "Compound_22260", "mw": 310.27 }, { "smiles": "CCN(CCCl)C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 22261, "name": "Compound_22261", "mw": 273.81 }, { "smiles": "CC(C)N(CCC(C1=CC=CC=C1)C2=CC=CC=C2)C(C)C", "cid": 22262, "name": "Compound_22262", "mw": 295.47 }, { "smiles": "CN(C)CC(CN(C)C)O", "cid": 22263, "name": "Compound_22263", "mw": 146.23 }, { "smiles": "CCCC[Sn]CCCC.CCCC[Sn]CCCC.CC(=O)O.CC(=O)O.O", "cid": 22264, "name": "Compound_22264", "mw": 604.01 }, { "smiles": "CC(C(C1=CC(=CC=C1)O)O)[NH3+].[Cl-]", "cid": 22265, "name": "Compound_22265", "mw": 203.67 }, { "smiles": "CCC(=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl", "cid": 22266, "name": "Compound_22266", "mw": 345.91 }, { "smiles": "CCC(=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 22267, "name": "Compound_22267", "mw": 309.45 }, { "smiles": "CC[NH+](CC)CCSC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 22270, "name": "Compound_22270", "mw": 288.84 }, { "smiles": "CCCCN(CCCC)CC1C2=C(C(=C(C=C2C(=O)O1)O)O)O.Cl", "cid": 22271, "name": "Compound_22271", "mw": 359.85 }, { "smiles": "CCCCN(CCCC)CC1C2=C(C(=C(C=C2C(=O)O1)O)O)O", "cid": 22272, "name": "Compound_22272", "mw": 323.39 }, { "smiles": "C[As](=O)(C)[O-].C[As](=O)(C)[O-].C[As](=O)(C)[O-].[Fe+3]", "cid": 22273, "name": "Compound_22273", "mw": 466.82 }, { "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Mn+3]", "cid": 22274, "name": "Compound_22274", "mw": 244.04 }, { "smiles": "CC(CNC)C1=CC=CC=C1.Cl", "cid": 22275, "name": "Compound_22275", "mw": 185.7 }, { "smiles": "CC(CNC)C1=CC=CC=C1", "cid": 22276, "name": "Compound_22276", "mw": 149.24 }, { "smiles": "CC1=C(C=C(C=C1)C=O)C", "cid": 22278, "name": "Compound_22278", "mw": 134.18 }, { "smiles": "CC(=NO)C1=CN=CC=C1", "cid": 22279, "name": "Compound_22279", "mw": 136.15 }, { "smiles": "CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)CC4=CC=CC=C4.[Cl-]", "cid": 22280, "name": "Compound_22280", "mw": 484.09 }, { "smiles": "C=CCOCC(COC(=O)C=CC(=O)OCC(COCC=C)O)O", "cid": 22282, "name": "Compound_22282", "mw": 344.36 }, { "smiles": "CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O", "cid": 22283, "name": "Compound_22283", "mw": 322.4 }, { "smiles": "CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4O)OC", "cid": 22284, "name": "Compound_22284", "mw": 300.4 }, { "smiles": "CCC1=C(C=C(C=C1)C(=O)O)N(CCCl)CCCl", "cid": 22285, "name": "Compound_22285", "mw": 290.19 }, { "smiles": "CC12CCC3C(C1CC[C@]2(C#C)O)CCC4=C3C[C@](CC4)(C#C)O", "cid": 22286, "name": "Compound_22286", "mw": 324.46 }, { "smiles": "C1CN(CCN1CCOCCOC(=O)C2=CC3=CC=CC=C3C(=C2O)CC4=C(C(=CC5=CC=CC=C54)C(=O)O)O)C(C6=CC=CC=C6)C7=CC=C(C=C7)Cl", "cid": 22287, "name": "Compound_22287", "mw": 745.27 }, { "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C(C(=O)C)N=NC3=C(C=C(C=C3)Cl)Cl)C)NC(=O)C(C(=O)C)N=NC4=C(C=C(C=C4)Cl)Cl", "cid": 22288, "name": "Compound_22288", "mw": 726.45 }, { "smiles": "C1=C(C=C(C=C1Cl)Cl)C(=O)N", "cid": 22289, "name": "Compound_22289", "mw": 190.03 }, { "smiles": "C1=CC(=C(C=C1Cl)C(=O)N)Cl", "cid": 22290, "name": "Compound_22290", "mw": 190.03 }, { "smiles": "CCCCC(CC)CN1CC2(CN(CN2C1)CC(CC)CCCC)C", "cid": 22291, "name": "Compound_22291", "mw": 351.62 }, { "smiles": "C(=C[Hg]Cl)Cl", "cid": 22293, "name": "Compound_22293", "mw": 297.53 }, { "smiles": "C1COCOCO1", "cid": 22294, "name": "Compound_22294", "mw": 104.1 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)O.CCN", "cid": 22295, "name": "Compound_22295", "mw": 327.55 }, { "smiles": "CC(CCC=C(C)C)NC.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 22296, "name": "Compound_22296", "mw": 291.34 }, { "smiles": "CC(CCC=C(C)C)NC", "cid": 22297, "name": "Compound_22297", "mw": 141.26 }, { "smiles": "C1CNCCC1C(=O)O.Cl", "cid": 22298, "name": "Compound_22298", "mw": 165.62 }, { "smiles": "CC(C)CCCC(C)[NH3+].[Cl-]", "cid": 22299, "name": "Compound_22299", "mw": 165.71 }, { "smiles": "C[NH+]1CCC2=CC3=C(C=C2C1)OCO3.[Cl-]", "cid": 22300, "name": "Compound_22300", "mw": 227.69 }, { "smiles": "CN1CCC2=CC3=C(C=C2C1)OCO3", "cid": 22301, "name": "Compound_22301", "mw": 191.23 }, { "smiles": "C[NH2+]CC(C1=CC=C(C=C1)O)O.[Cl-]", "cid": 22302, "name": "Compound_22302", "mw": 203.67 }, { "smiles": "CC(=CCCC(C)(C)O)C=C", "cid": 22303, "name": "Compound_22303", "mw": 154.25 }, { "smiles": "CCCCOC1=C(C=CC(=C1)C(=O)OCC[NH+](CC)CC)N.[Cl-]", "cid": 22304, "name": "Compound_22304", "mw": 344.88 }, { "smiles": "CC(C)[NH+](CCOC(=O)C1=CC=C(C=C1)N)C(C)C.[Cl-]", "cid": 22305, "name": "Compound_22305", "mw": 300.83 }, { "smiles": "CC(C)N(CCOC(=O)C1=CC=C(C=C1)N)C(C)C", "cid": 22306, "name": "Compound_22306", "mw": 264.37 }, { "smiles": "CC[C@H](C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C", "cid": 22308, "name": "Compound_22308", "mw": 353.51 }, { "smiles": "CC1(CCC(O1)C(C)(C)O)C=C", "cid": 22310, "name": "Compound_22310", "mw": 170.25 }, { "smiles": "CC1=CCC(CC1)C(=C)C", "cid": 22311, "name": "Compound_22311", "mw": 136.24 }, { "smiles": "CC[NH+](CC)CC[N+]1=C(NC2=CC=CC=C21)SC3=CC=C(C=C3)C(C)(C)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 22313, "name": "Compound_22313", "mw": 839.8 }, { "smiles": "CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)OC(=O)C)O)C)C", "cid": 22315, "name": "Compound_22315", "mw": 474.59 }, { "smiles": "C(C(=O)O)N.Cl", "cid": 22316, "name": "Compound_22316", "mw": 111.53 }, { "smiles": "C(C(C(=O)[O-])[S-])C(=O)[O-].[Na+].[Na+].[Au+]", "cid": 22318, "name": "Compound_22318", "mw": 390.08 }, { "smiles": "CC12CCC(=O)C=C1CCC3C2C(CC4(C3CC[C@@]4(C(=O)COP(=O)([O-])[O-])O)C)O.[Na+].[Na+]", "cid": 22319, "name": "Compound_22319", "mw": 486.41 }, { "smiles": "CC(=C)CN(C)C", "cid": 22320, "name": "Compound_22320", "mw": 99.18 }, { "smiles": "COC(=O)CCCl", "cid": 22321, "name": "Compound_22321", "mw": 122.55 }, { "smiles": "CC(C)[NH2+]C(=NC(=NC1=CC(=C(C=C1)Cl)Cl)N)N.[Cl-]", "cid": 22322, "name": "Compound_22322", "mw": 324.64 }, { "smiles": "CC(C)N=C(N)N=C(N)NC1=CC(=C(C=C1)Cl)Cl", "cid": 22323, "name": "Compound_22323", "mw": 288.18 }, { "smiles": "CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.O.[Cl-]", "cid": 22324, "name": "Compound_22324", "mw": 358.01 }, { "smiles": "C1CCC23CCC2(C3)CC1", "cid": 22325, "name": "Compound_22325", "mw": 136.24 }, { "smiles": "CC(=O)C1CCCC1", "cid": 22326, "name": "Compound_22326", "mw": 112.17 }, { "smiles": "CCCCCCCCCCCCCC1CCCCC1", "cid": 22327, "name": "Compound_22327", "mw": 266.51 }, { "smiles": "CCCCCCCCCCCCCCCC1CCCCC1", "cid": 22328, "name": "Compound_22328", "mw": 294.57 }, { "smiles": "CC1SCCCS1", "cid": 22329, "name": "Compound_22329", "mw": 134.27 }, { "smiles": "CC1C=CCS1(=O)=O", "cid": 22330, "name": "Compound_22330", "mw": 132.18 }, { "smiles": "CC1(SCC(S1)CCl)C", "cid": 22331, "name": "Compound_22331", "mw": 182.74 }, { "smiles": "CC1(SCCS1)C", "cid": 22332, "name": "Compound_22332", "mw": 134.27 }, { "smiles": "CCC1(SCCS1)C", "cid": 22333, "name": "Compound_22333", "mw": 148.3 }, { "smiles": "CCC1(SCCS1)C2=CC=CC=C2", "cid": 22334, "name": "Compound_22334", "mw": 210.37 }, { "smiles": "C1CSC(S1)C2=CC=CO2", "cid": 22335, "name": "Compound_22335", "mw": 172.27 }, { "smiles": "CC[NH+](CC)CCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3.[Cl-]", "cid": 22336, "name": "Compound_22336", "mw": 345.87 }, { "smiles": "CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C", "cid": 22338, "name": "Compound_22338", "mw": 499.71 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC=NC=C1", "cid": 22339, "name": "Compound_22339", "mw": 221.3 }, { "smiles": "C(C#N)[NH3+].[Cl-]", "cid": 22340, "name": "Compound_22340", "mw": 92.53 }, { "smiles": "CC(C)NNC(=O)C1=CC=NC=C1.Cl.Cl", "cid": 22341, "name": "Compound_22341", "mw": 252.15 }, { "smiles": "CCOCC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O", "cid": 22342, "name": "Compound_22342", "mw": 311.21 }, { "smiles": "CC1C(=O)N(C(=S)S1)C2=CC=C(C=C2)Cl", "cid": 22343, "name": "Compound_22343", "mw": 257.77 }, { "smiles": "C1(=C(SC(=C1Cl)Cl)Cl)Cl", "cid": 22344, "name": "Compound_22344", "mw": 221.92 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C=C(C#N)C(=O)O", "cid": 22345, "name": "Compound_22345", "mw": 242.06 }, { "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O)C=O)O", "cid": 22346, "name": "Compound_22346", "mw": 566.64 }, { "smiles": "C1=CC=C(C=C1)N=NC(C#N)C#N", "cid": 22347, "name": "Compound_22347", "mw": 170.17 }, { "smiles": "C1=CC=C(C(=C1)N=NC(C#N)C#N)Cl", "cid": 22348, "name": "Compound_22348", "mw": 204.62 }, { "smiles": "C1=CC(=CC=C1N=NC(C#N)C#N)I", "cid": 22349, "name": "Compound_22349", "mw": 296.07 }, { "smiles": "CCOC1=CC=C(C=C1)N=NC(C#N)C#N", "cid": 22350, "name": "Compound_22350", "mw": 214.23 }, { "smiles": "CC1=C(C=CC(=C1)Br)N=NC(C#N)C#N", "cid": 22351, "name": "Compound_22351", "mw": 263.1 }, { "smiles": "CC1=C(C=CC(=C1)I)N=NC(C#N)C#N", "cid": 22352, "name": "Compound_22352", "mw": 310.1 }, { "smiles": "CC1=C(C=CC(=C1)N=NC(C#N)C#N)Br", "cid": 22353, "name": "Compound_22353", "mw": 263.1 }, { "smiles": "CC1=CC(=C(C=C1)N=NC(C#N)C#N)Br", "cid": 22354, "name": "Compound_22354", "mw": 263.1 }, { "smiles": "CCOC1=CC(=C(C=C1)N=NC(C#N)C#N)Br", "cid": 22355, "name": "Compound_22355", "mw": 293.12 }, { "smiles": "C1=C(C=C(C=C1Br)Br)N=NC(C#N)C#N", "cid": 22356, "name": "Compound_22356", "mw": 327.97 }, { "smiles": "C1=CC(=C(C=C1Br)Cl)N=NC(C#N)C#N", "cid": 22357, "name": "Compound_22357", "mw": 283.52 }, { "smiles": "C1=CC(=C(C=C1N=NC(C#N)C#N)Cl)Br", "cid": 22358, "name": "Compound_22358", "mw": 283.52 }, { "smiles": "C1=C(C=C(C(=C1Br)N=NC(C#N)C#N)Br)Br", "cid": 22359, "name": "Compound_22359", "mw": 406.86 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])N=NC(C#N)C#N", "cid": 22360, "name": "Compound_22360", "mw": 215.17 }, { "smiles": "CC1=C(C=CC(=C1)[N+](=O)[O-])N=NC(C#N)C#N", "cid": 22361, "name": "Compound_22361", "mw": 229.2 }, { "smiles": "CC1=C(C=CC(=C1)N=NC(C#N)C#N)[N+](=O)[O-]", "cid": 22362, "name": "Compound_22362", "mw": 229.2 }, { "smiles": "CCOC1=CC(=C(C=C1)N=NC(C#N)C#N)[N+](=O)[O-]", "cid": 22363, "name": "Compound_22363", "mw": 259.22 }, { "smiles": "C1=CC(=C(C=C1N=NC(C#N)C#N)Cl)[N+](=O)[O-]", "cid": 22364, "name": "Compound_22364", "mw": 249.62 }, { "smiles": "C1=CC(=C(C=C1Cl)[N+](=O)[O-])N=NC(C#N)C#N", "cid": 22365, "name": "Compound_22365", "mw": 249.62 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2N=NC(C#N)C#N", "cid": 22366, "name": "Compound_22366", "mw": 220.23 }, { "smiles": "C[NH+]1CCC=C(C1)C(=O)O.[Cl-]", "cid": 22368, "name": "Compound_22368", "mw": 177.63 }, { "smiles": "CC[NH2+]CC.C1=CC(=CC=C1C(=O)[O-])N", "cid": 22369, "name": "Compound_22369", "mw": 210.28 }, { "smiles": "CN(C)C(=NC1=CC(=C(C=C1)Cl)Cl)Cl", "cid": 22370, "name": "Compound_22370", "mw": 251.54 }, { "smiles": "CC1=NC(=NC(=N1)Cl)NC2=CC=CC=C2", "cid": 22373, "name": "Compound_22373", "mw": 220.66 }, { "smiles": "CN1C=NC2=C1C(=O)N(C(=O)N2C)CC(=O)O", "cid": 22375, "name": "Compound_22375", "mw": 238.2 }, { "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)OC.[Cl-]", "cid": 22377, "name": "Compound_22377", "mw": 321.85 }, { "smiles": "CCCC[NH2+]CC(=O)NC1=C(C=CC=C1Cl)C.[Cl-]", "cid": 22378, "name": "Compound_22378", "mw": 291.22 }, { "smiles": "CCCCNCC(=O)NC1=C(C=CC=C1Cl)C", "cid": 22379, "name": "Compound_22379", "mw": 254.76 }, { "smiles": "C[NH2+]CC(C1=CC=CC=C1)O.[Cl-]", "cid": 22380, "name": "Compound_22380", "mw": 187.67 }, { "smiles": "CC1=NCCC2=C1[NH2+]C3=C2C=CC(=C3)OC.[Cl-]", "cid": 22381, "name": "Compound_22381", "mw": 250.73 }, { "smiles": "CC1=NC=CC2=C1[NH2+]C3=C2C=CC(=C3)OC.[Cl-]", "cid": 22382, "name": "Compound_22382", "mw": 248.71 }, { "smiles": "CCCSSSCCC", "cid": 22383, "name": "Compound_22383", "mw": 182.38 }, { "smiles": "CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O", "cid": 22384, "name": "Compound_22384", "mw": 299.37 }, { "smiles": "CCCCC(C)C1=CC=CC=C1", "cid": 22385, "name": "Compound_22385", "mw": 162.28 }, { "smiles": "CCCC(C)O", "cid": 22386, "name": "Compound_22386", "mw": 88.15 }, { "smiles": "CCN(CC)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]", "cid": 22388, "name": "Compound_22388", "mw": 362.45 }, { "smiles": "CCC(=O)C(CC[NH+]1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]", "cid": 22390, "name": "Compound_22390", "mw": 416.4 }, { "smiles": "CCC(=O)C(CCN1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 22391, "name": "Compound_22391", "mw": 335.49 }, { "smiles": "CC[NH+]1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@]6(C([C@@H]5[C@@]4(C(C6OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)C(CC2O)OC)OC)COC.[Br-]", "cid": 22392, "name": "Compound_22392", "mw": 726.66 }, { "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@]6(C([C@@H]5[C@@]4(C(C6OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)C(CC2O)OC)OC)COC", "cid": 22393, "name": "Compound_22393", "mw": 645.75 }, { "smiles": "C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)[NH3+].[Cl-].[Cl-]", "cid": 22394, "name": "Compound_22394", "mw": 296.2 }, { "smiles": "CCOC(=O)COC1=CC2=CC=CC=C2C=C1", "cid": 22395, "name": "Compound_22395", "mw": 230.26 }, { "smiles": "CC[NH+](CC)CCOC(=O)C(CCC1=CC=CC=C1)C(=O)OCC.[Br-]", "cid": 22396, "name": "Compound_22396", "mw": 416.36 }, { "smiles": "CCN(CC)CCOC(=O)C(CCC1=CC=CC=C1)C(=O)OCC", "cid": 22397, "name": "Compound_22397", "mw": 335.44 }, { "smiles": "CCCC[NH2+]CC1COC2=C(O1)C(=CC=C2)OCC.[Cl-]", "cid": 22398, "name": "Compound_22398", "mw": 301.81 }, { "smiles": "C1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C=CC(=C4)Cl)Cl", "cid": 22399, "name": "Compound_22399", "mw": 436.3 }, { "smiles": "CCN(CC)CCN(CCN(CC)CC)C1=CC(=C(C=C1Br)OC)OC", "cid": 22400, "name": "Compound_22400", "mw": 430.43 }, { "smiles": "CC1(N=C(N=C(N1C2=CC=C(C=C2)SC)N)N)C", "cid": 22401, "name": "Compound_22401", "mw": 263.37 }, { "smiles": "CO[C@@H]1C[C@@]23C(=CCN2CCC4=C3C=C(OC4)O)C=C1", "cid": 22403, "name": "Compound_22403", "mw": 273.33 }, { "smiles": "C[N+]12CCC3=C([C@@]14C[C@H](C=CC4=CC2)OC)CC(=O)OC3.[I-]", "cid": 22404, "name": "Compound_22404", "mw": 415.27 }, { "smiles": "C1C2CNCC1C3=CC=CC(=O)[NH+]3C2.[Cl-]", "cid": 22406, "name": "Compound_22406", "mw": 226.71 }, { "smiles": "C1C2CNCC1C3=CC=CC(=O)N3C2", "cid": 22407, "name": "Compound_22407", "mw": 190.25 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2CN=C(N)N", "cid": 22409, "name": "Compound_22409", "mw": 199.26 }, { "smiles": "C1CCN(CC1)C(=O)C(=O)NN2CCCCC2", "cid": 22410, "name": "Compound_22410", "mw": 239.32 }, { "smiles": "CC(=O)SCC[N+](C)(C)C.[Cl-]", "cid": 22411, "name": "Compound_22411", "mw": 197.73 }, { "smiles": "C1CCC2(CC1)CCOC(=O)C2", "cid": 22412, "name": "Compound_22412", "mw": 168.24 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC=C4C3=O", "cid": 22413, "name": "Compound_22413", "mw": 230.27 }, { "smiles": "CC(=CC(=O)O)CC1=CC=CC=C1", "cid": 22414, "name": "Compound_22414", "mw": 176.22 }, { "smiles": "CCC1(C(O1)(CC)C2=CC=C(C=C2)O)C3=CC=C(C=C3)O", "cid": 22415, "name": "Compound_22415", "mw": 284.36 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2N=NC3=CC=C(C=C3)N)N", "cid": 22416, "name": "Compound_22416", "mw": 262.32 }, { "smiles": "CC1=C(C=CC(=C1)N(CCC#N)CCO)N=NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 22417, "name": "Compound_22417", "mw": 353.38 }, { "smiles": "C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)O)C(=O)O)C(=O)O)O", "cid": 22419, "name": "Compound_22419", "mw": 302.24 }, { "smiles": "C1CNP(=O)(OC1)N(CCCl)CCCl.O", "cid": 22420, "name": "Compound_22420", "mw": 279.1 }, { "smiles": "C(CCC[NH3+])CC[NH3+].[Cl-].[Cl-]", "cid": 22421, "name": "Compound_22421", "mw": 189.13 }, { "smiles": "CC[NH+]1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5CC6(C(C5[C@@]4(C(C6OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)C(CC2O)OC)OC)COC.[Cl-]", "cid": 22422, "name": "Compound_22422", "mw": 682.21 }, { "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5CC6(C(C5[C@@]4(C(C6OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)C(CC2O)OC)OC)COC", "cid": 22423, "name": "Compound_22423", "mw": 645.75 }, { "smiles": "C1CCN(CC1)CCOCCOC(=O)N2C3=CC=CC=C3SC4=C2N=CC=C4.Cl", "cid": 22424, "name": "Compound_22424", "mw": 435.98 }, { "smiles": "C1CCN(CC1)CCOCCOC(=O)N2C3=CC=CC=C3SC4=C2N=CC=C4", "cid": 22425, "name": "Compound_22425", "mw": 399.52 }, { "smiles": "C1=CC=C(C(=C1)N=NC(C#N)C#N)[N+](=O)[O-]", "cid": 22427, "name": "Compound_22427", "mw": 215.17 }, { "smiles": "CC1=CC(=C(C=C1)N=NC(C#N)C#N)[N+](=O)[O-]", "cid": 22428, "name": "Compound_22428", "mw": 229.2 }, { "smiles": "C=CC=C(Cl)Cl", "cid": 22429, "name": "Compound_22429", "mw": 122.98 }, { "smiles": "CC(C)(C)C=NOC(=O)NC", "cid": 22430, "name": "Compound_22430", "mw": 158.2 }, { "smiles": "C1=CC(=CC=C1CCC(C2=CC=C(C=C2)N)N)N", "cid": 22432, "name": "Compound_22432", "mw": 241.34 }, { "smiles": "CCCCCC(=O)CCC(=O)O", "cid": 22433, "name": "Compound_22433", "mw": 172.22 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCC(=O)OC", "cid": 22434, "name": "Compound_22434", "mw": 340.59 }, { "smiles": "CCCCC(=CCCC)[N+](=O)[O-]", "cid": 22435, "name": "Compound_22435", "mw": 171.24 }, { "smiles": "CCCCCC(=CCC)[N+](=O)[O-]", "cid": 22436, "name": "Compound_22436", "mw": 171.24 }, { "smiles": "CCCCCC=C(CC)[N+](=O)[O-]", "cid": 22437, "name": "Compound_22437", "mw": 171.24 }, { "smiles": "CCCCCCC(=CC)[N+](=O)[O-]", "cid": 22438, "name": "Compound_22438", "mw": 171.24 }, { "smiles": "CCCC=C(CCC)[N+](=O)[O-]", "cid": 22439, "name": "Compound_22439", "mw": 157.21 }, { "smiles": "CCCCC(=CCC)[N+](=O)[O-]", "cid": 22440, "name": "Compound_22440", "mw": 157.21 }, { "smiles": "CCCCC=C(CC)[N+](=O)[O-]", "cid": 22441, "name": "Compound_22441", "mw": 157.21 }, { "smiles": "CCCCCC(=CC)[N+](=O)[O-]", "cid": 22442, "name": "Compound_22442", "mw": 157.21 }, { "smiles": "CCCCCC=C(C)[N+](=O)[O-]", "cid": 22443, "name": "Compound_22443", "mw": 157.21 }, { "smiles": "CCCC(=CCC)[N+](=O)[O-]", "cid": 22444, "name": "Compound_22444", "mw": 143.19 }, { "smiles": "CCCCC(=CC)[N+](=O)[O-]", "cid": 22445, "name": "Compound_22445", "mw": 143.19 }, { "smiles": "CCCCC=C(C)[N+](=O)[O-]", "cid": 22446, "name": "Compound_22446", "mw": 143.19 }, { "smiles": "CCCC(=CC)[N+](=O)[O-]", "cid": 22447, "name": "Compound_22447", "mw": 129.16 }, { "smiles": "CCCC=C(C)[N+](=O)[O-]", "cid": 22448, "name": "Compound_22448", "mw": 129.16 }, { "smiles": "C[N+](C)(C)CCC1=CC=CC=C1.[Br-]", "cid": 22451, "name": "Compound_22451", "mw": 244.18 }, { "smiles": "CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)SCC", "cid": 22452, "name": "Compound_22452", "mw": 328.35 }, { "smiles": "C[NH+](C)CCC1=CC(=NO1)C2=CC=C(C=C2)Cl.[Cl-]", "cid": 22453, "name": "Compound_22453", "mw": 287.19 }, { "smiles": "CN(C)CCC1=CC(=NO1)C2=CC=C(C=C2)Cl", "cid": 22454, "name": "Compound_22454", "mw": 250.73 }, { "smiles": "CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)C)C", "cid": 22455, "name": "Compound_22455", "mw": 474.59 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].O.O.O.[Pb+2]", "cid": 22456, "name": "Compound_22456", "mw": 379.33 }, { "smiles": "C1=CC=C(C=C1)CN2C=NC=N2", "cid": 22458, "name": "Compound_22458", "mw": 159.19 }, { "smiles": "CN1C=NC=N1", "cid": 22459, "name": "Compound_22459", "mw": 83.09 }, { "smiles": "CCCCN1C=NC=N1", "cid": 22460, "name": "Compound_22460", "mw": 125.17 }, { "smiles": "CCCCCC1=CC(=C2[C@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O", "cid": 22462, "name": "Compound_22462", "mw": 314.47 }, { "smiles": "C1=CC2=C(C=CC(=C2)SSC3=CC4=C(C=C3)C=C(C=C4)O)C=C1O", "cid": 22463, "name": "Compound_22463", "mw": 350.46 }, { "smiles": "C#CCCC(=O)O", "cid": 22464, "name": "Compound_22464", "mw": 98.1 }, { "smiles": "C1CC[NH2+]CC1.[Cl-]", "cid": 22465, "name": "Compound_22465", "mw": 121.61 }, { "smiles": "CCCCCCOC(=O)Cl", "cid": 22466, "name": "Compound_22466", "mw": 164.63 }, { "smiles": "CC(C)COC(=O)NO", "cid": 22467, "name": "Compound_22467", "mw": 133.15 }, { "smiles": "CCCCC(=C)C", "cid": 22468, "name": "Compound_22468", "mw": 98.19 }, { "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)OC(=O)C", "cid": 22469, "name": "Compound_22469", "mw": 281.31 }, { "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(CC(=O)[O-])O.[K+].[K+].[K+]", "cid": 22470, "name": "Compound_22470", "mw": 320.42 }, { "smiles": "C(C(=O)O)C(CC(=O)O)(CC(=O)O)O", "cid": 22471, "name": "Compound_22471", "mw": 206.15 }, { "smiles": "COC1=CC=CC=C1OS(=O)(=O)O", "cid": 22473, "name": "Compound_22473", "mw": 204.2 }, { "smiles": "C(=O)(C(=O)O)O.C(=O)(C(=O)[O-])O.[K+]", "cid": 22474, "name": "Compound_22474", "mw": 218.16 }, { "smiles": "C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]", "cid": 22475, "name": "Compound_22475", "mw": 361.31 }, { "smiles": "C1C(COC(O1)C2=CC=CC=C2)(CCl)CCl", "cid": 22477, "name": "Compound_22477", "mw": 261.15 }, { "smiles": "CC(C)C(NC(=O)N)NC(=O)N", "cid": 22478, "name": "Compound_22478", "mw": 174.2 }, { "smiles": "C[N+]1([C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[N+](=O)([O-])[O-]", "cid": 22480, "name": "Compound_22480", "mw": 380.4 }, { "smiles": "C[N+]1([C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4)[O-].Br", "cid": 22481, "name": "Compound_22481", "mw": 400.27 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=CC=C1C)C.O.[Cl-]", "cid": 22483, "name": "Compound_22483", "mw": 288.82 }, { "smiles": "C[N+](C)(C)CCCC=C.[I-]", "cid": 22485, "name": "Compound_22485", "mw": 255.14 }, { "smiles": "CCN1C2=C(C=C(C=C2)[NH3+])C3=CC=CC=C31.[Cl-]", "cid": 22487, "name": "Compound_22487", "mw": 246.74 }, { "smiles": "CC1=C2C=C3C(=CC2=CC=C1)C=CC4=CC=CC=C43", "cid": 22488, "name": "Compound_22488", "mw": 242.32 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CSC2=CC=CC=C21", "cid": 22489, "name": "Compound_22489", "mw": 321.42 }, { "smiles": "CC1=C2C(=C(C=C1)C)N=C3CCCCCC3=C2Cl", "cid": 22492, "name": "Compound_22492", "mw": 259.78 }, { "smiles": "C1CCC2=NC3=C(C=C(C=C3)Cl)C(=C2C1)N", "cid": 22493, "name": "Compound_22493", "mw": 232.71 }, { "smiles": "C1CCN(CC1)CC2=CC3=C(C=C2)OC(=C3)C(=O)N", "cid": 22494, "name": "Compound_22494", "mw": 258.32 }, { "smiles": "CC1=C(NC2=C1C(=O)CCC2)C", "cid": 22495, "name": "Compound_22495", "mw": 163.22 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.OP=O", "cid": 22496, "name": "Compound_22496", "mw": 388.4 }, { "smiles": "CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=CC", "cid": 22498, "name": "Compound_22498", "mw": 364.4 }, { "smiles": "CC1=CC(=CC(=C1N(C)C)C)O", "cid": 22499, "name": "Compound_22499", "mw": 165.24 }, { "smiles": "CCCC1C(O1)C", "cid": 22500, "name": "Compound_22500", "mw": 100.16 }, { "smiles": "C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)C(=O)N", "cid": 22501, "name": "Compound_22501", "mw": 295.3 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.O", "cid": 22502, "name": "Compound_22502", "mw": 588.73 }, { "smiles": "COC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 22503, "name": "Compound_22503", "mw": 211.47 }, { "smiles": "C1(=C(C(C1(Cl)Cl)(Cl)Cl)Cl)Cl", "cid": 22504, "name": "Compound_22504", "mw": 260.76 }, { "smiles": "CN(C)N=NN(C)C", "cid": 22505, "name": "Compound_22505", "mw": 116.17 }, { "smiles": "CC1(CCCC(N1N=O)(C)C)C", "cid": 22506, "name": "Compound_22506", "mw": 170.26 }, { "smiles": "CN(C1=CC=CC=C1)C(=O)OC2=CCCC2", "cid": 22509, "name": "Compound_22509", "mw": 217.27 }, { "smiles": "CC1(OCCO1)C(C)(C)C", "cid": 22510, "name": "Compound_22510", "mw": 144.21 }, { "smiles": "CCCCCC(C)C(=O)C", "cid": 22511, "name": "Compound_22511", "mw": 142.24 }, { "smiles": "CCCC(C)C(=O)CC", "cid": 22512, "name": "Compound_22512", "mw": 128.21 }, { "smiles": "C[N+]1(CCCC1)CCC(C2CCCCC2)(C3=CC=CC=C3)O.OS(=O)(=O)[O-]", "cid": 22513, "name": "Compound_22513", "mw": 399.55 }, { "smiles": "C1=CC(=C2C(=C1)NC(=N2)[S-])C(=O)[O-].[Na+].[Au+]", "cid": 22515, "name": "Compound_22515", "mw": 412.16 }, { "smiles": "CC(=O)NC1=CC(=CC=C1)[N+](C)(C)C.[I-]", "cid": 22518, "name": "Compound_22518", "mw": 320.17 }, { "smiles": "CC1CCCC(=O)NC1", "cid": 22520, "name": "Compound_22520", "mw": 127.19 }, { "smiles": "CC(=C)C1=CC=CC=C1.CC(=C)C1=CC=CC=C1", "cid": 22521, "name": "Compound_22521", "mw": 236.36 }, { "smiles": "CC(COP(=O)(OCC(C)Cl)OCC(C)Cl)Cl", "cid": 22522, "name": "Compound_22522", "mw": 327.57 }, { "smiles": "C1=CC2=C(C=CN2)C=C1[N+](=O)[O-]", "cid": 22523, "name": "Compound_22523", "mw": 162.15 }, { "smiles": "CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.[Cl-]", "cid": 22525, "name": "Compound_22525", "mw": 417.98 }, { "smiles": "CC[NH+](CC)CCCC(C)[NH2+]C1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC.[Cl-].[Cl-]", "cid": 22527, "name": "Compound_22527", "mw": 472.89 }, { "smiles": "C[NH+](C)CCOC1=CC=CC=C1CC2=CC=CC=C2.[Cl-]", "cid": 22528, "name": "Compound_22528", "mw": 291.82 }, { "smiles": "CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4.CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4.C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O", "cid": 22529, "name": "Compound_22529", "mw": 841.07 }, { "smiles": "CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4", "cid": 22530, "name": "Compound_22530", "mw": 276.38 }, { "smiles": "CC(C)[C@@H]1CN(C1=O)[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC[C@H]3C2=O)CC[C@H]5C(C)N(C)C)C)C", "cid": 22532, "name": "Compound_22532", "mw": 456.72 }, { "smiles": "CCN(CC)CCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=NOC)C)C", "cid": 22533, "name": "Compound_22533", "mw": 416.65 }, { "smiles": "C[C@@H]1CC2=CC(=O)CCC2[C@@H]3C1[C@@H]4CC[C@@H](C4(CC3)C)OC(=O)C", "cid": 22534, "name": "Compound_22534", "mw": 330.47 }, { "smiles": "CC(C)C1=CC=CC2=CC=CC=C21", "cid": 22535, "name": "Compound_22535", "mw": 170.25 }, { "smiles": "C1=CC(=CC=C1C(=O)C(CO)NC(=O)C(Cl)Cl)[N+](=O)[O-]", "cid": 22536, "name": "Compound_22536", "mw": 321.12 }, { "smiles": "CCCCC(C)C[NH3+].[Cl-]", "cid": 22537, "name": "Compound_22537", "mw": 151.68 }, { "smiles": "CCCCC(C)CN", "cid": 22538, "name": "Compound_22538", "mw": 115.22 }, { "smiles": "CC1=CC=CC=C1OCCO", "cid": 22539, "name": "Compound_22539", "mw": 152.19 }, { "smiles": "B(CCN)(CCN)CCN", "cid": 22540, "name": "Compound_22540", "mw": 143.04 }, { "smiles": "CC(C)(C)OC(C)(C)C", "cid": 22541, "name": "Compound_22541", "mw": 130.23 }, { "smiles": "COCCOP(=O)(OCCOC)OCCOC", "cid": 22542, "name": "Compound_22542", "mw": 272.23 }, { "smiles": "CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3.Cl", "cid": 22543, "name": "Compound_22543", "mw": 389.84 }, { "smiles": "CC1=C(C=CC(=C1)Cl)N=CN(C)C", "cid": 22544, "name": "Compound_22544", "mw": 196.68 }, { "smiles": "CCCCCCCCC(C)CCCCCC", "cid": 22545, "name": "Compound_22545", "mw": 226.45 }, { "smiles": "C1CCC(CC1)CCCCC2CCCCC2", "cid": 22546, "name": "Compound_22546", "mw": 222.42 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OCC#C", "cid": 22547, "name": "Compound_22547", "mw": 210.25 }, { "smiles": "CC(C)C(C)(C1=C(C=C(C=C1)OC)OC)O", "cid": 22548, "name": "Compound_22548", "mw": 224.3 }, { "smiles": "CC(CCC=C(C)C)NC.Cl", "cid": 22549, "name": "Compound_22549", "mw": 177.72 }, { "smiles": "C[NH+]1C(CCCC1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3.[Cl-]", "cid": 22550, "name": "Compound_22550", "mw": 371.91 }, { "smiles": "CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3", "cid": 22551, "name": "Compound_22551", "mw": 335.45 }, { "smiles": "C1CCOC2=CC=CC=C2C1", "cid": 22552, "name": "Compound_22552", "mw": 148.2 }, { "smiles": "CCC(C(C1=CC=CC=C1)O)[NH3+].[Cl-]", "cid": 22553, "name": "Compound_22553", "mw": 201.7 }, { "smiles": "C1=CC=C(C(=C1)NC(=O)C2=CC(=C(C=C2)Cl)Cl)OCC(=O)O", "cid": 22554, "name": "Compound_22554", "mw": 340.16 }, { "smiles": "CCOC(C(=O)C1=CC=CC=C1)OCC", "cid": 22555, "name": "Compound_22555", "mw": 208.26 }, { "smiles": "CCCCCCCCCCC(=O)C", "cid": 22556, "name": "Compound_22556", "mw": 184.32 }, { "smiles": "C1CCC(CC1)NC(=NC2CCCCC2)[NH2+]CC3=CC=CC=C3.[Cl-]", "cid": 22557, "name": "Compound_22557", "mw": 349.95 }, { "smiles": "C1CCC(CC1)NC(=NCC2=CC=CC=C2)NC3CCCCC3", "cid": 22558, "name": "Compound_22558", "mw": 313.49 }, { "smiles": "C1=CC=C(C=C1)COC2=CC=C(C=C2)NC(=O)OC3=CC=C(C=C3)[N+](=O)[O-]", "cid": 22559, "name": "Compound_22559", "mw": 364.36 }, { "smiles": "CCCC=C(CC)[N+](=O)[O-]", "cid": 22560, "name": "Compound_22560", "mw": 143.19 }, { "smiles": "CN1CC[C@]23[C@@H]4C(=O)CCC2[C@@H]1CC5=C3C(=C(C=C5)OC)O4", "cid": 22562, "name": "Compound_22562", "mw": 299.37 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)N)Cl", "cid": 22563, "name": "Compound_22563", "mw": 187.63 }, { "smiles": "CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)N(C)C.Cl", "cid": 22564, "name": "Compound_22564", "mw": 332.88 }, { "smiles": "CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)N(C)C", "cid": 22565, "name": "Compound_22565", "mw": 296.41 }, { "smiles": "CCCCC1CC12CC2", "cid": 22566, "name": "Compound_22566", "mw": 124.23 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Nd+3]", "cid": 22567, "name": "Compound_22567", "mw": 321.37 }, { "smiles": "CC(=O)OCCOC1=CC=CC=C1", "cid": 22568, "name": "Compound_22568", "mw": 180.2 }, { "smiles": "C1CNCC2=CC=CC=C2C3=CC=CC=C31", "cid": 22569, "name": "Compound_22569", "mw": 209.29 }, { "smiles": "CC1=C(C=C(C=C1)C(C)C2=CC=CC=C2)C", "cid": 22570, "name": "Compound_22570", "mw": 210.32 }, { "smiles": "CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N", "cid": 22571, "name": "Compound_22571", "mw": 361.49 }, { "smiles": "CC(=O)OC(C)(C)C=CC(=O)[C@@](C)(C1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O", "cid": 22572, "name": "Compound_22572", "mw": 558.71 }, { "smiles": "C1=C(C=C(C(=C1C(=O)O)O)N)S(=O)(=O)O", "cid": 22573, "name": "Compound_22573", "mw": 233.2 }, { "smiles": "C1=C(C=C(C(=C1C(=O)O)O)S(=O)(=O)O)N", "cid": 22574, "name": "Compound_22574", "mw": 233.2 }, { "smiles": "CC[C@@H]1CN2CCC3=C(C2C[C@@H]1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)OC", "cid": 22575, "name": "Compound_22575", "mw": 398.5 }, { "smiles": "CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31.Cl", "cid": 22576, "name": "Compound_22576", "mw": 311.86 }, { "smiles": "CC(=O)CC(=O)CC(C(F)(F)Cl)(C(F)(F)Cl)O", "cid": 22577, "name": "Compound_22577", "mw": 299.05 }, { "smiles": "CC=C(C)OC(=O)C", "cid": 22578, "name": "Compound_22578", "mw": 114.14 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2[C@@H]([C@H](O[C@H]2N3C=CC(=O)NC3=O)CO)O", "cid": 22579, "name": "Compound_22579", "mw": 398.39 }, { "smiles": "C1C2CC3CC1CC(C2)C3.C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O", "cid": 22580, "name": "Compound_22580", "mw": 354.42 }, { "smiles": "CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2([C@@H]1[C@H](CC2)O)[O-])O", "cid": 22581, "name": "Compound_22581", "mw": 329.39 }, { "smiles": "COS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]", "cid": 22582, "name": "Compound_22582", "mw": 217.2 }, { "smiles": "C1=CC=C(C=C1)[As](C2=CC=CC=C2)O", "cid": 22583, "name": "Compound_22583", "mw": 246.14 }, { "smiles": "C1=CC(=C(C=C1N)Cl)N.OS(=O)(=O)O", "cid": 22584, "name": "Compound_22584", "mw": 240.67 }, { "smiles": "CC1=C(C=CC(=C1)NC2=CC=C(C=C2)O)N", "cid": 22586, "name": "Compound_22586", "mw": 214.27 }, { "smiles": "CCCCCCCCCCCCO[Si](C)(C)C", "cid": 22587, "name": "Compound_22587", "mw": 258.52 }, { "smiles": "CCCCCCCCCCCCCCCCO[Si](C)(C)C", "cid": 22588, "name": "Compound_22588", "mw": 314.63 }, { "smiles": "CCCCCCCCCCCCCCOC(=O)CC", "cid": 22589, "name": "Compound_22589", "mw": 270.46 }, { "smiles": "CCCCC(=O)NC", "cid": 22591, "name": "Compound_22591", "mw": 115.18 }, { "smiles": "C1=CC(=CC=C1N=NC2=CC(=C(C=C2)S(=O)(=O)[O-])N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", "cid": 22592, "name": "Compound_22592", "mw": 760.58 }, { "smiles": "C1=CC(=CC=C1N=NC2=CC(=C(C=C2)S(=O)(=O)O)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O", "cid": 22593, "name": "Compound_22593", "mw": 672.65 }, { "smiles": "CC1=CC(=C(C=C1N=NC2=CC=C(C=C2)S(=O)(=O)[O-])OC)N=NC3=C(C=C4C=C(C=CC4=C3O)NC5=CC=CC=C5)S(=O)(=O)[O-].[Na+].[Na+]", "cid": 22594, "name": "Compound_22594", "mw": 691.66 }, { "smiles": "CC1=CC(=C(C=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)OC)N=NC3=C(C=C4C=C(C=CC4=C3O)NC5=CC=CC=C5)S(=O)(=O)O", "cid": 22595, "name": "Compound_22595", "mw": 647.69 }, { "smiles": "C(C(=O)O)N.I.I", "cid": 22596, "name": "Compound_22596", "mw": 330.89 }, { "smiles": "CCCCCCON=NC1=CC=CC=C1", "cid": 22597, "name": "Compound_22597", "mw": 206.29 }, { "smiles": "CN(CCO)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl", "cid": 22598, "name": "Compound_22598", "mw": 369.21 }, { "smiles": "C1=CC(=CC=C1CBr)C(=O)O", "cid": 22599, "name": "Compound_22599", "mw": 215.05 }, { "smiles": "CC(C)C(=O)NNC(C)C", "cid": 22600, "name": "Compound_22600", "mw": 144.22 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=NO", "cid": 22601, "name": "Compound_22601", "mw": 156.1 }, { "smiles": "CN(C)CCCNC1=C2C=C(C=CC2=NC3=CC=CC=C31)[N+](=O)[O-]", "cid": 22602, "name": "Compound_22602", "mw": 324.38 }, { "smiles": "C[NH+](C)CCC[NH2+]C1=C2C=C(C=CC2=NC3=CC=CC=C31)[N+](=O)[O-].[Cl-].[Cl-]", "cid": 22603, "name": "Compound_22603", "mw": 397.31 }, { "smiles": "CN(C)CCCNC1=C2C=CC(=CC2=NC3=CC=CC=C31)[N+](=O)[O-]", "cid": 22604, "name": "Compound_22604", "mw": 324.38 }, { "smiles": "CC1=CC(=C(C=C1)OCC(=O)O)NC(=O)C2=CC(=CC=C2)C(F)(F)F", "cid": 22606, "name": "Compound_22606", "mw": 353.3 }, { "smiles": "COC1=CC(=C(C=C1)NC(=O)C2=CC(=C(C=C2)Cl)Cl)OCC(=O)O", "cid": 22607, "name": "Compound_22607", "mw": 370.19 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)Cl)OCC(=O)O", "cid": 22608, "name": "Compound_22608", "mw": 305.72 }, { "smiles": "C1=CC(=CC=C1C(=O)NC2=C(C=CC(=C2)Cl)OCC(=O)O)Cl", "cid": 22609, "name": "Compound_22609", "mw": 340.16 }, { "smiles": "CC1=CC(=C(C=C1)OCC(=O)O)NC(=O)C2=CC=C(C=C2)Cl", "cid": 22610, "name": "Compound_22610", "mw": 319.74 }, { "smiles": "C1=CC=C2C(=C1)C=C(C(=C2Cl)Cl)[N+](=O)[O-]", "cid": 22611, "name": "Compound_22611", "mw": 242.06 }, { "smiles": "C1=CC=C(C(=C1)CNCCN)Cl", "cid": 22612, "name": "Compound_22612", "mw": 184.67 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)Cl)[N+](=O)[O-]", "cid": 22613, "name": "Compound_22613", "mw": 233.65 }, { "smiles": "CC(C1=CC=CC=C1)(C(=O)OC2=CC=CC=C2)O", "cid": 22614, "name": "Compound_22614", "mw": 242.27 }, { "smiles": "CC1(CCO1)C", "cid": 22615, "name": "Compound_22615", "mw": 86.13 }, { "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC34C2CC[C@]5([C@]3(O4)CC[C@@H]5C6=CC(=O)OC6)C)O", "cid": 22616, "name": "Compound_22616", "mw": 372.51 }, { "smiles": "CC1[C@@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O", "cid": 22617, "name": "Compound_22617", "mw": 552.66 }, { "smiles": "CC(=CC(=O)O)CCC=C(C)C(=O)O", "cid": 22618, "name": "Compound_22618", "mw": 198.22 }, { "smiles": "CCN(CC)CCN(C1=CC=CC=C1)C(C)C", "cid": 22619, "name": "Compound_22619", "mw": 234.39 }, { "smiles": "C[N+](C)(C)CCCC(=O)O.[Cl-]", "cid": 22620, "name": "Compound_22620", "mw": 181.66 }, { "smiles": "CC[N+](C)(CC)C1=CC(=CC=C1)OC(=O)N(C)C.[I-]", "cid": 22621, "name": "Compound_22621", "mw": 378.25 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)O", "cid": 22623, "name": "Compound_22623", "mw": 302.34 }, { "smiles": "CC1[C@@H](C(C([C@H](O1)O[C@H]2C[C@H]([C@@]3(C4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)CO)O)O)O)O", "cid": 22624, "name": "Compound_22624", "mw": 584.66 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C3=CC=CC=C32)N=NC4=CC=C(C=C4)O", "cid": 22625, "name": "Compound_22625", "mw": 352.4 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C", "cid": 22626, "name": "Compound_22626", "mw": 268.36 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)N)S(=O)(=O)O)Br", "cid": 22628, "name": "Compound_22628", "mw": 382.19 }, { "smiles": "CCCCCCOC(=O)C1=CC=CC=C1O", "cid": 22629, "name": "Compound_22629", "mw": 222.28 }, { "smiles": "CC1=CC2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC", "cid": 22630, "name": "Compound_22630", "mw": 299.76 }, { "smiles": "C1(C(C1(Cl)Cl)(Cl)Cl)Cl", "cid": 22631, "name": "Compound_22631", "mw": 214.31 }, { "smiles": "CNC(=O)N(C1=CC=CC=C1)O", "cid": 22632, "name": "Compound_22632", "mw": 166.18 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N", "cid": 22633, "name": "Compound_22633", "mw": 356.81 }, { "smiles": "C1=CC=C(C(=O)C=C1)N", "cid": 22634, "name": "Compound_22634", "mw": 121.14 }, { "smiles": "CCN(CC)C1=CC(=C(C=C1C)N=O)O", "cid": 22637, "name": "Compound_22637", "mw": 208.26 }, { "smiles": "CC1=CC(=C(C=C1N(C)C)O)N=O", "cid": 22638, "name": "Compound_22638", "mw": 180.21 }, { "smiles": "CC1=C(C=C(C=C1)O)NC", "cid": 22639, "name": "Compound_22639", "mw": 137.18 }, { "smiles": "CC1=CC(=CC(=C1O)C(=O)O)NC(=O)C2=CC=C(C=C2)N", "cid": 22640, "name": "Compound_22640", "mw": 286.29 }, { "smiles": "CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CCOC(=O)C", "cid": 22641, "name": "Compound_22641", "mw": 328.33 }, { "smiles": "C1=CC(=CC=C1CCCC(=O)O)[As]=O", "cid": 22642, "name": "Compound_22642", "mw": 254.12 }, { "smiles": "CC1CC2=CC(=C(C=C2C[NH2+]1)OC)OC.[Cl-]", "cid": 22643, "name": "Compound_22643", "mw": 243.73 }, { "smiles": "CC1CC2=CC(=C(C=C2CN1)OC)OC", "cid": 22644, "name": "Compound_22644", "mw": 207.27 }, { "smiles": "CC1C2=CC(=C(C=C2CC[NH+]1C)OC)OC.[Cl-]", "cid": 22645, "name": "Compound_22645", "mw": 257.76 }, { "smiles": "CC1C2=CC(=C(C=C2CCN1C)OC)OC", "cid": 22646, "name": "Compound_22646", "mw": 221.3 }, { "smiles": "CC1(C2=CC=CC=C2NC3=CC=CC=C31)C", "cid": 22647, "name": "Compound_22647", "mw": 209.29 }, { "smiles": "COC1=CC=CC=C1NC(=NC2=CC=CC=C2OC)N", "cid": 22648, "name": "Compound_22648", "mw": 271.32 }, { "smiles": "C1=CC=C(C=C1)N(C(=O)N)N=O", "cid": 22649, "name": "Compound_22649", "mw": 165.15 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(=O)O", "cid": 22650, "name": "Compound_22650", "mw": 269.3 }, { "smiles": "CC1=[NH+]CCC2=CC(=C(C=C12)OC)OC.[Cl-]", "cid": 22651, "name": "Compound_22651", "mw": 241.72 }, { "smiles": "CC1=NCCC2=CC(=C(C=C12)OC)OC", "cid": 22652, "name": "Compound_22652", "mw": 205.26 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C2=[NH+]CCC3=CC4=C(C=C32)OCO4.[Cl-]", "cid": 22653, "name": "Compound_22653", "mw": 377.82 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C2=NCCC3=CC4=C(C=C32)OCO4", "cid": 22654, "name": "Compound_22654", "mw": 341.36 }, { "smiles": "C1C=CCC2C1C(=O)C=CC2=O", "cid": 22655, "name": "Compound_22655", "mw": 162.19 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CCO)CC2=CC=CC=C2.[Cl-]", "cid": 22656, "name": "Compound_22656", "mw": 277.79 }, { "smiles": "C1=CC=C(C=C1)CN(CCO)CC2=CC=CC=C2", "cid": 22657, "name": "Compound_22657", "mw": 241.33 }, { "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)[N+](=O)[O-])N", "cid": 22658, "name": "Compound_22658", "mw": 214.22 }, { "smiles": "CCCCCCCCCCCC(=O)OCCNC(=O)C[N+]1=CC=CC=C1.[Cl-]", "cid": 22659, "name": "Compound_22659", "mw": 398.98 }, { "smiles": "CCOC1=C(C=C2C[NH2+]CCC2=C1)OC.[Cl-]", "cid": 22661, "name": "Compound_22661", "mw": 243.73 }, { "smiles": "CCOC1=C(C=C2CNCCC2=C1)OC", "cid": 22662, "name": "Compound_22662", "mw": 207.27 }, { "smiles": "CC[NH2+]C(CC1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC.[Cl-]", "cid": 22663, "name": "Compound_22663", "mw": 321.85 }, { "smiles": "CCNC(CC1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC", "cid": 22664, "name": "Compound_22664", "mw": 285.39 }, { "smiles": "CC[NH2+]CC.[Br-]", "cid": 22665, "name": "Compound_22665", "mw": 154.05 }, { "smiles": "CC1CC2=CC(=C(C=C2C[NH+]1C)OC)OC.[Cl-]", "cid": 22666, "name": "Compound_22666", "mw": 257.76 }, { "smiles": "CC1CC2=CC(=C(C=C2CN1C)OC)OC", "cid": 22667, "name": "Compound_22667", "mw": 221.3 }, { "smiles": "C[N+]1(CCC2=CC(=C(C=C2C1)OC)OC)C.[Cl-]", "cid": 22668, "name": "Compound_22668", "mw": 257.76 }, { "smiles": "CC1CC2=CC(=C(C=C2C[N+]1(C)C)OC)OC.[Cl-]", "cid": 22670, "name": "Compound_22670", "mw": 271.79 }, { "smiles": "CCCCC[NH+]1CCC2=CC(=C(C=C2C1)OC)OC.[Cl-]", "cid": 22672, "name": "Compound_22672", "mw": 299.84 }, { "smiles": "CCCCCN1CCC2=CC(=C(C=C2C1)OC)OC", "cid": 22673, "name": "Compound_22673", "mw": 263.38 }, { "smiles": "CC[NH+](CC)C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2.[Cl-]", "cid": 22674, "name": "Compound_22674", "mw": 303.83 }, { "smiles": "CCN(CC)C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2", "cid": 22675, "name": "Compound_22675", "mw": 267.37 }, { "smiles": "CN(C)CC1=C(C=CC(=C1)C(=O)OC)O", "cid": 22676, "name": "Compound_22676", "mw": 209.24 }, { "smiles": "CCCCOC(=O)C1=CC(=C(C=C1)O)CN(C)C", "cid": 22677, "name": "Compound_22677", "mw": 251.33 }, { "smiles": "C1CCC(CC1)CCOC(=O)CCl", "cid": 22678, "name": "Compound_22678", "mw": 204.7 }, { "smiles": "CC(C1=CC=CC=C1)NCCNC(C)C2=CC=CC=C2", "cid": 22679, "name": "Compound_22679", "mw": 268.4 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=CC(=O)O", "cid": 22680, "name": "Compound_22680", "mw": 183.12 }, { "smiles": "CN(C(=O)N)N=CC1=CC=C(O1)[N+](=O)[O-]", "cid": 22681, "name": "Compound_22681", "mw": 212.16 }, { "smiles": "CC(C)(C#N)NC1CCCCC1", "cid": 22682, "name": "Compound_22682", "mw": 166.27 }, { "smiles": "C1CC[NH+](CC1)C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3.[Cl-]", "cid": 22683, "name": "Compound_22683", "mw": 315.84 }, { "smiles": "C1CCN(CC1)C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3", "cid": 22684, "name": "Compound_22684", "mw": 279.38 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)C2=CN=CC=C2", "cid": 22685, "name": "Compound_22685", "mw": 291.33 }, { "smiles": "CCCNC=O", "cid": 22686, "name": "Compound_22686", "mw": 87.12 }, { "smiles": "CCCN(CCC)C=O", "cid": 22687, "name": "Compound_22687", "mw": 129.2 }, { "smiles": "CCCCCC(=O)OCCBr", "cid": 22688, "name": "Compound_22688", "mw": 223.11 }, { "smiles": "CC(=O)O.C1=CC(=CC=C1N)[Hg]", "cid": 22689, "name": "Compound_22689", "mw": 352.76 }, { "smiles": "C1=CC(=CC=C1N)[Hg]", "cid": 22690, "name": "Compound_22690", "mw": 292.71 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])N)Cl", "cid": 22691, "name": "Compound_22691", "mw": 172.57 }, { "smiles": "CCCCCCCCCCCCOC(=O)C(C)O", "cid": 22692, "name": "Compound_22692", "mw": 258.4 }, { "smiles": "CCC1(COC2(CCCCC2)OC1)[N+](=O)[O-]", "cid": 22693, "name": "Compound_22693", "mw": 229.28 }, { "smiles": "CCN(CC)CCNC(=O)C(=C1C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", "cid": 22694, "name": "Compound_22694", "mw": 392.54 }, { "smiles": "CCCCOC(C(OCCCC)OCCCC)OCCCC", "cid": 22695, "name": "Compound_22695", "mw": 318.5 }, { "smiles": "C1=C(C(=C(C(=C1Cl)[N+](=O)[O-])Cl)[N+](=O)[O-])Cl", "cid": 22696, "name": "Compound_22696", "mw": 271.44 }, { "smiles": "CCC(=O)C1=CC=C(C=C1)Cl", "cid": 22697, "name": "Compound_22697", "mw": 168.62 }, { "smiles": "CCC(CC)(C#C)O", "cid": 22698, "name": "Compound_22698", "mw": 112.17 }, { "smiles": "CCCCCCCCCCOC1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)OCCCCCCCCCC)O", "cid": 22699, "name": "Compound_22699", "mw": 510.76 }, { "smiles": "C[N+]1=C(SC2=C1C3=CC=CC=C3C=C2)C=CC4=CC=C(C=C4)N(C)C.[I-]", "cid": 22700, "name": "Compound_22700", "mw": 472.4 }, { "smiles": "CC(CC1=CC=CC=C1)[NH2+]CCC2=CC=CC=C2.[Cl-]", "cid": 22702, "name": "Compound_22702", "mw": 275.82 }, { "smiles": "CC(CC1=CC=CC=C1)NCCC2=CC=CC=C2", "cid": 22703, "name": "Compound_22703", "mw": 239.36 }, { "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])SC(=N2)N", "cid": 22704, "name": "Compound_22704", "mw": 195.2 }, { "smiles": "C1=CC=C(C=C1)C(C(C(=O)O)Br)Br", "cid": 22705, "name": "Compound_22705", "mw": 307.97 }, { "smiles": "C1CC[N+]2(CC1)CCCCC2.[Br-]", "cid": 22706, "name": "Compound_22706", "mw": 234.18 }, { "smiles": "CC[NH+](CC)CCCC[NH2+]C1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC.[Cl-].[Cl-]", "cid": 22708, "name": "Compound_22708", "mw": 458.86 }, { "smiles": "CCN(CC)CCCCNC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC", "cid": 22709, "name": "Compound_22709", "mw": 385.94 }, { "smiles": "C1=CC(=C(C=C1C=O)Cl)Cl", "cid": 22710, "name": "Compound_22710", "mw": 175.01 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=NO)C1=CC=C(C=C1)Cl", "cid": 22711, "name": "Compound_22711", "mw": 394.04 }, { "smiles": "C1=CC=C(C=C1)C[NH2+]CCCl.[Cl-]", "cid": 22712, "name": "Compound_22712", "mw": 206.12 }, { "smiles": "C1=CC=C(C=C1)CNCCCl", "cid": 22713, "name": "Compound_22713", "mw": 169.65 }, { "smiles": "CCNC(=O)OCC(COC1=CC=CC=C1C)O", "cid": 22714, "name": "Compound_22714", "mw": 253.3 }, { "smiles": "C#CC1(CCCCC1)OC(C(Cl)(Cl)Cl)O", "cid": 22715, "name": "Compound_22715", "mw": 271.57 }, { "smiles": "C(=NC(=O)N)NC(=O)N", "cid": 22716, "name": "Compound_22716", "mw": 130.11 }, { "smiles": "CC(C)(C#C)OC(=O)NC1=CC=CC=C1", "cid": 22717, "name": "Compound_22717", "mw": 203.24 }, { "smiles": "CCCCCCC1(OCCC(O1)C)C", "cid": 22718, "name": "Compound_22718", "mw": 200.32 }, { "smiles": "CCCCCCCCCCCC[N+](C)(C)C.C1=CC(=CC=C1S(=O)(=O)[O-])Cl", "cid": 22719, "name": "Compound_22719", "mw": 420.06 }, { "smiles": "CCOCCCN", "cid": 22720, "name": "Compound_22720", "mw": 103.17 }, { "smiles": "C=CCOC1=NC(=NC(=N1)N)N", "cid": 22721, "name": "Compound_22721", "mw": 167.17 }, { "smiles": "CC(=O)NC1=CC2=C(CC3=CC=CC=C32)C=C1", "cid": 22722, "name": "Compound_22722", "mw": 223.28 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)[I+]C2=CC=CC=C2", "cid": 22723, "name": "Compound_22723", "mw": 452.31 }, { "smiles": "CC1=CC=C(C=C1)[I+]C2=CC=C(C=C2)C.[Br-]", "cid": 22724, "name": "Compound_22724", "mw": 389.07 }, { "smiles": "C1=CC=C(C(=C1)N[NH3+])[N+](=O)[O-].[Cl-]", "cid": 22726, "name": "Compound_22726", "mw": 189.6 }, { "smiles": "CC1CCC(CC1)Br", "cid": 22727, "name": "Compound_22727", "mw": 177.08 }, { "smiles": "CCCOC1=NC(=NC(=N1)N)N", "cid": 22729, "name": "Compound_22729", "mw": 169.19 }, { "smiles": "C1N2CN3CN1C[N+](C2)(C3)CC4=CC=CS4.[Cl-]", "cid": 22730, "name": "Compound_22730", "mw": 272.81 }, { "smiles": "CCOC(=O)N(CCCl)N=O", "cid": 22732, "name": "Compound_22732", "mw": 180.59 }, { "smiles": "C1=CC=C2C(=C1)C(C(=O)N2)(CC3=CC=CC=N3)O", "cid": 22733, "name": "Compound_22733", "mw": 240.26 }, { "smiles": "CCC(CC)CCC(=O)O", "cid": 22734, "name": "Compound_22734", "mw": 144.21 }, { "smiles": "CN1C2=C(N=C1NN=CC3=CC=CC=C3Cl)N(C(=O)N(C2=O)C)C", "cid": 22735, "name": "Compound_22735", "mw": 346.78 }, { "smiles": "CC1=C(C=CC(=C1)N=NC2=CC=C(C=C2)N=NC3=CC=CC=C3)O", "cid": 22736, "name": "Compound_22736", "mw": 316.36 }, { "smiles": "CCCC1(OCC(O1)C)C", "cid": 22737, "name": "Compound_22737", "mw": 144.21 }, { "smiles": "CCC(=O)O[C@H]1CCC2C1(CCC3C2CC[C@@H]4C3(CCCC4)C)C", "cid": 22738, "name": "Compound_22738", "mw": 332.53 }, { "smiles": "CC1(SCCS1)C2=CC=C(C=C2)Cl", "cid": 22739, "name": "Compound_22739", "mw": 230.79 }, { "smiles": "C=CCOC(=O)CSCC(=O)OCC=C", "cid": 22740, "name": "Compound_22740", "mw": 230.28 }, { "smiles": "C1=CC=C(C=C1)OCCCC(=O)O", "cid": 22741, "name": "Compound_22741", "mw": 180.2 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC=CC=C1C.[Cl-]", "cid": 22742, "name": "Compound_22742", "mw": 256.78 }, { "smiles": "C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C#N", "cid": 22743, "name": "Compound_22743", "mw": 281.36 }, { "smiles": "C[N+](C)(C)CCCSC1=NCC[NH2+]1.[Br-].[Br-]", "cid": 22744, "name": "Compound_22744", "mw": 363.16 }, { "smiles": "CCC(=O)OC1CCC2C1(CCC3C2[C@@H](CC4=CC(=O)CCC34C)C)C", "cid": 22746, "name": "Compound_22746", "mw": 358.52 }, { "smiles": "C(C(=O)C(=O)CBr)Br", "cid": 22747, "name": "Compound_22747", "mw": 243.88 }, { "smiles": "C[C@H]([C@@H](C)OC(=O)CI)OC(=O)CI", "cid": 22748, "name": "Compound_22748", "mw": 425.99 }, { "smiles": "CC(C)CC(C)CO", "cid": 22749, "name": "Compound_22749", "mw": 116.2 }, { "smiles": "C1C(C2=CC=CC3=C2C1=CC=C3)O", "cid": 22750, "name": "Compound_22750", "mw": 170.21 }, { "smiles": "CC1=C2C(=CNC2=C(C=C1)C)CC(=O)O", "cid": 22751, "name": "Compound_22751", "mw": 203.24 }, { "smiles": "CCOC(=O)NC1=NC2=CC=CC=C2N1", "cid": 22752, "name": "Compound_22752", "mw": 205.22 }, { "smiles": "C1=CC(=CC(=C1)[As](Cl)Cl)[N+](=O)[O-]", "cid": 22753, "name": "Compound_22753", "mw": 267.93 }, { "smiles": "COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])Cl", "cid": 22754, "name": "Compound_22754", "mw": 215.59 }, { "smiles": "CC[N+](C)(CC)CC[N+]1(CC2=CC=CC=C2C1)C.[I-].[I-]", "cid": 22755, "name": "Compound_22755", "mw": 502.22 }, { "smiles": "C[N+]1(CCOCC1)CCC[N+]2(CC3CC=CCC3C2)C.[I-].[I-]", "cid": 22757, "name": "Compound_22757", "mw": 534.26 }, { "smiles": "C[N+]1(CCOCC1)CCC[N+]2(CC3CCCCC3=C2)C.[I-].[I-]", "cid": 22759, "name": "Compound_22759", "mw": 534.26 }, { "smiles": "C[N+](CCCl)(CCCl)CCCl.[Cl-]", "cid": 22761, "name": "Compound_22761", "mw": 255.02 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)O", "cid": 22763, "name": "Compound_22763", "mw": 291.33 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 22764, "name": "Compound_22764", "mw": 244.21 }, { "smiles": "CC1=CC(=C(C=C1)C)N=NC2=C(C=CC(=C2)C)C", "cid": 22765, "name": "Compound_22765", "mw": 238.33 }, { "smiles": "CCCCCCC1=CN=CC=C1", "cid": 22766, "name": "Compound_22766", "mw": 163.26 }, { "smiles": "C1=CC=C(C=C1)CC[NH2+]C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3.[Cl-]", "cid": 22767, "name": "Compound_22767", "mw": 351.88 }, { "smiles": "C1=CC=C(C=C1)CCNC(C2=CC=CC=C2)C(=O)C3=CC=CC=C3", "cid": 22768, "name": "Compound_22768", "mw": 315.42 }, { "smiles": "CCOC(=O)C1=C(NC(=C1C)C(=O)C)C", "cid": 22769, "name": "Compound_22769", "mw": 209.24 }, { "smiles": "COC1=C(C=C(C=C1)N)OC", "cid": 22770, "name": "Compound_22770", "mw": 153.18 }, { "smiles": "C1CSC(S1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 22771, "name": "Compound_22771", "mw": 258.41 }, { "smiles": "C(SC#N)SC#N", "cid": 22772, "name": "Compound_22772", "mw": 130.2 }, { "smiles": "C1=CC(=C(C=C1N)O)[As](=O)(O)O", "cid": 22773, "name": "Compound_22773", "mw": 233.05 }, { "smiles": "CCCCC[N+]1=CC2=CC(=C(C=C2CC1)O)O.[Cl-]", "cid": 22774, "name": "Compound_22774", "mw": 269.77 }, { "smiles": "COC1=CC=CC=C1N=NC2=CC=CC=C2", "cid": 22776, "name": "Compound_22776", "mw": 212.25 }, { "smiles": "COC1=CC=CC(=C1)N=NC2=CC(=CC=C2)OC", "cid": 22777, "name": "Compound_22777", "mw": 242.28 }, { "smiles": "CC1=C(C(=CC=C1)C)N=NC2=CC=CC=C2C", "cid": 22778, "name": "Compound_22778", "mw": 224.31 }, { "smiles": "CN(C)C(CC1=CC=CC=C1)C2=CC=CC=C2", "cid": 22779, "name": "Compound_22779", "mw": 225.34 }, { "smiles": "CN1C2=C(N=C1NCCO)N(C(=O)N(C2=O)C)C", "cid": 22780, "name": "Compound_22780", "mw": 253.26 }, { "smiles": "CC1(C2=CC=CC=C2[N+](=C1C=CC=C3C(C4=CC=CC=C4N3C)(C)C)C)C.[Cl-]", "cid": 22781, "name": "Compound_22781", "mw": 392.97 }, { "smiles": "C1=CC=C(C(=C1)O)OCC(=O)O", "cid": 22783, "name": "Compound_22783", "mw": 168.15 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)N", "cid": 22784, "name": "Compound_22784", "mw": 202.19 }, { "smiles": "CC1(C(=O)NC(=O)N1)C2CCCCC2", "cid": 22785, "name": "Compound_22785", "mw": 196.25 }, { "smiles": "C1=C(C=C(C=C1Cl)Cl)NC=O", "cid": 22786, "name": "Compound_22786", "mw": 190.03 }, { "smiles": "C1=CC=C(C=C1)C(=O)NCC(=O)S", "cid": 22787, "name": "Compound_22787", "mw": 195.24 }, { "smiles": "CC1(SCCCS1)C2=CC=CC=C2", "cid": 22788, "name": "Compound_22788", "mw": 210.37 }, { "smiles": "C1=CC(=CC=C1C=CC(=O)C2=CC=C(C=C2)Br)Cl", "cid": 22789, "name": "Compound_22789", "mw": 321.6 }, { "smiles": "C1=CC=C(C=C1)CC[NH2+]CCC2=CC=CC=C2.[Cl-]", "cid": 22790, "name": "Compound_22790", "mw": 261.8 }, { "smiles": "C1=CC=C(C=C1)CCNCCC2=CC=CC=C2", "cid": 22791, "name": "Compound_22791", "mw": 225.33 }, { "smiles": "C1CCC(CC1)C(CC2=CC(=C(C(=C2)I)O)I)C(=O)O", "cid": 22792, "name": "Compound_22792", "mw": 500.11 }, { "smiles": "C1=CNC(=O)C(=C1)[N+](=O)[O-]", "cid": 22793, "name": "Compound_22793", "mw": 140.1 }, { "smiles": "C1=CC(=CC(=C1)[As]=O)[N+](=O)[O-]", "cid": 22794, "name": "Compound_22794", "mw": 213.02 }, { "smiles": "CCS(=O)(=O)C1=CC=C(C=C1)N", "cid": 22795, "name": "Compound_22795", "mw": 185.25 }, { "smiles": "CC1=CC(=C(C(=C1)C)[NH3+])C.[Cl-]", "cid": 22796, "name": "Compound_22796", "mw": 171.67 }, { "smiles": "C1=CC=C(C=C1)C=CC2=CN=NC3=CC=CC=C32", "cid": 22797, "name": "Compound_22797", "mw": 232.29 }, { "smiles": "CC[N+](C)(CC)CC[N+]1(CC2=C(C1)C(=C(C(=C2Cl)Cl)Cl)Cl)C.[I-].[I-]", "cid": 22798, "name": "Compound_22798", "mw": 640.0 }, { "smiles": "C(CCCl)COCCCCCl", "cid": 22800, "name": "Compound_22800", "mw": 199.12 }, { "smiles": "CCOC(=O)C(CCOC)C(=O)OCC", "cid": 22801, "name": "Compound_22801", "mw": 218.25 }, { "smiles": "C1CCN(C1)C2CCC3CCCC2C3=O", "cid": 22802, "name": "Compound_22802", "mw": 207.32 }, { "smiles": "CCCCCCCCN(CCCCCCCC)N=O", "cid": 22803, "name": "Compound_22803", "mw": 270.46 }, { "smiles": "CC(=O)O.CN1C2=C(N=CC(=O)[N-]2)N(C1=O)C.[Hg+]", "cid": 22804, "name": "Compound_22804", "mw": 439.8 }, { "smiles": "CN1C2=C(N=CC(=O)N2)N(C1=O)C", "cid": 22805, "name": "Compound_22805", "mw": 180.17 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)S", "cid": 22806, "name": "Compound_22806", "mw": 240.28 }, { "smiles": "C1CS(=O)(=O)CC1N", "cid": 22807, "name": "Compound_22807", "mw": 135.19 }, { "smiles": "C[N+](C)(C)CSC.[Cl-]", "cid": 22808, "name": "Compound_22808", "mw": 155.69 }, { "smiles": "CC(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)O", "cid": 22810, "name": "Compound_22810", "mw": 226.28 }, { "smiles": "CC1(CO1)C2CO2", "cid": 22811, "name": "Compound_22811", "mw": 100.12 }, { "smiles": "CC(=O)OC1=C(C=C(C=C1)Cl)Cl", "cid": 22812, "name": "Compound_22812", "mw": 205.04 }, { "smiles": "C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)C#N", "cid": 22814, "name": "Compound_22814", "mw": 221.26 }, { "smiles": "C[N+](C)(C)COC.[Cl-]", "cid": 22815, "name": "Compound_22815", "mw": 139.63 }, { "smiles": "C1C2=CC=CC=C2C3=C1C(=CC=C3)N", "cid": 22817, "name": "Compound_22817", "mw": 181.24 }, { "smiles": "C1C2=C(C=C(C=C2)N)C3=CC=CC=C31", "cid": 22818, "name": "Compound_22818", "mw": 181.24 }, { "smiles": "C1CC2=CC=CC=C2C1O", "cid": 22819, "name": "Compound_22819", "mw": 134.18 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)N)O)Cl", "cid": 22823, "name": "Compound_22823", "mw": 212.46 }, { "smiles": "CCN(CC)C1=CC(=C(C=C1)N=O)O", "cid": 22825, "name": "Compound_22825", "mw": 194.23 }, { "smiles": "CCOC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4=C(C=CC5=CC(=CC(=C54)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)C.[Na+].[Na+]", "cid": 22827, "name": "Compound_22827", "mw": 704.69 }, { "smiles": "CCOC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4=C(C=CC5=CC(=CC(=C54)S(=O)(=O)O)S(=O)(=O)O)O)C)C", "cid": 22828, "name": "Compound_22828", "mw": 660.73 }, { "smiles": "CC(=O)C(C(=O)NC1=CC=CC=C1OC)N=NC2=C(C=C(C=C2)[N+](=O)[O-])OC", "cid": 22829, "name": "Compound_22829", "mw": 386.36 }, { "smiles": "COC1=CC(=C(C=C1)OC)N=NC2=C(C=CC3=CC=CC=C32)O", "cid": 22830, "name": "Compound_22830", "mw": 308.34 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=CC(=C(C=C3)C4=C(C=C(C=C4)N=NC5=C(C=C6C=C(C=CC6=C5O)S(=O)(=O)[O-])S(=O)(=O)[O-])C)C.[Na+].[Na+]", "cid": 22831, "name": "Compound_22831", "mw": 830.83 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=CC(=C(C=C3)C4=C(C=C(C=C4)N=NC5=C(C=C6C=C(C=CC6=C5O)S(=O)(=O)O)S(=O)(=O)O)C)C", "cid": 22832, "name": "Compound_22832", "mw": 786.87 }, { "smiles": "COC1=CC(=C(C=C1N)OC)Cl", "cid": 22833, "name": "Compound_22833", "mw": 187.63 }, { "smiles": "COC1=C(C=C(C=C1)N=NC2=C(C=C(C=C2)N)N)N=NC3=C(C=C(C=C3)N)N", "cid": 22834, "name": "Compound_22834", "mw": 376.42 }, { "smiles": "CC(=O)C(=NNC1=C(C=C(C=C1)C2=CC(=C(C=C2)NN=C(C(=O)C)C(=O)NC3=CC=CC=C3)Cl)Cl)C(=O)NC4=CC=CC=C4", "cid": 22835, "name": "Compound_22835", "mw": 629.5 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3C2(C)C)C.[Cl-]", "cid": 22836, "name": "Compound_22836", "mw": 368.95 }, { "smiles": "CC1=C(C=C(C=C1)N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C)S(=O)(=O)NC4=CC=CC=C4", "cid": 22839, "name": "Compound_22839", "mw": 527.58 }, { "smiles": "CC1=NN(C(=O)C1N=NC2=CC=CC=C2)C3=C(C=CC(=C3)S(=O)(=O)O)Cl", "cid": 22841, "name": "Compound_22841", "mw": 392.82 }, { "smiles": 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"name": "Compound_22880", "mw": 147.13 }, { "smiles": "C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)[O-])[O-])Cl)Cl.[Na+].[Na+]", "cid": 22882, "name": "Compound_22882", "mw": 400.02 }, { "smiles": "C1=CC(=C(C=C1Cl)CO)OCC(=O)O", "cid": 22883, "name": "Compound_22883", "mw": 216.62 }, { "smiles": "CCC(CC[NH+](C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O.[Cl-]", "cid": 22884, "name": "Compound_22884", "mw": 321.85 }, { "smiles": "CCC(CCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O", "cid": 22885, "name": "Compound_22885", "mw": 285.39 }, { "smiles": "CC[NH+](CC)CCC(C1=CC=CC2=CC=CC=C21)C(=O)O.[Cl-]", "cid": 22886, "name": "Compound_22886", "mw": 321.85 }, { "smiles": "CCN(CC)CCC(C1=CC=CC2=CC=CC=C21)C(=O)O", "cid": 22887, "name": "Compound_22887", "mw": 285.39 }, { "smiles": "C[NH+](C)CCC(C1=CC=CC2=CC=CC=C21)C(=O)O.[Cl-]", "cid": 22888, "name": "Compound_22888", "mw": 293.79 }, { "smiles": "CN(C)CCC(C1=CC=CC2=CC=CC=C21)C(=O)O", "cid": 22889, "name": "Compound_22889", "mw": 257.33 }, { "smiles": "CC1=CC(=CC(=C1N(CC=C)CC=C)C)OC(=O)NC", "cid": 22890, "name": "Compound_22890", "mw": 274.36 }, { "smiles": "CC1=CC(=C(C(=C1)[N+](=O)[O-])N)[N+](=O)[O-]", "cid": 22892, "name": "Compound_22892", "mw": 197.15 }, { "smiles": "CC[NH+](CC)CCCC(C1=CC=CC2=CC=CC=C21)(C(C)C)C(=O)O.[Cl-]", "cid": 22893, "name": "Compound_22893", "mw": 377.96 }, { "smiles": "CCN(CC)CCCC(C1=CC=CC2=CC=CC=C21)(C(C)C)C(=O)O", "cid": 22894, "name": "Compound_22894", "mw": 341.5 }, { "smiles": "C[NH+](C)CCC(CC[NH+](C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O.[Cl-].[Cl-]", "cid": 22895, "name": "Compound_22895", "mw": 401.38 }, { "smiles": "CN(C)CCC(CCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O", "cid": 22896, "name": "Compound_22896", "mw": 328.46 }, { "smiles": "CC[NH+](CC)CCCC(CCC[NH+](CC)CC)(C1=CC=CC2=CC=CC=C21)C(=O)O.[Cl-].[Cl-]", "cid": 22897, "name": "Compound_22897", "mw": 485.54 }, { "smiles": "CCN(CC)CCCC(CCCN(CC)CC)(C1=CC=CC2=CC=CC=C21)C(=O)O", "cid": 22898, "name": "Compound_22898", "mw": 412.62 }, { "smiles": "C[NH+](C)CCCC(CCC[NH+](C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O.[Cl-].[Cl-]", "cid": 22899, "name": "Compound_22899", "mw": 429.43 }, { "smiles": "CN(C)CCCC(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O", "cid": 22900, "name": "Compound_22900", "mw": 356.51 }, { "smiles": "CC1=CC(=C(C(=C1)C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)C", "cid": 22902, "name": "Compound_22902", "mw": 436.49 }, { "smiles": "CC1=CC(=CC=C1)N(C)C(=S)OC2=CC=C(C=C2)C(C)(C)C3=CC=C(C=C3)Cl", "cid": 22903, "name": "Compound_22903", "mw": 409.98 }, { "smiles": "C(CCCCC(=O)O)CCCC=CC(=O)O", "cid": 22904, "name": "Compound_22904", "mw": 228.29 }, { "smiles": "C1=CC=C(C=C1)NC2=C(C=C(C=C2)N=NC3=CC=C(C4=CC=CC=C43)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)O)S(=O)(=O)O", "cid": 22906, "name": "Compound_22906", "mw": 653.7 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)O)O", "cid": 22908, "name": "Compound_22908", "mw": 432.46 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)C4=CC=CC=C4O3", "cid": 22909, "name": "Compound_22909", "mw": 272.3 }, { "smiles": "CC1=C(C(=O)N(N1)C2=CC(=CC=C2)S(=O)(=O)O)N=NC3=C(C(=CC(=C3)Cl)S(=O)(=O)O)O", "cid": 22914, "name": "Compound_22914", "mw": 488.89 }, { "smiles": "C1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O", "cid": 22916, "name": "Compound_22916", "mw": 394.41 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)[N+](=O)[O-])O", "cid": 22917, "name": "Compound_22917", "mw": 293.28 }, { "smiles": "CC1=CC(=C(C=C1)OC)N=NC2=C(C=CC3=CC=CC=C32)O", "cid": 22918, "name": "Compound_22918", "mw": 292.34 }, { "smiles": "CC1=C(C=C(C=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC=C(C=C4)Cl)O", "cid": 22919, "name": "Compound_22919", "mw": 460.88 }, { "smiles": "COC1=CC=CC=C1NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C=CC(=C4)Cl)Cl", "cid": 22920, "name": "Compound_22920", "mw": 466.32 }, { "smiles": "CCCCCC(C)[NH3+].CCCCCC(C)[NH3+].[O-]S(=O)(=O)[O-]", "cid": 22921, "name": "Compound_22921", "mw": 328.52 }, { "smiles": "CC=CC1OCC(O1)C", "cid": 22922, "name": "Compound_22922", "mw": 128.17 }, { "smiles": "CC1CCC2(CC1)OCC(CO2)O", "cid": 22923, "name": "Compound_22923", "mw": 186.25 }, { "smiles": "CC1CC(C2=CC=CC=C12)C3=CC=CC=C3", "cid": 22924, "name": "Compound_22924", "mw": 208.3 }, { "smiles": "CC1=CC(=CC=C1)C2=CC(=C(C=C2)N=NC3=CC(=C(C4=C3C(=CC=C4)S(=O)(=O)[O-])O)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])O)C.[Na+].[Na+]", "cid": 22925, "name": "Compound_22925", "mw": 726.7 }, { "smiles": "CC1=CC(=CC=C1)C2=CC(=C(C=C2)N=NC3=CC(=C(C4=C3C(=CC=C4)S(=O)(=O)O)O)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)O)C", "cid": 22926, "name": "Compound_22926", "mw": 682.74 }, { "smiles": "CC1=C(C=CC(=C1)S(=O)(=O)[O-])N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC=C6OC)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]", "cid": 22927, "name": "Compound_22927", "mw": 902.79 }, { "smiles": "CC1=C(C=CC(=C1)S(=O)(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC=C6OC)S(=O)(=O)O)S(=O)(=O)O", "cid": 22928, "name": "Compound_22928", "mw": 836.84 }, { "smiles": "CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O.C(CO)N(CCO)CCO", "cid": 22929, "name": "Compound_22929", "mw": 389.41 }, { "smiles": "C[N+](C)(C)CCSCC[N+](C)(C)C.[I-].[I-]", "cid": 22930, "name": "Compound_22930", "mw": 460.21 }, { "smiles": "CCCCC(CC)COC(=O)C1=CC=C(C=C1)C(=O)OCC(CC)CCCC", "cid": 22932, "name": "Compound_22932", "mw": 390.56 }, { "smiles": "CC(CO[N+](=O)[O-])O[N+](=O)[O-]", "cid": 22933, "name": "Compound_22933", "mw": 166.09 }, { "smiles": "C[C@@]1(CCC2C1(CCC3C2CC[C@@H]4C3CCC(=O)C4)C)O", "cid": 22934, "name": "Compound_22934", "mw": 290.45 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O", "cid": 22936, "name": "Compound_22936", "mw": 451.46 }, { "smiles": "C1=CC(=CC=C1NC2=C3C(=C(C=C2)NC4=CC=C(C=C4)O)C(=O)C5=C(C3=O)C=CC(=C5O)O)O", "cid": 22937, "name": "Compound_22937", "mw": 454.44 }, { "smiles": "C1CCC(CC1)N2CCOCC2", "cid": 22938, "name": "Compound_22938", "mw": 169.27 }, { "smiles": "C[N+](C)(C)CC1=CC=CC=C1.F[P-](F)(F)(F)(F)F", "cid": 22939, "name": "Compound_22939", "mw": 295.21 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O)OC)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N.[Na+].[Na+]", "cid": 22942, "name": "Compound_22942", "mw": 757.71 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)O)OC)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N", "cid": 22943, "name": "Compound_22943", "mw": 713.75 }, { "smiles": "COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CC[NH2+]2)OC)OC)OC.[Cl-]", "cid": 22944, "name": "Compound_22944", "mw": 379.88 }, { "smiles": "C1CCC2=C(C1)C=CS2", "cid": 22946, "name": "Compound_22946", "mw": 138.23 }, { "smiles": "CC1(C(=O)N(C(=O)N1CO)CO)C", "cid": 22947, "name": "Compound_22947", "mw": 188.18 }, { "smiles": "C1=CC(=C2C(=C1Cl)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Br)[O-])Br)Br)[O-])Br)Cl.[K+].[K+]", "cid": 22948, "name": "Compound_22948", "mw": 792.96 }, { "smiles": "C1=CC(=C2C(=C1Cl)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Br)O)Br)Br)O)Br)Cl", "cid": 22949, "name": "Compound_22949", "mw": 716.79 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC(=CC=C1)CC(=N)[NH2+]CC(C)OC2=CC=CC(=C2)OC", "cid": 22950, "name": "Compound_22950", "mw": 484.62 }, { "smiles": "CC1=CC(=CC=C1)CC(=NCC(C)OC2=CC=CC(=C2)OC)N", "cid": 22951, "name": "Compound_22951", "mw": 312.41 }, { "smiles": "COC1=CC=CC2=C1C(=O)C3=C(C2=O)C(=CC=C3)OC", "cid": 22952, "name": "Compound_22952", "mw": 268.27 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)N)S(=O)(=O)[O-])OC)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])O.[Na+].[Na+]", "cid": 22953, "name": "Compound_22953", "mw": 773.71 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)N)S(=O)(=O)O)OC)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)O", "cid": 22954, "name": "Compound_22954", "mw": 729.75 }, { "smiles": "COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O", "cid": 22955, "name": "Compound_22955", "mw": 327.38 }, { "smiles": "CC1=CC(=CC(=C1CN(C)C)C)OC(=O)NC", "cid": 22956, "name": "Compound_22956", "mw": 236.31 }, { "smiles": "C1COCCN1CC2=C(C=CC(=C2)C3=CC=CC=C3)O", "cid": 22957, "name": "Compound_22957", "mw": 269.34 }, { "smiles": "CCCCCCCCC=CCCCCCCCC[N+](C)(C)CC.[Br-]", "cid": 22958, "name": "Compound_22958", "mw": 404.52 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)C.[Na+].[Na+]", "cid": 22960, "name": "Compound_22960", "mw": 830.83 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)O)S(=O)(=O)O)O)C)C", "cid": 22961, "name": "Compound_22961", "mw": 786.87 }, { "smiles": "C1CCCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC=CC=C2", "cid": 22962, "name": "Compound_22962", "mw": 332.4 }, { "smiles": "C1=CC(=CC=C1C#N)S(=O)(=O)C2=CC=C(C=C2)C#N", "cid": 22963, "name": "Compound_22963", "mw": 268.3 }, { "smiles": "COC(=O)C1=CC2=C(C=C1)OC(=O)C(=C2)C(=O)OC", "cid": 22964, "name": "Compound_22964", "mw": 262.22 }, { "smiles": "CCOC(=O)C1=CC2=C(C=C1)OC(=O)C(=C2)C(=O)OCC", "cid": 22965, "name": "Compound_22965", "mw": 290.27 }, { "smiles": "C1=CC2=C(C=C1C(=O)O)C=C(C(=O)O2)C(=O)O", "cid": 22966, "name": "Compound_22966", "mw": 234.16 }, { "smiles": "COC(=O)C1=CC2=C(C=CC(=C2)C(=O)O)OC1=O", "cid": 22967, "name": "Compound_22967", "mw": 248.19 }, { "smiles": "CCOC(=O)C1=CC2=C(C=CC(=C2)C(=O)O)OC1=O", "cid": 22968, "name": "Compound_22968", "mw": 262.22 }, { "smiles": "CC(=O)C1=CC2=C(C=CC(=C2)C(=O)O)OC1=O", "cid": 22969, "name": "Compound_22969", "mw": 232.19 }, { "smiles": "CC(=O)C1=CC2=C(C=CC(=C2)C(=O)OC)OC1=O", "cid": 22970, "name": "Compound_22970", "mw": 246.22 }, { "smiles": "CCOC(=O)C1=CC2=C(C=C1)OC(=O)C(=C2)C(=O)C", "cid": 22971, "name": "Compound_22971", "mw": 260.25 }, { "smiles": "CC(C)OC(=O)C1=CC2=C(C=C1)OC(=O)C(=C2)C(=O)C", "cid": 22972, "name": "Compound_22972", "mw": 274.27 }, { "smiles": "C1=CC2=C(C=C1C(=O)O)C=C(C(=O)O2)C(=O)C=O", "cid": 22973, "name": "Compound_22973", "mw": 246.17 }, { "smiles": "COC(=O)C1=CC2=C(C=C1)OC(=O)C(=C2)C(=O)C=O", "cid": 22974, "name": "Compound_22974", "mw": 260.2 }, { "smiles": "CCOC(=O)C1=CC2=C(C=C1)OC(=O)C(=C2)C(=O)OC", "cid": 22975, "name": "Compound_22975", "mw": 276.24 }, { "smiles": "CCOC(=O)C1=CC2=C(C=CC(=C2)C(=O)OC)OC1=O", "cid": 22976, "name": "Compound_22976", "mw": 276.24 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N)Cl)Cl)S(=O)(=O)[O-].[Na+].[Na+]", "cid": 22977, "name": "Compound_22977", "mw": 765.57 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N)Cl)Cl)S(=O)(=O)O", "cid": 22978, "name": "Compound_22978", "mw": 721.6 }, { "smiles": "COC1=C(C=C(C=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-])O", "cid": 22979, "name": "Compound_22979", "mw": 487.43 }, { "smiles": "C1=CC(=CC=C1NC2=C(C=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N=NC5=C(C=C(C=C5)N)N)S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC6=C(C=C7C=CC(=CC7=C6O)N=NC8=C(C=C(C=C8)N)N)S(=O)(=O)[O-].[Na+].[Na+].[Na+]", "cid": 22980, "name": "Compound_22980", "mw": 1083.99 }, { "smiles": "C1=CC(=CC=C1NC2=C(C=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N=NC5=C(C=C(C=C5)N)N)S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(C=C7C=CC(=CC7=C6O)N=NC8=C(C=C(C=C8)N)N)S(=O)(=O)O", "cid": 22981, "name": "Compound_22981", "mw": 1018.04 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)OCC[NH+]2CCOC(C2C)C3=CC=CC=C3.[Cl-]", "cid": 22982, "name": "Compound_22982", "mw": 403.95 }, { "smiles": "CC1(CCN(CO1)CCC(=O)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 22983, "name": "Compound_22983", "mw": 309.41 }, { "smiles": "C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)C3=C(C2=O)C=C(C=C3)S(=O)(=O)O", "cid": 22984, "name": "Compound_22984", "mw": 333.28 }, { "smiles": "C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Mn+2]", "cid": 22988, "name": "Compound_22988", "mw": 445.23 }, { "smiles": "CCC(C)(C)C1=CC=C(C=C1)OC(=O)C", "cid": 22990, "name": "Compound_22990", "mw": 206.28 }, { "smiles": "CC[NH+](CC)CCC(C1=CC=CC2=CC=CC=C21)(C(C)C)C(=O)O.[Cl-]", "cid": 22991, "name": "Compound_22991", "mw": 363.93 }, { "smiles": "CCN(CC)CCC(C1=CC=CC2=CC=CC=C21)(C(C)C)C(=O)O", "cid": 22992, "name": "Compound_22992", "mw": 327.47 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(=N2)C3=C(C4=C(N3)C=CC(=C4)Br)O", "cid": 22993, "name": "Compound_22993", "mw": 341.16 }, { "smiles": "CN1C2=C(N=C1SCCN)N(C(=O)N(C2=O)C)C", "cid": 22994, "name": "Compound_22994", "mw": 269.33 }, { "smiles": "C[NH+]1C2=C(N=C1SCCN)N(C(=O)N(C2=O)C)C.[Cl-]", "cid": 22995, "name": "Compound_22995", "mw": 305.79 }, { "smiles": "CCC(C)N(C)C(=O)N1C=NC(=N1)NC=O", "cid": 22996, "name": "Compound_22996", "mw": 225.25 }, { "smiles": "CCNC1=NC(=NC(=N1)OC2=CC=C(C=C2)[N+](=O)[O-])NCC", "cid": 22997, "name": "Compound_22997", "mw": 304.31 }, { "smiles": "CCNC1=NC(=NC(=N1)OC2=CC=CC=C2)NCC", "cid": 22998, "name": "Compound_22998", "mw": 259.31 }, { "smiles": "CCNC1=NC(=NC(=N1)SC2=CC=C(C=C2)C)NCC", "cid": 22999, "name": "Compound_22999", "mw": 289.41 }, { "smiles": "CCNC1=NC(=NC(=N1)OC2=CC=CC=C2)NC(C)C", "cid": 23000, "name": "Compound_23000", "mw": 273.34 }, { "smiles": "CCNC1=NC(=NC(=N1)OC2=CC=CC=C2Cl)NCC", "cid": 23001, "name": "Compound_23001", "mw": 293.76 }, { "smiles": "CCNC1=NC(=NC(=N1)SC2=CC=CC=C2)NCC", "cid": 23002, "name": "Compound_23002", "mw": 275.38 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)C2=CC=C(C=C2)Cl)[NH+](CCO)CCO.[Cl-]", "cid": 23004, "name": "Compound_23004", "mw": 370.28 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)C2=CC=C(C=C2)Cl)N(CCO)CCO", "cid": 23005, "name": "Compound_23005", "mw": 333.82 }, { "smiles": "COCCNC1=NC2=NC(=NC(=C2N=C1C(=O)NCCOC)N)C3=CC=CC=C3", "cid": 23006, "name": "Compound_23006", "mw": 397.44 }, { "smiles": "C(C(=O)O)NC1=NC(=NC(=N1)Cl)NCC(=O)O", "cid": 23007, "name": "Compound_23007", "mw": 261.62 }, { "smiles": "C1COCCN1CCN2C=NC=C2[N+](=O)[O-]", "cid": 23009, "name": "Compound_23009", "mw": 226.24 }, { "smiles": "C1C(O1)CC#N", "cid": 23010, "name": "Compound_23010", "mw": 83.09 }, { "smiles": "CC1=C2C(=CC=C1)C3=CC=CC=C3N2", "cid": 23011, "name": "Compound_23011", "mw": 181.24 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)[Se][Se]C2=CC=CC=C2C(=O)O", "cid": 23012, "name": "Compound_23012", "mw": 400.15 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2Br)N=NC(C#N)C#N", "cid": 23013, "name": "Compound_23013", "mw": 299.13 }, { "smiles": "CCCCOC1=CC=CC=C1CO", "cid": 23014, "name": "Compound_23014", "mw": 180.25 }, { "smiles": "C[NH+](C)CCC[NH2+]C1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-].[Cl-].[Cl-]", "cid": 23015, "name": "Compound_23015", "mw": 397.31 }, { "smiles": "C1=CC(=NC(=C1Cl)Cl)Cl", "cid": 23016, "name": "Compound_23016", "mw": 182.44 }, { "smiles": "C1=C(C(=O)NC(=C1Cl)Cl)Cl", "cid": 23017, "name": "Compound_23017", "mw": 198.44 }, { "smiles": "CCOCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", "cid": 23018, "name": "Compound_23018", "mw": 342.83 }, { "smiles": "CCCCCOC(=O)C1=CC=C(C=C1)O", "cid": 23019, "name": "Compound_23019", "mw": 208.26 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)Cl)Cl)O", "cid": 23020, "name": "Compound_23020", "mw": 571.38 }, { "smiles": "CC(C)C(CCC[NH+]1CCCCC1)(C2=CC=CC3=CC=CC=C32)C(=O)O.[Cl-]", "cid": 23022, "name": "Compound_23022", "mw": 389.97 }, { "smiles": "CC(C)C(CCCN1CCCCC1)(C2=CC=CC3=CC=CC=C32)C(=O)O", "cid": 23023, "name": "Compound_23023", "mw": 353.51 }, { "smiles": "CC(C)C(CCC[NH+]1CCOCC1)(C2=CC=CC3=CC=CC=C32)C(=O)O.[Cl-]", "cid": 23024, "name": "Compound_23024", "mw": 391.94 }, { "smiles": "CC(C)C(CCCN1CCOCC1)(C2=CC=CC3=CC=CC=C32)C(=O)O", "cid": 23025, "name": "Compound_23025", "mw": 355.48 }, { "smiles": "CC(C)NC(=O)C1=C(C=CC(=C1)NC(=O)C)OCC=C", "cid": 23026, "name": "Compound_23026", "mw": 276.34 }, { "smiles": "CC(=O)NC1=CC(=C(C=C1)OCC=C)C(=O)NCC=C", "cid": 23027, "name": "Compound_23027", "mw": 274.32 }, { "smiles": "CC(C(C)OC(=O)NC1=CC=CC=C1)[N+](=O)[O-]", "cid": 23028, "name": "Compound_23028", "mw": 238.24 }, { "smiles": "C1=CC(=CC=C1CCBr)Cl", "cid": 23029, "name": "Compound_23029", "mw": 219.51 }, { "smiles": "CCC(=C(CC)C1=CC=C(C=C1)OC(=O)C)C2=CC=C(C=C2)OC(=O)C", "cid": 23030, "name": "Compound_23030", "mw": 352.43 }, { "smiles": "C(=O)([O-])[O-].[Tl+].[Tl+]", "cid": 23031, "name": "Compound_23031", "mw": 468.77 }, { "smiles": "CC(=O)NC1=C2C(=C(C=C1)NC(=O)C)C(=O)C3=CC=CC=C3C2=O", "cid": 23032, "name": "Compound_23032", "mw": 322.32 }, { "smiles": "CN(C)CCCCC(C#N)C1=CC=CC2=CC=CC=C21", "cid": 23033, "name": "Compound_23033", "mw": 266.39 }, { "smiles": "CC1=CC=CC=C1NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=CC(=C(C=C4Cl)Cl)Cl", "cid": 23034, "name": "Compound_23034", "mw": 484.77 }, { "smiles": "C1=CC=C2C(=C1)C(=C(N2)C3=C(C4=CC=CC=C4N3)O)O", "cid": 23035, "name": "Compound_23035", "mw": 264.28 }, { "smiles": "C[NH+](C)C1=CC=C(C=C1)C2=C3C=CC(=CC3=NC4=C2C=CC(=C4)N)N(C)C.[Cl-]", "cid": 23036, "name": "Compound_23036", "mw": 392.93 }, { "smiles": "CN(C)C1=CC=C(C=C1)C2=C3C=CC(=CC3=NC4=C2C=CC(=C4)N)N(C)C", "cid": 23037, "name": "Compound_23037", "mw": 356.47 }, { "smiles": "C1(=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 23038, "name": "Compound_23038", "mw": 433.16 }, { "smiles": "C[C@H]1C2CN3C=CC4=C5C=CC=CC5=NC4=C3CC2C(=CO1)C(=O)OC", "cid": 23039, "name": "Compound_23039", "mw": 348.4 }, { "smiles": "C[N+](C)(C)C1=CC=C(C=C1)O.[I-]", "cid": 23040, "name": "Compound_23040", "mw": 279.12 }, { "smiles": "C[Se]C1=CC=CC=C1C(=O)O", "cid": 23042, "name": "Compound_23042", "mw": 215.11 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)O)C(=O)OC", "cid": 23043, "name": "Compound_23043", "mw": 208.26 }, { "smiles": "CC1=CC(=C(C=C1)OCC(=O)O)NC(=O)C2=CC(=C(C=C2)Cl)Cl", "cid": 23044, "name": "Compound_23044", "mw": 354.19 }, { "smiles": "CN(C)CCNCC1=NC2=CC=CC=C2SC3=C1C=C(C=C3)Cl", "cid": 23045, "name": "Compound_23045", "mw": 345.9 }, { "smiles": "CC1=C(C=CC(=C1)OP(=O)(OC)OC)SC", "cid": 23046, "name": "Compound_23046", "mw": 262.27 }, { "smiles": "CC1=C(C=CC(=C1)OP(=O)(OC)OC)S(=O)C", "cid": 23047, "name": "Compound_23047", "mw": 278.27 }, { "smiles": "CCN1C2CCCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 23048, "name": "Compound_23048", "mw": 335.49 }, { "smiles": "CC12CCC(CC1)(CC2)OC", "cid": 23049, "name": "Compound_23049", "mw": 154.25 }, { "smiles": "CCCCN(C(=O)OCC)N=O", "cid": 23050, "name": "Compound_23050", "mw": 174.2 }, { "smiles": "CCNC1=NC(=NC(=N1)SC2=CC=C(C=C2)Cl)NCC", "cid": 23051, "name": "Compound_23051", "mw": 309.83 }, { "smiles": "C1C[Hg]CCO1", "cid": 23052, "name": "Compound_23052", "mw": 272.7 }, { "smiles": "CC1=C(C(=CC=C1)Cl)C#N", "cid": 23053, "name": "Compound_23053", "mw": 151.6 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=CC5=CC=CC5=CC(=C43)C=C2", "cid": 23054, "name": "Compound_23054", "mw": 252.32 }, { "smiles": "C1CN1CC(=O)NCCCCCCCNC(=O)CN2CC2", "cid": 23055, "name": "Compound_23055", "mw": 296.42 }, { "smiles": "C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", "cid": 23056, "name": "Compound_23056", "mw": 337.42 }, { "smiles": "COC1CCCCO1", "cid": 23057, "name": "Compound_23057", "mw": 116.16 }, { "smiles": "C[N+](C)(C)CCC1=C(NC2=CC=CC=C21)OC.[I-]", "cid": 23058, "name": "Compound_23058", "mw": 360.24 }, { "smiles": "C[As](=O)([O-])[O-].C[As](=O)([O-])[O-].C[As](=O)([O-])[O-].[Fe].[Fe+3].[Fe+3]", "cid": 23060, "name": "Compound_23060", "mw": 581.4 }, { "smiles": "CCNC1=NC(=NC(=N1)OC2=CC=C(C=C2)Cl)NCC", "cid": 23061, "name": "Compound_23061", "mw": 293.76 }, { "smiles": "C1=CC=C2C(=CC=C(C2=C1)CCl)CCl", "cid": 23062, "name": "Compound_23062", "mw": 225.12 }, { "smiles": "C1=CC2=C(C(=C1)Br)N=C(N2)C(F)(F)F", "cid": 23063, "name": "Compound_23063", "mw": 265.03 }, { "smiles": "C1CCC(CC1)NCC(C2=CC=CC=C2)O", "cid": 23064, "name": "Compound_23064", "mw": 219.33 }, { "smiles": "C1=CC(=C(C=C1N=C=S)Cl)Cl", "cid": 23065, "name": "Compound_23065", "mw": 204.08 }, { "smiles": "CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@](C3CC2)(C)CNCCNC[C@@]4(CCC[C@]5(C4CCC6=C5C=CC(=C6)C(C)C)C)C)C.CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C", "cid": 23066, "name": "Compound_23066", "mw": 947.38 }, { "smiles": "C1=CC(=C[N+](=C1)[O-])O", "cid": 23069, "name": "Compound_23069", "mw": 111.1 }, { "smiles": "C1=CC(=C(N=C1)Br)O", "cid": 23070, "name": "Compound_23070", "mw": 174.0 }, { "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OC3CC4CCCC(C3)N4C", "cid": 23071, "name": "Compound_23071", "mw": 335.49 }, { "smiles": "CC1CC2CC(CC(C1)N2C)OC(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 23072, "name": "Compound_23072", "mw": 335.49 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)OC3CC4CCCC(C3)N4C", "cid": 23073, "name": "Compound_23073", "mw": 335.49 }, { "smiles": "CCN1C2CCCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4C", "cid": 23074, "name": "Compound_23074", "mw": 349.52 }, { "smiles": "CCCN1C2CCCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4C", "cid": 23075, "name": "Compound_23075", "mw": 363.55 }, { "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OC3CC4CCCC(C3)N4CC=C", "cid": 23076, "name": "Compound_23076", "mw": 361.53 }, { "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OC3CC4CCCC(C3)N4CCC5=CC=CC=C5", "cid": 23077, "name": "Compound_23077", "mw": 425.62 }, { "smiles": "CC(C)(C)C1=CC=CC=C1C(C2=CC=CC=C2)OC3CC4CCCC(C3)N4C", "cid": 23078, "name": "Compound_23078", "mw": 377.57 }, { "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OC3CC4CCCC(C3)N4", "cid": 23079, "name": "Compound_23079", "mw": 321.46 }, { "smiles": "CC(CN1C2CCCC1CCC2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", "cid": 23080, "name": "Compound_23080", "mw": 393.53 }, { "smiles": "C1CCC(CC1)C(C2=CC=CC=C2)(C(=O)OCCN3C4CCCC3CCC4)O", "cid": 23081, "name": "Compound_23081", "mw": 385.55 }, { "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)(C(=O)OCCN3C4CCCC3CCC4)O", "cid": 23082, "name": "Compound_23082", "mw": 393.53 }, { "smiles": "C1CC2CCCC(C1)N2CCOC(=O)C(C3=CC=CC=C3)(C4=CC=C(C=C4)Cl)O", "cid": 23083, "name": "Compound_23083", "mw": 413.95 }, { "smiles": "C1CC2CC(CC(C1)N2CCC3=CC=CC=C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O", "cid": 23084, "name": "Compound_23084", "mw": 455.6 }, { "smiles": "CN1C2CCCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "cid": 23086, "name": "Compound_23086", "mw": 355.91 }, { "smiles": "CCCCOC(=O)C(=C)C#N", "cid": 23087, "name": "Compound_23087", "mw": 153.18 }, { "smiles": "C1=CC=C(C=C1)C(=CCl)Cl", "cid": 23088, "name": "Compound_23088", "mw": 173.04 }, { "smiles": "CCCCSCCOC=C", "cid": 23089, "name": "Compound_23089", "mw": 160.28 }, { "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)[N+](=O)[O-])Br", "cid": 23090, "name": "Compound_23090", "mw": 310.03 }, { "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)Br)[N+](=O)[O-]", "cid": 23091, "name": "Compound_23091", "mw": 310.03 }, { "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]", "cid": 23092, "name": "Compound_23092", "mw": 276.13 }, { "smiles": "C1=C2C(=C(C(=C1Cl)Cl)[N+](=O)[O-])N=C(N2)C(F)(F)F", "cid": 23094, "name": "Compound_23094", "mw": 300.02 }, { "smiles": "C1=C2C(=C(C(=C1[N+](=O)[O-])Cl)Cl)N=C(N2)C(F)(F)F", "cid": 23095, "name": "Compound_23095", "mw": 300.02 }, { "smiles": "C1=C2C(=C(C(=C1Cl)[N+](=O)[O-])Cl)N=C(N2)C(F)(F)F", "cid": 23096, "name": "Compound_23096", "mw": 300.02 }, { "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)Br)Br", "cid": 23097, "name": "Compound_23097", "mw": 343.93 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)N=O", "cid": 23098, "name": "Compound_23098", "mw": 157.17 }, { "smiles": "C1CN1C(=O)NCCCCNC(=O)N2CC2", "cid": 23100, "name": "Compound_23100", "mw": 226.28 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=CC=C3S(=O)O)O", "cid": 23101, "name": "Compound_23101", "mw": 312.35 }, { "smiles": "CCC1=NN(C2=C1CCN(C2=O)C3=CC=CC=C3)C4=CC=C(C=C4)F", "cid": 23102, "name": "Compound_23102", "mw": 335.38 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OCC=C", "cid": 23103, "name": "Compound_23103", "mw": 191.23 }, { "smiles": "CC=C(C)C(=O)OC", "cid": 23104, "name": "Compound_23104", "mw": 114.14 }, { "smiles": "CC(C)CCOC(=O)CCCCC(=O)OCCC(C)C", "cid": 23105, "name": "Compound_23105", "mw": 286.41 }, { "smiles": "COC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)Cl", "cid": 23107, "name": "Compound_23107", "mw": 279.13 }, { "smiles": "C1=C(C(=CC(=C1Cl)[N+](=O)[O-])Cl)N", "cid": 23108, "name": "Compound_23108", "mw": 207.02 }, { "smiles": "CC1=CC(=C(C=C1)O)Br", "cid": 23109, "name": "Compound_23109", "mw": 187.04 }, { "smiles": "CSCCSC", "cid": 23110, "name": "Compound_23110", "mw": 122.26 }, { "smiles": "C1CC2=CC=CC3=C2C4=C(C=CC=C41)C=C3", "cid": 23111, "name": "Compound_23111", "mw": 204.27 }, { "smiles": "CCOC(=O)NC(=O)CC#N", "cid": 23112, "name": "Compound_23112", "mw": 156.14 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)OC(=O)C2=CN=CC=C2", "cid": 23113, "name": "Compound_23113", "mw": 243.22 }, { "smiles": "CCC1=CC(=CC(=C1)C)C(C)(C)C", "cid": 23114, "name": "Compound_23114", "mw": 176.3 }, { "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)Cl", "cid": 23115, "name": "Compound_23115", "mw": 200.67 }, { "smiles": "C1=CC(=CC=C1NCSC2=CC=C(C=C2)Cl)[N+](=O)[O-]", "cid": 23116, "name": "Compound_23116", "mw": 294.76 }, { "smiles": "C1CCC(CC1)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])OC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]", "cid": 23117, "name": "Compound_23117", "mw": 432.35 }, { "smiles": "C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=C1C=C(C=C3)O", "cid": 23119, "name": "Compound_23119", "mw": 227.22 }, { "smiles": "CCCCOC(=O)COCC(=O)OCCCC", "cid": 23120, "name": "Compound_23120", "mw": 246.3 }, { "smiles": "CN(C(=O)C(=O)N)C(=O)N", "cid": 23121, "name": "Compound_23121", "mw": 145.12 }, { "smiles": "CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)N=C=S", "cid": 23123, "name": "Compound_23123", "mw": 375.62 }, { "smiles": "CC1=CC(=C(C(=C1N)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O)C)C)N)S(=O)(=O)O", "cid": 23125, "name": "Compound_23125", "mw": 574.62 }, { "smiles": "C1C2=C(C=CC(=C2)N)C3=C1C=C(C=C3)Br", "cid": 23126, "name": "Compound_23126", "mw": 260.13 }, { "smiles": "C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=C1C=C(C=C3)Br", "cid": 23127, "name": "Compound_23127", "mw": 290.12 }, { "smiles": "CC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 23128, "name": "Compound_23128", "mw": 195.48 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2[As](=O)(O)O", "cid": 23129, "name": "Compound_23129", "mw": 278.14 }, { "smiles": "CC12CCC3=C(C1CCC2O)C=CC4=C3C=CC(=C4)O", "cid": 23130, "name": "Compound_23130", "mw": 268.36 }, { "smiles": "CC(C[NH+](C)C)N1C2=CC=CC=C2N=C1CC3=CC=CC=C3.[Cl-]", "cid": 23131, "name": "Compound_23131", "mw": 329.88 }, { "smiles": "CC(CN(C)C)N1C2=CC=CC=C2N=C1CC3=CC=CC=C3", "cid": 23132, "name": "Compound_23132", "mw": 293.41 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(C(=O)N2)N=NC3=C(C(=CC(=C3)S(=O)(=O)[O-])[N+](=O)[O-])O.O.[Na+].[Cr]", "cid": 23133, "name": "Compound_23133", "mw": 498.33 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(C(=O)N2)N=NC3=C(C(=CC(=C3)S(=O)(=O)O)[N+](=O)[O-])O", "cid": 23134, "name": "Compound_23134", "mw": 406.33 }, { "smiles": "C1=CC=C(C=C1)C(=O)OCC(=O)CBr", "cid": 23136, "name": "Compound_23136", "mw": 257.08 }, { "smiles": "CC(=O)COC(=O)C1=CC=CC=C1", "cid": 23137, "name": "Compound_23137", "mw": 178.19 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC(=C(C=C2)O)Cl", "cid": 23138, "name": "Compound_23138", "mw": 232.67 }, { "smiles": "C1=CC(=CC=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)N(CCC#N)CCO", "cid": 23139, "name": "Compound_23139", "mw": 373.8 }, { "smiles": "CCOC1=C(C=C(C=C1)CC2=[NH+]C(=CC3=CC(=C(C=C32)OC)OC)C)OC.OP(=O)(O)[O-]", "cid": 23140, "name": "Compound_23140", "mw": 465.44 }, { "smiles": "CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCCO5)C", "cid": 23141, "name": "Compound_23141", "mw": 402.6 }, { "smiles": "CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NN5", "cid": 23142, "name": "Compound_23142", "mw": 336.48 }, { "smiles": "CC1=CC=CC=C1N=NC2=CC=CC=C2", "cid": 23143, "name": "Compound_23143", "mw": 196.25 }, { "smiles": "CCCC(=O)OCC(=O)[C@]1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O", "cid": 23144, "name": "Compound_23144", "mw": 432.56 }, { "smiles": "CCC(C)C(CC[NH+](C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O.[Cl-]", "cid": 23145, "name": "Compound_23145", "mw": 349.9 }, { "smiles": "CCC(C)C(CCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O", "cid": 23146, "name": "Compound_23146", "mw": 313.44 }, { "smiles": "CC(CC[NH+](C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O.[Cl-]", "cid": 23147, "name": "Compound_23147", "mw": 307.82 }, { "smiles": "CC(CCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O", "cid": 23148, "name": "Compound_23148", "mw": 271.36 }, { "smiles": "C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C.[Cl-]", "cid": 23149, "name": "Compound_23149", "mw": 377.87 }, { "smiles": "CC1=CC(=C2CCCC2=C1C)C", "cid": 23150, "name": "Compound_23150", "mw": 160.26 }, { "smiles": "CC1=C2CCCC2=C(C=C1)C", "cid": 23151, "name": "Compound_23151", "mw": 146.23 }, { "smiles": "CC(C)C(CCCC[NH+](C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O.[Cl-]", "cid": 23152, "name": "Compound_23152", "mw": 363.93 }, { "smiles": "CC(C)C(CCCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O", "cid": 23153, "name": "Compound_23153", "mw": 327.47 }, { "smiles": "CC(C)OC1=NC(=NC(=N1)Cl)Cl", "cid": 23154, "name": "Compound_23154", "mw": 208.05 }, { "smiles": "C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)N", "cid": 23155, "name": "Compound_23155", "mw": 351.41 }, { "smiles": "C1CN(CC2=CC=CC=C21)C=C(C#N)C#N", "cid": 23156, "name": "Compound_23156", "mw": 209.25 }, { "smiles": "CN(C)CCCNC1=C2C=CC=C(C2=NC3=CC=CC=C31)[N+](=O)[O-]", "cid": 23157, "name": "Compound_23157", "mw": 324.38 }, { "smiles": "CCC(=O)C(CC)(CCCN(C)C)C1=CC=CC2=CC=CC=C21", "cid": 23159, "name": "Compound_23159", "mw": 311.47 }, { "smiles": "CC(C)C(CCCN1CCCC1)(C#N)C2=CC=CC3=CC=CC=C32", "cid": 23160, "name": "Compound_23160", "mw": 320.48 }, { "smiles": "CC(C)C(CCCN1CCCC1)(C2=CC=CC3=CC=CC=C32)C(=O)N", "cid": 23161, "name": "Compound_23161", "mw": 338.5 }, { "smiles": "CC(C)C(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)OC", "cid": 23162, "name": "Compound_23162", "mw": 327.47 }, { "smiles": "CCOC(=O)C(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(C)C", "cid": 23163, "name": "Compound_23163", "mw": 341.5 }, { "smiles": "CCN(CC)CCCC(C#N)(C1=CC=CC2=CC=CC=C21)C(C)C", "cid": 23164, "name": "Compound_23164", "mw": 322.5 }, { "smiles": "CCOC(=O)C1(CCCN(CC1)C)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 23165, "name": "Compound_23165", "mw": 453.49 }, { "smiles": "CCCCCCCOC(=O)C(=C)C#N", "cid": 23166, "name": "Compound_23166", "mw": 195.26 }, { "smiles": "CCCCCCCCOC(=O)C(=C)C#N", "cid": 23167, "name": "Compound_23167", "mw": 209.29 }, { "smiles": "C[N+](C)(C)CCCO.[Cl-]", "cid": 23168, "name": "Compound_23168", "mw": 153.65 }, { "smiles": "CCCCCCCCCCC(CCCCCCCCCC)C1CCCC1", "cid": 23170, "name": "Compound_23170", "mw": 364.7 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCC1CCCC1", "cid": 23171, "name": "Compound_23171", "mw": 364.7 }, { "smiles": "C1COC(O1)C2OCCO2", "cid": 23172, "name": "Compound_23172", "mw": 146.14 }, { "smiles": "C1CCCCCOCCCCOC(=O)CCCC1", "cid": 23173, "name": "Compound_23173", "mw": 256.39 }, { "smiles": "C1CC(=C2CCC2)C1", "cid": 23174, "name": "Compound_23174", "mw": 108.18 }, { "smiles": "COC1=CC=C(C=C1)C2SCCS2", "cid": 23175, "name": "Compound_23175", "mw": 212.34 }, { "smiles": "CC(C)N(C)C(=NC(=NC1=CC=C(C=C1)Cl)N)N", "cid": 23177, "name": "Compound_23177", "mw": 267.76 }, { "smiles": "CC=CCCC(=O)C", "cid": 23178, "name": "Compound_23178", "mw": 112.17 }, { "smiles": "C1=CC(=C(C(=C1Cl)C=C(C#N)C#N)Cl)Cl", "cid": 23179, "name": "Compound_23179", "mw": 257.51 }, { "smiles": "CN(C)CC(C1=CC=CC=C1)OC", "cid": 23180, "name": "Compound_23180", "mw": 179.26 }, { "smiles": "CCN(CC)C(=O)OCC1(COC1)COC(=O)N(CC)CC", "cid": 23181, "name": "Compound_23181", "mw": 316.4 }, { "smiles": "CC1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)C)C4=CC=C(C=C4)C", "cid": 23182, "name": "Compound_23182", "mw": 351.45 }, { "smiles": "CC(C)C(CCC[NH+](C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O.[Cl-]", "cid": 23183, "name": "Compound_23183", "mw": 349.9 }, { "smiles": "CC(C)C(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O", "cid": 23184, "name": "Compound_23184", "mw": 313.44 }, { "smiles": "CC(C)C(CCC[NH+]1CCCC1)(C2=CC=CC3=CC=CC=C32)C(=O)O.[Cl-]", "cid": 23185, "name": "Compound_23185", "mw": 375.94 }, { "smiles": "CC(C)C(CCCN1CCCC1)(C2=CC=CC3=CC=CC=C32)C(=O)O", "cid": 23186, "name": "Compound_23186", "mw": 339.48 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CN2CCCCC2)C3=CC=CC=C3.CCO", "cid": 23187, "name": "Compound_23187", "mw": 375.47 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CN2CCCCC2)C3=CC=CC=C3", "cid": 23188, "name": "Compound_23188", "mw": 329.4 }, { "smiles": "CC1=CC(N=N1)C(=O)NNC(C)C", "cid": 23189, "name": "Compound_23189", "mw": 182.23 }, { "smiles": "C1=CN=C(C2=C1N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N", "cid": 23190, "name": "Compound_23190", "mw": 266.26 }, { "smiles": "COC1=CC=C(C=C1)NC2=NC(=NC(=N2)Cl)NC3=CC=C(C=C3)OC", "cid": 23191, "name": "Compound_23191", "mw": 357.8 }, { "smiles": "CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)OC(=O)C)OC(=O)C", "cid": 23192, "name": "Compound_23192", "mw": 369.33 }, { "smiles": "CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C", "cid": 23193, "name": "Compound_23193", "mw": 411.37 }, { "smiles": "CCCCCCCCCCCC1=CC=CC=C1", "cid": 23194, "name": "Compound_23194", "mw": 232.41 }, { "smiles": "CCC1(CC(C(O1)C)O)CC", "cid": 23195, "name": "Compound_23195", "mw": 158.24 }, { "smiles": "CCCC1(CC(C(O1)C)O)C", "cid": 23196, "name": "Compound_23196", "mw": 158.24 }, { "smiles": "CCCC1(CC(C(O1)C)O)CC", "cid": 23197, "name": "Compound_23197", "mw": 172.27 }, { "smiles": "C1=CC(=CC=C1CCC(=O)O)N(CCCl)CCCl", "cid": 23198, "name": "Compound_23198", "mw": 290.19 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)Cl.Cl", "cid": 23201, "name": "Compound_23201", "mw": 342.27 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)Cl", "cid": 23202, "name": "Compound_23202", "mw": 305.8 }, { "smiles": "CCCCC=CC=CC=O", "cid": 23203, "name": "Compound_23203", "mw": 138.21 }, { "smiles": "CC1=CCC(C=CCC(=CCC1)C)(C)C", "cid": 23204, "name": "Compound_23204", "mw": 204.36 }, { "smiles": "C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2", "cid": 23205, "name": "Compound_23205", "mw": 262.3 }, { "smiles": "CNC(=O)NC(=O)C1=CC=CC=C1OC", "cid": 23206, "name": "Compound_23206", "mw": 208.22 }, { "smiles": "CN(C)C(=O)CNC(=O)C1=CC=CC=C1OCC(=O)N(C)C", "cid": 23207, "name": "Compound_23207", "mw": 307.35 }, { "smiles": "CN(C)C(=O)COC(=O)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 23208, "name": "Compound_23208", "mw": 297.31 }, { "smiles": "CN(C)C(=O)COC1=CC=CC=C1C(=O)N", "cid": 23209, "name": "Compound_23209", "mw": 222.24 }, { "smiles": "CN(C)C(=O)C1=CC=CC=C1OCC(=O)O", "cid": 23210, "name": "Compound_23210", "mw": 223.23 }, { "smiles": "CN(C)C(=O)C=CC1=CC=C(O1)[N+](=O)[O-]", "cid": 23211, "name": "Compound_23211", "mw": 210.19 }, { "smiles": "CCNC(=O)C=CC1=CC=C(O1)[N+](=O)[O-]", "cid": 23212, "name": "Compound_23212", "mw": 210.19 }, { "smiles": "C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CC(=O)C4=CC=CC=C4.Cl.Cl", "cid": 23213, "name": "Compound_23213", "mw": 411.33 }, { "smiles": "C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CC(=O)C4=CC=CC=C4", "cid": 23214, "name": "Compound_23214", "mw": 338.41 }, { "smiles": "C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CC(=O)C4=CC5=C(C=C4)OCO5.Cl.Cl", "cid": 23215, "name": "Compound_23215", "mw": 455.34 }, { "smiles": "C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CC(=O)C4=CC5=C(C=C4)OCO5", "cid": 23216, "name": "Compound_23216", "mw": 382.42 }, { "smiles": "CCCCCCCCCCCCCCCC=C", "cid": 23217, "name": "Compound_23217", "mw": 238.46 }, { "smiles": "C1=CC=C(C=C1)CCNC(=O)NC(=O)N", "cid": 23219, "name": "Compound_23219", "mw": 207.23 }, { "smiles": "CN(CCC1=CC=CC=C1)C(=O)NC(=O)N", "cid": 23220, "name": "Compound_23220", "mw": 221.26 }, { "smiles": "C1=CC=C(C=C1)CCCNC(=O)NC(=O)N", "cid": 23221, "name": "Compound_23221", "mw": 221.26 }, { "smiles": "C1=CC=C(C=C1)CCCCNC(=O)NC(=O)N", "cid": 23222, "name": "Compound_23222", "mw": 235.29 }, { "smiles": "COC1=CC=C(C=C1)CCNC(=O)NC(=O)N", "cid": 23223, "name": "Compound_23223", "mw": 237.26 }, { "smiles": "CC(C)C(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)OC3=CC=CC=C3", "cid": 23225, "name": "Compound_23225", "mw": 389.54 }, { "smiles": "CCN(CC)CCCC(C#N)C1=CC=CC2=CC=CC=C21", "cid": 23226, "name": "Compound_23226", "mw": 280.42 }, { "smiles": "CCN(CC)CCCC(C1=CC=CC2=CC=CC=C21)(C(C)C)C(=O)OCC", "cid": 23227, "name": "Compound_23227", "mw": 369.55 }, { "smiles": "CCOC(=O)NCN(C)C", "cid": 23228, "name": "Compound_23228", "mw": 146.19 }, { "smiles": "CC(=O)C1=CC(=CC=C1)C(=O)C", "cid": 23229, "name": "Compound_23229", "mw": 162.19 }, { "smiles": "C1=CC(=CC=C1NC=O)S(=O)(=O)C2=CC=C(C=C2)NC=O", "cid": 23230, "name": "Compound_23230", "mw": 304.33 }, { "smiles": "C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3C2C(C[C@]4([C@@]3(CCC4C5=CC(=O)OC5)O)C=O)O)O)O", "cid": 23232, "name": "Compound_23232", "mw": 420.5 }, { "smiles": "CC(=O)N=C1CC=C2C=C(C(=C(C2C34C1=CC(=O)C(O3)(C=C4)OC)OC)OC)OC", "cid": 23233, "name": "Compound_23233", "mw": 413.43 }, { "smiles": "CCC=CCC=O", "cid": 23234, "name": "Compound_23234", "mw": 98.14 }, { "smiles": "CCCCCCOC(=O)C1=CC=CC=C1", "cid": 23235, "name": "Compound_23235", "mw": 206.29 }, { "smiles": "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(C=CO5)O", "cid": 23236, "name": "Compound_23236", "mw": 328.28 }, { "smiles": "CCC(C)OC", "cid": 23238, "name": "Compound_23238", "mw": 88.15 }, { "smiles": "CCC1=NC2=CC=CC=C2O1", "cid": 23239, "name": "Compound_23239", "mw": 147.18 }, { "smiles": "CCCCCCC1=NC2=CC=CC=C2O1", "cid": 23240, "name": "Compound_23240", "mw": 203.29 }, { "smiles": "CCCCCCCC1=NC2=CC=CC=C2O1", "cid": 23241, "name": "Compound_23241", "mw": 217.31 }, { "smiles": "CCOC(=O)C(=NNC1=CC=C(C=C1)C)C#N", "cid": 23242, "name": "Compound_23242", "mw": 231.26 }, { "smiles": "C1CN(CCC1C2CCN(CC2)CCCl)CCCl", "cid": 23243, "name": "Compound_23243", "mw": 293.28 }, { "smiles": "CC=C(C)C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C.CC=C(C)C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C", "cid": 23244, "name": "Compound_23244", "mw": 2262.54 }, { "smiles": "CCCCC(=O)C1CC2=CC=CC=C12", "cid": 23246, "name": "Compound_23246", "mw": 188.27 }, { "smiles": "C1C(C2=CC=CC=C21)C(=O)C3=CC=CC=C3", "cid": 23247, "name": "Compound_23247", "mw": 208.26 }, { "smiles": "C1C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3", "cid": 23248, "name": "Compound_23248", "mw": 222.29 }, { "smiles": "CN(C(=N[N+](=O)[O-])N)[N+](=O)[O-]", "cid": 23249, "name": "Compound_23249", "mw": 163.09 }, { "smiles": "CCCCCCCCCCCCCCCCC1CCCCC1", "cid": 23250, "name": "Compound_23250", "mw": 308.59 }, { "smiles": "C1C(C2=CC=CC=C21)C(=NO)CC3=CC=CC=C3", "cid": 23251, "name": "Compound_23251", "mw": 237.3 }, { "smiles": "CC(=NOC)C1CC2=CC=CC=C12", "cid": 23252, "name": "Compound_23252", "mw": 175.23 }, { "smiles": "CC(CON=C(C)C1CC2=CC=CC=C12)O", "cid": 23253, "name": "Compound_23253", "mw": 219.28 }, { "smiles": "CC(=NOC(=O)C)C1CC2=CC=CC=C12", "cid": 23254, "name": "Compound_23254", "mw": 203.24 }, { "smiles": "CC(=NOCC=C)C1CC2=CC=CC=C12", "cid": 23255, "name": "Compound_23255", "mw": 201.27 }, { "smiles": "CC1=C(C(=NN1)Cl)[N+](=O)[O-]", "cid": 23256, "name": "Compound_23256", "mw": 161.55 }, { "smiles": "CCCCCCCCCCCCCCCCCCN(CCCN(CCO)CCO)CCO.F.F", "cid": 23257, "name": "Compound_23257", "mw": 498.78 }, { "smiles": "CCCCCCCCCCCCCCCCCCN(CCCN(CCO)CCO)CCO", "cid": 23258, "name": "Compound_23258", "mw": 458.77 }, { "smiles": "C(C(Cl)(Cl)Cl)(C(Cl)(Cl)Cl)(C(Cl)(Cl)Cl)Cl", "cid": 23259, "name": "Compound_23259", "mw": 402.57 }, { "smiles": "CC(=O)OC1CN2CCC1CC2.C1=CC=C(C(=C1)C(=O)O)O", "cid": 23260, "name": "Compound_23260", "mw": 307.35 }, { "smiles": "CN(C)CCOC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl", "cid": 23262, "name": "Compound_23262", "mw": 333.88 }, { "smiles": "C1=CC=C(C=C1)C2=NN=C(N=N2)C3=CC=CC=C3", "cid": 23263, "name": "Compound_23263", "mw": 234.26 }, { "smiles": "C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2Cl", "cid": 23265, "name": "Compound_23265", "mw": 231.68 }, { "smiles": "CN[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@H]([C@@]2(C=O)O)CO)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H]([C@H]3O)O)N=C(N)N)O)N=C(N)N)CO)O)O", "cid": 23267, "name": "Compound_23267", "mw": 597.58 }, { "smiles": "CCCCCCC(CCCCC)O", "cid": 23268, "name": "Compound_23268", "mw": 186.34 }, { "smiles": "C1COC(=O)C1C2=CC=CC=C2", "cid": 23269, "name": "Compound_23269", "mw": 162.19 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=CC3=CC(=CC(=C32)N)S(=O)(=O)O)S(=O)(=O)O", "cid": 23270, "name": "Compound_23270", "mw": 473.51 }, { "smiles": "C1=CC(=C2C(=C1O)C(=O)C3=C(C=CC(=C3C2=O)O)Cl)Cl", "cid": 23271, "name": "Compound_23271", "mw": 309.1 }, { "smiles": "CC(C)(C)N=O", "cid": 23272, "name": "Compound_23272", "mw": 87.12 }, { "smiles": "CN(C)CCC1=CNC2=C1C=C(C=C2)N(C)C", "cid": 23273, "name": "Compound_23273", "mw": 231.34 }, { "smiles": "CN(C)C1=CC2=C(C=C1)NC=C2", "cid": 23274, "name": "Compound_23274", "mw": 160.22 }, { "smiles": "CN(C)C1=CC2=C(C=C1)NC=C2CC#N", "cid": 23275, "name": "Compound_23275", "mw": 199.26 }, { "smiles": "CN(C)CC1=CNC2=C1C=C(C=C2)N(C)C", "cid": 23276, "name": "Compound_23276", "mw": 217.32 }, { "smiles": "CN(C)C1=CC2=C(C=C1)NC=C2C=O", "cid": 23277, "name": "Compound_23277", "mw": 188.23 }, { "smiles": "CN(C)C1=CC2=C(C=C1)NC=C2C(=O)C3=CC=CC=C3", "cid": 23278, "name": "Compound_23278", "mw": 264.33 }, { "smiles": "CN(C)C1=CC2=C(C=C1)NC=C2CC3=CC=CC=C3", "cid": 23279, "name": "Compound_23279", "mw": 250.34 }, { "smiles": "CCCCCCCCCCCCNCCNCCNCC(=O)O", "cid": 23280, "name": "Compound_23280", "mw": 329.53 }, { "smiles": "C[N+](C)(C)C1=CC2=C(C=C1)NC=C2.[Cl-]", "cid": 23281, "name": "Compound_23281", "mw": 210.71 }, { "smiles": "CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C", "cid": 23284, "name": "Compound_23284", "mw": 286.41 }, { "smiles": "CN(C)C1=CC(=CC=C1)Cl", "cid": 23285, "name": "Compound_23285", "mw": 155.63 }, { "smiles": "C1CCC(C(C1)N)O", "cid": 23286, "name": "Compound_23286", "mw": 115.18 }, { "smiles": "C1C(C1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C4=CC=NC=C4", "cid": 23287, "name": "Compound_23287", "mw": 301.39 }, { "smiles": "CN(C)C1=CC2=C(C=C1)NC=C2CN3CCCCC3", "cid": 23288, "name": "Compound_23288", "mw": 257.38 }, { "smiles": "CN(C)C1=CC2=C(C=C1)NC=C2C(=O)CBr", "cid": 23289, "name": "Compound_23289", "mw": 281.15 }, { "smiles": "CCCCCC1=CC=C(C=C1)C=O", "cid": 23290, "name": "Compound_23290", "mw": 176.26 }, { "smiles": "C(C(=O)NN)SSCC(=O)NN", "cid": 23291, "name": "Compound_23291", "mw": 210.28 }, { "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)CO)O)OC)O", "cid": 23292, "name": "Compound_23292", "mw": 550.69 }, { "smiles": "C1CC(CNC1)O", "cid": 23293, "name": "Compound_23293", "mw": 101.15 }, { "smiles": "CCC(C)OC(C)CC", "cid": 23294, "name": "Compound_23294", "mw": 130.23 }, { "smiles": "CCC1=NC(=NC(=N1)OCC)NCC", "cid": 23295, "name": "Compound_23295", "mw": 196.25 }, { "smiles": "CC(C)CCCC(C)CCCC(C)C", "cid": 23296, "name": "Compound_23296", "mw": 198.39 }, { "smiles": "CC(C(C)Cl)N=O.CC(C(C)Cl)N=O", "cid": 23297, "name": "Compound_23297", "mw": 243.13 }, { "smiles": "CC(C(C)Cl)N=O", "cid": 23298, "name": "Compound_23298", "mw": 121.57 }, { "smiles": "C1=CC2=C(C=C1Cl)NC(=N2)C(C(C(F)(F)F)(F)F)(F)F", "cid": 23299, "name": "Compound_23299", "mw": 320.59 }, { "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)O)O", "cid": 23302, "name": "Compound_23302", "mw": 534.65 }, { "smiles": "CC1C[C@]2(C(O2)C)C(=O)OC3CCN4C3C(=CC4)COC(=O)C1(C)O", "cid": 23303, "name": "Compound_23303", "mw": 351.4 }, { "smiles": "CC1CC2=CC=CC=C2N1", "cid": 23305, "name": "Compound_23305", "mw": 133.19 }, { "smiles": "CC1=C2C=C(C(=CC2=CC3=[N+]1C=CC4=CC(=C(C=C43)OC)OC)OC)OC.[Cl-]", "cid": 23306, "name": "Compound_23306", "mw": 399.87 }, { "smiles": "CC1=C(C(=CC=C1)C(C)(C)C)NC(=O)CBr", "cid": 23309, "name": "Compound_23309", "mw": 284.2 }, { "smiles": "C[C@]12CCC3[C@]4(CC[C@@H](C[C@H]4C[C@H]5C3([C@]1(CC[C@@H]2C6=CC(=O)OC6)O)O5)O)C", "cid": 23310, "name": "Compound_23310", "mw": 388.5 }, { "smiles": "CC12CCC3C(C1CCC(=O)O2)C=CC4=CC(=O)C=CC34C", "cid": 23311, "name": "Compound_23311", "mw": 298.38 }, { "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O", "cid": 23312, "name": "Compound_23312", "mw": 566.64 }, { "smiles": "C[C@@H]1CCCC[C@H]1C", "cid": 23313, "name": "Compound_23313", "mw": 112.22 }, { "smiles": "C[N+](C)(C)CC1=CNC2=C1C=C(C=C2)[N+](C)(C)C.[I-].[I-]", "cid": 23314, "name": "Compound_23314", "mw": 501.19 }, { "smiles": "CN(C)C1=CC2=C(C=C1)NC=C2C(=O)C(F)(F)F", "cid": 23316, "name": "Compound_23316", "mw": 256.23 }, { "smiles": "CCN(CC)CC(=O)C1=CNC2=C1C=C(C=C2)N(C)C", "cid": 23317, "name": "Compound_23317", "mw": 273.38 }, { "smiles": "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(CCO5)O", "cid": 23318, "name": "Compound_23318", "mw": 330.29 }, { "smiles": "C1=CC(=CC=C1[NH3+])OCCCCCCOC2=CC=C(C=C2)[NH3+].[Cl-].[Cl-]", "cid": 23319, "name": "Compound_23319", "mw": 373.32 }, { "smiles": "C1=CC(=CC=C1N)OCCCCCCOC2=CC=C(C=C2)N", "cid": 23320, "name": "Compound_23320", "mw": 300.4 }, { "smiles": "C1=CN(C=CC1=O)O", "cid": 23321, "name": "Compound_23321", "mw": 111.1 }, { "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4C(CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O", "cid": 23323, "name": "Compound_23323", "mw": 568.66 }, { "smiles": "CC(=O)NC1=C(C2=C(C=C1)C3=CC=CC=C3C2)OC", "cid": 23324, "name": "Compound_23324", "mw": 253.3 }, { "smiles": "COC1=C(C=CC2=C1CC3=CC=CC=C32)[NH3+].[Cl-]", "cid": 23325, "name": "Compound_23325", "mw": 247.72 }, { "smiles": "COC1=C(C=CC2=C1CC3=CC=CC=C32)N", "cid": 23326, "name": "Compound_23326", "mw": 211.26 }, { "smiles": "C(CC(=O)O)[C@H](C(=O)O)N", "cid": 23327, "name": "Compound_23327", "mw": 147.13 }, { "smiles": "CC[N+](CC)(CC)CCC1=CC=CC=N1.[I-]", "cid": 23328, "name": "Compound_23328", "mw": 334.25 }, { "smiles": "C[N+](C)(C)CCC1=CC=CC=N1.[I-]", "cid": 23330, "name": "Compound_23330", "mw": 292.16 }, { "smiles": "C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2", "cid": 23332, "name": "Compound_23332", "mw": 304.34 }, { "smiles": "CC1=CC2=C(C=C1C)N=C(N2)C[NH+](CCCl)CCCl.[Cl-]", "cid": 23333, "name": "Compound_23333", "mw": 336.69 }, { "smiles": "CC1=CC2=C(C=C1C)N=C(N2)CN(CCCl)CCCl", "cid": 23334, "name": "Compound_23334", "mw": 300.23 }, { "smiles": "COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)O", "cid": 23335, "name": "Compound_23335", "mw": 267.33 }, { "smiles": "C#COC(=O)CCCCC(=O)OC#C", "cid": 23336, "name": "Compound_23336", "mw": 194.19 }, { "smiles": "CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@](C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56[C@@H]7C(C2[C@H]5N(CC7(CCC6OC)COC)C)OC", "cid": 23337, "name": "Compound_23337", "mw": 615.72 }, { "smiles": "C1C(CC(C(C1O)O)S(=O)(=O)O)S(=O)(=O)O", "cid": 23339, "name": "Compound_23339", "mw": 276.29 }, { "smiles": "COC(=O)C1=COC(C2C1CC=C2CO)O", "cid": 23340, "name": "Compound_23340", "mw": 226.23 }, { "smiles": "C1=CC=C(C(=C1)OC2=CC=C(C=C2)Cl)Cl", "cid": 23341, "name": "Compound_23341", "mw": 239.1 }, { "smiles": "CN(CCOP(=O)(O)O)C(=N)N", "cid": 23342, "name": "Compound_23342", "mw": 197.13 }, { "smiles": "CC[NH+](CC)CCN1C=CC=C1C(=O)C2=CN=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 23343, "name": "Compound_23343", "mw": 463.49 }, { "smiles": "CCN(CC)CCN1C=CC=C1C(=O)C2=CN=CC=C2", "cid": 23344, "name": "Compound_23344", "mw": 271.36 }, { "smiles": "C1=CC=C(C=C1)CC2=NC=CC3=CC=CC=C32", "cid": 23345, "name": "Compound_23345", "mw": 219.29 }, { "smiles": "CC(=O)NC(C1=CC=CC=C1)NC(=O)C", "cid": 23346, "name": "Compound_23346", "mw": 206.24 }, { "smiles": "C1=CSC(=C1)SSC2=CC=CS2", "cid": 23347, "name": "Compound_23347", "mw": 230.4 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C4=CC=CC=C4", "cid": 23348, "name": "Compound_23348", "mw": 384.52 }, { "smiles": "C#CCOCC#C", "cid": 23349, "name": "Compound_23349", "mw": 94.11 }, { "smiles": "C#CCNCC#C", "cid": 23350, "name": "Compound_23350", "mw": 93.13 }, { "smiles": "C#CCN(CC#C)CC#C", "cid": 23351, "name": "Compound_23351", "mw": 131.18 }, { "smiles": "CC1(COC1)C", "cid": 23352, "name": "Compound_23352", "mw": 86.13 }, { "smiles": "CC(=CC(=O)NC)OP(=O)(OC)OC", "cid": 23353, "name": "Compound_23353", "mw": 223.16 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Sb+3]", "cid": 23354, "name": "Compound_23354", "mw": 298.89 }, { "smiles": "CC(C)CNCC(C1=CC(=C(C=C1)O)O)O", "cid": 23355, "name": "Compound_23355", "mw": 225.29 }, { "smiles": "CCCCCCN=[N+]=[N-]", "cid": 23356, "name": "Compound_23356", "mw": 127.19 }, { "smiles": "CCCCC(C=C)(C#C)O", "cid": 23357, "name": "Compound_23357", "mw": 138.21 }, { "smiles": "CCC(CC)(C(CC)(CC)O)O", "cid": 23358, "name": "Compound_23358", "mw": 174.28 }, { "smiles": "CC1=C(C=CC(=C1)N)Br", "cid": 23359, "name": "Compound_23359", "mw": 186.05 }, { "smiles": "CC(C)NCC(C1=CC=CC=C1Cl)O.Cl", "cid": 23360, "name": "Compound_23360", "mw": 250.17 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)(C)C)O)C(=O)O", "cid": 23361, "name": "Compound_23361", "mw": 208.26 }, { "smiles": "C1=CC=C(C=C1)CNC2=CC=CC=N2", "cid": 23362, "name": "Compound_23362", "mw": 184.24 }, { "smiles": "C1=CC=C2C(=C1)N=CC=[N+]2[O-]", "cid": 23363, "name": "Compound_23363", "mw": 146.15 }, { "smiles": "CCOC(=O)CCC[NH3+].[Cl-]", "cid": 23364, "name": "Compound_23364", "mw": 167.64 }, { "smiles": "CCOC(=O)CCCN", "cid": 23365, "name": "Compound_23365", "mw": 131.17 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)NC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)NC5=C(C(=O)C6=CC=CC=C6C5=O)Cl", "cid": 23366, "name": "Compound_23366", "mw": 629.48 }, { "smiles": "CCCCCC(=O)OCC1=CC=CC=C1", "cid": 23367, "name": "Compound_23367", "mw": 206.28 }, { "smiles": "CC(C)OC(=O)CCCCC(=O)OC(C)C", "cid": 23368, "name": "Compound_23368", "mw": 230.3 }, { "smiles": "C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=C1C=C(C=C3)Cl", "cid": 23369, "name": "Compound_23369", "mw": 245.66 }, { "smiles": "C(CS)[NH2+]CC(=O)O.[Cl-]", "cid": 23371, "name": "Compound_23371", "mw": 171.65 }, { "smiles": "C(CS)NCC(=O)O", "cid": 23372, "name": "Compound_23372", "mw": 135.19 }, { "smiles": "C1=CC(=CC=C1CS(=O)(=O)CC(C(=O)O)N)N(CCCl)CCCl", "cid": 23373, "name": "Compound_23373", "mw": 383.3 }, { "smiles": "C=C(CN)Br", "cid": 23374, "name": "Compound_23374", "mw": 135.99 }, { "smiles": "CC(C)(C)C=CC(=O)O", "cid": 23375, "name": "Compound_23375", "mw": 128.17 }, { "smiles": "CC(=O)CC(=O)OC1CCCCC1", "cid": 23376, "name": "Compound_23376", "mw": 184.23 }, { "smiles": "CCCCCCN(CCCCCC)N=O", "cid": 23377, "name": "Compound_23377", "mw": 214.35 }, { "smiles": "C1CCCC(CC1)(C(=O)O)N", "cid": 23378, "name": "Compound_23378", "mw": 157.21 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CCCC[NH+](CCCl)CC2=CC=CC=C2)CCCl.[Cl-].[Cl-]", "cid": 23379, "name": "Compound_23379", "mw": 466.32 }, { "smiles": "C1=CC=C(C=C1)CN(CCCCN(CCCl)CC2=CC=CC=C2)CCCl", "cid": 23380, "name": "Compound_23380", "mw": 393.4 }, { "smiles": "C1=CC(=CC(=C1)Br)C#N", "cid": 23381, "name": "Compound_23381", "mw": 182.02 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)NO", "cid": 23382, "name": "Compound_23382", "mw": 187.2 }, { "smiles": "C1=CC2=C(C=C1Cl)NC(=N2)CO", "cid": 23383, "name": "Compound_23383", "mw": 182.61 }, { "smiles": "C1=CC2=C(C=CC(=O)C2=O)C=C1Br", "cid": 23384, "name": "Compound_23384", "mw": 237.05 }, { "smiles": "CN(C)CC1=CNC2=C1C=CC(=C2)[N+](=O)[O-]", "cid": 23385, "name": "Compound_23385", "mw": 219.24 }, { "smiles": "C1=CC=C2C(=C1)C3=NC4=CC=CC=C4N=C3C2=O", "cid": 23386, "name": "Compound_23386", "mw": 232.24 }, { "smiles": "CC1=C(C=C(C=C1)CC2=C(C=CC(=C2)Cl)O)C", "cid": 23387, "name": "Compound_23387", "mw": 246.74 }, { "smiles": "C1=COC(=C1)C=NNC(=O)C2=CC=NC=C2", "cid": 23388, "name": "Compound_23388", "mw": 215.21 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)NC=O", "cid": 23389, "name": "Compound_23389", "mw": 209.25 }, { "smiles": "C[N+](C)(C)CC(=O)NN=CC1=C(C(=CC=C1)OC)O.[Cl-]", "cid": 23390, "name": "Compound_23390", "mw": 301.77 }, { "smiles": "C1=CC=NC(=C1)CCl.Cl", "cid": 23392, "name": "Compound_23392", "mw": 164.03 }, { "smiles": "C1=CC=NC(=C1)CCl", "cid": 23393, "name": "Compound_23393", "mw": 127.57 }, { "smiles": "C1=CC(=CN=C1)CCl.Cl", "cid": 23394, "name": "Compound_23394", "mw": 164.03 }, { "smiles": "CCCCOCCC#N", "cid": 23395, "name": "Compound_23395", "mw": 127.19 }, { "smiles": "C1=CC2=C(C(=C1)[N+](=O)[O-])NC=C2", "cid": 23396, "name": "Compound_23396", "mw": 162.15 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)NCCO", "cid": 23397, "name": "Compound_23397", "mw": 191.23 }, { "smiles": "CCN(CC)C1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C", "cid": 23398, "name": "Compound_23398", "mw": 440.54 }, { "smiles": "CC(=O)OCCCCCl", "cid": 23399, "name": "Compound_23399", "mw": 150.61 }, { "smiles": "CC(CCC1=CC=CO1)O", "cid": 23400, "name": "Compound_23400", "mw": 140.18 }, { "smiles": "CCCCCCCCCCCCCCCC1=C(C=CC(=C1)O)Cl", "cid": 23402, "name": "Compound_23402", "mw": 338.96 }, { "smiles": "C(CCCCCSCCO)CCCCSCCO", "cid": 23403, "name": "Compound_23403", "mw": 294.53 }, { "smiles": "C1=CSC=C1CC(=O)O", "cid": 23404, "name": "Compound_23404", "mw": 142.18 }, { "smiles": "CN1C=C(C2=CC=CC=C21)CO", "cid": 23406, "name": "Compound_23406", "mw": 161.2 }, { "smiles": "CC1=C(C=C(C=C1)CO)C", "cid": 23407, "name": "Compound_23407", "mw": 136.19 }, { "smiles": "C1=CC=C(C(=C1)C=C(C#N)C#N)O", "cid": 23409, "name": "Compound_23409", "mw": 170.17 }, { "smiles": "CC(CCC(C)(C=O)O)C=O", "cid": 23410, "name": "Compound_23410", "mw": 158.2 }, { "smiles": "C1=CC(=O)N(C1=O)C(=O)NCNC(=O)N2C(=O)C=CC2=O", "cid": 23411, "name": "Compound_23411", "mw": 292.21 }, { "smiles": "CC1=CC=C(C=C1)OCC[N+](C)(C)C.[Br-]", "cid": 23412, "name": "Compound_23412", "mw": 274.2 }, { "smiles": "CCCCCCCCC(C)C", "cid": 23415, "name": "Compound_23415", "mw": 156.31 }, { "smiles": "CCCN(CCC)C(=O)OCC", "cid": 23416, "name": "Compound_23416", "mw": 173.26 }, { "smiles": "C[C@]12CCC3C([C@]1(CC=C2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O", "cid": 23417, "name": "Compound_23417", "mw": 402.49 }, { "smiles": "CC1=CC(=C(C=C1CC2=CN=C(N=C2N)N)OC)OC", "cid": 23418, "name": "Compound_23418", "mw": 274.32 }, { "smiles": "CC(OC(C)Cl)Cl", "cid": 23419, "name": "Compound_23419", "mw": 143.01 }, { "smiles": "CNC(=O)OC1=CC=CC=C1C2OCCO2", "cid": 23421, "name": "Compound_23421", "mw": 223.23 }, { "smiles": "CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC.O.O.O.O.O.Cl.[Cl-]", "cid": 23422, "name": "Compound_23422", "mw": 771.73 }, { "smiles": "C[C@H]1[C@@H]2CC[C@]3(C([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]4[C@@]3(C[C@@H](C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)O)C", "cid": 23423, "name": "Compound_23423", "mw": 516.72 }, { "smiles": "CS(=O)(=O)OCCN(CCOS(=O)(=O)C)C1=CC=C(C=C1)N=O", "cid": 23424, "name": "Compound_23424", "mw": 366.42 }, { "smiles": "CCCCCC1=NC2=CC=CC=C2O1", "cid": 23425, "name": "Compound_23425", "mw": 189.26 }, { "smiles": "CCOP(=S)(C)OCC", "cid": 23426, "name": "Compound_23426", "mw": 168.2 }, { "smiles": "C1=CC=C(C=C1)[Se](=O)O", "cid": 23427, "name": "Compound_23427", "mw": 189.07 }, { "smiles": "CCCCCCCC(=O)NC1=CC=CC=C1", "cid": 23428, "name": "Compound_23428", "mw": 219.33 }, { "smiles": "C[C@H]1C=CC=C(C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C", "cid": 23429, "name": "Compound_23429", "mw": 697.78 }, { "smiles": "CC(CN1C=CC=C1C(=O)C2=CC=CC=C2)[NH+](C)C.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 23430, "name": "Compound_23430", "mw": 448.47 }, { "smiles": "CC(CN1C=CC=C1C(=O)C2=CC=CC=C2)N(C)C", "cid": 23431, "name": "Compound_23431", "mw": 256.35 }, { "smiles": "CC1CCCCC1N", "cid": 23432, "name": "Compound_23432", "mw": 113.2 }, { "smiles": "COC(=O)CCCCCCC#C", "cid": 23433, "name": "Compound_23433", "mw": 168.24 }, { "smiles": "CC12CCC3C(C1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)OC", "cid": 23434, "name": "Compound_23434", "mw": 302.41 }, { "smiles": "CC(C)(CO)N(C)C", "cid": 23435, "name": "Compound_23435", "mw": 117.19 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)Cl", "cid": 23436, "name": "Compound_23436", "mw": 204.66 }, { "smiles": "C[N+](CCO)(CCO)CCO.[Cl-]", "cid": 23437, "name": "Compound_23437", "mw": 199.68 }, { "smiles": "CCCCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)Cl", "cid": 23439, "name": "Compound_23439", "mw": 331.85 }, { "smiles": "CC12CC([C@]3(C(C1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=CC43C)Cl)Cl", "cid": 23441, "name": "Compound_23441", "mw": 413.34 }, { "smiles": "CC1(C=CC2=C3C(=C(C=C2O1)OC)C(C4=CC=CC=C4N3C)O)C", "cid": 23442, "name": "Compound_23442", "mw": 323.39 }, { "smiles": "C1CCC(CC1)(CC(=O)O)CO", "cid": 23444, "name": "Compound_23444", "mw": 172.22 }, { "smiles": "CN(C)C1=CC2=C(C=C1)NC=C2CN3CCOCC3", "cid": 23446, "name": "Compound_23446", "mw": 259.35 }, { "smiles": "CCCCCCC(C)(CCC(=O)O)O", "cid": 23447, "name": "Compound_23447", "mw": 202.29 }, { "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "cid": 23448, "name": "Compound_23448", "mw": 257.55 }, { "smiles": "C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C(C(=O)O)N", "cid": 23449, "name": "Compound_23449", "mw": 762.85 }, { "smiles": "C1=CC(=O)C(=CC=C1N)O", "cid": 23450, "name": "Compound_23450", "mw": 137.14 }, { "smiles": "CC1=CC=CC=C1N=NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 23451, "name": "Compound_23451", "mw": 241.25 }, { "smiles": "CN1CCN(CC1)C2=C3CCCCC3=NC4=CC=CC=C42", "cid": 23452, "name": "Compound_23452", "mw": 281.4 }, { "smiles": "C1CCC2=NC3=CC=CC=C3C(=C2C1)N4CCN(CC4)C5=CC=CC=C5", "cid": 23453, "name": "Compound_23453", "mw": 343.47 }, { "smiles": "CC(C(C)(C)C)OP(=O)(C)OC(C)C(C)(C)C", "cid": 23454, "name": "Compound_23454", "mw": 264.35 }, { "smiles": "C[NH+](C)CCC(C1=CC(=NO1)C2=CC=CC=C2)O.[Cl-]", "cid": 23455, "name": "Compound_23455", "mw": 282.77 }, { "smiles": "CN(C)CCC(C1=CC(=NO1)C2=CC=CC=C2)O", "cid": 23456, "name": "Compound_23456", "mw": 246.31 }, { "smiles": "C[N+](C)(CC1CCC(CC1)CNCC2=CC=CC=C2Cl)CC3=CC=CC=C3Cl.[I-]", "cid": 23457, "name": "Compound_23457", "mw": 547.35 }, { "smiles": "CCCCCCCCCC(C)C", "cid": 23459, "name": "Compound_23459", "mw": 170.34 }, { "smiles": "C(CN(CCN=C=O)[N+](=O)[O-])N=C=O", "cid": 23460, "name": "Compound_23460", "mw": 200.15 }, { "smiles": "C([C@@H](C(=O)O)N)S.O.Cl", "cid": 23462, "name": "Compound_23462", "mw": 175.64 }, { "smiles": "CC(C1CC1)(C2=CC=C(C=C2)Cl)O", "cid": 23463, "name": "Compound_23463", "mw": 196.68 }, { "smiles": "CC(CN1C=CC=C1C(=O)C2=C(C=CC=C2Br)OC)[NH+](C)C.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 23464, "name": "Compound_23464", "mw": 557.39 }, { "smiles": "CC(CN1C=CC=C1C(=O)C2=C(C=CC=C2Br)OC)N(C)C", "cid": 23465, "name": "Compound_23465", "mw": 365.27 }, { "smiles": "CC1=CC=CC=C1C(=O)NC2=CC=CC=C2", "cid": 23466, "name": "Compound_23466", "mw": 211.26 }, { "smiles": "CCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCC", "cid": 23467, "name": "Compound_23467", "mw": 434.64 }, { "smiles": "CCC(C)C1CCCCC1", "cid": 23468, "name": "Compound_23468", "mw": 140.27 }, { "smiles": "CC(=NN=C(N)N)C=NN=C(N)N.Cl.Cl", "cid": 23469, "name": "Compound_23469", "mw": 257.13 }, { "smiles": "CCCCN(C)N=O", "cid": 23471, "name": "Compound_23471", "mw": 116.16 }, { "smiles": "C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].[Mg+2]", "cid": 23472, "name": "Compound_23472", "mw": 268.51 }, { "smiles": "CNC(=O)OC1=CC=CC=C1C2SCCS2", "cid": 23473, "name": "Compound_23473", "mw": 255.36 }, { "smiles": "CC(=O)NC1=CC(=C(C=C1)OC)Cl", "cid": 23474, "name": "Compound_23474", "mw": 199.64 }, { "smiles": "CC(C)C1=CC=CC=C1Br", "cid": 23475, "name": "Compound_23475", "mw": 199.09 }, { "smiles": "C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=CC=CC=C53)C(=O)N.O.Cl.Cl", "cid": 23476, "name": "Compound_23476", "mw": 537.58 }, { "smiles": "CCOC(C)Cl", "cid": 23478, "name": "Compound_23478", "mw": 108.57 }, { "smiles": "CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)NC(C)(C)C.Cl", "cid": 23479, "name": "Compound_23479", "mw": 317.9 }, { "smiles": "CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)NC(C)(C)C", "cid": 23480, "name": "Compound_23480", "mw": 281.44 }, { "smiles": "CNC(CC=C)CC1=CC(=C(C(=C1)OC)OC)OC", "cid": 23481, "name": "Compound_23481", "mw": 265.35 }, { "smiles": "CN(C)C1=NC=CN=C1.OS(=O)(=O)O", "cid": 23482, "name": "Compound_23482", "mw": 221.24 }, { "smiles": "CN(C)C1=NC=CN=C1", "cid": 23483, "name": "Compound_23483", "mw": 123.16 }, { "smiles": "CC1=C(N=C(C(=N1)C)N(C)C)C", "cid": 23484, "name": "Compound_23484", "mw": 165.24 }, { "smiles": "CC1[C@@H](C(C[C@H](O1)O)O)OCC2[C@H](C(C([C@@H](O2)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)O)O)O", "cid": 23485, "name": "Compound_23485", "mw": 696.79 }, { "smiles": "CC(CN1C=CC=C1C(=O)CC2=CC=CC=C2)[NH+](C)C.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 23486, "name": "Compound_23486", "mw": 462.5 }, { "smiles": "CC(CN1C=CC=C1C(=O)CC2=CC=CC=C2)N(C)C", "cid": 23487, "name": "Compound_23487", "mw": 270.38 }, { "smiles": "C1C2=C(C3=CC=CC=C31)C(=CC=C2)N", "cid": 23488, "name": "Compound_23488", "mw": 181.24 }, { "smiles": "C[NH+](C)CCN(CC1=CC=CS1)C2=CC=CC=C2.[Cl-]", "cid": 23489, "name": "Compound_23489", "mw": 296.87 }, { "smiles": "CN1C=C(C2=CC=CC=C21)CCN", "cid": 23492, "name": "Compound_23492", "mw": 174.25 }, { "smiles": "CN(C(=O)OC1=CC=CC2=CC=CC=C21)N=O", "cid": 23493, "name": "Compound_23493", "mw": 230.22 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "cid": 23494, "name": "Compound_23494", "mw": 619.2 }, { "smiles": "C[C@@]1(CCC2C1(CC([C@]3(C2CCC4=CC(=O)CCC43C)Cl)O)C)O", "cid": 23495, "name": "Compound_23495", "mw": 352.9 }, { "smiles": "C[Se][Se]C", "cid": 23496, "name": "Compound_23496", "mw": 187.99 }, { "smiles": "COC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N", "cid": 23497, "name": "Compound_23497", "mw": 211.22 }, { "smiles": "CCN(CC)C(=O)C1=C2CCCCC2=NC3=CC=CC=C31", "cid": 23498, "name": "Compound_23498", "mw": 282.39 }, { "smiles": "C1CCN(CC1)C(=O)C2=C3CCCCC3=NC4=CC=CC=C42", "cid": 23499, "name": "Compound_23499", "mw": 294.4 }, { "smiles": "CCN(CC)C(=O)C1=C2CCCCCC2=NC3=CC=CC=C31", "cid": 23500, "name": "Compound_23500", "mw": 296.41 }, { "smiles": "C1CCC2=C(C3=CC=CC=C3N=C2CC1)C(=O)N4CCOCC4", "cid": 23501, "name": "Compound_23501", "mw": 310.4 }, { "smiles": "CC(C)(C)CCC=C", "cid": 23502, "name": "Compound_23502", "mw": 112.22 }, { "smiles": "CC(C)C1=CC=C(C=C1)C2=CC=CC=C2", "cid": 23503, "name": "Compound_23503", "mw": 196.29 }, { "smiles": "C(CCOC(=O)N)COC(=O)N", "cid": 23504, "name": "Compound_23504", "mw": 176.17 }, { "smiles": "CCN(CC)[N+](=O)[O-]", "cid": 23505, "name": "Compound_23505", "mw": 118.14 }, { "smiles": "C1CCN(CC1)[N+](=O)[O-]", "cid": 23506, "name": "Compound_23506", "mw": 130.15 }, { "smiles": "CC1C(OC(O1)C2=CC=CC=C2OC(=O)NC)C", "cid": 23507, "name": "Compound_23507", "mw": 251.28 }, { "smiles": "CC1=CC(=NN1C(=O)N[C@@H]2C[C@H]3[C@@H](CC4=CN(C5=CC=CC3=C45)C)N(C2)C)C", "cid": 23508, "name": "Compound_23508", "mw": 377.49 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1OC)N.O.Cl", "cid": 23509, "name": "Compound_23509", "mw": 258.7 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1OC)N", "cid": 23510, "name": "Compound_23510", "mw": 204.23 }, { "smiles": "CCN1C=C2CC3C(CC(CN3C)NC(=O)N4C(=CC(=N4)C)C)C5=C2C1=CC=C5", "cid": 23511, "name": "Compound_23511", "mw": 391.52 }, { "smiles": "C1C(OCC(=O)N1)C2=CC=C(C=C2)C(F)(F)F", "cid": 23512, "name": "Compound_23512", "mw": 245.2 }, { "smiles": "CCCC[NH2+]CCCC.F[As-](F)(F)(F)(F)F", "cid": 23514, "name": "Compound_23514", "mw": 319.16 }, { "smiles": "CC[N+](CC)(CC)CCCCC[N+](CC)(CC)CC.[Br-].[Br-]", "cid": 23516, "name": "Compound_23516", "mw": 432.33 }, { "smiles": "CCCCCCCCCCCCCCC(=O)OC", "cid": 23518, "name": "Compound_23518", "mw": 256.43 }, { "smiles": "CC1=C2C(=CC=C1)C(=C3C=CC=C(C3=N2)C)N", "cid": 23519, "name": "Compound_23519", "mw": 222.29 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=C(C=CC3=N2)O)N", "cid": 23520, "name": "Compound_23520", "mw": 210.24 }, { "smiles": "CCCCCCCNC1=C2C=CC=CC2=NC3=CC=CC=C31", "cid": 23521, "name": "Compound_23521", "mw": 292.43 }, { "smiles": "C1CCC(CC1)SC2CCCCC2", "cid": 23523, "name": "Compound_23523", "mw": 198.37 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O", "cid": 23524, "name": "Compound_23524", "mw": 410.73 }, { "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)C)OC(=O)NC.[I-]", "cid": 23525, "name": "Compound_23525", "mw": 350.2 }, { "smiles": "C1CNCCC1CN", "cid": 23527, "name": "Compound_23527", "mw": 114.19 }, { "smiles": "CCCC(=C(C)C)C", "cid": 23528, "name": "Compound_23528", "mw": 112.22 }, { "smiles": "C[As+](C)(C)C1=CC=CC(=C1)N.[Cl-]", "cid": 23529, "name": "Compound_23529", "mw": 247.6 }, { "smiles": "CCCCCC(C)C(C)C", "cid": 23531, "name": "Compound_23531", "mw": 142.29 }, { "smiles": "CC1=CC(=C(C=C1Cl)[N+](=O)[O-])O", "cid": 23532, "name": "Compound_23532", "mw": 187.58 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=CN=CC2=C43", "cid": 23533, "name": "Compound_23533", "mw": 203.24 }, { "smiles": "CCOC(C(C)CC1=CC=C(C=C1)C(C)C)OCC", "cid": 23534, "name": "Compound_23534", "mw": 264.41 }, { "smiles": "CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1N)C", "cid": 23535, "name": "Compound_23535", "mw": 273.38 }, { "smiles": "CC1=C(C=CC(=C1)N)Cl", "cid": 23536, "name": "Compound_23536", "mw": 141.6 }, { "smiles": "CC1=C(C=C(C=C1)NC(=O)C)Cl", "cid": 23537, "name": "Compound_23537", "mw": 183.64 }, { "smiles": "C1CN(CCC1(CNC=O)C2=CC=CC=C2)CC3=CC=CC=C3", "cid": 23538, "name": "Compound_23538", "mw": 308.43 }, { "smiles": "CSC1=NC2=CC=CC=C2N1", "cid": 23539, "name": "Compound_23539", "mw": 164.23 }, { "smiles": "CN(C)C1=CC=C(C=C1)SC#N", "cid": 23540, "name": "Compound_23540", "mw": 178.26 }, { "smiles": "CN=C(C1=CC=C(C=C1)N=C(C2=CC=C(C=C2)C(=NC3=CC=C(C=C3)C(=NC)N)N)N)N", "cid": 23541, "name": "Compound_23541", "mw": 426.53 }, { "smiles": "C1=CC=C(C(=C1)C(=O)Cl)Br", "cid": 23542, "name": "Compound_23542", "mw": 219.46 }, { "smiles": "CC1=CC(=O)C2=C(C=CC(=C2O1)OC)OC", "cid": 23543, "name": "Compound_23543", "mw": 220.22 }, { "smiles": "CCC(C)CC(C)(C)CC", "cid": 23544, "name": "Compound_23544", "mw": 142.29 }, { "smiles": "C1CCC2=NC3=CC=CC=C3C(=C2C1)C(=O)N4CCOCC4", "cid": 23545, "name": "Compound_23545", "mw": 296.37 }, { "smiles": "C1=CC(=CC=C1C(=O)Cl)OC2=CC=C(C=C2)C(=O)Cl", "cid": 23546, "name": "Compound_23546", "mw": 295.12 }, { "smiles": "COC1=NC(=CC(=C1)C(Cl)(Cl)Cl)Cl", "cid": 23547, "name": "Compound_23547", "mw": 260.93 }, { "smiles": "CCOC(=O)NC1=CC(=CC=C1)O", "cid": 23548, "name": "Compound_23548", "mw": 181.19 }, { "smiles": "CC1=CC=C(C=C1)NC(=O)N(C)C", "cid": 23549, "name": "Compound_23549", "mw": 178.23 }, { "smiles": "CN(C)C(=O)NC1=CC=C(C=C1)OC", "cid": 23550, "name": "Compound_23550", "mw": 194.23 }, { "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OC2CCN(CC2)C", "cid": 23551, "name": "Compound_23551", "mw": 290.41 }, { "smiles": "C1CCC2=C(C3=CC=CC=C3N=C2CC1)OC4=CC=CC=C4", "cid": 23552, "name": "Compound_23552", "mw": 289.38 }, { "smiles": "CC(CCCCC(C)[NH2+]CC1=CC=CC=C1Cl)[NH2+]CC2=CC=CC=C2Cl.[Cl-].[Cl-]", "cid": 23553, "name": "Compound_23553", "mw": 466.32 }, { "smiles": "CC(CCCCC(C)NCC1=CC=CC=C1Cl)NCC2=CC=CC=C2Cl", "cid": 23554, "name": "Compound_23554", "mw": 393.4 }, { "smiles": "C1=CC=C(C=C1)C=C([N+](=O)[O-])Br", "cid": 23555, "name": "Compound_23555", "mw": 228.04 }, { "smiles": "C1C(=O)C2=CC=CC=C2O1", "cid": 23556, "name": "Compound_23556", "mw": 134.13 }, { "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCC2=CC=CC=C2", "cid": 23557, "name": "Compound_23557", "mw": 531.68 }, { "smiles": "CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Cl-]", "cid": 23558, "name": "Compound_23558", "mw": 362.09 }, { "smiles": "CCOP(=O)(OCC)SCSC1=CC=C(C=C1)Cl", "cid": 23559, "name": "Compound_23559", "mw": 326.81 }, { "smiles": "C[N+](C)(C)CCCCCOCCCCC[N+](C)(C)C.[Cl-].[Cl-]", "cid": 23560, "name": "Compound_23560", "mw": 345.4 }, { "smiles": "CC1=CC=C(C=C1)[N+]#[C-]", "cid": 23562, "name": "Compound_23562", "mw": 117.15 }, { "smiles": "CCN(C1CCCCC1)C2CCCCC2", "cid": 23563, "name": "Compound_23563", "mw": 209.38 }, { "smiles": "C[C@@H]([C@@H](C1=CC=CC=C1)O)NC.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C", "cid": 23564, "name": "Compound_23564", "mw": 499.63 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C.O.O.O", "cid": 23565, "name": "Compound_23565", "mw": 403.46 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C", "cid": 23566, "name": "Compound_23566", "mw": 349.41 }, { "smiles": "CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O", "cid": 23568, "name": "Compound_23568", "mw": 414.48 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl.CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C", "cid": 23570, "name": "Compound_23570", "mw": 605.16 }, { "smiles": "CC1=C(C(=O)CC1=O)OC", "cid": 23571, "name": "Compound_23571", "mw": 140.14 }, { "smiles": "CCCC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I", "cid": 23572, "name": "Compound_23572", "mw": 584.92 }, { "smiles": "CC1(C2=CC=CC=C2C(O1)(CCCNC)C3=CC=CC=C3)C", "cid": 23573, "name": "Compound_23573", "mw": 295.43 }, { "smiles": "C([N+](=O)[O-])([N+](=O)[O-])F", "cid": 23574, "name": "Compound_23574", "mw": 124.03 }, { "smiles": "CC(C)(C)[N+]#[C-]", "cid": 23577, "name": "Compound_23577", "mw": 83.13 }, { "smiles": "C1=CC=C(C=C1)CC2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-]", "cid": 23578, "name": "Compound_23578", "mw": 253.26 }, { "smiles": "CCCCCOC1=CC=CC=C1C(=O)C", "cid": 23579, "name": "Compound_23579", "mw": 206.28 }, { "smiles": "CC(C)C1=CC(=CC(=C1OCC=C)C(C)C)C(=O)O", "cid": 23580, "name": "Compound_23580", "mw": 262.35 }, { "smiles": "CC1=CC(=CC(=C1OCC=C)C)C(=O)O", "cid": 23581, "name": "Compound_23581", "mw": 206.24 }, { "smiles": "CCCC1=CC(=CC(=C1OCC(=C)C)CCC)C(=O)O", "cid": 23582, "name": "Compound_23582", "mw": 276.38 }, { "smiles": "CCC1=CC(=CC(=C1O)CC)C(=O)O", "cid": 23583, "name": "Compound_23583", "mw": 194.23 }, { "smiles": "CCC1=CC(=CC(=C1OCC=C)CC)C(=O)O", "cid": 23584, "name": "Compound_23584", "mw": 234.29 }, { "smiles": "CCCC1=CC(=C(C(=C1)C(=O)OC)OCC=C)CCC", "cid": 23585, "name": "Compound_23585", "mw": 276.38 }, { "smiles": "CCCC1=CC(=C(C(=C1)C(=O)O)OCC=C)CCC", "cid": 23586, "name": "Compound_23586", "mw": 262.35 }, { "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C[NH3+].C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O", "cid": 23587, "name": "Compound_23587", "mw": 439.51 }, { "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)CN", "cid": 23588, "name": "Compound_23588", "mw": 247.38 }, { "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C[NH2+]C.[Cl-]", "cid": 23589, "name": "Compound_23589", "mw": 297.87 }, { "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)CNC", "cid": 23590, "name": "Compound_23590", "mw": 261.41 }, { "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C[NH+](CC)CC.[Cl-]", "cid": 23591, "name": "Compound_23591", "mw": 339.95 }, { "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)CN(CC)CC", "cid": 23592, "name": "Compound_23592", "mw": 303.49 }, { "smiles": "CCC1=CC(=CC(=C1OCC=C)CC)C[NH+](CC)CC.[Cl-]", "cid": 23593, "name": "Compound_23593", "mw": 311.9 }, { "smiles": "CCC1=CC(=CC(=C1OCC=C)CC)CN(CC)CC", "cid": 23594, "name": "Compound_23594", "mw": 275.44 }, { "smiles": "CCCC1=CC(=C(C(=C1)C[NH3+])OCC=C)CCC.[Cl-]", "cid": 23595, "name": "Compound_23595", "mw": 283.84 }, { "smiles": "CCCC1=CC(=C(C(=C1)CN)OCC=C)CCC", "cid": 23596, "name": "Compound_23596", "mw": 247.38 }, { "smiles": "CC1=CC(=NO1)C2=CC=C(O2)[N+](=O)[O-]", "cid": 23597, "name": "Compound_23597", "mw": 194.15 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "cid": 23598, "name": "Compound_23598", "mw": 521.02 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "cid": 23599, "name": "Compound_23599", "mw": 535.04 }, { "smiles": "C1C(O1)COC(=O)C2=CC(=CC=C2)C(=O)OCC3CO3", "cid": 23600, "name": "Compound_23600", "mw": 278.26 }, { "smiles": "CC[N+](=C1C=C2C(=NC3=C(O2)C=C(C=C3)N(C)C)C=C1C)CC.[Cl-].Cl[Zn]Cl", "cid": 23601, "name": "Compound_23601", "mw": 482.17 }, { "smiles": "C1CC2=CC=CC=C2C(C3=CC=CC=C31)C(=O)N", "cid": 23603, "name": "Compound_23603", "mw": 237.3 }, { "smiles": "CN1C2=CC=CC=C2N(C3=CC=CC=C3S1(=O)=O)CCCN(C)C", "cid": 23604, "name": "Compound_23604", "mw": 345.47 }, { "smiles": "CN(C)N=NC1=CC=C(C=C1)Cl", "cid": 23605, "name": "Compound_23605", "mw": 183.64 }, { "smiles": "CN(C)N=NC1=CC=C(C=C1)C(=O)O", "cid": 23606, "name": "Compound_23606", "mw": 193.21 }, { "smiles": "C1=CC=C(C=C1)OCCOCCOCCO", "cid": 23608, "name": "Compound_23608", "mw": 226.27 }, { "smiles": "C1(C(C(C(C(C1OP(=O)(O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)(O)[O-])OP(=O)(O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]", "cid": 23609, "name": "Compound_23609", "mw": 857.87 }, { "smiles": "C1=CC(=CC=C1SCCl)Cl", "cid": 23610, "name": "Compound_23610", "mw": 193.1 }, { "smiles": "CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N", "cid": 23611, "name": "Compound_23611", "mw": 206.24 }, { "smiles": "C[As](I)I", "cid": 23612, "name": "Compound_23612", "mw": 343.76 }, { "smiles": "CC(=O)OCC(C(C(C(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C", "cid": 23613, "name": "Compound_23613", "mw": 434.39 }, { "smiles": "CCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCC.[Cl-].[Cl-]", "cid": 23614, "name": "Compound_23614", "mw": 581.89 }, { "smiles": "CC(CCC=C(C)CCC=C(C)C)C=CO", "cid": 23616, "name": "Compound_23616", "mw": 222.37 }, { "smiles": "CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)O)O", "cid": 23617, "name": "Compound_23617", "mw": 300.27 }, { "smiles": "CC(C1=CC=CC=C1)[N+](=O)[O-]", "cid": 23618, "name": "Compound_23618", "mw": 151.16 }, { "smiles": "C1C(CN1)C2=CC=C(C=C2)Br", "cid": 23619, "name": "Compound_23619", "mw": 212.09 }, { "smiles": "C1C(CN1)C2=CC=C(C=C2)Cl", "cid": 23620, "name": "Compound_23620", "mw": 167.64 }, { "smiles": "C1C(CN1)C2=CC=C(C=C2)C#N", "cid": 23621, "name": "Compound_23621", "mw": 158.2 }, { "smiles": "C1C(CN1)C2=CC=C(C=C2)N", "cid": 23622, "name": "Compound_23622", "mw": 148.21 }, { "smiles": "C1C(CN1)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 23623, "name": "Compound_23623", "mw": 178.19 }, { "smiles": "CC1=CC=C(C=C1)C2CNC2", "cid": 23624, "name": "Compound_23624", "mw": 147.22 }, { "smiles": "CN1CC(C1)C2=CC=CC=C2", "cid": 23625, "name": "Compound_23625", "mw": 147.22 }, { "smiles": "C1C(CN1CCO)C2=CC=CC=C2", "cid": 23626, "name": "Compound_23626", "mw": 177.25 }, { "smiles": "C1C(CN1CCCl)C2=CC=CC=C2", "cid": 23627, "name": "Compound_23627", "mw": 195.69 }, { "smiles": "CC(C)N1CC(C1)C2=CC=CC=C2", "cid": 23628, "name": "Compound_23628", "mw": 175.28 }, { "smiles": "CCCCN1CC(C1)C2=CC=CC=C2", "cid": 23629, "name": "Compound_23629", "mw": 189.3 }, { "smiles": "CC(C)CN1CC(C1)C2=CC=CC=C2", "cid": 23630, "name": "Compound_23630", "mw": 189.3 }, { "smiles": "C1C(CN1CC2=CC=CC=C2)C3=CC=CC=C3", "cid": 23631, "name": "Compound_23631", "mw": 223.32 }, { "smiles": "C=CCN1CC(C1)C2=CC=CC=C2", "cid": 23632, "name": "Compound_23632", "mw": 173.26 }, { "smiles": "CCC1(CNC1)C2=CC=CC=C2", "cid": 23634, "name": "Compound_23634", "mw": 161.25 }, { "smiles": "CCCC1(CNC1)C2=CC=CC=C2", "cid": 23635, "name": "Compound_23635", "mw": 175.28 }, { "smiles": "CC(C)C1(CNC1)C2=CC=CC=C2", "cid": 23636, "name": "Compound_23636", "mw": 175.28 }, { "smiles": "CCCCC1(CNC1)C2=CC=CC=C2", "cid": 23637, "name": "Compound_23637", "mw": 189.3 }, { "smiles": "C1C(CN1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 23638, "name": "Compound_23638", "mw": 209.29 }, { "smiles": "C1CCC(CC1)C2(CNC2)C3=CC=CC=C3", "cid": 23639, "name": "Compound_23639", "mw": 215.34 }, { "smiles": "C1C(CN1)(CC2=CC=CC=C2)C3=CC=CC=C3", "cid": 23640, "name": "Compound_23640", "mw": 223.32 }, { "smiles": "CCN1CC(C1)(C)C2=CC=CC=C2", "cid": 23641, "name": "Compound_23641", "mw": 175.28 }, { "smiles": "COC1=CC=CC=C1S", "cid": 23642, "name": "Compound_23642", "mw": 140.21 }, { "smiles": "C[N+](C)(C)C1CCC(CC1)C(C2=CC=CS2)(C3=CC=CS3)O.[Br-]", "cid": 23643, "name": "Compound_23643", "mw": 416.45 }, { "smiles": "C1=CC(=C2C(=C1)SC3=C(N2)C=C(C=C3)C(F)(F)F)C(=O)O", "cid": 23647, "name": "Compound_23647", "mw": 311.28 }, { "smiles": "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5CCOC5OC4=C1", "cid": 23648, "name": "Compound_23648", "mw": 314.29 }, { "smiles": "CC([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C=C(C)C", "cid": 23650, "name": "Compound_23650", "mw": 436.55 }, { "smiles": "CC(CC(C)(C)C(C)(C)C)C(C)(C)C", "cid": 23652, "name": "Compound_23652", "mw": 198.39 }, { "smiles": "C1=CC=C(C=C1)C(=O)OCC(C(C(C(COC(=O)C2=CC=CC=C2)O)O)O)O", "cid": 23653, "name": "Compound_23653", "mw": 390.39 }, { "smiles": "CN(C)N=NC1=CC=CC=C1", "cid": 23654, "name": "Compound_23654", "mw": 149.2 }, { "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C[NH+](C)C.[Cl-]", "cid": 23655, "name": "Compound_23655", "mw": 311.9 }, { "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)CN(C)C", "cid": 23656, "name": "Compound_23656", "mw": 275.44 }, { "smiles": "CC(C)C1=CC(=CC(=C1OCC=C)C(C)C)C[NH3+].[Cl-]", "cid": 23657, "name": "Compound_23657", "mw": 283.84 }, { "smiles": "CC(C)C1=CC(=CC(=C1OCC=C)C(C)C)CN", "cid": 23658, "name": "Compound_23658", "mw": 247.38 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl.Cl", "cid": 23659, "name": "Compound_23659", "mw": 336.26 }, { "smiles": "CC(=CC1=CC=CC=C1)CC(=O)N", "cid": 23660, "name": "Compound_23660", "mw": 175.23 }, { "smiles": "C1CCC2(CC1)CC(=O)OC2", "cid": 23661, "name": "Compound_23661", "mw": 154.21 }, { "smiles": "CN1CCCC1C2=CNC3=CC=CC=C32", "cid": 23662, "name": "Compound_23662", "mw": 200.28 }, { "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)N(C)C(=O)C)I.CNCC(C(C(C(CO)O)O)O)O", "cid": 23664, "name": "Compound_23664", "mw": 823.16 }, { "smiles": "CCCC(=O)C1=C(C(=CC=C1)[NH3+])OCC[NH+](C(C)C)C(C)C.[Cl-].[Cl-]", "cid": 23665, "name": "Compound_23665", "mw": 379.37 }, { "smiles": "CCCC(=O)C1=C(C(=CC=C1)N)OCCN(C(C)C)C(C)C", "cid": 23666, "name": "Compound_23666", "mw": 306.45 }, { "smiles": "CCCC(C1=CC=CC=C1OCC[NH+](C(C)C)C(C)C)O.[Cl-]", "cid": 23667, "name": "Compound_23667", "mw": 329.91 }, { "smiles": "CCCC(C1=CC=CC=C1OCCN(C(C)C)C(C)C)O", "cid": 23668, "name": "Compound_23668", "mw": 293.45 }, { "smiles": "C1CN(CCN1CCC2=NNN=N2)C3=CC=CC=C3", "cid": 23669, "name": "Compound_23669", "mw": 258.33 }, { "smiles": "COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5CCOC5OC4=C1", "cid": 23670, "name": "Compound_23670", "mw": 330.29 }, { "smiles": "CC(C(=O)OC)NC(=O)C1=CC=CC=C1", "cid": 23671, "name": "Compound_23671", "mw": 207.23 }, { "smiles": "CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 23672, "name": "Compound_23672", "mw": 563.65 }, { "smiles": "CCOC1=C2C(=C(C=C1)S(=O)(=O)O)C=CC=N2", "cid": 23674, "name": "Compound_23674", "mw": 253.28 }, { "smiles": "CC1CCCCN1N=O", "cid": 23677, "name": "Compound_23677", "mw": 128.18 }, { "smiles": "C(CNC(=O)CI)NC(=O)CI", "cid": 23678, "name": "Compound_23678", "mw": 395.97 }, { "smiles": "C[NH+](CCOC(=O)CI)CCOC(=O)CI.[I-]", "cid": 23679, "name": "Compound_23679", "mw": 582.94 }, { "smiles": "CN(CCOC(=O)CI)CCOC(=O)CI", "cid": 23680, "name": "Compound_23680", "mw": 455.03 }, { "smiles": "C(C(COC(=O)CI)OC(=O)CI)OC(=O)CI", "cid": 23681, "name": "Compound_23681", "mw": 595.89 }, { "smiles": "C1=CC=C(C(=C1)C(=O)[O-])Cl.C1=CC=C(C(=C1)C(=O)[O-])Cl.[Ni+2]", "cid": 23682, "name": "Compound_23682", "mw": 369.81 }, { "smiles": "CCOCC=CCOCC", "cid": 23683, "name": "Compound_23683", "mw": 144.21 }, { "smiles": "C1CN=C([NH2+]1)SCC2=CC(=CC=C2)Cl.[Br-]", "cid": 23684, "name": "Compound_23684", "mw": 307.64 }, { "smiles": "C1CN=C(N1)SCC2=CC(=CC=C2)Cl", "cid": 23685, "name": "Compound_23685", "mw": 226.73 }, { "smiles": "CC1=NC2=CC=CC=C2N=C1", "cid": 23686, "name": "Compound_23686", "mw": 144.18 }, { "smiles": "C(C(C(C(C(CCl)O)O)O)O)Cl", "cid": 23687, "name": "Compound_23687", "mw": 219.06 }, { "smiles": "CCCCOCCOC(=O)C=C", "cid": 23688, "name": "Compound_23688", "mw": 172.22 }, { "smiles": "COC1=NC(=NC(=N1)N)Cl", "cid": 23689, "name": "Compound_23689", "mw": 160.56 }, { "smiles": "CC(=CCCC(=CCCC(=CCNC)C)C)C", "cid": 23691, "name": "Compound_23691", "mw": 235.41 }, { "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C4=C5C(=C3)C=CC6=C5C(=CC=C6)C=C4", "cid": 23692, "name": "Compound_23692", "mw": 304.35 }, { "smiles": "CN(C)CCS(=O)(=O)C1C2=CC=CC=C2C=CC3=CC=CC=C13", "cid": 23693, "name": "Compound_23693", "mw": 327.45 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)(=O)CCNN", "cid": 23694, "name": "Compound_23694", "mw": 290.39 }, { "smiles": "CN(C)CCOCCS(=O)(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 23695, "name": "Compound_23695", "mw": 347.48 }, { "smiles": "CN(C)CCS(=O)(=O)C1C2=CC=CC=C2CCC3=CC=CC=C13", "cid": 23696, "name": "Compound_23696", "mw": 329.47 }, { "smiles": "CCOC(=O)C1=C(C2=C(N1)CCCC2=O)C", "cid": 23697, "name": "Compound_23697", "mw": 221.26 }, { "smiles": "CC1=C(N(C2=C1C(=O)CCC2)C)C", "cid": 23698, "name": "Compound_23698", "mw": 177.25 }, { "smiles": "C1=CC(=C2C=CC=C[N+]2=O)N(C=C1)[O-]", "cid": 23699, "name": "Compound_23699", "mw": 188.19 }, { "smiles": "CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O", "cid": 23700, "name": "Compound_23700", "mw": 607.36 }, { "smiles": "CCC(C)(CCCC(C)CCCC(C)C)O", "cid": 23701, "name": "Compound_23701", "mw": 228.42 }, { "smiles": "CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CS(=O)(=O)O", "cid": 23702, "name": "Compound_23702", "mw": 335.42 }, { "smiles": "CC12CC[C@H]3C([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.C1CNCCN1", "cid": 23703, "name": "Compound_23703", "mw": 436.57 }, { "smiles": "CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Br-]", "cid": 23705, "name": "Compound_23705", "mw": 384.45 }, { "smiles": "CCCCCCCCCCCCCCCCCCC(=O)OC1C(COC1C(CC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)O", "cid": 23706, "name": "Compound_23706", "mw": 975.62 }, { "smiles": "CC[C@@]1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)CN(C)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O", "cid": 23707, "name": "Compound_23707", "mw": 952.14 }, { "smiles": "CC[C@@]1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)CN(C)C)CC)OC)C(=O)OC)O", "cid": 23708, "name": "Compound_23708", "mw": 854.06 }, { "smiles": "CCCCCCOP(=S)(OCCCCCC)[S-].CCCCCCOP(=S)(OCCCCCC)[S-].[Zn+2]", "cid": 23709, "name": "Compound_23709", "mw": 660.28 }, { "smiles": "CC(C)COC(=O)C=CC(=O)OCC(C)C", "cid": 23710, "name": "Compound_23710", "mw": 228.29 }, { "smiles": "CC(C)OC(=O)C=CC(=O)OC(C)C", "cid": 23711, "name": "Compound_23711", "mw": 200.23 }, { "smiles": "CCC(C)NC1=NC(=NC(=N1)NCC)Cl", "cid": 23712, "name": "Compound_23712", "mw": 229.72 }, { "smiles": "CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Br", "cid": 23713, "name": "Compound_23713", "mw": 261.12 }, { "smiles": "COC(=O)C1=C(C(=CC(=C1)Cl)N)Cl", "cid": 23714, "name": "Compound_23714", "mw": 220.06 }, { "smiles": "CCCC(C)(C)C(=O)NC1=CC=C(C=C1)Cl", "cid": 23715, "name": "Compound_23715", "mw": 239.75 }, { "smiles": "CCCCCCCCCCOC", "cid": 23716, "name": "Compound_23716", "mw": 172.31 }, { "smiles": "CCCOP(=O)(OCCC)OC1=CC=C(C=C1)SC", "cid": 23717, "name": "Compound_23717", "mw": 304.35 }, { "smiles": "CCC(C)(C(C)(C)C)O", "cid": 23718, "name": "Compound_23718", "mw": 130.23 }, { "smiles": "COC1=CN=CC=C1", "cid": 23719, "name": "Compound_23719", "mw": 109.13 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)C3=CC=C(C=C3)Cl)Cl", "cid": 23720, "name": "Compound_23720", "mw": 317.18 }, { "smiles": "CC[N+](C)(CC)CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N.[I-]", "cid": 23721, "name": "Compound_23721", "mw": 452.38 }, { "smiles": "C(C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]", "cid": 23723, "name": "Compound_23723", "mw": 302.11 }, { "smiles": "CCOC1=CC=C(C=C1)N(C)C(=O)C", "cid": 23724, "name": "Compound_23724", "mw": 193.25 }, { "smiles": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)OC)C(=O)O)C=O)O", "cid": 23725, "name": "Compound_23725", "mw": 358.3 }, { "smiles": "CCCCOC(=O)C=CC", "cid": 23726, "name": "Compound_23726", "mw": 142.2 }, { "smiles": "CN(C)CCN1CCN(C1=O)C2=CC(=CC=C2)Cl.Cl", "cid": 23727, "name": "Compound_23727", "mw": 304.22 }, { "smiles": "CN(C)CCN1CCN(C1=O)C2=CC(=CC=C2)Cl", "cid": 23728, "name": "Compound_23728", "mw": 267.76 }, { "smiles": "CN(C)C(=O)OC1=CC=CC(=C1)[N+](=O)[O-]", "cid": 23729, "name": "Compound_23729", "mw": 210.19 }, { "smiles": "CC1=CC=CC=C1OC(=O)N(C)C", "cid": 23730, "name": "Compound_23730", "mw": 179.22 }, { "smiles": "CCOP(=O)(CC)O", "cid": 23731, "name": "Compound_23731", "mw": 138.1 }, { "smiles": "CCCC(=O)CC(=O)C", "cid": 23732, "name": "Compound_23732", "mw": 128.17 }, { "smiles": "CCCCCCCCCCOC(=S)S", "cid": 23734, "name": "Compound_23734", "mw": 234.43 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N=NC2=C(N=C(N=C2NCCCNC3=CC=CC=C3)N)N", "cid": 23735, "name": "Compound_23735", "mw": 434.5 }, { "smiles": "C[S+](C)CCC(=O)[O-]", "cid": 23736, "name": "Compound_23736", "mw": 134.2 }, { "smiles": "CCCCON=C(C)C1CC2=CC=CC=C12", "cid": 23738, "name": "Compound_23738", "mw": 217.31 }, { "smiles": "CC(CC1=CC=CC=C1)CC(=O)O", "cid": 23739, "name": "Compound_23739", "mw": 178.23 }, { "smiles": "CCCCCCCCCCCCCCC1CO1", "cid": 23741, "name": "Compound_23741", "mw": 240.43 }, { "smiles": "CC(C)(C#N)C#N", "cid": 23742, "name": "Compound_23742", "mw": 94.12 }, { "smiles": "CC1(CCCO1)O", "cid": 23743, "name": "Compound_23743", "mw": 102.13 }, { "smiles": "CCC[Si](CCC)(CCC)S[Si](CCC)(CCC)CCC", "cid": 23744, "name": "Compound_23744", "mw": 346.77 }, { "smiles": "C1C(O1)COCCN(CCOCC2CO2)C3=CC=CC=C3", "cid": 23745, "name": "Compound_23745", "mw": 293.36 }, { "smiles": "C1(C(C(C(C(C1O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]", "cid": 23746, "name": "Compound_23746", "mw": 450.14 }, { "smiles": "C[C@]1(O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5([C@]4([C@H](CC3([C@@]2(O1)C(=O)CO)C)O)F)C)C6=CC=CC=C6", "cid": 23747, "name": "Compound_23747", "mw": 496.58 }, { "smiles": "C1=CC(=CC=C1N=NC2=CC=C(C=C2)[As](=O)(O)O)[As](=O)(O)O", "cid": 23749, "name": "Compound_23749", "mw": 430.08 }, { "smiles": "C1=CC=C(C(=C1)N=NC2=CC=CC=C2Cl)Cl", "cid": 23750, "name": "Compound_23750", "mw": 251.12 }, { "smiles": "CCOP(=O)(OCC)OC(=O)C1=CC=CC=C1", "cid": 23751, "name": "Compound_23751", "mw": 258.21 }, { "smiles": "CN(C)C(=O)CCC(=O)N(C)C", "cid": 23752, "name": "Compound_23752", "mw": 172.23 }, { "smiles": "C(=O)(C(=O)O)O.NN.NN", "cid": 23753, "name": "Compound_23753", "mw": 154.13 }, { "smiles": "C1=CC(=C(C=C1C=CC2=C(C=C(C=C2)N)S(=O)(=O)O)S(=O)(=O)O)N", "cid": 23755, "name": "Compound_23755", "mw": 370.41 }, { "smiles": "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)O)OC", "cid": 23757, "name": "Compound_23757", "mw": 385.42 }, { "smiles": "CC(=O)N(C)[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC", "cid": 23758, "name": "Compound_23758", "mw": 413.47 }, { "smiles": "CN(C)[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC", "cid": 23759, "name": "Compound_23759", "mw": 385.46 }, { "smiles": "C(#N)C(=C(S)S)C(=O)N", "cid": 23762, "name": "Compound_23762", "mw": 160.22 }, { "smiles": "CC(C)C[Sn](CC(C)C)(CC(C)C)Cl", "cid": 23763, "name": "Compound_23763", "mw": 325.51 }, { "smiles": "CCC[Sn](CCC)(CCC)I", "cid": 23764, "name": "Compound_23764", "mw": 374.88 }, { "smiles": "CCCC[Sn](CCCC)(CCCC)I", "cid": 23765, "name": "Compound_23765", "mw": 416.96 }, { "smiles": "CC(C1=CC=CC=C1)NNC(=O)OC", "cid": 23766, "name": "Compound_23766", "mw": 194.23 }, { "smiles": "CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]", "cid": 23767, "name": "Compound_23767", "mw": 420.56 }, { "smiles": "CC1=C(C2=C(C=C1)C=CC3=C2C(=C(C=C3)C)C)C", "cid": 23769, "name": "Compound_23769", "mw": 234.34 }, { "smiles": "C1CNCCC2=C1C3=CC=CC=C3[NH+]2CC4=CC=CC=C4.[Cl-]", "cid": 23770, "name": "Compound_23770", "mw": 312.84 }, { "smiles": "C1CNCCC2=C1C3=CC=CC=C3N2CC4=CC=CC=C4", "cid": 23771, "name": "Compound_23771", "mw": 276.38 }, { "smiles": "CCN(CCN(CC)N=O)N=O", "cid": 23772, "name": "Compound_23772", "mw": 174.2 }, { "smiles": "CC1=NC=CC(=C1)N=NC2=CC=C(C=C2)[N+](C)(C)[O-]", "cid": 23773, "name": "Compound_23773", "mw": 256.31 }, { "smiles": "CC(COC1=CC=CC=C1C(=O)C2=CC=CC=C2)[NH+](C)C.[Cl-]", "cid": 23774, "name": "Compound_23774", "mw": 319.83 }, { "smiles": "CC(COC1=CC=CC=C1C(=O)C2=CC=CC=C2)N(C)C", "cid": 23775, "name": "Compound_23775", "mw": 283.37 }, { "smiles": "CC[NH+](CC)C(C)COC1=CC=CC=C1C(=O)C2=CC=CC=C2.[Cl-]", "cid": 23776, "name": "Compound_23776", "mw": 347.89 }, { "smiles": "CCN(CC)C(C)COC1=CC=CC=C1C(=O)C2=CC=CC=C2", "cid": 23777, "name": "Compound_23777", "mw": 311.43 }, { "smiles": "CC[N+](C)(CC)C(C)COC1=CC=CC=C1C(=O)C2=CC=CC=C2.[I-]", "cid": 23778, "name": "Compound_23778", "mw": 453.36 }, { "smiles": "CC[N+](C)(CC)C(C)COC1=CC=CC=C1CC2=CC=CC=C2.[I-]", "cid": 23780, "name": "Compound_23780", "mw": 439.38 }, { "smiles": "CC(COC1=CC=CC=C1CC2=CC=CC=C2)[N+](C)(C)C(C)(C)C.[I-]", "cid": 23782, "name": "Compound_23782", "mw": 453.41 }, { "smiles": "CC[NH+](CC)C(C)COC1=CC=CC=C1CC2=CC=CC=C2.[Cl-]", "cid": 23784, "name": "Compound_23784", "mw": 333.9 }, { "smiles": "CCN(CC)C(C)COC1=CC=CC=C1CC2=CC=CC=C2", "cid": 23785, "name": "Compound_23785", "mw": 297.44 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(COC1=CC=CC=C1CC2=CC=CC=C2)[N+](C)(C)C", "cid": 23786, "name": "Compound_23786", "mw": 455.62 }, { "smiles": "CC[NH+](CCO)CC1=CSC2=C1C=C(C=C2)C.[Cl-]", "cid": 23788, "name": "Compound_23788", "mw": 285.84 }, { "smiles": "CCN(CCO)CC1=CSC2=C1C=C(C=C2)C", "cid": 23789, "name": "Compound_23789", "mw": 249.38 }, { "smiles": "CC[NH+](CCCl)CC1=CSC2=CC=CC=C21.[Cl-]", "cid": 23790, "name": "Compound_23790", "mw": 290.26 }, { "smiles": "CCN(CCCl)CC1=CSC2=CC=CC=C21", "cid": 23791, "name": "Compound_23791", "mw": 253.8 }, { "smiles": "CC[NH+](CCCl)CC1=CSC2=C1C=C(C=C2)Br.[Cl-]", "cid": 23792, "name": "Compound_23792", "mw": 369.15 }, { "smiles": "CCN(CCCl)CC1=CSC2=C1C=C(C=C2)Br", "cid": 23793, "name": "Compound_23793", "mw": 332.69 }, { "smiles": "C1CC[NH+](CC1)CC(=O)C2=CSC3=CC=CC=C32.[Cl-]", "cid": 23794, "name": "Compound_23794", "mw": 295.84 }, { "smiles": "C1CCN(CC1)CC(=O)C2=CSC3=CC=CC=C32", "cid": 23795, "name": "Compound_23795", "mw": 259.37 }, { "smiles": "C1CC[NH+](C1)CC(=O)C2=CSC3=CC=CC=C32.[Cl-]", "cid": 23796, "name": "Compound_23796", "mw": 281.81 }, { "smiles": "C1CCN(C1)CC(=O)C2=CSC3=CC=CC=C32", "cid": 23797, "name": "Compound_23797", "mw": 245.35 }, { "smiles": "C1COCC[NH+]1CC(=O)C2=CSC3=CC=CC=C32.[Cl-]", "cid": 23798, "name": "Compound_23798", "mw": 297.81 }, { "smiles": "C1COCCN1CC(=O)C2=CSC3=CC=CC=C32", "cid": 23799, "name": "Compound_23799", "mw": 261.35 }, { "smiles": "C1CC[NH+](C1)CC(C2=CSC3=CC=CC=C32)O.[Cl-]", "cid": 23800, "name": "Compound_23800", "mw": 283.82 }, { "smiles": "C1CCN(C1)CC(C2=CSC3=CC=CC=C32)O", "cid": 23801, "name": "Compound_23801", "mw": 247.36 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CC2=CC=CC=C2)CC(C3=CSC4=CC=CC=C43)O.[Cl-]", "cid": 23802, "name": "Compound_23802", "mw": 409.98 }, { "smiles": "C1=CC=C(C=C1)CN(CC2=CC=CC=C2)CC(C3=CSC4=CC=CC=C43)O", "cid": 23803, "name": "Compound_23803", "mw": 373.52 }, { "smiles": "C[NH+](C)CC(C1=CSC2=CC=CC=C21)Cl.[Cl-]", "cid": 23804, "name": "Compound_23804", "mw": 276.23 }, { "smiles": "CN(C)CC(C1=CSC2=CC=CC=C21)Cl", "cid": 23805, "name": "Compound_23805", "mw": 239.77 }, { "smiles": "CC1=CC(=CC(=[N+]1[O-])C)N=NC2=CC=C(C=C2)N(C)C", "cid": 23806, "name": "Compound_23806", "mw": 270.34 }, { "smiles": "CC(=O)NC1=NC(=CS1)C=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 23807, "name": "Compound_23807", "mw": 279.28 }, { "smiles": "C1C2=C3C(=CC=C4C3=C(C=C2)C5=CC=CC=C5C4)C6=CC=CC=C61", "cid": 23808, "name": "Compound_23808", "mw": 304.39 }, { "smiles": "C1CC[NH+](CC1)CC2CCC3=CC=CC=C3C2=O.[Cl-]", "cid": 23809, "name": "Compound_23809", "mw": 279.81 }, { "smiles": "C1CC2=CC=CC=C2C(=O)C1C[NH+]3CCOCC3.[Cl-]", "cid": 23810, "name": "Compound_23810", "mw": 281.78 }, { "smiles": "C1CC2=CC=CC=C2C(=O)C1CN3CCOCC3", "cid": 23811, "name": "Compound_23811", "mw": 245.32 }, { "smiles": "CN(C)CC1CCC2=CC=CC=C2C1=O", "cid": 23812, "name": "Compound_23812", "mw": 203.28 }, { "smiles": "CC1CC2=CC(=C(C=C2C=[N+]1C)O)O.[Cl-]", "cid": 23813, "name": "Compound_23813", "mw": 227.69 }, { "smiles": "C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)N=C=S", "cid": 23815, "name": "Compound_23815", "mw": 282.39 }, { "smiles": "CCOC1=C(C=C2C[NH+](CCC2=C1)C)OC.[Cl-]", "cid": 23816, "name": "Compound_23816", "mw": 257.76 }, { "smiles": "CCOC1=C(C=C2CN(CCC2=C1)C)OC", "cid": 23817, "name": "Compound_23817", "mw": 221.3 }, { "smiles": "C(CCCN=C(N)N)CCN=C(N)N", "cid": 23819, "name": "Compound_23819", "mw": 200.29 }, { "smiles": "CC12CCC3C(C1CC[C@]2(CC=C)O)CCC4=CC(=O)CCC34", "cid": 23820, "name": "Compound_23820", "mw": 314.47 }, { "smiles": "CC(C)C1C(=O)N(C(=O)N(C1=O)C)C", "cid": 23821, "name": "Compound_23821", "mw": 198.22 }, { "smiles": "CC1=C(C(=C(C=C1)Cl)Cl)Cl", "cid": 23823, "name": "Compound_23823", "mw": 195.48 }, { "smiles": "CC#C[C@@]1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O", "cid": 23824, "name": "Compound_23824", "mw": 312.45 }, { "smiles": "CCOC1CC1(Cl)Cl", "cid": 23826, "name": "Compound_23826", "mw": 155.02 }, { "smiles": "CCC1=CC=C(C=C1)C(=O)OC", "cid": 23827, "name": "Compound_23827", "mw": 164.2 }, { "smiles": "C1(=NC(=[NH2+])SS1)N.[Br-]", "cid": 23828, "name": "Compound_23828", "mw": 214.11 }, { "smiles": "C1(=NC(=N)SS1)N", "cid": 23829, "name": "Compound_23829", "mw": 133.2 }, { "smiles": "C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-]", "cid": 23830, "name": "Compound_23830", "mw": 238.31 }, { "smiles": "C1CN(CCN1CCO)CCS(=O)(=O)O", "cid": 23831, "name": "Compound_23831", "mw": 238.31 }, { "smiles": "CCCCCC=CC(=O)OCC", "cid": 23832, "name": "Compound_23832", "mw": 170.25 }, { "smiles": "CCCCCC=CCCC(=O)OC", "cid": 23833, "name": "Compound_23833", "mw": 184.28 }, { "smiles": "CCCCCC=CCCC(=O)OCC", "cid": 23834, "name": "Compound_23834", "mw": 198.31 }, { "smiles": "CC1=NN(C(=C1)OCC[N+](C)(C)C)CC2=CC=CC=C2.[I-]", "cid": 23835, "name": "Compound_23835", "mw": 401.29 }, { "smiles": "C(C[Se][Se]CCC(=O)O)C(=O)O", "cid": 23837, "name": "Compound_23837", "mw": 304.06 }, { "smiles": "CC1=C2C=CC3=C(C=CC=C3C2=CC=C1)C", "cid": 23838, "name": "Compound_23838", "mw": 206.29 }, { "smiles": "CC1=C2C3=CC=CC=C3SC2=CC=C1", "cid": 23839, "name": "Compound_23839", "mw": 198.29 }, { "smiles": "CNC(=O)OC1=CC=CC=C1[N+](=O)[O-]", "cid": 23840, "name": "Compound_23840", "mw": 196.16 }, { "smiles": "CC(C(=O)[O-])OC1=CC(=C(C=C1Cl)Cl)Cl.C(CO)[NH3+]", "cid": 23841, "name": "Compound_23841", "mw": 330.6 }, { "smiles": "CC(C)NCC(C1=CC=C(C=C1)O)O", "cid": 23843, "name": "Compound_23843", "mw": 195.26 }, { "smiles": "CC(C)(C)NCC(C1=CC=C(C=C1)O)O", "cid": 23844, "name": "Compound_23844", "mw": 209.29 }, { "smiles": "CCCNCC(C1=CC(=C(C=C1)O)O)O", "cid": 23845, "name": "Compound_23845", "mw": 211.26 }, { "smiles": "CCCCCCCC(=O)NO", "cid": 23846, "name": "Compound_23846", "mw": 159.23 }, { "smiles": "CCCC(=O)C(C)C", "cid": 23847, "name": "Compound_23847", "mw": 114.19 }, { "smiles": "C(C(C(=O)O)N)SS(=O)(=O)O", "cid": 23850, "name": "Compound_23850", "mw": 201.22 }, { "smiles": "COC1=CC=CC=C1C(C(C2=CC(=C(C=C2)O)OC)O)OCO", "cid": 23851, "name": "Compound_23851", "mw": 320.34 }, { "smiles": "CCCCCCC(C#C)O", "cid": 23852, "name": "Compound_23852", "mw": 140.23 }, { "smiles": "C[N+](C)(C)CC#C.[I-]", "cid": 23853, "name": "Compound_23853", "mw": 225.07 }, { "smiles": "C[N+](C)(C)CCCCN1CCCC1=O.[I-]", "cid": 23855, "name": "Compound_23855", "mw": 326.22 }, { "smiles": "C[N+](C)(C)CCCCCN1CCCC1=O.[I-]", "cid": 23857, "name": "Compound_23857", "mw": 340.25 }, { "smiles": "CC1=CC=C(C=C1)C2=CC=CC(=C2)C", "cid": 23859, "name": "Compound_23859", "mw": 182.27 }, { "smiles": "CN(C)CCN1C2=CC=CC=C2C3=CC=CC=C31", "cid": 23860, "name": "Compound_23860", "mw": 238.33 }, { "smiles": "CC(C)N(CCC1=CNC2=CC=CC=C21)CCO", "cid": 23861, "name": "Compound_23861", "mw": 246.35 }, { "smiles": "CC[NH+](CCCl)CC1=CSC2=C1C=C(C=C2)Cl.[Cl-]", "cid": 23862, "name": "Compound_23862", "mw": 324.7 }, { "smiles": "CCN(CCCl)CC1=CSC2=C1C=C(C=C2)Cl", "cid": 23863, "name": "Compound_23863", "mw": 288.24 }, { "smiles": "C1CC[NH+](CC1)CC(C2=CSC3=CC=CC=C32)O.[Cl-]", "cid": 23864, "name": "Compound_23864", "mw": 297.85 }, { "smiles": "C1CCN(CC1)CC(C2=CSC3=CC=CC=C32)O", "cid": 23865, "name": "Compound_23865", "mw": 261.39 }, { "smiles": "CC(C)C(C)C=C", "cid": 23866, "name": "Compound_23866", "mw": 98.19 }, { "smiles": "C[NH+](C)CC(=O)C1=CSC2=CC=CC=C21.[Cl-]", "cid": 23867, "name": "Compound_23867", "mw": 255.77 }, { "smiles": "CN(C)CC(=O)C1=CSC2=CC=CC=C21", "cid": 23868, "name": "Compound_23868", "mw": 219.31 }, { "smiles": "C1COCC[NH+]1CC(C2=CSC3=CC=CC=C32)O.[Cl-]", "cid": 23869, "name": "Compound_23869", "mw": 299.82 }, { "smiles": "C1COCCN1CC(C2=CSC3=CC=CC=C32)O", "cid": 23870, "name": "Compound_23870", "mw": 263.36 }, { "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(Cl)Cl", "cid": 23871, "name": "Compound_23871", "mw": 339.26 }, { "smiles": "CCCCCCCCCCCCCCCCC1CO1", "cid": 23872, "name": "Compound_23872", "mw": 268.48 }, { "smiles": "CCC1C(=O)N(C(=O)N(C1=O)C)C", "cid": 23873, "name": "Compound_23873", "mw": 184.19 }, { "smiles": "CCCCC1C(=O)N(C(=O)N(C1=O)C)C", "cid": 23874, "name": "Compound_23874", "mw": 212.25 }, { "smiles": "CCC(C)C1C(=O)N(C(=O)N(C1=O)C)C", "cid": 23875, "name": "Compound_23875", "mw": 212.25 }, { "smiles": "CN1C(=O)C(C(=O)N(C1=O)C)C2CCCCC2", "cid": 23876, "name": "Compound_23876", "mw": 238.29 }, { "smiles": "CN(C)CCC1(C=CC2=CC=CC=C21)C3=CC=CC=C3", "cid": 23878, "name": "Compound_23878", "mw": 263.38 }, { "smiles": "C1=CC(=CC(=C1)Cl)C#CC(=O)O", "cid": 23879, "name": "Compound_23879", "mw": 180.59 }, { "smiles": "CC1=CC(=C2C(=C1)C=CC3=CC(=CC(=C32)C)C)C", "cid": 23880, "name": "Compound_23880", "mw": 234.34 }, { "smiles": "CCCCCCCCCOC(=O)CS", "cid": 23882, "name": "Compound_23882", "mw": 218.36 }, { "smiles": "CC(C)OC(=O)C(=O)NC1=CC(=CC=C1)Cl", "cid": 23883, "name": "Compound_23883", "mw": 241.67 }, { "smiles": "CC1(COC(OC1)C2=CC=C(C=C2)Cl)[N+](=O)[O-]", "cid": 23884, "name": "Compound_23884", "mw": 257.67 }, { "smiles": "CCN(CCOC)C(=O)C", "cid": 23885, "name": "Compound_23885", "mw": 145.2 }, { "smiles": "CC(C)C(C(=O)O)NC(=O)COC1=C(C=C(C=C1)Cl)Cl", "cid": 23886, "name": "Compound_23886", "mw": 320.17 }, { "smiles": "C(C(C(=O)O)OC(CC(=O)O)C(=O)O)C(=O)O", "cid": 23887, "name": "Compound_23887", "mw": 250.16 }, { "smiles": "C(CCCCC[NH3+])CCCC[NH3+].[Cl-].[Cl-]", "cid": 23888, "name": "Compound_23888", "mw": 245.24 }, { "smiles": "CCCCCCCOCCO", "cid": 23889, "name": "Compound_23889", "mw": 160.26 }, { "smiles": "COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC=O", "cid": 23890, "name": "Compound_23890", "mw": 385.42 }, { "smiles": "CCC1=NC=NN1", "cid": 23891, "name": "Compound_23891", "mw": 97.12 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)N)N)N.Cl.Cl.Cl.Cl", "cid": 23892, "name": "Compound_23892", "mw": 360.12 }, { "smiles": "CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]", "cid": 23893, "name": "Compound_23893", "mw": 498.41 }, { "smiles": "CC(O)(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]", "cid": 23894, "name": "Compound_23894", "mw": 249.99 }, { "smiles": "CN1CCN(C1=O)CCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl.Cl.Cl", "cid": 23895, "name": "Compound_23895", "mw": 559.01 }, { "smiles": "CN1CCN(C1=O)CCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl", "cid": 23896, "name": "Compound_23896", "mw": 486.09 }, { "smiles": "CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C", "cid": 23897, "name": "Compound_23897", "mw": 276.38 }, { "smiles": "CC(=O)N(C)N=O", "cid": 23898, "name": "Compound_23898", "mw": 102.09 }, { "smiles": "C[C@@]1(CCC2(CC[C@@]3(C(=CC(=O)[C@H]4C3(CC[C@@H]5C4(CC[C@@H](C5(C)C)OC(=O)CCC(=O)[O-])C)C)C2C1)C)C)C(=O)[O-].[Na+].[Na+]", "cid": 23899, "name": "Compound_23899", "mw": 614.73 }, { "smiles": "C[C@@]1(CCC2(CC[C@@]3(C(=CC(=O)[C@H]4C3(CC[C@@H]5C4(CC[C@@H](C5(C)C)OC(=O)CCC(=O)O)C)C)C2C1)C)C)C(=O)O", "cid": 23900, "name": "Compound_23900", "mw": 570.77 }, { "smiles": "C1C(C2CC(C3(C2C1C4C3(C4(Cl)Cl)Cl)Cl)(Cl)Cl)C=O", "cid": 23901, "name": "Compound_23901", "mw": 382.93 }, { "smiles": "CCCCN(CCCC)N", "cid": 23902, "name": "Compound_23902", "mw": 144.26 }, { "smiles": "CCC=NNCC", "cid": 23903, "name": "Compound_23903", "mw": 100.16 }, { "smiles": "C(C(CCl)O)N1C(=O)N(C(=O)N(C1=O)CC(CCl)O)CC(CCl)O", "cid": 23904, "name": "Compound_23904", "mw": 406.65 }, { "smiles": "C1=CC(=CN=C1)C=C(C#N)C#N", "cid": 23905, "name": "Compound_23905", "mw": 155.16 }, { "smiles": "CCCCC(CC)COC(=O)C(CC)CCCC", "cid": 23906, "name": "Compound_23906", "mw": 256.43 }, { "smiles": "C1CN1C(=O)CCCCCCC(=O)N2CC2", "cid": 23907, "name": "Compound_23907", "mw": 224.3 }, { "smiles": "CC1=NC(=NC(=N1)NC2=CC=CC=C2)N", "cid": 23908, "name": "Compound_23908", "mw": 201.23 }, { "smiles": "C[NH+](C)CCCC(=O)C1=CC=CC=C1CCC2=CC=CC=C2.[Cl-]", "cid": 23909, "name": "Compound_23909", "mw": 331.89 }, { "smiles": "CN(C)CCCC(=O)C1=CC=CC=C1CCC2=CC=CC=C2", "cid": 23910, "name": "Compound_23910", "mw": 295.43 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2N)C=CC5=CC=CC(=C54)C=C3", "cid": 23911, "name": "Compound_23911", "mw": 267.33 }, { "smiles": "CCC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C", "cid": 23914, "name": "Compound_23914", "mw": 264.33 }, { "smiles": "CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC", "cid": 23915, "name": "Compound_23915", "mw": 432.51 }, { "smiles": "CCCCC=CCCCC", "cid": 23916, "name": "Compound_23916", "mw": 140.27 }, { "smiles": "C[N+](C)(C)CCCN1CCCC1=O.[I-]", "cid": 23917, "name": "Compound_23917", "mw": 312.19 }, { "smiles": "CCN(CC)CC[NH2+]C(C1=CC=CC=C1)C(=O)OCCC(C)C.[Cl-]", "cid": 23919, "name": "Compound_23919", "mw": 356.94 }, { "smiles": "CC12CCC3C(C1CCC2S)CCC4=C3C=CC(=C4)O", "cid": 23920, "name": "Compound_23920", "mw": 288.46 }, { "smiles": "CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.CC(=O)[O-]", "cid": 23921, "name": "Compound_23921", "mw": 363.59 }, { "smiles": "CCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCC.[Cl-].[Cl-]", "cid": 23922, "name": "Compound_23922", "mw": 557.69 }, { "smiles": "C[PbH](C)C", "cid": 24003, "name": "Compound_24003", "mw": 253.31 }, { "smiles": "C[C@@H]1CCCC[C@H]1O", "cid": 24004, "name": "Compound_24004", "mw": 114.19 }, { "smiles": "CC1CCC[C@H](C1)O", "cid": 24005, "name": "Compound_24005", "mw": 114.19 }, { "smiles": "C[C@H]1CCCC[C@H]1O", "cid": 24006, "name": "Compound_24006", "mw": 114.19 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C=C", "cid": 24017, "name": "Compound_24017", "mw": 162.19 }, { "smiles": "CCC(C1=CC=CC=C1OC)O", "cid": 24018, "name": "Compound_24018", "mw": 166.22 }, { "smiles": "CCOC(=O)C1=CC=CC=C1OP(=S)(OCC)OCC", "cid": 24019, "name": "Compound_24019", "mw": 318.33 }, { "smiles": "CCC(C)C(=O)OCC", "cid": 24020, "name": "Compound_24020", "mw": 130.19 }, { "smiles": "C1CC[NH2+]C(C1)C2COC(O2)C3=CC=CC=C3.[Cl-]", "cid": 24021, "name": "Compound_24021", "mw": 269.77 }, { "smiles": "C1CCNC(C1)C2COC(O2)C3=CC=CC=C3", "cid": 24022, "name": "Compound_24022", "mw": 233.31 }, { "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(Cl)Cl)Cl", "cid": 24023, "name": "Compound_24023", "mw": 306.02 }, { "smiles": "C1CC[NH2+]C(C1)C2COC(O2)(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.[Cl-]", "cid": 24024, "name": "Compound_24024", "mw": 380.32 }, { "smiles": "C1CCNC(C1)C2COC(O2)(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "cid": 24025, "name": "Compound_24025", "mw": 343.85 }, { "smiles": "C1CC[NH2+]C(C1)C2COC(O2)(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl.[Cl-]", "cid": 24026, "name": "Compound_24026", "mw": 414.76 }, { "smiles": "C1CCNC(C1)C2COC(O2)(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl", "cid": 24027, "name": "Compound_24027", "mw": 378.3 }, { "smiles": "COC1=CC=C(C=C1)C2(OCC(O2)C3CCCC[NH2+]3)C4=CC=C(C=C4)OC.[Cl-]", "cid": 24028, "name": "Compound_24028", "mw": 405.92 }, { "smiles": "COC1=CC=C(C=C1)C2(OCC(O2)C3CCCCN3)C4=CC=C(C=C4)OC", "cid": 24029, "name": "Compound_24029", "mw": 369.46 }, { "smiles": "C1CC[NH2+]C(C1)C2COC(O2)CC3=CC=CC=C3.[Cl-]", "cid": 24030, "name": "Compound_24030", "mw": 283.8 }, { "smiles": "C1CCNC(C1)C2COC(O2)CC3=CC=CC=C3", "cid": 24031, "name": "Compound_24031", "mw": 247.34 }, { "smiles": "C1CCC(CC1)C2(OCC(O2)C3CCCC[NH2+]3)C4CCCCC4.[Cl-]", "cid": 24032, "name": "Compound_24032", "mw": 357.97 }, { "smiles": "C1CCC(CC1)C2(OCC(O2)C3CCCCN3)C4CCCCC4", "cid": 24033, "name": "Compound_24033", "mw": 321.51 }, { "smiles": "CC(C[NH2+]C)CN1CCCCCC2=CC=CC=C21.[Cl-]", "cid": 24034, "name": "Compound_24034", "mw": 282.86 }, { "smiles": "CC(CNC)CN1CCCCCC2=CC=CC=C21", "cid": 24035, "name": "Compound_24035", "mw": 246.4 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=O)NC(=O)N2", "cid": 24036, "name": "Compound_24036", "mw": 189.17 }, { "smiles": "C1=CC=C(C=C1)C(=O)[S-].C1=CC=C(C=C1)C(=O)[S-].[Zn+2]", "cid": 24037, "name": "Compound_24037", "mw": 339.76 }, { "smiles": "CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CC34C)C", "cid": 24038, "name": "Compound_24038", "mw": 300.44 }, { "smiles": "CN1CCC(CC1)N2C(=O)C(=C(N2)CC3=CC=CC=C3)C4=CC=CC=C4", "cid": 24039, "name": "Compound_24039", "mw": 347.46 }, { "smiles": "C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O.C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N", "cid": 24040, "name": "Compound_24040", "mw": 675.74 }, { "smiles": "CC1C2=NC(=NC2=C(N(C1=O)C)[O-])Br.CC(C)(CO)[NH3+]", "cid": 24042, "name": "Compound_24042", "mw": 347.21 }, { "smiles": "CC1C2=C(C(=O)N(C1=O)C)N=C(N2)Br", "cid": 24043, "name": "Compound_24043", "mw": 258.07 }, { "smiles": "CCCCOC(=O)C1=CC2=CC=CC=C2OC1=O", "cid": 24044, "name": "Compound_24044", "mw": 246.26 }, { "smiles": "CC(C)NC(=O)C1=CC=C(C=C1)Cl", "cid": 24045, "name": "Compound_24045", "mw": 197.66 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C(CCC#N)(CCC#N)CCC#N", "cid": 24046, "name": "Compound_24046", "mw": 293.37 }, { "smiles": "CCC(C1=CC=C(C=C1)[N+](=O)[O-])C(=O)O", "cid": 24047, "name": "Compound_24047", "mw": 209.2 }, { "smiles": "CC1=C(N=CN1C)[N+](=O)[O-]", "cid": 24048, "name": "Compound_24048", "mw": 141.13 }, { "smiles": "CCN(CCOC1=CC=CC=C1)C(=O)C", "cid": 24049, "name": "Compound_24049", "mw": 207.27 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)N=NC3=CC=CC=C3", "cid": 24050, "name": "Compound_24050", "mw": 258.32 }, { "smiles": "COC1=CC=CC=C1C(=O)NN", "cid": 24051, "name": "Compound_24051", "mw": 166.18 }, { "smiles": "C[NH+](C)CC=C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 24052, "name": "Compound_24052", "mw": 273.81 }, { "smiles": "CN(C)CC=C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 24053, "name": "Compound_24053", "mw": 237.35 }, { "smiles": "C1CC2=CC=CC=C2C(=C1)C3=CC=CC=C3", "cid": 24054, "name": "Compound_24054", "mw": 206.29 }, { "smiles": "CC1=C(C2=CC=CC=C2C=C1)O", "cid": 24055, "name": "Compound_24055", "mw": 158.2 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C(C=C3)C(=O)O", "cid": 24056, "name": "Compound_24056", "mw": 222.24 }, { "smiles": "C1=CC(=C2C(=C1)SC(=N2)N)O", "cid": 24057, "name": "Compound_24057", "mw": 166.2 }, { "smiles": "CCCCC(CC)C(=O)NCCCC", "cid": 24058, "name": "Compound_24058", "mw": 199.34 }, { "smiles": "C[NH+](C)CCC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 24059, "name": "Compound_24059", "mw": 300.83 }, { "smiles": "CN(C)CCC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 24060, "name": "Compound_24060", "mw": 264.37 }, { "smiles": "CCCC(=O)OC1=C(C(=C(C=C1Cl)Cl)Cl)Cl", "cid": 24061, "name": "Compound_24061", "mw": 301.98 }, { "smiles": "C1=CC=C(C=C1)CCOC(=O)CCl", "cid": 24062, "name": "Compound_24062", "mw": 198.65 }, { "smiles": "COC1=NC(=C(N=N1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 24063, "name": "Compound_24063", "mw": 263.3 }, { "smiles": "C[N+](C)(C)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)C.[Br-].[Br-]", "cid": 24064, "name": "Compound_24064", "mw": 514.3 }, { "smiles": "C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N", "cid": 24066, "name": "Compound_24066", "mw": 211.22 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=N2)C3=CN=CC=C3)C(=O)O", "cid": 24067, "name": "Compound_24067", "mw": 250.26 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C(CC=C)(CC=C)C(=O)N", "cid": 24068, "name": "Compound_24068", "mw": 272.35 }, { "smiles": "COC(=O)C1=CC=C(C=C1)C(CC=C)(CC=C)C(=O)N", "cid": 24069, "name": "Compound_24069", "mw": 273.33 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)C(CC=C)(CC=C)C(=O)N", "cid": 24070, "name": "Compound_24070", "mw": 358.48 }, { "smiles": "C=CCC(CC=C)(C1=CC=C(C=C1)C(=O)NN)C(=O)N", "cid": 24071, "name": "Compound_24071", "mw": 273.34 }, { "smiles": "CCCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCOC(=O)C2=CC=CC=C2C(=O)OCCCC", "cid": 24072, "name": "Compound_24072", "mw": 514.57 }, { "smiles": "C(CCC(=O)[O-])CC(=O)[O-].[Na+].[Na+]", "cid": 24073, "name": "Compound_24073", "mw": 190.11 }, { "smiles": "C(CCC(=O)[O-])CC(=O)[O-].[Mg+2]", "cid": 24074, "name": "Compound_24074", "mw": 168.43 }, { "smiles": "CC1(CO1)COCC2(CO2)C", "cid": 24075, "name": "Compound_24075", "mw": 158.2 }, { "smiles": "CC(C(C1=CC=CC=C1)O)NC.CC1(C(CCC1(C)C(=O)O)C(=O)O)C", "cid": 24077, "name": "Compound_24077", "mw": 365.47 }, { "smiles": "C1CN1CC(C(CN2CC2)O)O", "cid": 24078, "name": "Compound_24078", "mw": 172.23 }, { "smiles": "CCOC(=O)CO.CCOC(=O)C1=CC=CC=C1C(=O)OCC", "cid": 24079, "name": "Compound_24079", "mw": 326.35 }, { "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)CC(C)(C)C)O)C)O)F)C", "cid": 24080, "name": "Compound_24080", "mw": 490.61 }, { "smiles": "CCCCCCCCCCCC(=O)O.C(CO)NCCO", "cid": 24082, "name": "Compound_24082", "mw": 305.46 }, { "smiles": "CCCC(C1=CC=CC=C1)(O)OCC[NH+](C(C)C)C(C)C.[Cl-]", "cid": 24088, "name": "Compound_24088", "mw": 329.91 }, { "smiles": "CCCC(C1=CC=CC=C1)(O)OCCN(C(C)C)C(C)C", "cid": 24089, "name": "Compound_24089", "mw": 293.45 }, { "smiles": "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C", "cid": 24090, "name": "Compound_24090", "mw": 536.89 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCN(CC)CC", "cid": 24091, "name": "Compound_24091", "mw": 382.68 }, { "smiles": "CCC(CC)(C#CCl)O", "cid": 24092, "name": "Compound_24092", "mw": 146.62 }, { "smiles": "C(C(=O)O)N.I", "cid": 24093, "name": "Compound_24093", "mw": 202.98 }, { "smiles": "CC(C)OC(=O)CCCCCCCCC(=O)OC(C)C", "cid": 24096, "name": "Compound_24096", "mw": 286.41 }, { "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.C1=CC=C(C(=C1)C(=O)O)O", "cid": 24098, "name": "Compound_24098", "mw": 393.48 }, { "smiles": "CCCCCCCCCCCCN.C1=CC=C(C(=C1)C(=O)O)O", "cid": 24099, "name": "Compound_24099", "mw": 323.48 }, { "smiles": "C1C(OC(=N1)N)C2=CC=C(C=C2)C(F)(F)F", "cid": 24100, "name": "Compound_24100", "mw": 230.19 }, { "smiles": "C1=CC(=C(C=C1O)C(=O)O)O.C(CO)N", "cid": 24101, "name": "Compound_24101", "mw": 215.2 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=CC=N3)C(=O)O", "cid": 24103, "name": "Compound_24103", "mw": 250.26 }, { "smiles": "C1=CC=C(C=C1)C(O)P(=O)[O-].[Na+]", "cid": 24104, "name": "Compound_24104", "mw": 194.1 }, { "smiles": "CC1(C2CCC1(C(C2)SC#N)C)C", "cid": 24106, "name": "Compound_24106", "mw": 195.33 }, { "smiles": "CN1C(=O)CN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)Cl", "cid": 24107, "name": "Compound_24107", "mw": 312.8 }, { "smiles": "CC(CCC=C(C)C)NC.C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O", "cid": 24109, "name": "Compound_24109", "mw": 351.4 }, { "smiles": "CCCCC(=CC1=CC=CC=C1)C=O", "cid": 24111, "name": "Compound_24111", "mw": 188.27 }, { "smiles": "CC=CC=CC(=O)[O-].CC=CC=CC(=O)[O-].[Ca+2]", "cid": 24112, "name": "Compound_24112", "mw": 262.32 }, { "smiles": "CCOC(C=C(C)CCC=C(C)C)OCC", "cid": 24113, "name": "Compound_24113", "mw": 226.36 }, { "smiles": "CCCCOC(=O)C(C)OC(=O)CCC", "cid": 24114, "name": "Compound_24114", "mw": 216.28 }, { "smiles": "CC(C)C(=O)C(=O)C", "cid": 24115, "name": "Compound_24115", "mw": 114.14 }, { "smiles": "C=CCOC(=O)C1=CC=CC=C1N", "cid": 24116, "name": "Compound_24116", "mw": 177.2 }, { "smiles": "C=CCOC(=O)COC1=CC=CC=C1", "cid": 24117, "name": "Compound_24117", "mw": 192.21 }, { "smiles": "CCCCCC(C=CC1=CC=CC=C1)OC(=O)C", "cid": 24118, "name": "Compound_24118", "mw": 246.35 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)O", "cid": 24119, "name": "Compound_24119", "mw": 256.3 }, { "smiles": "CCC(=O)OC1=CC=C(C=C1)C", "cid": 24120, "name": "Compound_24120", "mw": 164.2 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)[N+](=O)[O-]", "cid": 24121, "name": "Compound_24121", "mw": 273.29 }, { "smiles": "CC1=CCCC2=C1C=C3C=CC4=C5C3=C2C=CC5=CC=C4", "cid": 24122, "name": "Compound_24122", "mw": 268.36 }, { "smiles": "C1=CC=C(C(=C1)CC(=O)O)CC(=O)O", "cid": 24123, "name": "Compound_24123", "mw": 194.19 }, { "smiles": "COC(=O)C1CC=CCC1C(=O)OC", "cid": 24124, "name": "Compound_24124", "mw": 198.22 }, { "smiles": "CCOC(=O)C(C(C(Cl)(Cl)Cl)NO)C(=O)C", "cid": 24125, "name": "Compound_24125", "mw": 292.55 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])C(=O)Cl)[N+](=O)[O-])[N+](=O)[O-]", "cid": 24126, "name": "Compound_24126", "mw": 275.56 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2OCCO", "cid": 24127, "name": "Compound_24127", "mw": 214.26 }, { "smiles": "CCC1=NC(=O)NC(=O)N1", "cid": 24128, "name": "Compound_24128", "mw": 141.13 }, { "smiles": "CCCCCCNC(=O)C", "cid": 24129, "name": "Compound_24129", "mw": 143.23 }, { "smiles": "C1CCC(CC1)OC2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 24130, "name": "Compound_24130", "mw": 266.25 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 24131, "name": "Compound_24131", "mw": 304.21 }, { "smiles": "CC1CCC(CC1)OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 24132, "name": "Compound_24132", "mw": 280.28 }, { "smiles": "C=CCOC(=O)CCC(CCC(=O)OCC=C)(C#N)C#N", "cid": 24133, "name": "Compound_24133", "mw": 290.32 }, { "smiles": "C1=C(C=C(C=C1Br)Br)OCC(=O)O", "cid": 24134, "name": "Compound_24134", "mw": 309.94 }, { "smiles": "CC(=O)C1=C(C=C(C=C1O)OC)O", "cid": 24135, "name": "Compound_24135", "mw": 182.17 }, { "smiles": "CCOP(=S)(OC1=CC=C(C=C1)[N+](=O)[O-])OC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 24136, "name": "Compound_24136", "mw": 384.31 }, { "smiles": "CCCCC[NH+]1CCC2=CC=CC=C2C1.[Cl-]", "cid": 24137, "name": "Compound_24137", "mw": 239.79 }, { "smiles": "CCCCCN1CCC2=CC=CC=C2C1", "cid": 24138, "name": "Compound_24138", "mw": 203.33 }, { "smiles": "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O", "cid": 24139, "name": "Compound_24139", "mw": 221.21 }, { "smiles": "CS(=O)(=O)OCC(C(C(C(COS(=O)(=O)C)OS(=O)(=O)C)O)O)OS(=O)(=O)C", "cid": 24140, "name": "Compound_24140", "mw": 494.54 }, { "smiles": "C1CC(N(C1)N=O)C(=O)O", "cid": 24141, "name": "Compound_24141", "mw": 144.13 }, { "smiles": "CCCC[Si](Cl)(Cl)Cl", "cid": 24142, "name": "Compound_24142", "mw": 191.56 }, { "smiles": "CCC1=CC(=CC=C1)C=C", "cid": 24143, "name": "Compound_24143", "mw": 132.21 }, { "smiles": "CCCCCCC1=C(C=C(C=C1)O)O.C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N", "cid": 24144, "name": "Compound_24144", "mw": 388.51 }, { "smiles": "C1=CC=C(C=C1)C(CC(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)N", "cid": 24145, "name": "Compound_24145", "mw": 365.45 }, { "smiles": "C(CC(=O)[O-])C(C(=O)[O-])N.[Ca+2]", "cid": 24148, "name": "Compound_24148", "mw": 185.19 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCC(=O)N)C2=CC=CC=C2", "cid": 24149, "name": "Compound_24149", "mw": 304.39 }, { "smiles": "C=CC1CCC(=O)N1", "cid": 24150, "name": "Compound_24150", "mw": 111.14 }, { "smiles": "C=CCOCCOCC=C", "cid": 24151, "name": "Compound_24151", "mw": 142.2 }, { "smiles": "CC1(C(C(C1N)(C)C)N)C", "cid": 24152, "name": "Compound_24152", "mw": 142.25 }, { "smiles": "CC(=C)C(=O)OC1CC2CCC1(C2(C)C)C", "cid": 24153, "name": "Compound_24153", "mw": 222.33 }, { "smiles": "C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)N)O)O)O", "cid": 24154, "name": "Compound_24154", "mw": 179.17 }, { "smiles": "C1CCCC2(CC1)OCC(O2)C3CCCC[NH2+]3.[Cl-]", "cid": 24155, "name": "Compound_24155", "mw": 275.82 }, { "smiles": "C1CCCC2(CC1)OCC(O2)C3CCCCN3", "cid": 24156, "name": "Compound_24156", "mw": 239.36 }, { "smiles": "C1CCC2(C(C1)Cl)OCC(O2)C3CCCC[NH2+]3.[Cl-]", "cid": 24157, "name": "Compound_24157", "mw": 296.24 }, { "smiles": "C1CCC2(C(C1)Cl)OCC(O2)C3CCCCN3", "cid": 24158, "name": "Compound_24158", "mw": 259.78 }, { "smiles": "CC(C)(C)C1CCC2(CC1)OCC(O2)C3CCCC[NH2+]3.[Cl-]", "cid": 24159, "name": "Compound_24159", "mw": 317.9 }, { "smiles": "CC(C)(C)C1CCC2(CC1)OCC(O2)C3CCCCN3", "cid": 24160, "name": "Compound_24160", "mw": 281.44 }, { "smiles": "CC1CC(CC2(C1)OCC(O2)C3CCCC[NH2+]3)C.[Cl-]", "cid": 24161, "name": "Compound_24161", "mw": 289.85 }, { "smiles": "CC1CC(CC2(C1)OCC(O2)C3CCCCN3)C", "cid": 24162, "name": "Compound_24162", "mw": 253.39 }, { "smiles": "CC1CCC2(CC1)OCC(O2)C3CCCC[NH2+]3.[Cl-]", "cid": 24163, "name": "Compound_24163", "mw": 275.82 }, { "smiles": "CC1CCC2(CC1)OCC(O2)C3CCCCN3", "cid": 24164, "name": "Compound_24164", "mw": 239.36 }, { "smiles": "CC1CCCC2(C1)OCC(O2)C3CCCC[NH2+]3.[Cl-]", "cid": 24165, "name": "Compound_24165", "mw": 275.82 }, { "smiles": "CC1CCCC2(C1)OCC(O2)C3CCCCN3", "cid": 24166, "name": "Compound_24166", "mw": 239.36 }, { "smiles": "CCC1CCCCC12OCC(O2)C3CCCC[NH2+]3.[Cl-]", "cid": 24167, "name": "Compound_24167", "mw": 289.85 }, { "smiles": "CCC1CCCCC12OCC(O2)C3CCCCN3", "cid": 24168, "name": "Compound_24168", "mw": 253.39 }, { "smiles": "CC1CCCCC12OCC(O2)C3CCCC[NH2+]3.[Cl-]", "cid": 24169, "name": "Compound_24169", "mw": 275.82 }, { "smiles": "CC1CCCCC12OCC(O2)C3CCCCN3", "cid": 24170, "name": "Compound_24170", "mw": 239.36 }, { "smiles": "CC(C(C1=CC(=C(C=C1)O)NS(=O)(=O)C)O)NCCC2=CC=C(C=C2)OC", "cid": 24171, "name": "Compound_24171", "mw": 394.49 }, { "smiles": "C[N+](C)(C)C1=CC=C(C=C1)C=O.[I-]", "cid": 24172, "name": "Compound_24172", "mw": 291.13 }, { "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC(=O)[O-]", "cid": 24175, "name": "Compound_24175", "mw": 596.08 }, { "smiles": "C1[C@H]([C@@H]([C@H](C([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)OC3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N", "cid": 24176, "name": "Compound_24176", "mw": 615.63 }, { "smiles": "C1=CC2=C(C(=C1)SCCO)N=CC=C2", "cid": 24177, "name": "Compound_24177", "mw": 205.28 }, { "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)[O-])O.COC1=C(C=C(C=C1)S(=O)(=O)[O-])O.[Ca+2]", "cid": 24180, "name": "Compound_24180", "mw": 446.47 }, { "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)O)O", "cid": 24181, "name": "Compound_24181", "mw": 204.2 }, { "smiles": "CN1CCC2=C(CC1)NC3=CC=CC=C23", "cid": 24183, "name": "Compound_24183", "mw": 200.29 }, { "smiles": "C1CN(CCC2=C1C3=CC=CC=C3N2)CC4=CC=CC=C4", "cid": 24184, "name": "Compound_24184", "mw": 276.38 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(C)O)CC", "cid": 24185, "name": "Compound_24185", "mw": 242.27 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC=C)CC", "cid": 24186, "name": "Compound_24186", "mw": 224.26 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC(C2CCCCC2)O", "cid": 24187, "name": "Compound_24187", "mw": 282.34 }, { "smiles": "CC(CC1(C(=O)NC(=O)NC1=O)CC=C)Br", "cid": 24188, "name": "Compound_24188", "mw": 289.13 }, { "smiles": "CC(CC1(C(=O)NC(=O)NC1=O)CC=C)OC", "cid": 24189, "name": "Compound_24189", "mw": 240.26 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC(C)(C(C)C)O", "cid": 24190, "name": "Compound_24190", "mw": 256.3 }, { "smiles": "CC(=CCCC(=CC(OC)OC)C)C", "cid": 24191, "name": "Compound_24191", "mw": 198.31 }, { "smiles": "C1CCCN(CC1)C(CO)C2=CC=CC=C2", "cid": 24192, "name": "Compound_24192", "mw": 219.33 }, { "smiles": "C1=CC(=CC=C1C(=O)NC(CCC(=O)[O-])C(=O)[O-])NCC2=CN=C3C(=N2)C(=NC(=N3)N)N.[Na+].[Na+]", "cid": 24194, "name": "Compound_24194", "mw": 484.38 }, { "smiles": "C1CCC2(CC1)OCC(O2)C3CCCC[NH2+]3.[Cl-]", "cid": 24195, "name": "Compound_24195", "mw": 261.79 }, { "smiles": "C1CCC2(CC1)OCC(O2)C3CCCCN3", "cid": 24196, "name": "Compound_24196", "mw": 225.33 }, { "smiles": "CCOC(=O)CC(C(=O)OCC)O", "cid": 24197, "name": "Compound_24197", "mw": 190.19 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C(C(=O)O)O", "cid": 24198, "name": "Compound_24198", "mw": 221.04 }, { "smiles": "C(CC(=O)[O-])C(C(=O)O)N.[NH4+]", "cid": 24200, "name": "Compound_24200", "mw": 164.16 }, { "smiles": "C(CC(=O)[O-])C(C(=O)[O-])N.[Na+].[K+]", "cid": 24202, "name": "Compound_24202", "mw": 207.2 }, { "smiles": "CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C", "cid": 24205, "name": "Compound_24205", "mw": 446.72 }, { "smiles": "CCCC1=NC(=NC(=N1)C)C", "cid": 24206, "name": "Compound_24206", "mw": 151.21 }, { "smiles": "CCCCCCCCCCCCCCCCSS(=O)(=O)CCCCCCCCCCCCCCCC", "cid": 24207, "name": "Compound_24207", "mw": 547.01 }, { "smiles": "CCCCCCCCS(=O)(=O)SC", "cid": 24208, "name": "Compound_24208", "mw": 224.39 }, { "smiles": "CCCCCCCCCCCCCCCCSS(=O)(=O)CCCCCCCC", "cid": 24209, "name": "Compound_24209", "mw": 434.8 }, { "smiles": "CN(C1CCCCC1)C2CCCCC2", "cid": 24210, "name": "Compound_24210", "mw": 195.35 }, { "smiles": "CC1=C(C(=C2C(=C1O)C3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O", "cid": 24211, "name": "Compound_24211", "mw": 344.32 }, { "smiles": "CC(C(C1COC2=CC=CC=C2O1)O)NCCCOC", "cid": 24212, "name": "Compound_24212", "mw": 281.35 }, { "smiles": "C1=CC(=CC=C1C(CC#N)C2=CC=C(C=C2)N)N", "cid": 24213, "name": "Compound_24213", "mw": 237.31 }, { "smiles": "C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1OC3C(C(CC(O3)C)N(C)C)O)C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C", "cid": 24214, "name": "Compound_24214", "mw": 687.87 }, { "smiles": "C1=CC=C(C=C1)CC2=CC=CC=C2O", "cid": 24216, "name": "Compound_24216", "mw": 184.24 }, { "smiles": "CCC1=CC=CC=C1C=C", "cid": 24218, "name": "Compound_24218", "mw": 132.21 }, { "smiles": "CC(CCO)(CCO)O", "cid": 24219, "name": "Compound_24219", "mw": 134.18 }, { "smiles": "CC(C(CNCCOC)O)OC1=CC=CC=C1", "cid": 24220, "name": "Compound_24220", "mw": 239.31 }, { "smiles": "CC(C(CNCCCOC)O)OC1=CC=CC=C1", "cid": 24221, "name": "Compound_24221", "mw": 253.34 }, { "smiles": "CC(C)(C(CNCCCOC)O)OC1=CC=CC=C1", "cid": 24222, "name": "Compound_24222", "mw": 267.37 }, { "smiles": "CC(C)(C(CNCCCCOC)O)OC1=CC=CC=C1", "cid": 24223, "name": "Compound_24223", "mw": 281.4 }, { "smiles": "C[NH+](C)CC(C1=CSC2=CC=CC=C21)O.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 24224, "name": "Compound_24224", "mw": 450.43 }, { "smiles": "CN(C)CC(C1=CSC2=CC=CC=C21)O", "cid": 24225, "name": "Compound_24225", "mw": 221.32 }, { "smiles": "CC(COC1=CC=CC=C1)NC(C)C(C2=CC(=C(C=C2)O)NS(=O)(=O)C)O", "cid": 24226, "name": "Compound_24226", "mw": 394.49 }, { "smiles": "C(#CCl)Cl", "cid": 24227, "name": "Compound_24227", "mw": 94.93 }, { "smiles": "C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O", "cid": 24228, "name": "Compound_24228", "mw": 289.29 }, { "smiles": "C1CCC(C(C1)N(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+]", "cid": 24230, "name": "Compound_24230", "mw": 390.3 }, { "smiles": "CCCCC(CC)C(=O)O.[Ni]", "cid": 24231, "name": "Compound_24231", "mw": 202.91 }, { "smiles": "CC(C)(C)OCCO", "cid": 24232, "name": "Compound_24232", "mw": 118.18 }, { "smiles": "CC(C(C)Cl)Cl", "cid": 24233, "name": "Compound_24233", "mw": 127.01 }, { "smiles": "CC[NH+](CC)CCCOC(=O)C1=CC=C(C=C1)F.[Cl-]", "cid": 24234, "name": "Compound_24234", "mw": 289.78 }, { "smiles": "CCN(CC)CCCOC(=O)C1=CC=C(C=C1)F", "cid": 24235, "name": "Compound_24235", "mw": 253.32 }, { "smiles": "CC(C)(C(C)(NCCOC)O)OC1=CC=CC=C1", "cid": 24236, "name": "Compound_24236", "mw": 253.34 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Zr+4]", "cid": 24237, "name": "Compound_24237", "mw": 327.4 }, { "smiles": "C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H](C6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O", "cid": 24238, "name": "Compound_24238", "mw": 1134.99 }, { "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])NN=C2", "cid": 24239, "name": "Compound_24239", "mw": 163.14 }, { "smiles": "CC(C)C1=CC(=C(C=C1)O)C(C)(C)C", "cid": 24240, "name": "Compound_24240", "mw": 192.3 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)C5=CC=CC=C5N4", "cid": 24241, "name": "Compound_24241", "mw": 297.31 }, { "smiles": "CCN(CC)CC.C1=CC=C(C(=C1)C(=O)O)O", "cid": 24242, "name": "Compound_24242", "mw": 239.31 }, { "smiles": "C[N+]1(CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C.[I-].[I-]", "cid": 24244, "name": "Compound_24244", "mw": 906.64 }, { "smiles": "CN(C(=O)C(=O)N(C)N=O)N=O", "cid": 24245, "name": "Compound_24245", "mw": 174.12 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=C=S", "cid": 24248, "name": "Compound_24248", "mw": 239.3 }, { "smiles": "C(CCCC[NH3+])CCC[NH3+].[Cl-].[Cl-]", "cid": 24249, "name": "Compound_24249", "mw": 217.18 }, { "smiles": "C(CCCCN)CCCN", "cid": 24250, "name": "Compound_24250", "mw": 144.26 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)F.[Cl-]", "cid": 24251, "name": "Compound_24251", "mw": 275.75 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)F", "cid": 24252, "name": "Compound_24252", "mw": 239.29 }, { "smiles": "CC(C(CNCCCCOC)O)OC1=CC=CC=C1", "cid": 24253, "name": "Compound_24253", "mw": 267.37 }, { "smiles": "CC(C=CC1=CC=CC=C1)C2=CC=CC=C2", "cid": 24254, "name": "Compound_24254", "mw": 208.3 }, { "smiles": "C(#N)C1=NC(=NC(=N1)C#N)C#N", "cid": 24255, "name": "Compound_24255", "mw": 156.11 }, { "smiles": "CCCCCC(C)NCC#C", "cid": 24256, "name": "Compound_24256", "mw": 153.27 }, { "smiles": "CC(C)CCCC(C)N(C)CC#C", "cid": 24257, "name": "Compound_24257", "mw": 181.32 }, { "smiles": "C1=CC=C(C(=C1)N=O)N=O", "cid": 24259, "name": "Compound_24259", "mw": 136.11 }, { "smiles": "C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)N)N", "cid": 24260, "name": "Compound_24260", "mw": 224.27 }, { "smiles": "CC(=NC1=CNC2=C1C=CC=C2N)NO", "cid": 24272, "name": "Compound_24272", "mw": 204.23 }, { "smiles": "C1CN(C2=CC=CC=C21)N=O", "cid": 24274, "name": "Compound_24274", "mw": 148.16 }, { "smiles": "CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OCCN(C)C)C", "cid": 24275, "name": "Compound_24275", "mw": 359.55 }, { "smiles": "C1=CC=C(C=C1)C2=C(N=C(S2)N)N.Cl", "cid": 24276, "name": "Compound_24276", "mw": 227.72 }, { "smiles": "CCCCCCCCC(=O)[O-].CCCCCCCCC(=O)[O-].[Zn+2]", "cid": 24277, "name": "Compound_24277", "mw": 379.86 }, { "smiles": "CC1=C(C2(C1(C(=C2C)C)C)C)C", "cid": 24278, "name": "Compound_24278", "mw": 162.28 }, { "smiles": "C[C@@H]1C[C@H]2C[C@H](CCC2(C3C1C4CC[C@@H](C4(CC3)C)O)C)O", "cid": 24279, "name": "Compound_24279", "mw": 306.49 }, { "smiles": "C[C@@H]1CC2=CC(=O)CCC2(C3C1C4CCC(C4(CC3)C)O)C", "cid": 24280, "name": "Compound_24280", "mw": 302.46 }, { "smiles": "C(CC(=O)N[C@@H](CCC(=O)C1N=N1)C(=O)N[C@@H](CCC(=O)C2N=N2)C(=O)O)[C@@H](C(=O)O)N", "cid": 24281, "name": "Compound_24281", "mw": 453.41 }, { "smiles": "CCC1(C(=O)NC(=O)N=C1[O-])C2=CC=CC=C2.CCC1(C(=O)NC(=O)N=C1[O-])C2=CC=CC=C2.[Ca+2]", "cid": 24283, "name": "Compound_24283", "mw": 502.54 }, { "smiles": "CNCC(C1=CC(=CC=C1)O)O.C1CCC(CC1)NS(=O)(=O)O", "cid": 24284, "name": "Compound_24284", "mw": 346.45 }, { "smiles": "CNCC(C1=CC(=CC=C1)O)O.C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2", "cid": 24285, "name": "Compound_24285", "mw": 422.53 }, { "smiles": "C1CN1C(=O)C2=CC=CC=C2", "cid": 24286, "name": "Compound_24286", "mw": 147.18 }, { "smiles": "C(=O)(C(Cl)(Cl)Cl)[O-].[NH4+]", "cid": 24289, "name": "Compound_24289", "mw": 180.42 }, { "smiles": "CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O", "cid": 24296, "name": "Compound_24296", "mw": 689.21 }, { "smiles": "CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C.C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O", "cid": 24298, "name": "Compound_24298", "mw": 674.89 }, { "smiles": "CCCCCCCCSS(=O)(=O)CCCCCCCC", "cid": 24300, "name": "Compound_24300", "mw": 322.58 }, { "smiles": "CC1CN1C(=O)C2=CC(=CC=C2)C(=O)N3CC3C", "cid": 24301, "name": "Compound_24301", "mw": 244.29 }, { "smiles": "CC1=NC2=CC=CC=C2OC1=O", "cid": 24302, "name": "Compound_24302", "mw": 161.16 }, { "smiles": "CC[NH+](CC)C1=NN=C(O1)C2=CC=CC=C2.[Cl-]", "cid": 24303, "name": "Compound_24303", "mw": 253.73 }, { "smiles": "CCN(CC)C1=NN=C(O1)C2=CC=CC=C2", "cid": 24304, "name": "Compound_24304", "mw": 217.27 }, { "smiles": "CCC(CC)C1N=NC(=[NH2+])O1.[Cl-]", "cid": 24305, "name": "Compound_24305", "mw": 191.66 }, { "smiles": "CCC(CC)C1N=NC(=N)O1", "cid": 24306, "name": "Compound_24306", "mw": 155.2 }, { "smiles": "C1=CC=C(C=C1)C2=NN=C(O2)CNC(=O)Cl", "cid": 24307, "name": "Compound_24307", "mw": 237.65 }, { "smiles": "C=C(CCl)C#N", "cid": 24308, "name": "Compound_24308", "mw": 101.54 }, { "smiles": "CCCCC(CC)COC(=O)CS", "cid": 24309, "name": "Compound_24309", "mw": 204.33 }, { "smiles": "C1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O", "cid": 24310, "name": "Compound_24310", "mw": 180.16 }, { "smiles": "CCC1=CC2=C(C=CC=N2)C=C1", "cid": 24311, "name": "Compound_24311", "mw": 157.22 }, { "smiles": "CC1=C2C=CC=NC2=CC=C1", "cid": 24312, "name": "Compound_24312", "mw": 143.19 }, { "smiles": "C1=CC=C(C=C1)C[C@@H](C(=O)OCC#N)NC(=O)OCC2=CC=CC=C2", "cid": 24313, "name": "Compound_24313", "mw": 338.36 }, { "smiles": "CC(C)(C)OCC1CO1", "cid": 24314, "name": "Compound_24314", "mw": 130.19 }, { "smiles": "CCCCCC(C)N(C)CC#C", "cid": 24315, "name": "Compound_24315", "mw": 167.3 }, { "smiles": "C[C@@H]1CCC[C@H](C1C)C", "cid": 24317, "name": "Compound_24317", "mw": 126.24 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "cid": 24318, "name": "Compound_24318", "mw": 843.64 }, { "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])SCl", "cid": 24319, "name": "Compound_24319", "mw": 189.62 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CC2=CC=CC=C2)CC3=CC=CC=C3.[Cl-]", "cid": 24320, "name": "Compound_24320", "mw": 323.87 }, { "smiles": "C1=CC=C(C=C1)CN(CC2=CC=CC=C2)CC3=CC=CC=C3", "cid": 24321, "name": "Compound_24321", "mw": 287.41 }, { "smiles": "C1(=NC(=NC(=N1)NCl)NCl)NCl", "cid": 24322, "name": "Compound_24322", "mw": 229.46 }, { "smiles": "C1=CC=C2C(=C1)NC(=[NH+]2)SCC[NH3+].[Br-].[Br-]", "cid": 24323, "name": "Compound_24323", "mw": 355.1 }, { "smiles": "C1=CC=C2C(=C1)NC(=N2)SCCN", "cid": 24324, "name": "Compound_24324", "mw": 193.27 }, { "smiles": "C(C[C@H](C(=O)O)N)CN=C(N)N.C(C(C(=O)O)N)C(=O)O", "cid": 24325, "name": "Compound_24325", "mw": 307.31 }, { "smiles": "C1=CC(=CC=C1NC(=O)C2=C(C=CC(=C2)Cl)O)Cl", "cid": 24326, "name": "Compound_24326", "mw": 282.13 }, { "smiles": "C1=C(C(=O)NC(=N1)[O-])[N+]#N.O", "cid": 24327, "name": "Compound_24327", "mw": 156.1 }, { "smiles": "CC(=C)C[C@@]1(CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)C)C)O", "cid": 24329, "name": "Compound_24329", "mw": 368.52 }, { "smiles": "CCCOC(=O)C1=CN=CC=C1", "cid": 24331, "name": "Compound_24331", "mw": 165.19 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N", "cid": 24332, "name": "Compound_24332", "mw": 583.54 }, { "smiles": "CN1C2CC(CC1C3C2O3)OC(C4=CC=CC=C4)C5=CC=CC=C5", "cid": 24337, "name": "Compound_24337", "mw": 321.42 }, { "smiles": "C1=CC(=C(C=C1C(C(=O)O)N)I)O", "cid": 24349, "name": "Compound_24349", "mw": 293.06 }, { "smiles": "CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C.Cl", "cid": 24351, "name": "Compound_24351", "mw": 376.95 }, { "smiles": "CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C", "cid": 24352, "name": "Compound_24352", "mw": 340.49 }, { "smiles": "C1CC(OC1)C=O", "cid": 24354, "name": "Compound_24354", "mw": 100.12 }, { "smiles": "CC1=CC(=NC2=NC=NN12)C", "cid": 24356, "name": "Compound_24356", "mw": 148.17 }, { "smiles": "C1(=C(N=C(N1)Cl)Cl)Cl", "cid": 24357, "name": "Compound_24357", "mw": 171.41 }, { "smiles": "C=CN1C(=O)C=CC1=O", "cid": 24358, "name": "Compound_24358", "mw": 123.11 }, { "smiles": "C1=CC(=O)N(C1=O)CCl", "cid": 24359, "name": "Compound_24359", "mw": 145.54 }, { "smiles": "CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O", "cid": 24360, "name": "Compound_24360", "mw": 348.36 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2", "cid": 24361, "name": "Compound_24361", "mw": 232.33 }, { "smiles": "CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C", "cid": 24362, "name": "Compound_24362", "mw": 460.7 }, { "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Ca+2]", "cid": 24363, "name": "Compound_24363", "mw": 230.19 }, { "smiles": "C1=CC(=C(C=C1Br)[N+](=O)[O-])O", "cid": 24364, "name": "Compound_24364", "mw": 218.01 }, { "smiles": "CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "cid": 24365, "name": "Compound_24365", "mw": 331.41 }, { "smiles": "CCCCOC1=CC=C(C=C1)N=O", "cid": 24366, "name": "Compound_24366", "mw": 179.22 }, { "smiles": "C=C(CN(CC(=C)Cl)NC(=O)CC1=CC=CC=C1)Cl", "cid": 24367, "name": "Compound_24367", "mw": 299.2 }, { "smiles": "C=C(CC(CC(=C)Cl)C(=O)NN)Cl", "cid": 24368, "name": "Compound_24368", "mw": 223.1 }, { "smiles": "C1=CC=C(C=C1)CC(=O)NN=C(CCl)CCl", "cid": 24369, "name": "Compound_24369", "mw": 259.14 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=CN2", "cid": 24370, "name": "Compound_24370", "mw": 171.2 }, { "smiles": "CCC1C(C(CC=C1C2=CC=CC=C2)C(=O)O)C", "cid": 24371, "name": "Compound_24371", "mw": 244.33 }, { "smiles": "CCNNCC.Cl.Cl", "cid": 24372, "name": "Compound_24372", "mw": 161.08 }, { "smiles": "CC(C1=CC=CC=C1)OC(=O)C=C(C)OP(=O)(OC)OC", "cid": 24376, "name": "Compound_24376", "mw": 314.27 }, { "smiles": "CC(C(C1=CC=C(C=C1)NS(=O)(=O)C)O)NC", "cid": 24377, "name": "Compound_24377", "mw": 258.34 }, { "smiles": "C(=CC(=O)[O-])C(=O)[O-].[Mg+2]", "cid": 24378, "name": "Compound_24378", "mw": 138.36 }, { "smiles": "C(=CC(=O)[O-])C(=O)[O-].[K+].[K+]", "cid": 24379, "name": "Compound_24379", "mw": 192.25 }, { "smiles": "C1=NC(=NC(=N1)Cl)N", "cid": 24381, "name": "Compound_24381", "mw": 130.54 }, { "smiles": "CC[NH+](CC)CCOC1=CC(=C(C=C1)C(=O)C)O.[Cl-]", "cid": 24382, "name": "Compound_24382", "mw": 287.79 }, { "smiles": "CCN(CC)CCOC1=CC(=C(C=C1)C(=O)C)O", "cid": 24383, "name": "Compound_24383", "mw": 251.33 }, { "smiles": "C(=CC(=O)[O-])C(=O)[O-].[Ca+2]", "cid": 24384, "name": "Compound_24384", "mw": 154.13 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)SCC(=O)O", "cid": 24389, "name": "Compound_24389", "mw": 237.11 }, { "smiles": "C1CCN(C1)CCOC2=CC=C(C=C2)C3=C(C4=C(N3)C=CC(=C4)F)C5=CC=CC=C5", "cid": 24390, "name": "Compound_24390", "mw": 400.5 }, { "smiles": "C1CCN(C1)CCOC2=CC=C(C=C2)C3=C(C4=CC=CC=C4N3)C5=CC=CC=C5", "cid": 24391, "name": "Compound_24391", "mw": 382.51 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)NC3=CC=C(C=C3)OC", "cid": 24392, "name": "Compound_24392", "mw": 432.56 }, { "smiles": "CCCCCC=CCC=CCCCCCCCC(=O)[O-].CCCCCC=CCC=CCCCCCCCC(=O)[O-].[Cu+2]", "cid": 24395, "name": "Compound_24395", "mw": 622.43 }, { "smiles": "C1C(=N)N=C2C=CC(=CC2=C(N1O)C3=CC=CC=C3)Cl", "cid": 24397, "name": "Compound_24397", "mw": 285.73 }, { "smiles": "CCCC[N+](C)(C)C.[I-]", "cid": 24398, "name": "Compound_24398", "mw": 243.13 }, { "smiles": "CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C", "cid": 24405, "name": "Compound_24405", "mw": 335.36 }, { "smiles": "CC(C)CCS(=O)CCC(C)C", "cid": 24407, "name": "Compound_24407", "mw": 190.35 }, { "smiles": "CCNCC(=O)NC1=C(C=CC=C1C)C", "cid": 24415, "name": "Compound_24415", "mw": 206.29 }, { "smiles": "CSC[C@@H](C(=O)O)N", "cid": 24417, "name": "Compound_24417", "mw": 135.19 }, { "smiles": "CC[N+](C)(CC)CCOCCOC(=O)C(C1=CC=CC=C1)[N+]2(CCCCC2)C.[I-].[I-]", "cid": 24418, "name": "Compound_24418", "mw": 646.39 }, { "smiles": "CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)CCCCCC)C", "cid": 24420, "name": "Compound_24420", "mw": 496.73 }, { "smiles": "CCCCCC[SeH]", "cid": 24421, "name": "Compound_24421", "mw": 165.14 }, { "smiles": "C1=CC=[N+](C(=C1)[S-])[O-].C1=CC=[N+](C(=C1)[S-])[O-].[Cd+2]", "cid": 24422, "name": "Compound_24422", "mw": 364.73 }, { "smiles": "CC(C)N(C)C1=CC=CC=C1", "cid": 24423, "name": "Compound_24423", "mw": 149.24 }, { "smiles": "CCOC(C)(C)C#C", "cid": 24426, "name": "Compound_24426", "mw": 112.17 }, { "smiles": "CC#CCl", "cid": 24427, "name": "Compound_24427", "mw": 74.51 }, { "smiles": "C1C(=O)N(C(=O)N1)CN(CCCl)CCCl", "cid": 24428, "name": "Compound_24428", "mw": 254.12 }, { "smiles": "C1=CC=C2C(=C1)N(C(=O)O2)CN(CCCl)CCCl", "cid": 24429, "name": "Compound_24429", "mw": 289.16 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CO3)C4=CC=CC=C4", "cid": 24430, "name": "Compound_24430", "mw": 299.33 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4", "cid": 24431, "name": "Compound_24431", "mw": 354.37 }, { "smiles": "COC1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC", "cid": 24432, "name": "Compound_24432", "mw": 399.45 }, { "smiles": "CCCCOC(=O)C1=CC=CC=C1N", "cid": 24433, "name": "Compound_24433", "mw": 193.25 }, { "smiles": "CCCCCCC=CC1CC(=O)OC1=O", "cid": 24442, "name": "Compound_24442", "mw": 210.27 }, { "smiles": "CC(C)(CO)C(C(=O)NCCC(=O)N)O", "cid": 24443, "name": "Compound_24443", "mw": 218.25 }, { "smiles": "CC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)Cl)Cl", "cid": 24466, "name": "Compound_24466", "mw": 269.14 }, { "smiles": "CC(COC1=CC=C(C2=CC=CC=C21)C(=O)C)O", "cid": 24467, "name": "Compound_24467", "mw": 244.29 }, { "smiles": "CCC(COC1=CC=C(C2=CC=CC=C21)C(=O)C)O", "cid": 24468, "name": "Compound_24468", "mw": 258.32 }, { "smiles": "CC(C)OCC(COC1=CC=C(C2=CC=CC=C21)C(=O)C)O", "cid": 24469, "name": "Compound_24469", "mw": 302.37 }, { "smiles": "CN(CCN=C(N)N)C1=CC=CC=C1", "cid": 24471, "name": "Compound_24471", "mw": 192.27 }, { "smiles": "C1C(O1)Cl", "cid": 24472, "name": "Compound_24472", "mw": 78.5 }, { "smiles": "CC1CCC(CC1=O)C(=C)C", "cid": 24473, "name": "Compound_24473", "mw": 152.24 }, { "smiles": "CN1C=C(C2=CC=CC=C21)CCC3=CC=[NH+]C=C3.[Cl-]", "cid": 24474, "name": "Compound_24474", "mw": 272.78 }, { "smiles": "CN1C=C(C2=CC=CC=C21)CCC3=CC=NC=C3", "cid": 24475, "name": "Compound_24475", "mw": 236.32 }, { "smiles": "CC(=O)C1=CC=C(C2=CC=CC=C21)OCCO", "cid": 24476, "name": "Compound_24476", "mw": 230.26 }, { "smiles": "CCC(=C(CC)C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC", "cid": 24483, "name": "Compound_24483", "mw": 296.41 }, { "smiles": "C1=CC(=CC=C1CC2=CC=C(C=C2)N=C(N)N)N=C(N)N", "cid": 24484, "name": "Compound_24484", "mw": 282.35 }, { "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCCCCCCCCCCC)(C(=O)OCCCCCCCCCCCCCCCCCC)O", "cid": 24493, "name": "Compound_24493", "mw": 949.58 }, { "smiles": "CN1CCCCC1CCN2C3=CC=CC=C3S(=O)C4=C2C=C(C=C4)SC", "cid": 24494, "name": "Compound_24494", "mw": 386.59 }, { "smiles": "C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]", "cid": 24495, "name": "Compound_24495", "mw": 888.4 }, { "smiles": "C(C[Se][Se]CCC(C(=O)O)N)C(C(=O)O)N", "cid": 24496, "name": "Compound_24496", "mw": 362.15 }, { "smiles": "CCN(CC)CCOC(=O)C1C(SC2N1C(=O)C2NC(=O)CC3=CC=CC=C3)(C)C", "cid": 24498, "name": "Compound_24498", "mw": 433.57 }, { "smiles": "CCCOC(=O)C=CC1=CC=CC=C1", "cid": 24508, "name": "Compound_24508", "mw": 190.24 }, { "smiles": "CC(COC)OC", "cid": 24509, "name": "Compound_24509", "mw": 104.15 }, { "smiles": "C1CCC(CC1)OC(=O)C2=CC=CC=C2N", "cid": 24510, "name": "Compound_24510", "mw": 219.28 }, { "smiles": "CCN1CN(CN(C1)CC)CC", "cid": 24512, "name": "Compound_24512", "mw": 171.29 }, { "smiles": "CCCCCCCCCC(OC)OC", "cid": 24513, "name": "Compound_24513", "mw": 202.34 }, { "smiles": "CCCCCCCC(CCC(=O)O)O", "cid": 24514, "name": "Compound_24514", "mw": 202.29 }, { "smiles": "CC(C)COC(=O)C1=CC=CC=C1N", "cid": 24515, "name": "Compound_24515", "mw": 193.25 }, { "smiles": "CCCCCCC(=O)OCC(C)C", "cid": 24516, "name": "Compound_24516", "mw": 186.29 }, { "smiles": "CCCCCCCC(CCCC(=O)O)O", "cid": 24520, "name": "Compound_24520", "mw": 216.32 }, { "smiles": "CC(C)OC(=O)C=CC1=CC=CC=C1", "cid": 24521, "name": "Compound_24521", "mw": 190.24 }, { "smiles": "CCOC(=O)C1=CC(=CC=C1)O", "cid": 24522, "name": "Compound_24522", "mw": 166.18 }, { "smiles": "CC=C(C)C(=O)OCC=C(C)CCC=C(C)C", "cid": 24578, "name": "Compound_24578", "mw": 236.35 }, { "smiles": "CCCCCCCCCC1=C(C(=CC(=C1)C)CC2=CC(=CC(=C2O)CCCCCCCCC)C)O", "cid": 24582, "name": "Compound_24582", "mw": 480.78 }, { "smiles": "CCCCCCC(C)C=O", "cid": 24583, "name": "Compound_24583", "mw": 142.24 }, { "smiles": "CC1CCC(C(C1)O)C(=C)C", "cid": 24585, "name": "Compound_24585", "mw": 154.25 }, { "smiles": "CCC(Cl)(Cl)Cl", "cid": 24622, "name": "Compound_24622", "mw": 147.43 }, { "smiles": "C(C(C=O)(Cl)Cl)Cl", "cid": 24623, "name": "Compound_24623", "mw": 161.42 }, { "smiles": "CCOCCC(OCC)OCC", "cid": 24624, "name": "Compound_24624", "mw": 176.26 }, { "smiles": "CCCC(C)COC(=O)C", "cid": 24625, "name": "Compound_24625", "mw": 144.21 }, { "smiles": "CC(=O)OC(C)(C#N)C#N", "cid": 24626, "name": "Compound_24626", "mw": 138.13 }, { "smiles": "C=CC(=O)OCCOCCC#N", "cid": 24627, "name": "Compound_24627", "mw": 169.18 }, { "smiles": "CCC(CC)COCCOC(=O)CCCCC(=O)OCCOCC(CC)CC", "cid": 24628, "name": "Compound_24628", "mw": 402.57 }, { "smiles": "CC(C)OC(=O)CCCCCCN", "cid": 24629, "name": "Compound_24629", "mw": 187.28 }, { "smiles": "CC1CN=C(N1)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NCC(N5)C)N", "cid": 24650, "name": "Compound_24650", "mw": 495.59 }, { "smiles": "CCCCSC1=C(C=C(C=C1)C(C2=CC=CC=C2)OCCN(C)C)C", "cid": 24651, "name": "Compound_24651", "mw": 357.56 }, { "smiles": "CCCCSC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)SCCN(C)C", "cid": 24652, "name": "Compound_24652", "mw": 373.63 }, { "smiles": "CCC(F)(Cl)Cl", "cid": 24653, "name": "Compound_24653", "mw": 130.98 }, { "smiles": "CCCBr.CBr.C([N+](=O)[O-])(Cl)(Cl)Cl", "cid": 24658, "name": "Compound_24658", "mw": 382.31 }, { "smiles": "C(=O)(N)[O-].C(=O)(O)[O-].[NH4+].[NH4+]", "cid": 24660, "name": "Compound_24660", "mw": 157.13 }, { "smiles": "CN(C)C(=S)[S-].C1=CC=C2C(=C1)N=C(S2)[S-].[Na+].[Na+]", "cid": 24662, "name": "Compound_24662", "mw": 332.45 }, { "smiles": "C[C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)OC)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O", "cid": 24663, "name": "Compound_24663", "mw": 712.83 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)C.CC(=O)OC1=CC=CC=C1C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C", "cid": 24666, "name": "Compound_24666", "mw": 553.57 }, { "smiles": "CC(C)(C)C1=C(C=CC(=C1)O)OC.CC(C)(C)C1=C(C=CC(=C1)OC)O", "cid": 24667, "name": "Compound_24667", "mw": 360.49 }, { "smiles": "C1=CC(=CC=C1N=NC2=C3C=C(C=CC3=C(C=C2)N)S(=O)(=O)[O-])N=NC4=C(C=C5C=CC(=CC5=C4O)N=NC6=C(C=C7C=CC(=CC7=C6O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]", "cid": 24668, "name": "Compound_24668", "mw": 908.8 }, { "smiles": "C1=CC(=CC=C1N=NC2=C3C=C(C=CC3=C(C=C2)N)S(=O)(=O)O)N=NC4=C(C=C5C=CC(=CC5=C4O)N=NC6=C(C=C7C=CC(=CC7=C6O)N)S(=O)(=O)O)S(=O)(=O)O", "cid": 24669, "name": "Compound_24669", "mw": 842.85 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2.C1=CC=C(C=C1)OC2=CC=CC=C2", "cid": 24670, "name": "Compound_24670", "mw": 324.42 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(C2=O)C3=NC4=C(C=C(C=C4C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", "cid": 24671, "name": "Compound_24671", "mw": 477.38 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(C2=O)C3=NC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)O", "cid": 24672, "name": "Compound_24672", "mw": 433.42 }, { "smiles": "CC1=C(C=C(C=C1)N=NC2=C(C=C(C(=C2)C)N)N)N=NC3=C(C=C(C(=C3)C)N)N", "cid": 24674, "name": "Compound_24674", "mw": 388.48 }, { "smiles": "CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].[NH4+].[N+](=O)([O-])[O-]", "cid": 24675, "name": "Compound_24675", "mw": 307.18 }, { "smiles": "CCCN(CCC)C(=O)SCC.CC(C)CCCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", "cid": 24677, "name": "Compound_24677", "mw": 522.58 }, { "smiles": "CC(C)CCCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", "cid": 24678, "name": "Compound_24678", "mw": 333.25 }, { "smiles": "CC1=CCCC(C1C=CC(=O)C)(C)C", "cid": 24680, "name": "Compound_24680", "mw": 192.3 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)OCC(=O)O.C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O", "cid": 24683, "name": "Compound_24683", "mw": 476.52 }, { "smiles": "CC(C)OC(=O)NC1=CC=CC=C1.C1CC2C(C(C1O2)C(=O)O)C(=O)O", "cid": 24684, "name": "Compound_24684", "mw": 365.38 }, { "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "cid": 24685, "name": "Compound_24685", "mw": 179.22 }, { "smiles": "CC(C#C)OC(=O)NC1=CC(=CC=C1)Cl.CN(C)C(=O)NC1CCCCCCC1", "cid": 24686, "name": "Compound_24686", "mw": 421.97 }, { "smiles": "CCC(C)CON=O.CC(C)CCON=O", "cid": 24687, "name": "Compound_24687", "mw": 234.3 }, { "smiles": "CCC(C)CON=O", "cid": 24688, "name": "Compound_24688", "mw": 117.15 }, { "smiles": "C1=CC2=C(C(=C(C=C2)Cl)O)N=C1.C1=CC2=C(C=CC(=C2N=C1)O)Cl.C1=CC2=C(C(=C(C=C2Cl)Cl)O)N=C1", "cid": 24690, "name": "Compound_24690", "mw": 573.26 }, { "smiles": "C1=CC2=C(C(=C(C=C2)Cl)O)N=C1", "cid": 24691, "name": "Compound_24691", "mw": 179.61 }, { "smiles": "CCSCCOP(=S)(OC)OC.CCSCCSP(=O)(OC)OC", "cid": 24692, "name": "Compound_24692", "mw": 460.58 }, { "smiles": "CC1=CC=C(C=C1)O.CC1=CC(=CC=C1)O.CC1=CC=CC=C1O", "cid": 24693, "name": "Compound_24693", "mw": 324.42 }, { "smiles": "CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]", "cid": 24694, "name": "Compound_24694", "mw": 634.39 }, { "smiles": "CCO.CC[Hg+].C1=CC=C(C(=C1)C(=O)[O-])[S-].[Na+]", "cid": 24695, "name": "Compound_24695", "mw": 450.89 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O.CCCCCCCCCCCCCCCC(=O)OCC(CO)O", "cid": 24698, "name": "Compound_24698", "mw": 689.07 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O", "cid": 24699, "name": "Compound_24699", "mw": 358.56 }, { "smiles": "CNCC(C(C(C(CO)O)O)O)O.CN1C2=C(C(=O)N(C1=O)C)NC=N2", "cid": 24702, "name": "Compound_24702", "mw": 375.38 }, { "smiles": "CC1=C2C=CC(=CC2=[NH+]C3=C1C=CC(=C3)N)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.[Cl-]", "cid": 24703, "name": "Compound_24703", "mw": 468.99 }, { "smiles": "CC1=C2C=CC(=CC2=NC3=C1C=CC(=C3)N)N", "cid": 24704, "name": "Compound_24704", "mw": 223.28 }, { "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C", "cid": 24705, "name": "Compound_24705", "mw": 236.54 }, { "smiles": "CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O", "cid": 24706, "name": "Compound_24706", "mw": 608.86 }, { "smiles": "C[C@]12CCC3C(C1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O", "cid": 24707, "name": "Compound_24707", "mw": 296.41 }, { "smiles": "C[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC3CCC2C3)O.[Br-]", "cid": 24708, "name": "Compound_24708", "mw": 410.35 }, { "smiles": "COC1=CC=CC(=C1O)CC(CS(=O)(=O)[O-])OC2=C(C=C(C=C2)CCCS(=O)(=O)[O-])OC.[Ca+2]", "cid": 24711, "name": "Compound_24711", "mw": 528.61 }, { "smiles": "COC1=CC=CC(=C1O)CC(CS(=O)(=O)O)OC2=C(C=C(C=C2)CCCS(=O)(=O)O)OC", "cid": 24712, "name": "Compound_24712", "mw": 490.55 }, { "smiles": "CCCC(C)C1=CC(=CC(=C1)C)O", "cid": 24713, "name": "Compound_24713", "mw": 178.27 }, { "smiles": "CCCCCC1CC(NC1)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl", "cid": 24714, "name": "Compound_24714", "mw": 475.48 }, { "smiles": "CCCCCC1CC(NC1)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl", "cid": 24715, "name": "Compound_24715", "mw": 439.02 }, { "smiles": "CCCCCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl.CCCCOC(=O)COC1=C(C=C(C=C1)Cl)C", "cid": 24716, "name": "Compound_24716", "mw": 582.35 }, { "smiles": "CC=CC(=O)OC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)CCC(C)C)[N+](=O)[O-]", "cid": 24718, "name": "Compound_24718", "mw": 364.4 }, { "smiles": "CC1=CC(=NO1)CS(=O)(=O)C2=CC=C(C=C2)N.COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N", "cid": 24719, "name": "Compound_24719", "mw": 542.62 }, { "smiles": "CC1=CC(=NO1)CS(=O)(=O)C2=CC=C(C=C2)N", "cid": 24720, "name": "Compound_24720", "mw": 252.3 }, { "smiles": "CCCC(C)C1=CC(=CC=C1)OC(=O)NC.CCC(CC)C1=CC(=CC=C1)OC(=O)NC", "cid": 24721, "name": "Compound_24721", "mw": 442.6 }, { "smiles": "CCOP(=O)(OCC)SCCSCC.CCOP(=S)(OCC)OCCSCC", "cid": 24722, "name": "Compound_24722", "mw": 516.69 }, { "smiles": "CCOP(=O)(OCC)SCCSCC", "cid": 24723, "name": "Compound_24723", "mw": 258.34 }, { "smiles": "C(C=CCl)Cl.C(C=CCl)Cl", "cid": 24725, "name": "Compound_24725", "mw": 221.94 }, { "smiles": "C(/C=C/Cl)Cl", "cid": 24726, "name": "Compound_24726", "mw": 110.97 }, { "smiles": "CCNC1=NC(=NC(=N1)SC)NC(C)(C)C.CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C", "cid": 24727, "name": "Compound_24727", "mw": 471.08 }, { "smiles": "C[As]=S.C1=CC=C(C=C1)C(=O)NNC2=CC=C(C=C2)N=O", "cid": 24728, "name": "Compound_24728", "mw": 363.27 }, { "smiles": "CC(CN(CC(C)O)CC(C)O)O.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O.C1=C(C(=C(C(=C1Cl)Cl)N)Cl)C(=O)O", "cid": 24729, "name": "Compound_24729", "mw": 652.78 }, { "smiles": "CC(CN(CC(C)O)CC(C)O)O", "cid": 24730, "name": "Compound_24730", "mw": 191.27 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)N)Cl)C(=O)O", "cid": 24731, "name": "Compound_24731", "mw": 240.47 }, { "smiles": "CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C.CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C", "cid": 24732, "name": "Compound_24732", "mw": 723.0 }, { "smiles": "CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C", "cid": 24733, "name": "Compound_24733", "mw": 390.52 }, { "smiles": "COC1=C(C=CC(=C1C(=O)O)Cl)Cl.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O", "cid": 24735, "name": "Compound_24735", "mw": 442.08 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC=N2.COC(CNC(=O)NC(=O)CCC(=O)O)C[Hg].O", "cid": 24736, "name": "Compound_24736", "mw": 630.0 }, { "smiles": "CCN(CC)C(=O)SCC.CC(C)NC1=NC(=NC(=N1)NC2CC2)Cl", "cid": 24737, "name": "Compound_24737", "mw": 388.97 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)NC2CC2)Cl", "cid": 24738, "name": "Compound_24738", "mw": 227.7 }, { "smiles": "CCNC1=NC(=NC(=N1)SC)NC(C)C.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O", "cid": 24739, "name": "Compound_24739", "mw": 448.38 }, { "smiles": "CCNC1=NC(=NC(=N1)Cl)NC(C)C.CC(C)NC1=NC(=NC(=N1)SC)NC(C)C", "cid": 24740, "name": "Compound_24740", "mw": 457.05 }, { "smiles": "CCCN(CCC)C(=O)SCC.CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl", "cid": 24741, "name": "Compound_24741", "mw": 459.1 }, { "smiles": "CCOC(=O)NC1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2.CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC", "cid": 24742, "name": "Compound_24742", "mw": 600.63 }, { "smiles": "CCOC(=O)NC1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2", "cid": 24743, "name": "Compound_24743", "mw": 300.31 }, { "smiles": "CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC", "cid": 24744, "name": "Compound_24744", "mw": 300.31 }, { "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC.C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl", "cid": 24745, "name": "Compound_24745", "mw": 533.2 }, { "smiles": "C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)[O-])N)C(=O)[O-].[Mg+2].[K+].[K+]", "cid": 24746, "name": "Compound_24746", "mw": 497.78 }, { "smiles": "COC(=O)C1=NC2=CC(=C3C=CC=NC3=C2O1)Cl", "cid": 24747, "name": "Compound_24747", "mw": 262.65 }, { "smiles": "CC(=O)O.C(C(C(C(C(C=O)O)O)O)O)O", "cid": 24748, "name": "Compound_24748", "mw": 240.21 }, { "smiles": "C(C(C(C(C(C=O)O)O)O)O)O", "cid": 24749, "name": "Compound_24749", "mw": 180.16 }, { "smiles": "CCCCCCCCCCCCOCCO", "cid": 24750, "name": "Compound_24750", "mw": 230.39 }, { "smiles": "CC1CO1.C1CO1", "cid": 24751, "name": "Compound_24751", "mw": 102.13 }, { "smiles": "CCCCOCC(C)OCC(C)O", "cid": 24752, "name": "Compound_24752", "mw": 190.28 }, { "smiles": "[CH-]=CC=[CH+]", "cid": 24753, "name": "Compound_24753", "mw": 52.08 }, { "smiles": "[CH]C1=C(C(=CC=C1)O[CH])O", "cid": 24754, "name": "Compound_24754", "mw": 134.13 }, { "smiles": "[CH]C([CH])C1=CC=CC=C1", "cid": 24755, "name": "Compound_24755", "mw": 116.16 }, { "smiles": "C=CC=C.C=CC#N.C=CC1=CC=CC=C1", "cid": 24756, "name": "Compound_24756", "mw": 211.31 }, { "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H]([C@H](C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@H]3[C@@H](C([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)NC(=O)C)O)O)O)CO)O", "cid": 24759, "name": "Compound_24759", "mw": 776.65 }, { "smiles": "CCCCCCCCCCCCOCCOS(=O)(=O)O", "cid": 24761, "name": "Compound_24761", "mw": 310.46 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCO", "cid": 24762, "name": "Compound_24762", "mw": 328.54 }, { "smiles": 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"COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)[NH2+]CC[NH2+]CCCl.[Cl-].[Cl-]", "cid": 24896, "name": "Compound_24896", "mw": 437.2 }, { "smiles": "COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCNCCCl", "cid": 24897, "name": "Compound_24897", "mw": 364.28 }, { "smiles": "COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)[NH2+]CC[NH+](CCCl)CCCl.[Cl-].[Cl-]", "cid": 24898, "name": "Compound_24898", "mw": 499.7 }, { "smiles": "COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCN(CCCl)CCCl", "cid": 24899, "name": "Compound_24899", "mw": 426.78 }, { "smiles": "CC(C[N+](C)(C)C)C1=CC=C(C=C1)C(C)C[N+](C)(C)C.[Br-].[Br-]", "cid": 24900, "name": "Compound_24900", "mw": 438.29 }, { "smiles": "CC(C[N+](C)(C)CC1=CC=CC=C1)C2=CC=C(C=C2)C(C)C[N+](C)(C)CC3=CC=CC=C3.[Cl-].[Cl-]", "cid": 24902, "name": "Compound_24902", "mw": 501.59 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31.CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O", "cid": 24904, "name": "Compound_24904", "mw": 949.21 }, { "smiles": "C1=CC2=C(C=CN2)C=C1Br", "cid": 24905, "name": "Compound_24905", "mw": 196.05 }, { "smiles": "CSC1=CC=CC2=C1C=CC=C2SC", "cid": 24906, "name": "Compound_24906", "mw": 220.36 }, { "smiles": "CC[NH+](CC)CCO[N+]1=C(NC2=CC=CC=C21)C3=CC=CC=C3.[Cl-].[Cl-]", "cid": 24907, "name": "Compound_24907", "mw": 382.34 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)C=CN2CC=CC2", "cid": 24909, "name": "Compound_24909", "mw": 289.33 }, { "smiles": "CC1CC(=O)C(C(=O)N1CC(=O)O)I.C(CO)NCCO", "cid": 24910, "name": "Compound_24910", "mw": 416.21 }, { "smiles": "CC1CC(=O)C(C(=O)N1CC(=O)O)I", "cid": 24911, "name": "Compound_24911", "mw": 311.07 }, { "smiles": "C#CC(C1=CC=CC=C1)(C2=CC=CC=C2)OC(=O)NC3CCCCC3", "cid": 24912, "name": "Compound_24912", "mw": 333.43 }, { "smiles": "COP(=O)(C1=CC=CC=C1)O", "cid": 24913, "name": "Compound_24913", "mw": 172.12 }, { "smiles": "CCCC(=O)OC(C)(C)CC1=CC=CC=C1", "cid": 24915, "name": "Compound_24915", "mw": 220.31 }, { "smiles": "CCCCCCC(CCCC)COC(=O)C(=C)C", "cid": 24916, "name": "Compound_24916", "mw": 254.41 }, { "smiles": "CCCCCOC(=O)C=CC(=O)OCCCCC", "cid": 24921, "name": "Compound_24921", "mw": 256.34 }, { "smiles": "C(COCCOC(=O)C=CC(=O)O)O", "cid": 24922, "name": "Compound_24922", "mw": 204.18 }, { "smiles": "C(CO)COC(=O)C=CC(=O)O", "cid": 24923, "name": "Compound_24923", "mw": 174.15 }, { "smiles": "CC(=O)OCC1=C([N+](=O)C2=CC=CC=C2N1[O-])COC(=O)C", "cid": 24944, "name": "Compound_24944", "mw": 306.27 }, { "smiles": "CCCCCCCCCC(C)CCCCC", "cid": 24945, "name": "Compound_24945", "mw": 226.45 }, { "smiles": "CCCCNC1CCCCC1", "cid": 24946, "name": "Compound_24946", "mw": 155.28 }, { "smiles": "CCCCCCCC[N+](C)(C)C.[Cl-]", "cid": 24949, "name": "Compound_24949", "mw": 207.79 }, { "smiles": "CCCCCCCCCC[N+](C)(C)C.[Cl-]", "cid": 24951, "name": "Compound_24951", "mw": 235.84 }, { "smiles": "CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC.[Cl-]", "cid": 24952, "name": "Compound_24952", "mw": 474.3 }, { "smiles": "CCN1C2=CC=CC=C2N=C1[N+](=O)[O-]", "cid": 24954, "name": "Compound_24954", "mw": 191.19 }, { "smiles": "C1=CN=C(N1)C=O", "cid": 24955, "name": "Compound_24955", "mw": 96.09 }, { "smiles": "CCCOC(=O)CF", "cid": 24957, "name": "Compound_24957", "mw": 120.12 }, { "smiles": "CNC1=C(C=C(C=C1)N=NC2=CC=CC=C2)OC", "cid": 24961, "name": "Compound_24961", "mw": 241.29 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)N=O", "cid": 24971, "name": "Compound_24971", "mw": 183.21 }, { "smiles": "CC1=C(C=CC(=C1)S(=O)(=O)[O-])N2C(=C(C(=N2)C)N=NC3=C(C=CC(=C3)S(=O)(=O)[O-])C(=O)[O-])[O-].[OH-].[Na+].[Na+].[Cr+3]", "cid": 24972, "name": "Compound_24972", "mw": 607.43 }, { "smiles": "CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)C(=C(N2)C)N=NC3=C(C=CC(=C3)S(=O)(=O)O)C(=O)O", "cid": 24973, "name": "Compound_24973", "mw": 496.48 }, { "smiles": "COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2O)OCO5)OC", "cid": 24974, "name": "Compound_24974", "mw": 353.37 }, { "smiles": "CCOC(=O)CCCCCC#N", "cid": 24976, "name": "Compound_24976", "mw": 169.22 }, { "smiles": "C1CCC(C1)OC2CCCC2", "cid": 24977, "name": "Compound_24977", "mw": 154.25 }, { "smiles": "CCNC(C)C1=CC=CC=C1", "cid": 24979, "name": "Compound_24979", "mw": 149.24 }, { "smiles": "CCCCC(CC)C=CC(=O)C", "cid": 24980, "name": "Compound_24980", "mw": 168.28 }, { "smiles": "CCCC(C)COCCO", "cid": 24981, "name": "Compound_24981", "mw": 146.23 }, { "smiles": "CC(C)CC(C)CC(CC(C)C)OCCO", "cid": 24982, "name": "Compound_24982", "mw": 230.39 }, { "smiles": "CC1COCC(O1)C", "cid": 24984, "name": "Compound_24984", "mw": 116.16 }, { "smiles": "CC[Si](C=C)(Cl)Cl", "cid": 24985, "name": "Compound_24985", "mw": 155.1 }, { "smiles": "CCOC(=O)C1CC2CC1C=C2", "cid": 24986, "name": "Compound_24986", "mw": 166.22 }, { "smiles": "CCCCOC(=O)C1C(O1)C", "cid": 24987, "name": "Compound_24987", "mw": 158.2 }, { "smiles": "CCNC(=O)CC(=O)C", "cid": 24988, "name": "Compound_24988", "mw": 129.16 }, { "smiles": "CCCCC(CC)OCCO", "cid": 24989, "name": "Compound_24989", "mw": 160.26 }, { "smiles": "CCOC(=O)C1CCCCC1C(=O)OCC", "cid": 24990, "name": "Compound_24990", "mw": 228.29 }, { "smiles": "CC=CC(C#C)O", "cid": 24991, "name": "Compound_24991", "mw": 96.13 }, { "smiles": "C(CCl)O[SiH](OCCCl)OCCCl", "cid": 24993, "name": "Compound_24993", "mw": 267.61 }, { "smiles": "CC(CC(OC)OC)OC", "cid": 24994, "name": "Compound_24994", "mw": 148.2 }, { "smiles": "C([C@@H](C(=O)O)N)C(Cl)Cl", "cid": 24995, "name": "Compound_24995", "mw": 172.01 }, { "smiles": "CN(C)CCOC1C2=CC=CC=C2CCC3=CC=CC=C13", "cid": 24997, "name": "Compound_24997", "mw": 281.4 }, { "smiles": "CC(=O)OC(CCl)Cl", "cid": 24998, "name": "Compound_24998", "mw": 157.0 }, { "smiles": "CCOC(=O)CCCCCCl", "cid": 24999, "name": "Compound_24999", "mw": 178.66 }, { "smiles": "CC(C)CC(C)CCCC(C)COC=C", "cid": 25002, "name": "Compound_25002", "mw": 212.38 }, { "smiles": "CC(CCl)(C=O)Cl", "cid": 25003, "name": "Compound_25003", "mw": 141.0 }, { "smiles": "CC(C)CC(CC(C)C)CC(CC(C)C)O", "cid": 25004, "name": "Compound_25004", "mw": 228.42 }, { "smiles": "COCCOC(=O)N(CO)CO", "cid": 25005, "name": "Compound_25005", "mw": 179.17 }, { "smiles": "CCC(C)C(C)CO", "cid": 25006, "name": "Compound_25006", "mw": 116.2 }, { "smiles": "CCOCCOCCOC=C", "cid": 25008, "name": "Compound_25008", "mw": 160.21 }, { "smiles": "CCCC(C)COCCOCCO", "cid": 25009, "name": "Compound_25009", "mw": 190.28 }, { "smiles": "CCCCC(CC)COCC(CC)CCCC", "cid": 25010, "name": "Compound_25010", "mw": 242.45 }, { "smiles": "CC(CCOC)OC", "cid": 25011, "name": "Compound_25011", "mw": 118.18 }, { "smiles": "C[C@H]1[C@@H]2CCC3C4CC[C@@H](C4(CCC3C2(CCC1=O)C)C)O", "cid": 25012, "name": "Compound_25012", "mw": 304.47 }, { "smiles": "CC(CC1=C(C=C(C=C1)Cl)Cl)OC(=O)N", "cid": 25013, "name": "Compound_25013", "mw": 248.11 }, { "smiles": "CCN1C(=O)CN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)Cl", "cid": 25014, "name": "Compound_25014", "mw": 326.83 }, { "smiles": "C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O", "cid": 25015, "name": "Compound_25015", "mw": 270.37 }, { "smiles": "C1=CC=C(C=C1)N(C2=CC=CC=C2)C(=N)N=C(N)N", "cid": 25017, "name": "Compound_25017", "mw": 253.31 }, { "smiles": "C1=CC=C(C=C1)CN(C2=CC=CC=C2)C(=N)N=C(N)N", "cid": 25019, "name": "Compound_25019", "mw": 267.34 }, { "smiles": "C1CN1Cl", "cid": 25020, "name": "Compound_25020", "mw": 77.51 }, { "smiles": "COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N", "cid": 25021, "name": "Compound_25021", "mw": 253.26 }, { "smiles": "C1C[NH+](CC2=CC=CC=C21)CC3=CC=CC=C3.[Cl-]", "cid": 25022, "name": "Compound_25022", "mw": 259.78 }, { "smiles": "C1CN(CC2=CC=CC=C21)CC3=CC=CC=C3", "cid": 25023, "name": "Compound_25023", "mw": 223.32 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC(=C(C=C3)C4=C(C=C(C=C4)N=NC5=C(C=CC6=CC=CC=C65)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]", "cid": 25026, "name": "Compound_25026", "mw": 698.65 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC(=C(C=C3)C4=C(C=C(C=C4)N=NC5=C(C=CC6=CC=CC=C65)O)S(=O)(=O)O)S(=O)(=O)O)O", "cid": 25027, "name": "Compound_25027", "mw": 654.68 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)O)N4C)N", "cid": 25028, "name": "Compound_25028", "mw": 334.33 }, { "smiles": "C1CC2CC1CC2CNCC3CC4CCC3C4", "cid": 25029, "name": "Compound_25029", "mw": 233.4 }, { "smiles": "B1(OCCO1)CC", "cid": 25030, "name": "Compound_25030", "mw": 99.93 }, { "smiles": "CCC(=O)OC1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)F)C", "cid": 25031, "name": "Compound_25031", "mw": 362.49 }, { "smiles": "C1C(=CC2=CC=CC=C2O1)C(=O)N", "cid": 25032, "name": "Compound_25032", "mw": 175.19 }, { "smiles": "CC(=O)NC1=NC(=NN1C)C2=CC=C(O2)[N+](=O)[O-]", "cid": 25033, "name": "Compound_25033", "mw": 251.2 }, { "smiles": "CC(=O)NC1=NN=C(N1C)C2=CC=C(O2)[N+](=O)[O-]", "cid": 25034, "name": "Compound_25034", "mw": 251.2 }, { "smiles": "C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)S(=O)(=O)O", "cid": 25036, "name": "Compound_25036", "mw": 292.32 }, { "smiles": "CC1=C(C2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4OC)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", "cid": 25037, "name": "Compound_25037", "mw": 662.64 }, { "smiles": "CC1=C(C2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4OC)S(=O)(=O)O)S(=O)(=O)O", "cid": 25038, "name": "Compound_25038", "mw": 618.67 }, { "smiles": "C(CCOC(=O)CS)COC(=O)CS", "cid": 25040, "name": "Compound_25040", "mw": 238.33 }, { "smiles": "CCC1(COC1)CC", "cid": 25042, "name": "Compound_25042", "mw": 114.19 }, { "smiles": "C1=C(C2=NON=C2C(=C1)Cl)[N+](=O)[O-]", "cid": 25043, "name": "Compound_25043", "mw": 199.55 }, { "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)Cl)Cl)Cl", "cid": 25044, "name": "Compound_25044", "mw": 260.51 }, { "smiles": "CCCCCCCCCCC(C)O", "cid": 25045, "name": "Compound_25045", "mw": 186.34 }, { "smiles": "CCCCCCCC(CCCC)O", "cid": 25046, "name": "Compound_25046", "mw": 186.34 }, { "smiles": "CCOC(=O)C(CC(C)C)C(=O)OCC", "cid": 25047, "name": "Compound_25047", "mw": 216.28 }, { "smiles": "[CH-]=O.[CH-]=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co+2]", "cid": 25049, "name": "Compound_25049", "mw": 343.96 }, { "smiles": "C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N.Cl", "cid": 25050, "name": "Compound_25050", "mw": 261.67 }, { "smiles": "C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N", "cid": 25051, "name": "Compound_25051", "mw": 225.2 }, { "smiles": "CCCCC(CC)COCCC#N", "cid": 25053, "name": "Compound_25053", "mw": 183.29 }, { "smiles": "CC(CO)OCC(C)OCC(C)OC", "cid": 25054, "name": "Compound_25054", "mw": 206.28 }, { "smiles": "CCCOC(C)CO", "cid": 25055, "name": "Compound_25055", "mw": 118.18 }, { "smiles": "C1CN(C2=CC=CC=C21)CCC3=CC=NC=C3", "cid": 25056, "name": "Compound_25056", "mw": 224.31 }, { "smiles": "C1CCN(CC1)SSN2CCCCC2", "cid": 25057, "name": "Compound_25057", "mw": 232.42 }, { "smiles": "CN(C)CSC1=NC2=CC=CC=C2S1", "cid": 25058, "name": "Compound_25058", "mw": 224.35 }, { "smiles": "C(#N)C(C(=O)N)(Br)Br", "cid": 25059, "name": "Compound_25059", "mw": 241.87 }, { "smiles": "CCC1=CC=C(C=C1)C(C)C2=CC=C(C=C2)CC", "cid": 25060, "name": "Compound_25060", "mw": 238.37 }, { "smiles": "CC(=O)CCCCBr", "cid": 25061, "name": "Compound_25061", "mw": 179.06 }, { "smiles": "CNC(=O)N1C(=NC(=N1)C2=CC=C(O2)[N+](=O)[O-])N", "cid": 25062, "name": "Compound_25062", "mw": 252.19 }, { "smiles": "CC1COC(O1)C(CCl)Cl", "cid": 25065, "name": "Compound_25065", "mw": 185.05 }, { "smiles": "CC(C)(CO)C(C#N)O", "cid": 25066, "name": "Compound_25066", "mw": 129.16 }, { "smiles": "COCCOC(=O)C=CC(=O)OCCOC", "cid": 25067, "name": "Compound_25067", "mw": 232.23 }, { "smiles": "CCCCCCCCCCCC(=O)OC(C)C", "cid": 25068, "name": "Compound_25068", "mw": 242.4 }, { "smiles": "CC1=CC(=CC(=C1N(C)C=O)C)OC(=O)NC", "cid": 25069, "name": "Compound_25069", "mw": 236.27 }, { "smiles": "CC1=CC(=CC(=C1NC=O)C)OC(=O)NC", "cid": 25070, "name": "Compound_25070", "mw": 222.24 }, { "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)NC", "cid": 25071, "name": "Compound_25071", "mw": 194.23 }, { "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)N", "cid": 25072, "name": "Compound_25072", "mw": 180.21 }, { "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)N(C)C=O", "cid": 25073, "name": "Compound_25073", "mw": 222.24 }, { "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)NC=O", "cid": 25074, "name": "Compound_25074", "mw": 208.22 }, { "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O", "cid": 25075, "name": "Compound_25075", "mw": 580.54 }, { "smiles": "C([C@@H](C(=O)O)N)[SeH]", "cid": 25076, "name": "Compound_25076", "mw": 168.05 }, { "smiles": "C[N+](C)(C)CCCCOC1=CC=C(C=C1)OCCCC[N+](C)(C)C.[I-].[I-]", "cid": 25079, "name": "Compound_25079", "mw": 592.34 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])NCC(=O)O", "cid": 25089, "name": "Compound_25089", "mw": 196.16 }, { "smiles": "CC1=CC2=C(C=C1)OC(=O)C(=C2)C(=O)O", "cid": 25090, "name": "Compound_25090", "mw": 204.18 }, { "smiles": "CN1C(=O)CN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)C(F)(F)F", "cid": 25091, "name": "Compound_25091", "mw": 346.35 }, { "smiles": "C1CCC(C1)N=C(N)N=C(N)N", "cid": 25093, "name": "Compound_25093", "mw": 169.23 }, { "smiles": "C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O", "cid": 25096, "name": "Compound_25096", "mw": 763.29 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.C1CC(=O)NC1CC(=O)O", "cid": 25097, "name": "Compound_25097", "mw": 379.46 }, { "smiles": "C1CC(=O)NC1CC(=O)O", "cid": 25098, "name": "Compound_25098", "mw": 143.14 }, { "smiles": "CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(CCCCCC)O)OC(=O)CCCCCCCCCCC(CCCCCC)O)O", "cid": 25100, "name": "Compound_25100", "mw": 939.5 }, { "smiles": "CCCCNCC(C1=CC(=C(C=C1)O)O)O", "cid": 25101, "name": "Compound_25101", "mw": 225.29 }, { "smiles": "CCCCCC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O", "cid": 25102, "name": "Compound_25102", "mw": 370.36 }, { "smiles": "CC(=O)[O-].CC(C)(C)[NH2+]CC(C1=CC(=C(C=C1)O)O)O", "cid": 25103, "name": "Compound_25103", "mw": 285.34 }, { "smiles": "CC(C)(C)NCC(C1=CC(=C(C=C1)O)O)O", "cid": 25104, "name": "Compound_25104", "mw": 225.29 }, { "smiles": "CN(C)CCCN1C(=O)CN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)Cl", "cid": 25105, "name": "Compound_25105", "mw": 383.92 }, { "smiles": "COCCOC(=O)CC#N", "cid": 25106, "name": "Compound_25106", "mw": 143.14 }, { "smiles": "CCN1C2=CC=CC(=C2SC1=CC=CC=CC3=[N+](C4=CC=CC(=C4S3)C)CC)C.[I-]", "cid": 25107, "name": "Compound_25107", "mw": 546.54 }, { "smiles": "CCCCCCCCCCOC1=CC=CC=C1C(=O)NCCN2CCCC2", "cid": 25109, "name": "Compound_25109", "mw": 374.57 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C=CC(=O)NC2=CC=CC=C2", "cid": 25110, "name": "Compound_25110", "mw": 313.35 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OCC", "cid": 25111, "name": "Compound_25111", "mw": 384.48 }, { "smiles": "CCCCCCNC(=O)CCC", "cid": 25112, "name": "Compound_25112", "mw": 171.28 }, { "smiles": "CCCCCCNC(=O)CCCCC", "cid": 25113, "name": "Compound_25113", "mw": 199.34 }, { "smiles": "COC1=C(C=C2C(=C1)CC[NH+]=C2CC3=CC=CC=C3F)OC.[Br-]", "cid": 25114, "name": "Compound_25114", "mw": 380.26 }, { "smiles": "COC1=C(C=C2C(=C1)CCN=C2CC3=CC=CC=C3F)OC", "cid": 25115, "name": "Compound_25115", "mw": 299.35 }, { "smiles": "C1=CC=C(C=C1)C#CC2=CC=CC=C2Cl", "cid": 25116, "name": "Compound_25116", "mw": 212.68 }, { "smiles": "CCC(CC)C(=O)NC(=CC1=CC=C(C=C1)OC)C(=O)O", "cid": 25117, "name": "Compound_25117", "mw": 291.35 }, { "smiles": "CN(C)CCC1=CSC2=CC=CC=C21", "cid": 25118, "name": "Compound_25118", "mw": 205.33 }, { "smiles": "CC1=CC2=C(C=C1C)C(=O)C(CC2)C[NH+]3CCCCC3.[Cl-]", "cid": 25119, "name": "Compound_25119", "mw": 307.87 }, { "smiles": "CC1=CC2=C(C=C1C)C(=O)C(CC2)CN3CCCCC3", "cid": 25120, "name": "Compound_25120", "mw": 271.4 }, { "smiles": "CC1(CC(=O)C2C(C1)(O2)C)C", "cid": 25121, "name": "Compound_25121", "mw": 154.21 }, { "smiles": "CC1=CC=CC=C1N=CN(C)C", "cid": 25123, "name": "Compound_25123", "mw": 162.24 }, { "smiles": "CN(C)CCC1=CC=CC=C1.Cl", "cid": 25124, "name": "Compound_25124", "mw": 185.7 }, { "smiles": "CN(C)CCC1=CC=CC=C1", "cid": 25125, "name": "Compound_25125", "mw": 149.24 }, { "smiles": "C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2Br", "cid": 25126, "name": "Compound_25126", "mw": 276.13 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N(C)C", "cid": 25127, "name": "Compound_25127", "mw": 193.25 }, { "smiles": "C(CF)ON=O", "cid": 25128, "name": "Compound_25128", "mw": 93.06 }, { "smiles": "CC(C)(C(=O)OCCC1=CC=CC=C1)O", "cid": 25129, "name": "Compound_25129", "mw": 208.26 }, { "smiles": "CCOC(=O)C(=C1CC(OC(C1)C)C)C#N", "cid": 25131, "name": "Compound_25131", "mw": 223.27 }, { "smiles": "CC1(C2CCC1(CC2=O)C)C", "cid": 25132, "name": "Compound_25132", "mw": 152.24 }, { "smiles": "CCCCCCCC(C)(C)O", "cid": 25139, "name": "Compound_25139", "mw": 158.28 }, { "smiles": "COC1=CC(=C(C=C1)Cl)[N+](=O)[O-]", "cid": 25140, "name": "Compound_25140", "mw": 187.58 }, { "smiles": "C1CN1S(=O)(=O)C2=CC=CC=C2", "cid": 25141, "name": "Compound_25141", "mw": 183.23 }, { "smiles": "CNNCC1=CC=CC=C1", "cid": 25142, "name": "Compound_25142", "mw": 136.2 }, { "smiles": "COC1=CC2=C(C=C1[N+](=O)[O-])OCO2", "cid": 25143, "name": "Compound_25143", "mw": 197.15 }, { "smiles": "CCOC1[C@@H]([C@H]([C@H](O1)C(COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O", "cid": 25145, "name": "Compound_25145", "mw": 478.59 }, { "smiles": "CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O", "cid": 25146, "name": "Compound_25146", "mw": 393.85 }, { "smiles": "CCN(CC)C(=O)CCCN1C(=O)C2=CC=CC=C2C1=O", "cid": 25147, "name": "Compound_25147", "mw": 288.35 }, { "smiles": "C[NH2+]CCOC1=C(C=CC2=C1OCCO2)CC=C.[Cl-]", "cid": 25148, "name": "Compound_25148", "mw": 285.77 }, { "smiles": "CNCCOC1=C(C=CC2=C1OCCO2)CC=C", "cid": 25149, "name": "Compound_25149", "mw": 249.31 }, { "smiles": "C(C(C(=O)O)N)S.Cl", "cid": 25150, "name": "Compound_25150", "mw": 157.62 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC3=C2C=C[N+](=C3)[O-]", "cid": 25151, "name": "Compound_25151", "mw": 292.34 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(C2=O)C3=NC4=CC=CC=C4C(=C3O)Br", "cid": 25152, "name": "Compound_25152", "mw": 368.19 }, { "smiles": "CCCCCN1CCCCC1", "cid": 25153, "name": "Compound_25153", "mw": 155.28 }, { "smiles": "C1CN1CC(=O)NCC2=CC=C(C=C2)CNC(=O)CN3CC3", "cid": 25158, "name": "Compound_25158", "mw": 302.38 }, { "smiles": "C1CC(CCC1CNC(=O)CN2CC2)CNC(=O)CN3CC3", "cid": 25159, "name": "Compound_25159", "mw": 308.43 }, { "smiles": "CN1C2=CC=CC=C2C(=O)OC1=O", "cid": 25160, "name": "Compound_25160", "mw": 177.16 }, { "smiles": "CN(C)CCNC(=O)C1=C(C=C(C=C1)Cl)OCC=C", "cid": 25161, "name": "Compound_25161", "mw": 282.77 }, { "smiles": "CCC(CC)(CC)COC(=O)C", "cid": 25163, "name": "Compound_25163", "mw": 172.27 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)C(=O)NO", "cid": 25164, "name": "Compound_25164", "mw": 187.2 }, { "smiles": "C1CC[NH+](CC1)CC[NH2+]CC(CC2CCCO2)C3=CC=CC4=CC=CC=C43.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 25165, "name": "Compound_25165", "mw": 546.62 }, { "smiles": "C1CCN(CC1)CCNCC(CC2CCCO2)C3=CC=CC4=CC=CC=C43", "cid": 25166, "name": "Compound_25166", "mw": 366.55 }, { "smiles": "C1CC(OC1)CC(C[NH2+]CC[NH+]2CCOCC2)C3=CC=CC4=CC=CC=C43.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 25167, "name": "Compound_25167", "mw": 548.59 }, { "smiles": "C1CC(OC1)CC(CNCCN2CCOCC2)C3=CC=CC4=CC=CC=C43", "cid": 25168, "name": "Compound_25168", "mw": 368.52 }, { "smiles": "C1CC(OC1)CC(CC2=CC=CC3=CC=CC=C32)C[NH2+]CC[NH+]4CCOCC4.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 25169, "name": "Compound_25169", "mw": 562.62 }, { "smiles": "C1CC(OC1)CC(CC2=CC=CC3=CC=CC=C32)CNCCN4CCOCC4", "cid": 25170, "name": "Compound_25170", "mw": 382.55 }, { "smiles": "CC[NH+](CC)CC[NH2+]CC(CC=C)C1=CC=CC2=CC=CC=C21.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 25171, "name": "Compound_25171", "mw": 490.55 }, { "smiles": "CCN(CC)CCNCC(CC=C)C1=CC=CC2=CC=CC=C21", "cid": 25172, "name": "Compound_25172", "mw": 310.49 }, { "smiles": "C=CCC(C[NH2+]CCC1CCC[NH2+]1)C2=CC=CC3=CC=CC=C32.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 25173, "name": "Compound_25173", "mw": 488.54 }, { "smiles": "C=CCC(CNCCC1CCCN1)C2=CC=CC3=CC=CC=C32", "cid": 25174, "name": "Compound_25174", "mw": 308.47 }, { "smiles": "C=CCC(C[NH2+]CC[NH+]1CCCCC1)C2=CC=CC3=CC=CC=C32.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 25175, "name": "Compound_25175", "mw": 502.56 }, { "smiles": "C=CCC(CNCCN1CCCCC1)C2=CC=CC3=CC=CC=C32", "cid": 25176, "name": "Compound_25176", "mw": 322.5 }, { "smiles": "CCN(CC)CCNCC(CC=CC)C1=CC=CC2=CC=CC=C21", "cid": 25178, "name": "Compound_25178", "mw": 324.51 }, { "smiles": "CC=CCC(CNCCN1CCCCC1)C2=CC=CC3=CC=CC=C32", "cid": 25182, "name": "Compound_25182", "mw": 336.52 }, { "smiles": "C1CN(CC=C1C2=CC=CC=C2)C3=CC=C(C=C3)C#N", "cid": 25183, "name": "Compound_25183", "mw": 260.34 }, { "smiles": "C(C(=O)O)N[N+](=O)[O-]", "cid": 25184, "name": "Compound_25184", "mw": 120.06 }, { "smiles": "CCC(=CCCC(C)(C=C)O)C", "cid": 25185, "name": "Compound_25185", "mw": 168.28 }, { "smiles": "C[NH+](C)CCCC1=CC=CC=C1.[Cl-]", "cid": 25186, "name": "Compound_25186", "mw": 199.73 }, { "smiles": "CN(C)CCCC1=CC=CC=C1", "cid": 25187, "name": "Compound_25187", "mw": 163.26 }, { "smiles": "CC[NH+](CC)CC[NH2+]CC(CC1CCCO1)C2=CC=CC3=CC=CC=C32.OP(=O)(O)[O-].OP(=O)(O)[O-]", "cid": 25189, "name": "Compound_25189", "mw": 550.53 }, { "smiles": "CCN(CC)CCNCC(CC1CCCO1)C2=CC=CC3=CC=CC=C32", "cid": 25190, "name": "Compound_25190", "mw": 354.54 }, { "smiles": "CC1=C2C3=CC=CC4=C3C(=CC=C4)C5=CC=CC(=C52)C=C1", "cid": 25191, "name": "Compound_25191", "mw": 266.34 }, { "smiles": "CC1=NC(=NO1)C2=CN=CC=C2", "cid": 25192, "name": "Compound_25192", "mw": 161.16 }, { "smiles": "C1CCN(C1)CC2=C(C=CC(=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)O.Cl.Cl", "cid": 25193, "name": "Compound_25193", "mw": 426.78 }, { "smiles": "C1CCN(C1)CC2=C(C=CC(=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)O", "cid": 25194, "name": "Compound_25194", "mw": 353.85 }, { "smiles": "COC1=C(C=C(C=C1)C=NC2=C3C=C(C(=CC3=NC=C2)OC)OC)OC", "cid": 25195, "name": "Compound_25195", "mw": 352.39 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)[N+](=O)[O-]", "cid": 25196, "name": "Compound_25196", "mw": 275.31 }, { "smiles": "C1[C@@H](O[C@@H](C1O)CO)N2C=C(C(=NC2=O)N)F", "cid": 25197, "name": "Compound_25197", "mw": 245.21 }, { "smiles": "C12=C(NC(=O)NC1=O)N=C(N2)Br", "cid": 25198, "name": "Compound_25198", "mw": 231.01 }, { "smiles": "C1CSC(SC1)C2=CC=C(C=C2)Cl", "cid": 25199, "name": "Compound_25199", "mw": 230.79 }, { "smiles": "C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=C(C=C3)[N+](=O)[O-]", "cid": 25200, "name": "Compound_25200", "mw": 371.29 }, { "smiles": "C[N+](C)(C)CCCCCCN1CCCC1=O.[I-]", "cid": 25201, "name": "Compound_25201", "mw": 354.28 }, { "smiles": "C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O.N", "cid": 25203, "name": "Compound_25203", "mw": 213.19 }, { "smiles": "CC1=CC=C(C=C1)SC(=O)C2=CC=CC=C2", "cid": 25207, "name": "Compound_25207", "mw": 228.32 }, { "smiles": "CC1(C2CCC1(C(=O)C2=O)C)C", "cid": 25208, "name": "Compound_25208", "mw": 166.22 }, { "smiles": "CCCCCCC=CCCCCCC", "cid": 25209, "name": "Compound_25209", "mw": 196.38 }, { "smiles": "COC(CNC(=O)N)C[Hg]Cl", "cid": 25210, "name": "Compound_25210", "mw": 367.2 }, { "smiles": "CC1=CC(=C(C=C1C(C)C)C)C(C)C", "cid": 25211, "name": "Compound_25211", "mw": 190.33 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)O.C(CO)N(CCO)CCO", "cid": 25213, "name": "Compound_25213", "mw": 287.31 }, { "smiles": "CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CCCCC3", "cid": 25215, "name": "Compound_25215", "mw": 288.78 }, { "smiles": "COC1=CC=C(C=C1)N(CSC2=CC=C(C=C2)Cl)CSC3=CC=C(C=C3)Cl", "cid": 25217, "name": "Compound_25217", "mw": 436.43 }, { "smiles": "CN(C1=CC=C(C=C1)Br)C(=O)CF", "cid": 25218, "name": "Compound_25218", "mw": 246.08 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2CCl)CCl", "cid": 25219, "name": "Compound_25219", "mw": 275.18 }, { "smiles": "CCCCNCC(C1=CC=C(C=C1)[N+](=O)[O-])O", "cid": 25220, "name": "Compound_25220", "mw": 238.29 }, { "smiles": "CC1=CC(=CC(=C1NC)C)OC(=O)NC", "cid": 25221, "name": "Compound_25221", "mw": 208.26 }, { "smiles": "C1COCCN1C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 25222, "name": "Compound_25222", "mw": 208.22 }, { "smiles": "CC(C)(CC1=CC=CC=C1Cl)N", "cid": 25223, "name": "Compound_25223", "mw": 183.68 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 25224, "name": "Compound_25224", "mw": 511.0 }, { "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])I)N", "cid": 25225, "name": "Compound_25225", "mw": 264.02 }, { "smiles": "C1=CC=C(C=C1)C(=C(C#N)C#N)C2=CC=CC=C2", "cid": 25226, "name": "Compound_25226", "mw": 230.27 }, { "smiles": "CCCNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCC)I)I)C(=O)O)I", "cid": 25227, "name": "Compound_25227", "mw": 1338.03 }, { "smiles": "CCCNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCC)I)I)C(=O)O)I", "cid": 25228, "name": "Compound_25228", "mw": 1366.08 }, { "smiles": "CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I", "cid": 25229, "name": "Compound_25229", "mw": 1253.87 }, { "smiles": "CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I", "cid": 25230, "name": "Compound_25230", "mw": 1281.92 }, { "smiles": "CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I", "cid": 25231, "name": "Compound_25231", "mw": 1338.03 }, { "smiles": "CCC[NH+](CCC)C(C)COC1=CC=CC=C1C(=O)C2=CC=CC=C2.[I-]", "cid": 25233, "name": "Compound_25233", "mw": 467.39 }, { "smiles": "CCCN(CCC)C(C)COC1=CC=CC=C1C(=O)C2=CC=CC=C2", "cid": 25234, "name": "Compound_25234", "mw": 339.48 }, { "smiles": "CCCC[NH+](CCCC)C(C)COC1=CC=CC=C1C(=O)C2=CC=CC=C2.[I-]", "cid": 25235, "name": "Compound_25235", "mw": 495.45 }, { "smiles": "CCCCN(CCCC)C(C)COC1=CC=CC=C1C(=O)C2=CC=CC=C2", "cid": 25236, "name": "Compound_25236", "mw": 367.53 }, { "smiles": "COC1=C(C=CC(=C1)CC=C)OC(=O)CC2=CC=CC=C2", "cid": 25238, "name": "Compound_25238", "mw": 282.34 }, { "smiles": "CC(COC(=O)C)C1=CC=CC=C1", "cid": 25239, "name": "Compound_25239", "mw": 178.23 }, { "smiles": "COCCC[NH2+]CC(C1COC2=CC=CC=C2O1)O.[Cl-]", "cid": 25240, "name": "Compound_25240", "mw": 303.79 }, { "smiles": "CC(C)C(CCCCN(C)C)(C#N)C1=CC=CC2=CC=CC=C21", "cid": 25241, "name": "Compound_25241", "mw": 308.47 }, { "smiles": "C1CCC2=CC=CC=C2C(C1)[NH3+].[Cl-]", "cid": 25243, "name": "Compound_25243", "mw": 197.71 }, { "smiles": "C1CCC2=CC=CC=C2C(C1)N", "cid": 25244, "name": "Compound_25244", "mw": 161.25 }, { "smiles": "CN(C)C1=NC(=NC(=N1)NN)N(C)C", "cid": 25245, "name": "Compound_25245", "mw": 197.25 }, { "smiles": "CC(CCl)(C(=O)O)Cl", "cid": 25246, "name": "Compound_25246", "mw": 157.0 }, { "smiles": "CC(=N[Si](C)(C)C)O[Si](C)(C)C", "cid": 25248, "name": "Compound_25248", "mw": 203.43 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C", "cid": 25249, "name": "Compound_25249", "mw": 328.5 }, { "smiles": "CCOP(=O)(CCCl)OCC", "cid": 25250, "name": "Compound_25250", "mw": 200.6 }, { "smiles": "CCNC1=NC(=NC(=N1)NN)NCC", "cid": 25252, "name": "Compound_25252", "mw": 197.25 }, { "smiles": "CCNC1=NC(=NC(=N1)NN=CC2=CC=C(O2)[N+](=O)[O-])NCC", "cid": 25253, "name": "Compound_25253", "mw": 320.31 }, { "smiles": "CCC(C)CBr", "cid": 25254, "name": "Compound_25254", "mw": 151.05 }, { "smiles": "C1=CC=C2C(C3=CC=CC=C3C=CC2=C1)C(=O)N", "cid": 25255, "name": "Compound_25255", "mw": 235.29 }, { "smiles": "C1CC(OC1)COP(=O)(OCC2CCCO2)OCC3CCCO3", "cid": 25256, "name": "Compound_25256", "mw": 350.35 }, { "smiles": "C[N+](C)(C)CC[N+](C)(C)C.[I-].[I-]", "cid": 25257, "name": "Compound_25257", "mw": 400.09 }, { "smiles": "CCCC[N+](C)(CCCC)CCCOC1=CC=CC=C1C(C2=CC=CC=C2)O.[I-]", "cid": 25259, "name": "Compound_25259", "mw": 511.49 }, { "smiles": "C[NH+](C)CCCOC1=CC=CC=C1C(=O)C2=CC=CC=C2.[Br-]", "cid": 25261, "name": "Compound_25261", "mw": 364.28 }, { "smiles": "CN(C)CCCOC1=CC=CC=C1C(=O)C2=CC=CC=C2", "cid": 25262, "name": "Compound_25262", "mw": 283.37 }, { "smiles": "CC[NH+](CC)CCCOC1=CC=CC=C1C(=O)C2=CC=CC=C2.OP(=O)(O)[O-]", "cid": 25263, "name": "Compound_25263", "mw": 409.42 }, { "smiles": "CCN(CC)CCCOC1=CC=CC=C1C(=O)C2=CC=CC=C2", "cid": 25264, "name": "Compound_25264", "mw": 311.43 }, { "smiles": "CCC[NH+](CCC)CCCOC1=CC=CC=C1C(=O)C2=CC=CC=C2.[I-]", "cid": 25265, "name": "Compound_25265", "mw": 467.39 }, { "smiles": "CCCN(CCC)CCCOC1=CC=CC=C1C(=O)C2=CC=CC=C2", "cid": 25266, "name": "Compound_25266", "mw": 339.48 }, { "smiles": "CCCC[NH+](CCCC)CCCOC1=CC=CC=C1C(=O)C2=CC=CC=C2.[Br-]", "cid": 25267, "name": "Compound_25267", "mw": 448.45 }, { "smiles": "CCCCN(CCCC)CCCOC1=CC=CC=C1C(=O)C2=CC=CC=C2", "cid": 25268, "name": "Compound_25268", "mw": 367.53 }, { "smiles": "CCC[NH+](CCC)C(C)COC1=CC=CC=C1CC2=CC=CC=C2.[Cl-]", "cid": 25269, "name": "Compound_25269", "mw": 361.96 }, { "smiles": "CCCN(CCC)C(C)COC1=CC=CC=C1CC2=CC=CC=C2", "cid": 25270, "name": "Compound_25270", "mw": 325.5 }, { "smiles": "CC(CC1=CC=CC=C1)[NH2+]CCOC2=CC=CC=C2C(=O)C3=CC=CC=C3.[Cl-]", "cid": 25271, "name": "Compound_25271", "mw": 395.93 }, { "smiles": "CC(CC1=CC=CC=C1)NCCOC2=CC=CC=C2C(=O)C3=CC=CC=C3", "cid": 25272, "name": "Compound_25272", "mw": 359.47 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CCCl)CCCl.[Cl-]", "cid": 25273, "name": "Compound_25273", "mw": 268.61 }, { "smiles": "CCCC(=O)N1CC1", "cid": 25274, "name": "Compound_25274", "mw": 113.16 }, { "smiles": "CCC(=C(C#N)C#N)C1=CC=CC=C1", "cid": 25275, "name": "Compound_25275", "mw": 182.23 }, { "smiles": "C[Si](C)(C)NCCC1=CC=CC=C1", "cid": 25276, "name": "Compound_25276", "mw": 193.37 }, { "smiles": "CCC1C(COC1=O)CC2=C[N+](=CN2C)C.[I-]", "cid": 25277, "name": "Compound_25277", "mw": 350.2 }, { "smiles": "CC[N+](C)(C)CCSCC[N+](C)(C)CC.[I-].[I-]", "cid": 25279, "name": "Compound_25279", "mw": 488.26 }, { "smiles": "C(C(=C(Cl)Cl)Cl)Cl", "cid": 25281, "name": "Compound_25281", "mw": 179.86 }, { "smiles": "CC1=C(C=CC(=C1)[N+](=O)[O-])NC", "cid": 25282, "name": "Compound_25282", "mw": 166.18 }, { "smiles": "C1=CC2=C(C=CC(=C2)OCC(=O)O)C=C1O", "cid": 25283, "name": "Compound_25283", "mw": 218.21 }, { "smiles": "CCCCC1=NCCN1", "cid": 25284, "name": "Compound_25284", "mw": 126.2 }, { "smiles": "CCCCCCCCC1=NCCN1", "cid": 25285, "name": "Compound_25285", "mw": 182.31 }, { "smiles": "CCOC(=O)CCCOC1=C(C=C(C=C1)Cl)C", "cid": 25286, "name": "Compound_25286", "mw": 256.73 }, { "smiles": "C[Si]1(O[Si](O[Si](O[Si](O1)(C)C)(C)C2=CC=CC=C2)(C)C)C", "cid": 25287, "name": "Compound_25287", "mw": 358.69 }, { "smiles": "C[Si]1(O[Si](O[Si](O[Si](O1)(C)C2=CC=CC=C2)(C)C3=CC=CC=C3)(C)C4=CC=CC=C4)C", "cid": 25288, "name": "Compound_25288", "mw": 482.83 }, { "smiles": "CCOC(=O)CNC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2", "cid": 25290, "name": "Compound_25290", "mw": 317.77 }, { "smiles": "CCCCC1=C2C=CC3=CC=CC=C3C2=NC4=C1C5=CC=CC=C5C=C4", "cid": 25291, "name": "Compound_25291", "mw": 335.45 }, { "smiles": "CC(C)C1=C2C(=NC3=C1C4=CC=CC=C4C=C3)C=CC5=CC=CC=C52", "cid": 25292, "name": "Compound_25292", "mw": 321.42 }, { "smiles": "C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(=O)C3=CC=C(C=C3)F", "cid": 25293, "name": "Compound_25293", "mw": 443.87 }, { "smiles": "C[NH+](C)CCN(CC1=CC=C(C=C1)Cl)C2=CC=CC=N2.[Cl-]", "cid": 25294, "name": "Compound_25294", "mw": 326.27 }, { "smiles": "CN(C)CCN(CC1=CC=C(C=C1)Cl)C2=CC=CC=N2", "cid": 25295, "name": "Compound_25295", "mw": 289.81 }, { "smiles": "CC[C@H](C1=CC(=C(C=C1)O)C)[C@@H](CC)C2=CC(=C(C=C2)O)C", "cid": 25296, "name": "Compound_25296", "mw": 298.43 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Sm+3]", "cid": 25297, "name": "Compound_25297", "mw": 327.49 }, { "smiles": "CCOC(C)OC", "cid": 25298, "name": "Compound_25298", "mw": 104.15 }, { "smiles": "C1=CC=C(C=C1)C(C#N)C(=O)C(=O)C(C#N)C2=CC=CC=C2", "cid": 25299, "name": "Compound_25299", "mw": 288.31 }, { "smiles": "CCNC(=O)OC(C#C)(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 25300, "name": "Compound_25300", "mw": 279.34 }, { "smiles": "C#CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OC(=O)N", "cid": 25301, "name": "Compound_25301", "mw": 285.73 }, { "smiles": "C1C[NH+]2CC3=CCOC4CC(=O)N5C6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.O[As](=O)(O)[O-]", "cid": 25303, "name": "Compound_25303", "mw": 476.36 }, { "smiles": "CC(=C)C(OC(=O)C)OC(=O)C", "cid": 25305, "name": "Compound_25305", "mw": 172.18 }, { "smiles": "C1=CC(=CC=C1CC(=O)O)N(CCCl)CCCl", "cid": 25306, "name": "Compound_25306", "mw": 276.16 }, { "smiles": "CC1=NN(C(=O)C1N=NC2=CC(=C(C=C2)S(=O)(=O)NC3=CC=CC=C3C(=O)[O-])C(=O)[O-])C4=CC=CC=C4.[Na+].[Na+]", "cid": 25307, "name": "Compound_25307", "mw": 565.48 }, { "smiles": "CC1=NN(C(=O)C1N=NC2=CC(=C(C=C2)S(=O)(=O)NC3=CC=CC=C3C(=O)O)C(=O)O)C4=CC=CC=C4", "cid": 25308, "name": "Compound_25308", "mw": 521.51 }, { "smiles": "CC(=CC(=O)OC)CCCC(C)(CCCC(C)(C)Cl)Cl", "cid": 25309, "name": "Compound_25309", "mw": 323.3 }, { "smiles": "C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O", "cid": 25310, "name": "Compound_25310", "mw": 164.16 }, { "smiles": "CCCCCCCCCCCCC=O", "cid": 25311, "name": "Compound_25311", "mw": 198.35 }, { "smiles": "C(C(=O)CC(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O", "cid": 25312, "name": "Compound_25312", "mw": 390.12 }, { "smiles": "CC(=O)OC(C)(C1=CC=CC=C1)C(=O)O", "cid": 25313, "name": "Compound_25313", "mw": 208.21 }, { "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OCC[NH2+]C.[Cl-]", "cid": 25314, "name": "Compound_25314", "mw": 291.82 }, { "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OCCNC", "cid": 25315, "name": "Compound_25315", "mw": 255.36 }, { "smiles": "C1CCC(CC1)NCC2=C(C3=C(C=C2)C(=C(C=C3)O)CNC4CCCCC4)O", "cid": 25316, "name": "Compound_25316", "mw": 382.55 }, { "smiles": "C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C", "cid": 25317, "name": "Compound_25317", "mw": 314.54 }, { "smiles": "CCC(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)[NH+](CC)CC.[Cl-]", "cid": 25318, "name": "Compound_25318", "mw": 375.94 }, { "smiles": "CCC(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)N(CC)CC", "cid": 25319, "name": "Compound_25319", "mw": 339.48 }, { "smiles": "CCC(C)(C)OOC(C)(C)CC", "cid": 25320, "name": "Compound_25320", "mw": 174.28 }, { "smiles": "CC(=O)C1=CC=C(C=C1)NO", "cid": 25323, "name": "Compound_25323", "mw": 151.16 }, { "smiles": "CC(=O)OC1CCC2CCCCC2C1", "cid": 25324, "name": "Compound_25324", "mw": 196.29 }, { "smiles": "C1CCC2CC(CCC2C1)OC=O", "cid": 25325, "name": "Compound_25325", "mw": 182.26 }, { "smiles": "CC(C)C=NOC(=O)NC", "cid": 25326, "name": "Compound_25326", "mw": 144.17 }, { "smiles": "CCCC(C[NH+](CC)CC)OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 25327, "name": "Compound_25327", "mw": 389.97 }, { "smiles": "CCCC(CN(CC)CC)OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 25328, "name": "Compound_25328", "mw": 353.51 }, { "smiles": "CCC(C[NH+](CC)CC)OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 25329, "name": "Compound_25329", "mw": 375.94 }, { "smiles": "CCC(CN(CC)CC)OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 25330, "name": "Compound_25330", "mw": 339.48 }, { "smiles": "C1C2CC3CC1CC(C2)C3N.Cl", "cid": 25331, "name": "Compound_25331", "mw": 187.71 }, { "smiles": "C1C2CC3CC1CC(C2)C3N", "cid": 25332, "name": "Compound_25332", "mw": 151.25 }, { "smiles": "CNC1C2CC3CC(C2)CC1C3.Cl", "cid": 25333, "name": "Compound_25333", "mw": 201.74 }, { "smiles": "CNC1C2CC3CC(C2)CC1C3", "cid": 25334, "name": "Compound_25334", "mw": 165.28 }, { "smiles": "CCCCCCOC(=O)CCN1CC1", "cid": 25335, "name": "Compound_25335", "mw": 199.29 }, { "smiles": "C(CN(CC(=O)O)[N+](=O)[O-])C(=O)O", "cid": 25336, "name": "Compound_25336", "mw": 192.13 }, { "smiles": "C(CN(CCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-])C(=O)O", "cid": 25337, "name": "Compound_25337", "mw": 294.22 }, { "smiles": "CC(=O)NC(=O)C1CC1", "cid": 25338, "name": "Compound_25338", "mw": 127.14 }, { "smiles": "CN(C)C1C2CC3CC(C2)CC1C3.Cl", "cid": 25339, "name": "Compound_25339", "mw": 215.77 }, { "smiles": "CN(C)C1C2CC3CC(C2)CC1C3", "cid": 25340, "name": "Compound_25340", "mw": 179.31 }, { "smiles": "CC[NH+](CC)C(CC(C)C1=CC=CC=C1)C2=CC=C(C=C2)OCC.[Cl-]", "cid": 25341, "name": "Compound_25341", "mw": 361.96 }, { "smiles": "CCN(CC)C(CC(C)C1=CC=CC=C1)C2=CC=C(C=C2)OCC", "cid": 25342, "name": "Compound_25342", "mw": 325.5 }, { "smiles": "CC[NH+](CC)CC[NH2+]CC(CC1CCCO1)CC2=CC=CC3=CC=CC=C32.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 25343, "name": "Compound_25343", "mw": 548.63 }, { "smiles": "CCN(CC)CCNCC(CC1CCCO1)CC2=CC=CC3=CC=CC=C32", "cid": 25344, "name": "Compound_25344", "mw": 368.56 }, { "smiles": "C1CC[NH+](C1)CC[NH2+]CC(CC2CCCO2)CC3=CC=CC4=CC=CC=C43.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 25345, "name": "Compound_25345", "mw": 546.62 }, { "smiles": "C1CCN(C1)CCNCC(CC2CCCO2)CC3=CC=CC4=CC=CC=C43", "cid": 25346, "name": "Compound_25346", "mw": 366.55 }, { "smiles": "C1CC[NH+](CC1)CC[NH2+]CC(CC2CCCO2)CC3=CC=CC4=CC=CC=C43.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 25347, "name": "Compound_25347", "mw": 560.64 }, { "smiles": "C1CCN(CC1)CCNCC(CC2CCCO2)CC3=CC=CC4=CC=CC=C43", "cid": 25348, "name": "Compound_25348", "mw": 380.58 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2SC(C1=O)C3=CC=CC=C3", "cid": 25349, "name": "Compound_25349", "mw": 326.47 }, { "smiles": "COC1=CC=C(C=C1)OCC2=NCCC3=CC=CC=C32", "cid": 25350, "name": "Compound_25350", "mw": 267.33 }, { "smiles": "C1CN2CCC1C(C2)OC(=O)C3(C4=CC=CC=C4CCC5=CC=CC=C53)O", "cid": 25351, "name": "Compound_25351", "mw": 363.46 }, { "smiles": "CCCNC(=O)C1=CC=CC=C1", "cid": 25354, "name": "Compound_25354", "mw": 163.22 }, { "smiles": "CCOP(=S)(OCC)SCS(=O)C(C)(C)C", "cid": 25355, "name": "Compound_25355", "mw": 304.44 }, { "smiles": "C1COC(OC1)C2=CC=C(C=C2)N(CCCl)CCCl", "cid": 25358, "name": "Compound_25358", "mw": 304.22 }, { "smiles": "C1C=CCN1N=O", "cid": 25371, "name": "Compound_25371", "mw": 98.1 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N=NC2=C(N=C(N=C2NCC(CNC3=CC=CC=C3)Cl)N)N.Cl", "cid": 25372, "name": "Compound_25372", "mw": 505.41 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N=NC2=C(N=C(N=C2NCC(CNC3=CC=CC=C3)Cl)N)N", "cid": 25373, "name": "Compound_25373", "mw": 468.95 }, { "smiles": "CC(C)N1CN(CN(C1)C(C)C)C(C)C", "cid": 25374, "name": 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25392, "name": "Compound_25392", "mw": 367.36 }, { "smiles": "CN1CC(C2=CC=CC=C21)(CCCN(C)C)C3=CC=CC=C3", "cid": 25393, "name": "Compound_25393", "mw": 294.44 }, { "smiles": "CN1C2=CC=CC=C2C(C1=O)(CCC[NH+](C)C)C3=CC=CC=C3.[Cl-]", "cid": 25394, "name": "Compound_25394", "mw": 344.89 }, { "smiles": "CN1C2=CC=CC=C2C(C1=O)(CCCN(C)C)C3=CC=CC=C3", "cid": 25395, "name": "Compound_25395", "mw": 308.42 }, { "smiles": "CC1(C2=CC=CC=C2C(C3=CC=CC=C31)CCC[NH+](C)C)C.[Cl-]", "cid": 25396, "name": "Compound_25396", "mw": 329.92 }, { "smiles": "CC1(C2=CC=CC=C2C(C3=CC=CC=C31)CCCN(C)C)C", "cid": 25397, "name": "Compound_25397", "mw": 293.45 }, { "smiles": "C(=CC(=O)O)C(=N)N", "cid": 25398, "name": "Compound_25398", "mw": 114.1 }, { "smiles": "CC1=CC2=C(C3=CC=CC=C3N=C2C4=CC=CC=C14)C", "cid": 25399, "name": "Compound_25399", "mw": 257.34 }, { "smiles": "CC(COC1=CC=CC=C1C(=O)C2=CC=CC=C2)[NH+]3CCCCC3.[Br-]", "cid": 25400, "name": "Compound_25400", "mw": 404.35 }, { "smiles": 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"C[N+](C)(C)C=C.[Br-]", "cid": 25426, "name": "Compound_25426", "mw": 166.06 }, { "smiles": "COC(=O)NC1=NC2=CC=CC=C2N1", "cid": 25429, "name": "Compound_25429", "mw": 191.19 }, { "smiles": "CCCC(C)(CO[N+](=O)[O-])CO[N+](=O)[O-]", "cid": 25430, "name": "Compound_25430", "mw": 222.2 }, { "smiles": "CN1C(=NN(C1=S)C)C2=CC(=CC=C2)F", "cid": 25431, "name": "Compound_25431", "mw": 223.28 }, { "smiles": "CN1C=NC2=C1C(=O)N(C(=O)N2C)C.CN1C2=C(C(=O)N(C1=O)C)NC=N2", "cid": 25434, "name": "Compound_25434", "mw": 374.36 }, { "smiles": "CC(=O)O[C@H]1C[C@@]2(C3CC[C@@]4(C=CCC[C@@]4(C3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C=O)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O)O", "cid": 25436, "name": "Compound_25436", "mw": 618.68 }, { "smiles": "C[C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)OC)O", "cid": 25437, "name": "Compound_25437", "mw": 858.97 }, { "smiles": 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"mw": 1045.45 }, { "smiles": "CCCC[N+](=NC)[O-]", "cid": 25459, "name": "Compound_25459", "mw": 116.16 }, { "smiles": "C[C@@H](CC=CCCC=CC=CC[C@H](C(=CC=C(C)C(=O)O)C)OC)C=CC(=CC(=O)O)CC(=O)O", "cid": 25463, "name": "Compound_25463", "mw": 486.61 }, { "smiles": "CC(C)CC=CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CC([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O", "cid": 25465, "name": "Compound_25465", "mw": 718.71 }, { "smiles": "CCCCCCCCC(C1=CC=CC=C1)[NH2+]CC[NH2+]C(CCCCCCCC)C2=CC=CC=C2.[Br-].[Br-]", "cid": 25467, "name": "Compound_25467", "mw": 626.61 }, { "smiles": "CCCCCCCCC(C1=CC=CC=C1)NCCNC(CCCCCCCC)C2=CC=CC=C2", "cid": 25468, "name": "Compound_25468", "mw": 464.78 }, { "smiles": "CC1C=CC(CC(CC(CC(CC(CC(CC(CC(C(C(CC=CC=CC=CC=CC=CC=CC(=O)OC1C(C)C)O)C)O)O)O)O)O)O)O)O", "cid": 25471, "name": "Compound_25471", "mw": 720.94 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)C3=C(C(=C(C=C3Cl)Cl)Cl)Cl)Cl)Cl", "cid": 25472, "name": "Compound_25472", "mw": 609.21 }, { "smiles": "C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)[O-])I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].[K+].[K+]", "cid": 25473, "name": "Compound_25473", "mw": 1049.85 }, { "smiles": "C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)O)I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)O", "cid": 25474, "name": "Compound_25474", "mw": 973.67 }, { "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)C2=C(C=C(C(=C2Cl)Cl)C3=C(C(=CC(=C3)Cl)Cl)Cl)Cl", "cid": 25475, "name": "Compound_25475", "mw": 540.31 }, { "smiles": "CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N", "cid": 25476, "name": "Compound_25476", "mw": 1046.2 }, { "smiles": "CC1(C2CC(C1(C(=O)C2)C)O)C", "cid": 25478, "name": "Compound_25478", "mw": 168.24 }, { "smiles": "CCCCCCCC=CC=CC(=O)O", "cid": 25480, "name": "Compound_25480", "mw": 196.29 }, { "smiles": "CC(CO)OCC(C)OC.CC(CO)OC(C)COC.CC(COC(C)COC)O", "cid": 25482, "name": "Compound_25482", "mw": 444.61 }, { "smiles": "CC(CO)OC(C)COC", "cid": 25483, "name": "Compound_25483", "mw": 148.2 }, { "smiles": "CC(COC(C)COC)O", "cid": 25484, "name": "Compound_25484", "mw": 148.2 }, { "smiles": "CC(CO)OCC(C)OC", "cid": 25485, "name": "Compound_25485", "mw": 148.2 }, { "smiles": "C1=CC(=C(C(=C1)Cl)C(=O)O)Cl.C1=CC(=CC=C1C(=O)O)Cl.C1=CC(=C(C=C1Cl)Cl)C(=O)O.C1=C(C=C(C(=C1Cl)C(=O)O)Cl)Cl", "cid": 25486, "name": "Compound_25486", "mw": 764.05 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C=CC(=O)[O-].C1=CC=C(C=C1)C2=CC=C(C=C2)C=CC(=O)[O-].C1=CC=C(C=C1)C2=CC=C(C=C2)C=CC(=O)[O-].[Bi+3]", "cid": 25491, "name": "Compound_25491", "mw": 878.73 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C=CC(=O)O", "cid": 25492, "name": "Compound_25492", "mw": 224.26 }, { "smiles": "C1=CC=C(C=C1)C(O)(Cl)Cl", "cid": 25493, "name": "Compound_25493", "mw": 177.03 }, { "smiles": "C=CCCCCCCCCC(=O)O.C(CO)N", "cid": 25494, "name": "Compound_25494", "mw": 245.36 }, { "smiles": "C1=CC(=CN=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(COC(=O)C3=CN=CC=C3)O)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5", "cid": 25495, "name": "Compound_25495", "mw": 600.54 }, { "smiles": "CC1C(C(C(C(O1)O[C@H]2CCC3([C@H]4CCC5([C@H](CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O", "cid": 25496, "name": "Compound_25496", "mw": 530.66 }, { "smiles": "C(=O)([O-])[O-].[OH-].[OH-].[Cu+2].[Cu+2]", "cid": 25503, "name": "Compound_25503", "mw": 221.11 }, { "smiles": "CC[Al](CC)Cl.CC[Al](Cl)Cl", "cid": 25508, "name": "Compound_25508", "mw": 247.51 }, { "smiles": "[CH][C][C][CH].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]", "cid": 25509, "name": "Compound_25509", "mw": 189.93 }, { "smiles": "[B-](F)(F)(F)F.CCCC[NH2+]CCCC", "cid": 25510, "name": "Compound_25510", "mw": 217.06 }, { "smiles": "CC1C=CC=C1", "cid": 25512, "name": "Compound_25512", "mw": 80.13 }, { "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Ca+2]", "cid": 25513, "name": "Compound_25513", "mw": 497.36 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1)C([C@H]3C[C@H]4CCN3C[C@@H]4C=C)O", "cid": 25522, "name": "Compound_25522", "mw": 324.42 }, { "smiles": "CC1=NN(C(=O)C1N=NC2=CC(=CC=C2)S(=O)(=O)NCCC3=CC=CC=C3)C4=CC(=C(C=C4Cl)S(=O)(=O)O)Cl", "cid": 25526, "name": "Compound_25526", "mw": 610.5 }, { "smiles": "C1=CC(=C2C(=C1N)C(=O)C3=C(C2=O)C(=C(C=C3O)Cl)N)O", "cid": 25528, "name": "Compound_25528", "mw": 304.69 }, { "smiles": "C1=CC(=C2C(=C1N)C(=O)C3=C(C2=O)C(=CC(=C3O)Cl)N)O", "cid": 25529, "name": "Compound_25529", "mw": 304.69 }, { "smiles": "COCCCN1C(=O)C2=C(C3=C(C(=C2C1=O)N)C(=O)C4=CC=CC=C4C3=O)N", "cid": 25530, "name": "Compound_25530", "mw": 379.37 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C(C=C2)N=NC3=CC=CC(=C3)NC4=C(C=C(C=C4)S(=O)(=O)[O-])[N+](=O)[O-])C.[Na+]", "cid": 25531, "name": "Compound_25531", "mw": 604.6 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C(C=C2)N=NC3=CC=CC(=C3)NC4=C(C=C(C=C4)S(=O)(=O)O)[N+](=O)[O-])C", "cid": 25532, "name": "Compound_25532", "mw": 582.62 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])[O-])[O-])N=NC5=C6C=CC(=CC6=CC(=C5[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Cu+2].[Cu+2]", "cid": 25533, "name": "Compound_25533", "mw": 1057.8 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O)O)O)N=NC5=C6C=CC(=CC6=CC(=C5O)S(=O)(=O)O)S(=O)(=O)O", "cid": 25534, "name": "Compound_25534", "mw": 846.81 }, { "smiles": "CC(=O)C(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)N=NC3=C(C=C(C=C3)Cl)[N+](=O)[O-]", "cid": 25535, "name": "Compound_25535", "mw": 416.78 }, { "smiles": "CC1=NN(C(=C1N=NC2=CC(=C(C=C2Cl)S(=O)(=O)O)Cl)N)C3=CC=CC=C3", "cid": 25537, "name": "Compound_25537", "mw": 426.29 }, { "smiles": "CCOC1=C(C=C(C(=C1)N=NC2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])Br)NC(=O)C)N(CCOC(=O)C)CCOC(=O)C", "cid": 25538, "name": "Compound_25538", "mw": 639.42 }, { "smiles": "C1C(C(C(CC1(C(=O)[O-])O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Ca+2]", "cid": 25539, "name": "Compound_25539", "mw": 426.38 }, { "smiles": "C[Al](C)Br.C[Al](Br)Br", "cid": 25541, "name": "Compound_25541", "mw": 338.78 }, { "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Ca+2]", "cid": 25544, "name": "Compound_25544", "mw": 330.31 }, { "smiles": "C1=CC(=CN=C1)C(=O)N.C1=CC(=CN=C1)C(=O)N.Cl[Co]Cl", "cid": 25547, "name": "Compound_25547", "mw": 374.09 }, { "smiles": "CC1=CC(=C(C(=C1)OC(=O)NC)C)C.CC1=CC(=CC(=C1C)C)OC(=O)NC", "cid": 25549, "name": "Compound_25549", "mw": 386.49 }, { "smiles": "CC1=CC(=C(C(=C1)OC(=O)NC)C)C", "cid": 25550, "name": "Compound_25550", "mw": 193.25 }, { "smiles": "C1=CC=C2C(=C1)C=C(C=N2)[N+](=O)[O-]", "cid": 25551, "name": "Compound_25551", "mw": 174.16 }, { "smiles": "C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)O", "cid": 25552, "name": "Compound_25552", "mw": 354.87 }, { "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Y+3]", "cid": 25555, "name": "Compound_25555", "mw": 378.13 }, { "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Hg+2]", "cid": 25556, "name": "Compound_25556", "mw": 490.82 }, { "smiles": "C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)[O-])O)O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.O.[Ca+2]", "cid": 25557, "name": "Compound_25557", "mw": 610.53 }, { "smiles": "C(=O)([O-])[O-].O.O.O.O.[Ni].[Ni].[Ni+2]", "cid": 25559, "name": "Compound_25559", "mw": 308.15 }, { "smiles": "CC(=O)NC(CCC(=O)N)C(=O)O", "cid": 25561, "name": "Compound_25561", "mw": 188.18 }, { "smiles": "C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)CC(=CC(=O)OCCCCCCCCC(=O)O)C)[C@H](C)O", "cid": 25564, "name": "Compound_25564", "mw": 500.63 }, { "smiles": "CCC1C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)N2CC(C(C2C(=O)N1)Cl)Cl)CO)C3=CC=CC=C3)CO", "cid": 25565, "name": "Compound_25565", "mw": 572.45 }, { "smiles": "CC[NH+](CC(C)Br)C1C2=CC=CC=C2C3=CC=CC=C13.[Br-]", "cid": 25566, "name": "Compound_25566", "mw": 411.18 }, { "smiles": "CCN(CC(C)Br)C1C2=CC=CC=C2C3=CC=CC=C13", "cid": 25567, "name": "Compound_25567", "mw": 330.27 }, { "smiles": "COC1=CC=C(C=C1)C(C2CC2)(C3=CN=CN=C3)O", "cid": 25572, "name": "Compound_25572", "mw": 256.3 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)NCC[NH3+].[Cl-]", "cid": 25575, "name": "Compound_25575", "mw": 272.78 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)NCCN", "cid": 25576, "name": "Compound_25576", "mw": 236.31 }, { "smiles": "CC[NH+](CCBr)C1C2=CC=CC=C2C3=CC=CC=C13.[Br-]", "cid": 25577, "name": "Compound_25577", "mw": 397.15 }, { "smiles": "CCN(CCBr)C1C2=CC=CC=C2C3=CC=CC=C13", "cid": 25578, "name": "Compound_25578", "mw": 316.24 }, { "smiles": "C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)N", "cid": 25579, "name": "Compound_25579", "mw": 222.11 }, { "smiles": "CC(C)COC(=S)S", "cid": 25581, "name": "Compound_25581", "mw": 150.27 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+](C)(C)CCCOC1=CC=CC=C1C(C2=CC=CC=C2)O", "cid": 25582, "name": "Compound_25582", "mw": 471.62 }, { "smiles": "CC1=C(C(=O)C2=C(O1)C(=CC=C2)OCCN(C)C)C3=CC=C(C=C3)OC", "cid": 25585, "name": "Compound_25585", "mw": 353.42 }, { "smiles": "C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O)O", "cid": 25588, "name": "Compound_25588", "mw": 226.18 }, { "smiles": "[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]", "cid": 25589, "name": "Compound_25589", "mw": 220.06 }, { "smiles": "CC(=O)O.C1=CC(=CC=C1CN)S(=O)(=O)N", "cid": 25590, "name": "Compound_25590", "mw": 246.29 }, { "smiles": "CCCN(C(=N[N+](=O)[O-])N)N=O", "cid": 25591, "name": "Compound_25591", "mw": 175.15 }, { "smiles": "CCCCN(C(=N[N+](=O)[O-])N)N=O", "cid": 25592, "name": "Compound_25592", "mw": 189.17 }, { "smiles": "CCCCCN(C(=N[N+](=O)[O-])N)N=O", "cid": 25593, "name": "Compound_25593", "mw": 203.2 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)N=CC3=CC=C(C=C3)C=NC4=CC=C(C=C4)S(=O)(=O)C5=CC=C(C=C5)NC(=O)C", "cid": 25594, "name": "Compound_25594", "mw": 678.79 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)CNC(=O)CCNNC(=O)C2=CC=NC=C2", "cid": 25595, "name": "Compound_25595", "mw": 367.24 }, { "smiles": "C1=CC=C(C=C1)CCCNNC(=O)C2=CC=NC=C2", "cid": 25596, "name": "Compound_25596", "mw": 255.32 }, { "smiles": "CCCCNC(=O)CCNNC(=O)C1=CC=NC=C1", "cid": 25597, "name": "Compound_25597", "mw": 264.33 }, { "smiles": "C1=CC(=CC=C1CNC(=O)CCNNC(=O)C2=CC=NC=C2)Cl", "cid": 25598, "name": "Compound_25598", "mw": 332.79 }, { "smiles": "CC1=CC=C(C=C1)CNC(=O)CCNNC(=O)C2=CC=NC=C2", "cid": 25599, "name": "Compound_25599", "mw": 312.37 }, { "smiles": "C1=CC2=C(C=C1O)C(=CS2)CCN", "cid": 25600, "name": "Compound_25600", "mw": 193.27 }, { "smiles": "CCC(C)OC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", "cid": 25601, "name": "Compound_25601", "mw": 279.2 }, { "smiles": "CC(C)(C)OC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", "cid": 25602, "name": "Compound_25602", "mw": 279.2 }, { "smiles": "C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", "cid": 25603, "name": "Compound_25603", "mw": 386.14 }, { "smiles": "COC(=O)CCC[N+](=O)[O-]", "cid": 25604, "name": "Compound_25604", "mw": 147.13 }, { "smiles": "CNC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", "cid": 25605, "name": "Compound_25605", "mw": 236.14 }, { "smiles": "CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)C2=CC=C(C=C2)C(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I", "cid": 25606, "name": "Compound_25606", "mw": 1273.86 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C(Cl)(Cl)Cl", "cid": 25607, "name": "Compound_25607", "mw": 264.37 }, { "smiles": "C1=CC(=C(C=C1C(Cl)(Cl)Cl)Cl)Cl", "cid": 25608, "name": "Compound_25608", "mw": 264.37 }, { "smiles": "CC1(C(C1(C#N)C#N)(C#N)C#N)C", "cid": 25609, "name": "Compound_25609", "mw": 170.17 }, { "smiles": "CCCCCC=C(CCCC)C=O", "cid": 25610, "name": "Compound_25610", "mw": 182.31 }, { "smiles": "CCCCC(=O)C(C)C", "cid": 25611, "name": "Compound_25611", "mw": 128.21 }, { "smiles": "C=CCCCCCCCCO", "cid": 25612, "name": "Compound_25612", "mw": 156.27 }, { "smiles": "C[N+](C)(C)C1=NC2=NC=NC=C2N1.[Cl-]", "cid": 25613, "name": "Compound_25613", "mw": 213.67 }, { "smiles": "C(COC(=O)OCCN=C=O)N=C=O", "cid": 25619, "name": "Compound_25619", "mw": 200.15 }, { "smiles": "C[N+](C)(CCCl)N.[Cl-]", "cid": 25620, "name": "Compound_25620", "mw": 159.06 }, { "smiles": "C1=CC=C(C(=C1)C2=CC=CC=C2Cl)Cl", "cid": 25622, "name": "Compound_25622", "mw": 223.1 }, { "smiles": "COC(=O)CCC[NH3+].[Cl-]", "cid": 25623, "name": "Compound_25623", "mw": 153.61 }, { "smiles": "CC=CCC1=CC=C(C=C1)O", "cid": 25640, "name": "Compound_25640", "mw": 148.2 }, { "smiles": "CCCCCCCOC1=CC=C(C=C1)O", "cid": 25641, "name": "Compound_25641", "mw": 208.3 }, { "smiles": "CCCCCCCC=CCCCCCCCCC(=O)OC", "cid": 25642, "name": "Compound_25642", "mw": 296.49 }, { "smiles": "CCCCCCC=CC=CCCCCCCCC(=O)OC", "cid": 25643, "name": "Compound_25643", "mw": 294.48 }, { "smiles": "C=CC(=O)OCCCCCCOC(=O)C=C", "cid": 25644, "name": "Compound_25644", "mw": 226.27 }, { "smiles": "C[N+](C)(CCC[N+](C)(C)CC1=CC=CC=C1)CC2=CC=CC=C2.[Br-].[Br-]", "cid": 25645, "name": "Compound_25645", "mw": 472.31 }, { "smiles": "C[NH+]1CCC(=O)C(C1)C(=O)OC.[Cl-]", "cid": 25647, "name": "Compound_25647", "mw": 207.66 }, { "smiles": "CN1CCC(=O)C(C1)C(=O)OC", "cid": 25648, "name": "Compound_25648", "mw": 171.2 }, { "smiles": "CC=C(C(=O)OCCC[N+](C)(C)C)O.[Cl-]", "cid": 25650, "name": "Compound_25650", "mw": 237.73 }, { "smiles": "C1CCC2=C(C1)C=CC=C2CC(=O)N", "cid": 25652, "name": "Compound_25652", "mw": 189.26 }, { "smiles": "C1CCC2=C(C1)C=CC(=C2)CC(=O)N", "cid": 25653, "name": "Compound_25653", "mw": 189.26 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNCC(C3=CC(=CC(=C3)O)O)O", "cid": 25654, "name": "Compound_25654", "mw": 389.41 }, { "smiles": "C1CN(CCN1C2C3=CC=CC=C3OC4=CC=CC=C24)N=C5C6=CC=CC=C6C7=CC=CC=C75", "cid": 25655, "name": "Compound_25655", "mw": 443.55 }, { "smiles": "CC=CC(=O)C#C", "cid": 25657, "name": "Compound_25657", "mw": 94.11 }, { "smiles": "CC(C(C1=CC=C(C=C1)O)O)[NH3+].[Cl-]", "cid": 25658, "name": "Compound_25658", "mw": 203.67 }, { "smiles": "C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.[Cl-]", "cid": 25659, "name": "Compound_25659", "mw": 383.83 }, { "smiles": "C(#N)C(C#N)(Cl)Cl", "cid": 25660, "name": "Compound_25660", "mw": 134.95 }, { "smiles": "CCC(CC[NH+](C)C)(C1=CC=CC=C1)O.[Cl-]", "cid": 25661, "name": "Compound_25661", "mw": 243.78 }, { "smiles": "CCC(CCN(C)C)(C1=CC=CC=C1)O", "cid": 25662, "name": "Compound_25662", "mw": 207.32 }, { "smiles": "C=CCC(CC=C)C1=CC=CC=C1", "cid": 25663, "name": "Compound_25663", "mw": 172.27 }, { "smiles": "C=CCC(CC=C)C1=CC=C(C=C1)[NH3+].[Cl-]", "cid": 25664, "name": "Compound_25664", "mw": 223.75 }, { "smiles": "C=CCC(CC=C)C1=CC=C(C=C1)N", "cid": 25665, "name": "Compound_25665", "mw": 187.29 }, { "smiles": "CCCCNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCCC)I)I)C(=O)O)I", "cid": 25666, "name": "Compound_25666", "mw": 1394.14 }, { "smiles": "CC1CCC2=C(C1)C=C(C=C2)C", "cid": 25667, "name": "Compound_25667", "mw": 160.26 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)CN4CCOCC4", "cid": 25668, "name": "Compound_25668", "mw": 411.57 }, { "smiles": "CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)C#N", "cid": 25669, "name": "Compound_25669", "mw": 303.32 }, { "smiles": "CCOP(=S)(OCC)SCSC(C)(C)C", "cid": 25670, "name": "Compound_25670", "mw": 288.44 }, { "smiles": "C1=C(C(=C(C(=C1I)N)I)CC(CCCC(=O)O)C(=O)O)I", "cid": 25671, "name": "Compound_25671", "mw": 628.97 }, { "smiles": "C1C[NH+](CCC1(C=O)C2=CC=CC=C2)CCC[NH3+].[Cl-].[Cl-]", "cid": 25672, "name": "Compound_25672", "mw": 319.28 }, { "smiles": "C1CN(CCC1(C=O)C2=CC=CC=C2)CCCN", "cid": 25673, "name": "Compound_25673", "mw": 246.35 }, { "smiles": "CCSCC[C@@H](C(=O)O)N", "cid": 25674, "name": "Compound_25674", "mw": 163.24 }, { "smiles": "C1CC2=CC=CC=C2C(C1C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OCC5CO5", "cid": 25675, "name": "Compound_25675", "mw": 390.91 }, { "smiles": "C[C@@]1(CC[C@@H]2C1(CC[C@H]3C2CC=C4C3(CC5=C(C4(C)C)ON=C5)C)C)O", "cid": 25676, "name": "Compound_25676", "mw": 355.52 }, { "smiles": "CCN(C1=CC=CC=C1)C(=S)S", "cid": 25678, "name": "Compound_25678", "mw": 197.33 }, { "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Dy+3]", "cid": 25679, "name": "Compound_25679", "mw": 351.6 }, { "smiles": "C1(=C(C(=C(C(=C1Br)Cl)Br)Br)Cl)Cl", "cid": 25680, "name": "Compound_25680", "mw": 418.14 }, { "smiles": "C1CN(CCN1)C2=CC(=CC=C2)Cl.Cl", "cid": 25681, "name": "Compound_25681", "mw": 233.14 }, { "smiles": "C[N+](C)(C)CCC1=C(C=CC(=C1)OC)OC.[Cl-]", "cid": 25682, "name": "Compound_25682", "mw": 259.78 }, { "smiles": "CCCCC(CC)(C(=O)OCC)C(=O)OCCN(CC)CC", "cid": 25684, "name": "Compound_25684", "mw": 315.45 }, { "smiles": "C1=CC=C(C=C1)C(CCN)C(=O)O", "cid": 25685, "name": "Compound_25685", "mw": 179.22 }, { "smiles": "CCN(C1=C(C(=C(C=C1I)I)OCC(=O)O)I)C(=O)C", "cid": 25686, "name": "Compound_25686", "mw": 614.94 }, { "smiles": "CCC(C(=O)O)OC1=C(C=C(C(=C1I)N(C)C(=O)C)I)I", "cid": 25687, "name": "Compound_25687", "mw": 628.97 }, { "smiles": "CC(=O)N(C)C1=C(C(=C(C=C1I)I)OCC(=O)O)I", "cid": 25688, "name": "Compound_25688", "mw": 600.92 }, { "smiles": "C1=CC(=CC=C1N)OC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)OC4=CC=C(C=C4)N", "cid": 25689, "name": "Compound_25689", "mw": 432.5 }, { "smiles": "CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)CN4CCOCC4)N(C)C", "cid": 25690, "name": "Compound_25690", "mw": 411.57 }, { "smiles": "CC[N+](C)(CC)CC(=O)NC1=CC(=C(C=C1)C(=O)OC)O.[I-]", "cid": 25692, "name": "Compound_25692", "mw": 422.26 }, { "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I.CNCC(C(C(C(CO)O)O)O)O", "cid": 25694, "name": "Compound_25694", "mw": 809.13 }, { "smiles": "CCC(CC[NH+](C)C)(C1=CC=CC=C1)OC(=O)COC2=CC=CC=C2.[Cl-]", "cid": 25695, "name": "Compound_25695", "mw": 377.91 }, { "smiles": "CCC(CCN(C)C)(C1=CC=CC=C1)OC(=O)COC2=CC=CC=C2", "cid": 25696, "name": "Compound_25696", "mw": 341.45 }, { "smiles": "COC1=CC=C(C=C1)C(CC=C)CC=C", "cid": 25697, "name": "Compound_25697", "mw": 202.3 }, { "smiles": "C[Si]1(O[Si](O[Si]2(CC3=CC=CC4=C3C2=CC=C4)O[Si](O1)(C)C)(C)C)C", "cid": 25698, "name": "Compound_25698", "mw": 406.74 }, { "smiles": "C(CC(=O)O)CS", "cid": 25700, "name": "Compound_25700", "mw": 120.17 }, { "smiles": "C(C(C(=O)O)N)S(=O)(=O)O", "cid": 25701, "name": "Compound_25701", "mw": 169.16 }, { "smiles": "CC12CC[C@H]3C([C@@H]1CC[C@@H]2OC(=O)CCCCCCCCC=C)CCC4=CC(=O)C=CC34C", "cid": 25702, "name": "Compound_25702", "mw": 452.68 }, { "smiles": "C1CN(CCN1CCO)C(=S)SSC(=S)N2CCN(CC2)CCO", "cid": 25703, "name": "Compound_25703", "mw": 410.66 }, { "smiles": "COP(=O)(OC)OC(=CBr)C1=C(C=C(C=C1)Cl)Cl", "cid": 25704, "name": "Compound_25704", "mw": 375.97 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC=N2)NC3=CC=CC=C3", "cid": 25705, "name": "Compound_25705", "mw": 263.3 }, { "smiles": "CCCCCOC(=O)C1=CC=C(C=C1)N", "cid": 25706, "name": "Compound_25706", "mw": 207.27 }, { "smiles": "CC(=O)NC1C(C(C(OC1OC2=CC=CC=C2C(=O)O)CO)O)O", "cid": 25708, "name": "Compound_25708", "mw": 341.32 }, { "smiles": "CCC[N+](C)(C)CCCCCC[N+](C)(C)CCC.[Br-].[Br-]", "cid": 25709, "name": "Compound_25709", "mw": 418.3 }, { "smiles": "CNC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 25711, "name": "Compound_25711", "mw": 226.28 }, { "smiles": "C1=CC(=CC(=C1)NC(=O)N)C(F)(F)F", "cid": 25712, "name": "Compound_25712", "mw": 204.15 }, { "smiles": "CC(=O)N(C)O", "cid": 25713, "name": "Compound_25713", "mw": 89.09 }, { "smiles": "C1=CC=C2C=C(C(=CC2=C1)N)[N+](=O)[O-]", "cid": 25714, "name": "Compound_25714", "mw": 188.19 }, { "smiles": "CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)S(=O)(=O)N(C)C)N(C)C.CS(=O)(=O)O", "cid": 25715, "name": "Compound_25715", "mw": 487.67 }, { "smiles": "CC1=C2C=CC(OC2=C(C(=C1O)OC)OC)(C)CCCC(C)CCCC(C)CCCC(C)C", "cid": 25716, "name": "Compound_25716", "mw": 460.7 }, { "smiles": "C(C(CCl)(Cl)Cl)Cl", "cid": 25717, "name": "Compound_25717", "mw": 181.88 }, { "smiles": "CCCCCCCCCC[NH2+]CCC(C1=CC=CC=C1)(S)S.[Cl-]", "cid": 25718, "name": "Compound_25718", "mw": 376.07 }, { "smiles": "CCCCCCCCCCNCCC(C1=CC=CC=C1)(S)S", "cid": 25719, "name": "Compound_25719", "mw": 339.61 }, { "smiles": "CCCCCCCCCC[NH2+]CCC(C1=CC=C(C=C1)Cl)(S)S.[Cl-]", "cid": 25720, "name": "Compound_25720", "mw": 410.52 }, { "smiles": "CCCCCCCCCCNCCC(C1=CC=C(C=C1)Cl)(S)S", "cid": 25721, "name": "Compound_25721", "mw": 374.06 }, { "smiles": "CCCCCCCCCC[NH2+]CCCC1=C(C=C(C=C1)[N+](=O)[O-])S.[Cl-]", "cid": 25722, "name": "Compound_25722", "mw": 389.0 }, { "smiles": "CCCCCCCCCCNCCCC1=C(C=C(C=C1)[N+](=O)[O-])S", "cid": 25723, "name": "Compound_25723", "mw": 352.54 }, { "smiles": "C1CCC(C1)NNC(=O)C2=CC=NC=C2", "cid": 25724, "name": "Compound_25724", "mw": 205.26 }, { "smiles": "C1CCCC(CCC1)NNC(=O)C2=CC=NC=C2", "cid": 25725, "name": "Compound_25725", "mw": 247.34 }, { "smiles": "C[NH+]1CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O.[Cl-]", "cid": 25726, "name": "Compound_25726", "mw": 339.86 }, { "smiles": "CN1CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O", "cid": 25727, "name": "Compound_25727", "mw": 303.4 }, { "smiles": "C1CCC(CC1)[SnH](C2CCCCC2)C3CCCCC3", "cid": 25729, "name": "Compound_25729", "mw": 369.18 }, { "smiles": "C1=CC=C(C=C1)C(=O)NNC2=CC(=C(C=C2)Cl)Cl", "cid": 25730, "name": "Compound_25730", "mw": 281.14 }, { "smiles": "C[Si](C)(C)C1=CC=C(C=C1)O", "cid": 25732, "name": "Compound_25732", "mw": 166.3 }, { "smiles": "COCCCOCCCOCCCO", "cid": 25733, "name": "Compound_25733", "mw": 206.28 }, { "smiles": "CN(C)CCN1C2=CC=CC=C2NC3=CC=CC=C3C1=O", "cid": 25734, "name": "Compound_25734", "mw": 281.36 }, { "smiles": "CC1[C@@H](C(C[C@H](O1)O)O)OCC2[C@H](C(C([C@@H](O2)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C)O)OC)O", "cid": 25735, "name": "Compound_25735", "mw": 696.83 }, { "smiles": "CC(C(CCl)Cl)(Cl)Cl", "cid": 25737, "name": "Compound_25737", "mw": 195.9 }, { "smiles": "COC(=N)CCCCC(=N)OC", "cid": 25738, "name": "Compound_25738", "mw": 172.23 }, { "smiles": "C1CC1NC(=O)NC2=CC=CC=C2", "cid": 25739, "name": "Compound_25739", "mw": 176.22 }, { "smiles": "C1CCC(C1)NC(=O)NC2=CC=CC=C2", "cid": 25740, "name": "Compound_25740", "mw": 204.27 }, { "smiles": "CC1=C(C=C(C=C1)NC(=O)N)Cl", "cid": 25741, "name": "Compound_25741", "mw": 184.63 }, { "smiles": "CCN(CCO)N=O", "cid": 25742, "name": "Compound_25742", "mw": 118.14 }, { "smiles": "CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO", "cid": 25743, "name": "Compound_25743", "mw": 622.93 }, { "smiles": "CCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)O", "cid": 25745, "name": "Compound_25745", "mw": 398.56 }, { "smiles": "CCC1CCCCCCC1", "cid": 25746, "name": "Compound_25746", "mw": 140.27 }, { "smiles": "C1CS(=O)C1", "cid": 25747, "name": "Compound_25747", "mw": 90.15 }, { "smiles": "CCN1C2C1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC", "cid": 25748, "name": "Compound_25748", "mw": 362.39 }, { "smiles": "COC(C(F)(F)F)C(F)(F)F", "cid": 25749, "name": "Compound_25749", "mw": 182.06 }, { "smiles": "CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl", "cid": 25750, "name": "Compound_25750", "mw": 299.69 }, { "smiles": "CC(=O)C[N+](C)(C)CC1=CC=CC=C1.[Cl-]", "cid": 25751, "name": "Compound_25751", "mw": 227.74 }, { "smiles": "CC1=C(C(=C(C(=C1N)C)C)[N+](=O)[O-])C", "cid": 25753, "name": "Compound_25753", "mw": 194.23 }, { "smiles": "CC(CC1=CC=CC=C1)[NH2+]CCC2=CC(=C(C=C2)OC)OC.[Cl-]", "cid": 25754, "name": "Compound_25754", "mw": 335.88 }, { "smiles": "CC(CC1=CC=CC=C1)NCCC2=CC(=C(C=C2)OC)OC", "cid": 25755, "name": "Compound_25755", "mw": 299.41 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=C3C2=C(C=C4)N", "cid": 25756, "name": "Compound_25756", "mw": 217.27 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=CC(=CC2=C43)N", "cid": 25757, "name": "Compound_25757", "mw": 217.27 }, { "smiles": "C1=CC2=C3C(=C1)C4=C(C3=CC=C2)C(=CC=C4)N", "cid": 25758, "name": "Compound_25758", "mw": 217.27 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=C3C2=C(C=C4)[N+](=O)[O-]", "cid": 25759, "name": "Compound_25759", "mw": 247.25 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=CC(=CC2=C43)[N+](=O)[O-]", "cid": 25760, "name": "Compound_25760", "mw": 247.25 }, { "smiles": "C1=CC2=C3C(=C1)C4=C(C3=CC=C2)C(=CC=C4)[N+](=O)[O-]", "cid": 25761, "name": "Compound_25761", "mw": 247.25 }, { "smiles": "C1=CC2=C3C(=C1)C4=C(C3=CC=C2)C=C(C=C4)[N+](=O)[O-]", "cid": 25762, "name": "Compound_25762", "mw": 247.25 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])ON=CC2=CC(=C(C(=C2)Br)O)Br", "cid": 25763, "name": "Compound_25763", "mw": 461.02 }, { "smiles": "CN(C)C=NC1=CC=C(C=C1)Br", "cid": 25764, "name": "Compound_25764", "mw": 227.1 }, { "smiles": "CC1=C(C=CC=C1Cl)N=CN(C)C", "cid": 25765, "name": "Compound_25765", "mw": 196.68 }, { "smiles": "CC1=C(C=C(C=C1)N=CN(C)C)C", "cid": 25766, "name": "Compound_25766", "mw": 176.26 }, { "smiles": "CC1=C(C=CC(=C1)OC)N=CN(C)C", "cid": 25767, "name": "Compound_25767", "mw": 192.26 }, { "smiles": "CN1C=NC2=C1C(=S)N(C(=O)N2C)C", "cid": 25768, "name": "Compound_25768", "mw": 210.26 }, { "smiles": "C1=CC=C(C=C1)[N+]2=NOC(=C2Br)[O-]", "cid": 25769, "name": "Compound_25769", "mw": 241.04 }, { "smiles": "C[Si](C)(C)C1=CC=C(C=C1)[Si](C)(C)C", "cid": 25771, "name": "Compound_25771", "mw": 222.48 }, { "smiles": "CN1CCC(=C2C3=CC=CC=C3SC4=CC=CC=C42)CC1.C(=CC(=O)O)C(=O)O", "cid": 25773, "name": "Compound_25773", "mw": 409.51 }, { "smiles": "C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O", "cid": 25774, "name": "Compound_25774", "mw": 483.16 }, { "smiles": "COC(=O)CCC(=O)C(=O)OC", "cid": 25775, "name": "Compound_25775", "mw": 174.15 }, { "smiles": "C1=CC(=CC=C1C(=O)C(Br)Br)Br", "cid": 25776, "name": "Compound_25776", "mw": 356.84 }, { "smiles": "CC(C)OC1=C(C=CC(=C1)O)OC(=O)NC", "cid": 25777, "name": "Compound_25777", "mw": 225.24 }, { "smiles": "C1=CC(=C(C=C1Cl)NC(=O)NC2=C(C=CC(=C2)Cl)Cl)Cl", "cid": 25778, "name": "Compound_25778", "mw": 350.03 }, { "smiles": "CC[NH2+]CCOC1=C(C=CC2=C1OCCO2)CC=C.[Cl-]", "cid": 25779, "name": "Compound_25779", "mw": 299.8 }, { "smiles": "CCNCCOC1=C(C=CC2=C1OCCO2)CC=C", "cid": 25780, "name": "Compound_25780", "mw": 263.34 }, { "smiles": "C1=CC=C(C(=C1)NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl", "cid": 25784, "name": "Compound_25784", "mw": 315.59 }, { "smiles": "CC(COC(=O)C=C(C)C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3", "cid": 25785, "name": "Compound_25785", "mw": 328.36 }, { "smiles": "C1C2=CC=CC=C2NC(=O)O1", "cid": 25786, "name": "Compound_25786", "mw": 149.15 }, { "smiles": "C1C2=CC=CC=C2N(C(=O)O1)C3=CC=CC=C3", "cid": 25787, "name": "Compound_25787", "mw": 225.25 }, { "smiles": "CC1=C(C=C(N1)C2=CC=CC=C2)C(=O)C", "cid": 25788, "name": "Compound_25788", "mw": 199.25 }, { "smiles": "C[N+](C)(CCCCCC[N+](C)(C)CC1=CC=CC=C1)CC2=CC=CC=C2.[Br-].[Br-]", "cid": 25789, "name": "Compound_25789", "mw": 514.39 }, { "smiles": "CC1=NC(=CN1C)[N+](=O)[O-]", "cid": 25791, "name": "Compound_25791", "mw": 141.13 }, { "smiles": "CCOC(=O)CN1C=C(N=C1C)[N+](=O)[O-]", "cid": 25792, "name": "Compound_25792", "mw": 213.19 }, { "smiles": "CCCC(C)CCO", "cid": 25793, "name": "Compound_25793", "mw": 116.2 }, { "smiles": "CN(CN(C)[N+](=O)[O-])[N+](=O)[O-]", "cid": 25794, "name": "Compound_25794", "mw": 164.12 }, { "smiles": "C1C(O1)COCC(COCC2CO2)OCC3CO3", "cid": 25795, "name": "Compound_25795", "mw": 260.29 }, { "smiles": "C(=O)NC1=NC(=NC(=N1)N)N", "cid": 25796, "name": "Compound_25796", "mw": 154.13 }, { "smiles": "CCC1=CN=C(C=N1)CC", "cid": 25797, "name": "Compound_25797", "mw": 136.2 }, { "smiles": "CN(C)CCS.Cl", "cid": 25798, "name": "Compound_25798", "mw": 141.67 }, { "smiles": "CN(C)CCS", "cid": 25799, "name": "Compound_25799", "mw": 105.21 }, { "smiles": "CSC(C#N)NC(=O)C1=CC=CC=C1", "cid": 25800, "name": "Compound_25800", "mw": 206.27 }, { "smiles": "CS(=O)(=O)C1=CC(=C(C=C1)N)Cl", "cid": 25801, "name": "Compound_25801", "mw": 205.67 }, { "smiles": "C(C(=CCl)CCl)Cl", "cid": 25802, "name": "Compound_25802", "mw": 159.44 }, { "smiles": "CCCCOCC(CN1C(=O)C(C(=O)NC1=O)(CC)C2=CC=CC=C2)OC(=O)N", "cid": 25803, "name": "Compound_25803", "mw": 405.45 }, { "smiles": "C[N+](C)(C)CCCC(=O)OC.[Cl-]", "cid": 25804, "name": "Compound_25804", "mw": 195.69 }, { "smiles": "CCCCCN(C)N=O", "cid": 25805, "name": "Compound_25805", "mw": 130.19 }, { "smiles": "CN(CCN(C)N=O)N=O", "cid": 25806, "name": "Compound_25806", "mw": 146.15 }, { "smiles": "CCN(C=C)N=O", "cid": 25807, "name": "Compound_25807", "mw": 100.12 }, { "smiles": "CCOC(=O)N1CCN(CC1)N=O", "cid": 25808, "name": "Compound_25808", "mw": 187.2 }, { "smiles": "CC(=O)OCCN(CCOC(=O)C)N=O", "cid": 25809, "name": "Compound_25809", "mw": 218.21 }, { "smiles": "CN(C1CCS(=O)(=O)C1)N=O", "cid": 25810, "name": "Compound_25810", "mw": 178.21 }, { "smiles": "CN(CC(=O)O)N=O", "cid": 25811, "name": "Compound_25811", "mw": 118.09 }, { "smiles": "CCCCCCC#CC(OC)OC", "cid": 25812, "name": "Compound_25812", "mw": 184.28 }, { "smiles": "C1=CC=C2C(=C1)N=NN2CCOC(=O)N", "cid": 25813, "name": "Compound_25813", "mw": 206.2 }, { "smiles": "CN(C)C1=CC2=C(C=C1)C3=CC=CC=C3C2", "cid": 25814, "name": "Compound_25814", "mw": 209.29 }, { "smiles": "CC(=O)NCCSP(=S)(OC)OC", "cid": 25815, "name": "Compound_25815", "mw": 243.29 }, { "smiles": "CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)N", "cid": 25816, "name": "Compound_25816", "mw": 283.24 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)[C@@H](CO)C3=CC=CC=C3", "cid": 25817, "name": "Compound_25817", "mw": 289.38 }, { "smiles": "C1=CC(=CC=C1SC2=NC(=NC(=N2)SC3=CC=C(C=C3)Cl)SC4=CC=C(C=C4)Cl)Cl", "cid": 25818, "name": "Compound_25818", "mw": 508.91 }, { "smiles": "CC1=CC=C(C=C1)SC2=NC(=NC(=N2)SC3=CC=C(C=C3)C)SC4=CC=C(C=C4)C", "cid": 25819, "name": "Compound_25819", "mw": 447.65 }, { "smiles": "C[Si](C)(C)O[Si](C)(C1=CC=CC=C1)O[Si](C)(C2=CC=CC=C2)O[Si](C)(C)C", "cid": 25820, "name": "Compound_25820", "mw": 434.83 }, { "smiles": "C[Si](C)(C)O[Si](C)(C1=CC=CC=C1)O[Si](C)(C2=CC=CC=C2)O[Si](C)(C3=CC=CC=C3)O[Si](C)(C4=CC=CC=C4)O[Si](C)(C)C", "cid": 25821, "name": "Compound_25821", "mw": 707.29 }, { "smiles": "C=COP(=O)(CCl)CCl", "cid": 25822, "name": "Compound_25822", "mw": 188.98 }, { "smiles": "CC(CCC(C)Cl)Cl", "cid": 25823, "name": "Compound_25823", "mw": 155.07 }, { "smiles": "C1=NN=C(S1)CCN", "cid": 25824, "name": "Compound_25824", "mw": 129.19 }, { "smiles": "CCCCCCCCCCCCO[N+](=O)[O-]", "cid": 25825, "name": "Compound_25825", "mw": 231.34 }, { "smiles": "CC[Hg].CC[Hg+].[SH-]", "cid": 25826, "name": "Compound_25826", "mw": 492.38 }, { "smiles": "C1CN1C(=O)NC2=CC=CC=C2", "cid": 25827, "name": "Compound_25827", "mw": 162.19 }, { "smiles": "CNC(=O)N1CC1", "cid": 25828, "name": "Compound_25828", "mw": 100.12 }, { "smiles": "CC(C=C(Cl)Cl)Cl", "cid": 25829, "name": "Compound_25829", "mw": 159.44 }, { "smiles": "C(CN=C(N)N)N=C(N)N", "cid": 25831, "name": "Compound_25831", "mw": 144.18 }, { "smiles": "CCCCCC(=O)O.C1CCC(CC1)NC2CCCCC2", "cid": 25832, "name": "Compound_25832", "mw": 297.48 }, { "smiles": "CCC=CC#N", "cid": 25833, "name": "Compound_25833", "mw": 81.12 }, { "smiles": "CCOP(=O)(OCC)SCC1=CC=CC=C1", "cid": 25834, "name": "Compound_25834", "mw": 260.3 }, { "smiles": "CCCCCCCC(C)CCCCC", "cid": 25835, "name": "Compound_25835", "mw": 198.39 }, { "smiles": "CCCCCCOC(=O)CSC#N", "cid": 25836, "name": "Compound_25836", "mw": 201.29 }, { "smiles": "C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](O[C@@H]([C@H]([C@H]2O)O)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=COC(=O)C=C7)C)C=O)CO)O)O)O", "cid": 25838, "name": "Compound_25838", "mw": 724.8 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])Br)N", "cid": 25840, "name": "Compound_25840", "mw": 217.02 }, { "smiles": "C(C#N)C1=NC(=NC(=N1)N)N", "cid": 25841, "name": "Compound_25841", "mw": 150.14 }, { "smiles": "CCCC[Pb](CCCC)(CCCC)Cl", "cid": 25842, "name": "Compound_25842", "mw": 414.0 }, { "smiles": "CC1=C(C=CC(=C1)OP(=S)(OC)OC)N", "cid": 25843, "name": "Compound_25843", "mw": 247.26 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Cr+2]", "cid": 25845, "name": "Compound_25845", "mw": 614.92 }, { "smiles": "C1CCC(CC1)NC(=O)N2CC2", "cid": 25846, "name": "Compound_25846", "mw": 168.24 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2C=O)C=CC5=CC=CC(=C54)C=C3", "cid": 25847, "name": "Compound_25847", "mw": 280.33 }, { "smiles": "CC1CCCCC1(C2=CC=CC=C2C)OCC[NH+](C)C.[Cl-]", "cid": 25848, "name": "Compound_25848", "mw": 311.9 }, { "smiles": "CC1CCCCC1(C2=CC=CC=C2C)OCCN(C)C", "cid": 25849, "name": "Compound_25849", "mw": 275.44 }, { "smiles": "CCC1CCCCC1(C2=CC=CC=C2C)OCC[NH+](C)C.[Cl-]", "cid": 25850, "name": "Compound_25850", "mw": 325.92 }, { "smiles": "CCC1CCCCC1(C2=CC=CC=C2C)OCCN(C)C", "cid": 25851, "name": "Compound_25851", "mw": 289.46 }, { "smiles": "CCC1CCCCC1(C2=CC=CC=C2CC)OCC[NH+](C)C.[Cl-]", "cid": 25852, "name": "Compound_25852", "mw": 339.95 }, { "smiles": "CCC1CCCCC1(C2=CC=CC=C2CC)OCCN(C)C", "cid": 25853, "name": "Compound_25853", "mw": 303.49 }, { "smiles": "CC1CCCCC1(C2=CC=CC=C2C(C)C)OCC[NH+](C)C.[Cl-]", "cid": 25854, "name": "Compound_25854", "mw": 339.95 }, { "smiles": "CC1CCCCC1(C2=CC=CC=C2C(C)C)OCCN(C)C", "cid": 25855, "name": "Compound_25855", "mw": 303.49 }, { "smiles": "CCC1CCCCC1(C2=CC=CC=C2C(C)C)OCC[NH+](C)C.[Cl-]", "cid": 25856, "name": "Compound_25856", "mw": 353.98 }, { "smiles": "CCC1CCCCC1(C2=CC=CC=C2C(C)C)OCCN(C)C", "cid": 25857, "name": "Compound_25857", "mw": 317.52 }, { "smiles": "CC(C)C1CCCCC1(C2=CC=CC=C2C(C)C)OCC[NH+](C)C.[Cl-]", "cid": 25858, "name": "Compound_25858", "mw": 368.01 }, { "smiles": "CC(C)C1CCCCC1(C2=CC=CC=C2C(C)C)OCCN(C)C", "cid": 25859, "name": "Compound_25859", "mw": 331.54 }, { "smiles": "CC(=C)C(=O)OCOCC=O", "cid": 25860, "name": "Compound_25860", "mw": 158.15 }, { "smiles": "C1=CC=C(C(=C1)C(=O)C=CC2=CC=C(C=C2)O)O", "cid": 25861, "name": "Compound_25861", "mw": 240.26 }, { "smiles": "COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O", "cid": 25862, "name": "Compound_25862", "mw": 286.28 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)S(=O)(=O)O)NC5=NC(=NC(=N5)Cl)Cl)S(=O)(=O)O)N", "cid": 25863, "name": "Compound_25863", "mw": 637.44 }, { "smiles": "CCCCCC(C)NC1CC1", "cid": 25864, "name": "Compound_25864", "mw": 155.28 }, { "smiles": "CCCCCC(C)N(C)C1CC1", "cid": 25865, "name": "Compound_25865", "mw": 169.31 }, { "smiles": "C1CC1NCC2=CC=CC=C2", "cid": 25866, "name": "Compound_25866", "mw": 147.22 }, { "smiles": "CN(C)C=NCCCCCCN=CN(C)C", "cid": 25867, "name": "Compound_25867", "mw": 226.37 }, { "smiles": "C(CCO)CN", "cid": 25868, "name": "Compound_25868", "mw": 89.14 }, { "smiles": "CCCC(C(C)N)O", "cid": 25869, "name": "Compound_25869", "mw": 117.19 }, { "smiles": "CN(C)CCCC(CCCN(C)C)(C#N)C1=CC=CC2=CC=CC=C21", "cid": 25870, "name": "Compound_25870", "mw": 337.51 }, { "smiles": "CCN(CC)CCCC(CCCN(CC)CC)(C#N)C1=CC=CC2=CC=CC=C21", "cid": 25871, "name": "Compound_25871", "mw": 393.62 }, { "smiles": "C1CCN(C1)CCCC(C#N)C2=CC=CC3=CC=CC=C32", "cid": 25872, "name": "Compound_25872", "mw": 278.4 }, { "smiles": "C1CCN(CC1)CCCC(C#N)C2=CC=CC3=CC=CC=C32", "cid": 25873, "name": "Compound_25873", "mw": 292.43 }, { "smiles": "CC(C)C(CCCN1CCCCC1)(C#N)C2=CC=CC3=CC=CC=C32", "cid": 25874, "name": "Compound_25874", "mw": 334.51 }, { "smiles": "C1COCCN1CCCC(C#N)C2=CC=CC3=CC=CC=C32", "cid": 25875, "name": "Compound_25875", "mw": 294.4 }, { "smiles": "CC(C)C(CCCN1CCOCC1)(C#N)C2=CC=CC3=CC=CC=C32", "cid": 25876, "name": "Compound_25876", "mw": 336.48 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=CC=C1SC)SC.[Cl-]", "cid": 25877, "name": "Compound_25877", "mw": 334.94 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=CC=C1SC)SC", "cid": 25878, "name": "Compound_25878", "mw": 298.48 }, { "smiles": "C[C@]12CCC3C([C@]1(CCC2C4=CC(=O)OC4)O)CCC5=CC(=O)C=C[C@]35C", "cid": 25880, "name": "Compound_25880", "mw": 368.47 }, { "smiles": "C1CC(C1)[NH2+]CC(=O)C2=CC(=C(C=C2)O)O.[Cl-]", "cid": 25881, "name": "Compound_25881", "mw": 257.72 }, { "smiles": "C1CC(C1)NCC(=O)C2=CC(=C(C=C2)O)O", "cid": 25882, "name": "Compound_25882", "mw": 221.26 }, { "smiles": "CCCCCCCCCCCCCCCCCCNC(C)C", "cid": 25883, "name": "Compound_25883", "mw": 311.6 }, { "smiles": "CC1=CC=C(C=C1)CN=C(N)N", "cid": 25884, "name": "Compound_25884", "mw": 163.22 }, { "smiles": "COC1=C(C=C(C=C1)CCN=C(N)N)OC", "cid": 25886, "name": "Compound_25886", "mw": 223.28 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)CC#N", "cid": 25887, "name": "Compound_25887", "mw": 207.23 }, { "smiles": "C1CCC2=C(C1)C=CC=C2C3=NCCN3", "cid": 25888, "name": "Compound_25888", "mw": 200.28 }, { "smiles": "CC1(N=C(N=C(N1C2=CC(=C(C=C2)Cl)Cl)N)N)C", "cid": 25889, "name": "Compound_25889", "mw": 286.17 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)O", "cid": 25890, "name": "Compound_25890", "mw": 268.31 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=C(C=C5)O)C=C3", "cid": 25891, "name": "Compound_25891", "mw": 268.31 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)O)C=C2", "cid": 25892, "name": "Compound_25892", "mw": 286.33 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(=C5)O)C=C2", "cid": 25893, "name": "Compound_25893", "mw": 268.31 }, { "smiles": "CC1=C2C(=C(C3=CC=CC=C13)C=O)C=CC4=CC=CC=C42", "cid": 25894, "name": "Compound_25894", "mw": 270.33 }, { "smiles": "CC1=CC2=CC3=CC=CC=C3[N+](=C2C=C1)C.COS(=O)(=O)[O-]", "cid": 25895, "name": "Compound_25895", "mw": 319.38 }, { "smiles": "C[N+]1=C2C(=CC3=CC=CC=C31)C=CC=C2N.[Cl-]", "cid": 25897, "name": "Compound_25897", "mw": 244.72 }, { "smiles": "CCCOC(=O)C(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(C)C", "cid": 25899, "name": "Compound_25899", "mw": 355.52 }, { "smiles": "CC(C)C(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)OC(C)C", "cid": 25900, "name": "Compound_25900", "mw": 355.52 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)OCC#CI", "cid": 25901, "name": "Compound_25901", "mw": 326.95 }, { "smiles": "CN1C2=CC=CC=C2N=N1", "cid": 25902, "name": "Compound_25902", "mw": 133.15 }, { "smiles": "CC[NH+](CC)CCOC1(CCCCC1)C2=CC=C(C=C2)Cl.[Cl-]", "cid": 25903, "name": "Compound_25903", "mw": 346.34 }, { "smiles": "CCN(CC)CCOC1(CCCCC1)C2=CC=C(C=C2)Cl", "cid": 25904, "name": "Compound_25904", "mw": 309.88 }, { "smiles": "C1=CC=C(C=C1)SC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O", "cid": 25905, "name": "Compound_25905", "mw": 316.38 }, { "smiles": "C1=CC=C(C=C1)SC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4C3=O", "cid": 25906, "name": "Compound_25906", "mw": 316.38 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[As]3SC(C(S3)C(=O)[O-])C(=O)[O-].[K+].[K+]", "cid": 25907, "name": "Compound_25907", "mw": 532.52 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[As]3SC(C(S3)C(=O)O)C(=O)O", "cid": 25908, "name": "Compound_25908", "mw": 456.34 }, { "smiles": "CC(C)(C[SnH](CC(C)(C)C1=CC=CC=C1)CC(C)(C)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 25910, "name": "Compound_25910", "mw": 519.36 }, { "smiles": "CCCCC(CC)CN1C(=O)C2C(C1=O)C3(CCC2(C=C3)C)C(C)C", "cid": 25911, "name": "Compound_25911", "mw": 345.53 }, { "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Br)Cl)OC", "cid": 25912, "name": "Compound_25912", "mw": 293.55 }, { "smiles": "CCCCCCCCCCCCCC=C", "cid": 25913, "name": "Compound_25913", "mw": 210.4 }, { "smiles": "CCCCNCC", "cid": 25914, "name": "Compound_25914", "mw": 101.19 }, { "smiles": "CCC1=NC=C(N=C1)C", "cid": 25915, "name": "Compound_25915", "mw": 122.17 }, { "smiles": "CCC1=NC(=CN=C1C)C", "cid": 25916, "name": "Compound_25916", "mw": 136.2 }, { "smiles": "CC(C)OC(=O)CC#N", "cid": 25917, "name": "Compound_25917", "mw": 127.14 }, { "smiles": "CC(C)COC(=O)CC#N", "cid": 25918, "name": "Compound_25918", "mw": 141.17 }, { "smiles": "C=CCOC(=O)CC#N", "cid": 25919, "name": "Compound_25919", "mw": 125.13 }, { "smiles": "CCCCCCOC(=O)CC#N", "cid": 25920, "name": "Compound_25920", "mw": 169.22 }, { "smiles": "CCCC(=N)C(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(C)C", "cid": 25921, "name": "Compound_25921", "mw": 338.54 }, { "smiles": "CCCOC1=CC=C(C=C1)CC(=O)NO", "cid": 25922, "name": "Compound_25922", "mw": 209.24 }, { "smiles": "CC(C)C1CC(C1)C(=O)O", "cid": 25923, "name": "Compound_25923", "mw": 142.2 }, { "smiles": "CCCCC[NH+](CCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCCC.[Cl-]", "cid": 25924, "name": "Compound_25924", "mw": 433.08 }, { "smiles": "CCCCCN(CCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCCC", "cid": 25925, "name": "Compound_25925", "mw": 396.62 }, { "smiles": "CN(C)C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 25926, "name": "Compound_25926", "mw": 313.4 }, { "smiles": "CN1C=C(C2=CC=CC=C21)CCN(C)C", "cid": 25927, "name": "Compound_25927", "mw": 202.3 }, { "smiles": "C[As](=S)=[As](=S)C", "cid": 25929, "name": "Compound_25929", "mw": 244.05 }, { "smiles": "CC1=CC(=NN1CC=C)C", "cid": 25930, "name": "Compound_25930", "mw": 136.2 }, { "smiles": "CCCCCCCCCCCC=NO", "cid": 25931, "name": "Compound_25931", "mw": 199.34 }, { "smiles": "C1CCC(CC1)C2=C(C=C(C(=C2)Cl)CC(=O)O)Cl", "cid": 25932, "name": "Compound_25932", "mw": 287.19 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NCCCNCCCNS(=O)(=O)C2=CC=C(C=C2)C.Cl", "cid": 25933, "name": "Compound_25933", "mw": 476.06 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NCCCNCCCNS(=O)(=O)C2=CC=C(C=C2)C", "cid": 25934, "name": "Compound_25934", "mw": 439.6 }, { "smiles": "C(COCC(=O)O)O", "cid": 25935, "name": "Compound_25935", "mw": 120.1 }, { "smiles": "C1=CC(=C(C=C1C(=O)OC2=NNC(=O)C=C2)Cl)Cl", "cid": 25936, "name": "Compound_25936", "mw": 285.09 }, { "smiles": "CC(COCC1CC2C3=CC=CC=C3C1C4=CC=CC=C24)[N+](C)(C)C.[I-]", "cid": 25937, "name": "Compound_25937", "mw": 463.4 }, { "smiles": "C1CC(OC1=O)(C2=CC=CC=C2)C(=O)N", "cid": 25939, "name": "Compound_25939", "mw": 205.21 }, { "smiles": "C1C(C(OC1=O)C2=CC=CC=C2)C(=O)N", "cid": 25940, "name": "Compound_25940", "mw": 205.21 }, { "smiles": "CCN(CC)C(=O)C1(CCC(=O)O1)C2=CC=CC=C2", "cid": 25941, "name": "Compound_25941", "mw": 261.32 }, { "smiles": "CCN(CC)C(=O)C1CC(=O)OC1C2=CC=CC=C2", "cid": 25942, "name": "Compound_25942", "mw": 261.32 }, { "smiles": "COC1=CC2=C(C=C1)OC=C2", "cid": 25943, "name": "Compound_25943", "mw": 148.16 }, { "smiles": "C[NH+](C)CCC1=CNC2=CC=CC=C21.[Cl-]", "cid": 25944, "name": "Compound_25944", "mw": 224.74 }, { "smiles": "C(CCO)CC(=O)O", "cid": 25945, "name": "Compound_25945", "mw": 118.13 }, { "smiles": "COC1=CC(=C(C=C1)CC[NH3+])C2=CC=CC=C2.[Cl-]", "cid": 25946, "name": "Compound_25946", "mw": 263.77 }, { "smiles": "COC1=CC(=C(C=C1)CCN)C2=CC=CC=C2", "cid": 25947, "name": "Compound_25947", "mw": 227.31 }, { "smiles": "CC1=CC=CC=C1C2=CC(=C(C=C2)N)C", "cid": 25948, "name": "Compound_25948", "mw": 197.28 }, { "smiles": "CC(=CC(=O)C)O.CC(=CC(=O)C)O.[Cu]", "cid": 25949, "name": "Compound_25949", "mw": 263.78 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)Cl", "cid": 25950, "name": "Compound_25950", "mw": 230.69 }, { "smiles": "C1=CC=C(C=C1)CSC(=O)C2=CC=CC=C2", "cid": 25954, "name": "Compound_25954", "mw": 228.32 }, { "smiles": "C1COC2C(O1)OCCO2", "cid": 25956, "name": "Compound_25956", "mw": 146.14 }, { "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)C(=O)C)N=C1CC3=CC=C(C=C3)OCC", "cid": 25957, "name": "Compound_25957", "mw": 393.53 }, { "smiles": "C1CCC2=C(C1)C=CC(=C2)C(=O)N", "cid": 25958, "name": "Compound_25958", "mw": 175.23 }, { "smiles": "C1=CC=C(C(=C1)C=NNC(=O)C2=CC=NC=C2)OCC(=O)O", "cid": 25961, "name": "Compound_25961", "mw": 299.29 }, { "smiles": "CC=C(C)CCl", "cid": 25964, "name": "Compound_25964", "mw": 104.58 }, { "smiles": "CCCCCCCCCCCCC(C)C1=CC=C(C=C1)S(=O)(=O)O", "cid": 25966, "name": "Compound_25966", "mw": 354.56 }, { "smiles": "C(C(C(=O)O)N)SC(=CCl)Cl", "cid": 25967, "name": "Compound_25967", "mw": 216.09 }, { "smiles": "CN(C)CCC(=O)N1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl", "cid": 25968, "name": "Compound_25968", "mw": 348.86 }, { "smiles": "C1=CC(=CC(=C1)NC2=C(C=NC=C2)C(=O)O)C(F)(F)F", "cid": 25969, "name": "Compound_25969", "mw": 282.22 }, { "smiles": "CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@@H](C)CNC(=O)CC[C@@]4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)C(=C7[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O", "cid": 25971, "name": "Compound_25971", "mw": 1272.45 }, { "smiles": "CC(C)C1=CC(=CC(=C1O)C(C)C)C(=O)O", "cid": 25972, "name": "Compound_25972", "mw": 222.28 }, { "smiles": "CN(C)C(=O)CCCCCCCC(=O)N(C)C", "cid": 25973, "name": "Compound_25973", "mw": 242.36 }, { "smiles": "CCCC(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)[NH+](CC)CC.[Cl-]", "cid": 25976, "name": "Compound_25976", "mw": 389.97 }, { "smiles": "CCCC(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)N(CC)CC", "cid": 25977, "name": "Compound_25977", "mw": 353.51 }, { "smiles": "C(C[NH-])N.C(C[NH-])N.[Cu+2]", "cid": 25978, "name": "Compound_25978", "mw": 181.73 }, { "smiles": "C[NH2+]CC1=CC=CC=C1.[Cl-]", "cid": 25979, "name": "Compound_25979", "mw": 157.64 }, { "smiles": "CC(C)CC(C)(C)C=C", "cid": 25980, "name": "Compound_25980", "mw": 126.24 }, { "smiles": "C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].[K+].[K+]", "cid": 25981, "name": "Compound_25981", "mw": 242.31 }, { "smiles": "CC(COCC(C)OC)O", "cid": 25982, "name": "Compound_25982", "mw": 148.2 }, { "smiles": "C1CC[NH+](CC1)C2CCC(CC2)C(=O)C3=CC=CC=C3.[Cl-]", "cid": 25983, "name": "Compound_25983", "mw": 307.87 }, { "smiles": "C1CCN(CC1)C2CCC(CC2)C(=O)C3=CC=CC=C3", "cid": 25984, "name": "Compound_25984", "mw": 271.4 }, { "smiles": "CC(C)(C(=NC(=O)CC1=CC=CC=C1)C2=CC=CC=C2)[NH+]3CCCCC3.[Cl-]", "cid": 25985, "name": "Compound_25985", "mw": 384.95 }, { "smiles": "CC(C)(C(=NC(=O)CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCCC3", "cid": 25986, "name": "Compound_25986", "mw": 348.49 }, { "smiles": "COP(=S)(OC)SCN1C(=O)SC(=N1)SC", "cid": 25987, "name": "Compound_25987", "mw": 318.41 }, { "smiles": "C([C@@H](C(=O)O)N[C@](CC(=O)O)(C(=O)O)N)C(=O)N", "cid": 25988, "name": "Compound_25988", "mw": 263.21 }, { "smiles": "CC(=O)N[Si](C)(C)C", "cid": 25989, "name": "Compound_25989", "mw": 131.25 }, { "smiles": "C[N+](C)(C)CCC[N+](C)(C)C.[Br-].[Br-]", "cid": 25990, "name": "Compound_25990", "mw": 320.11 }, { "smiles": "C[N+](C)(C)CCCC[N+](C)(C)C.[Br-].[Br-]", "cid": 25992, "name": "Compound_25992", "mw": 334.14 }, { "smiles": "CC[N+](C)(C)CCCC[N+](C)(C)CC.[Br-].[Br-]", "cid": 25994, "name": "Compound_25994", "mw": 362.19 }, { "smiles": "CC[N+](C)(C)CCCCC[N+](C)(C)CC.[Br-].[Br-]", "cid": 25996, "name": "Compound_25996", "mw": 376.22 }, { "smiles": "C1C(O1)COC(=O)C2=CC=CC=C2", "cid": 25998, "name": "Compound_25998", "mw": 178.19 }, { "smiles": "C=CCN1C2=CC=CC=C2OC1=O", "cid": 25999, "name": "Compound_25999", "mw": 175.19 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)O.C(CO[N+](=O)[O-])N", "cid": 26000, "name": "Compound_26000", "mw": 278.29 }, { "smiles": "C(CO[N+](=O)[O-])N", "cid": 26001, "name": "Compound_26001", "mw": 106.08 }, { "smiles": "C[N+](C)(C)CC=C.[I-]", "cid": 26005, "name": "Compound_26005", "mw": 227.09 }, { "smiles": "C[N+](C)(C)CCC=C.[I-]", "cid": 26006, "name": "Compound_26006", "mw": 241.12 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2C(=O)NC3=CC=CC=C31", "cid": 26008, "name": "Compound_26008", "mw": 295.39 }, { "smiles": "C1=CC(=CC=C1C(=O)NCC(=O)O)Cl", "cid": 26009, "name": "Compound_26009", "mw": 213.62 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)N(C)C)C3=CC=CC=C3", "cid": 26013, "name": "Compound_26013", "mw": 380.53 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)N3CCCC3)C4=CC=CC=C4", "cid": 26015, "name": "Compound_26015", "mw": 406.57 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)N3CCOCC3)C4=CC=CC=C4", "cid": 26017, "name": "Compound_26017", "mw": 422.57 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)N3CCN(CC3)C)C4=CC=CC=C4.Cl.Cl.Cl", "cid": 26018, "name": "Compound_26018", "mw": 545.0 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)N3CCN(CC3)C)C4=CC=CC=C4", "cid": 26019, "name": "Compound_26019", "mw": 435.61 }, { "smiles": "CCOC(=O)C1(CCN(CC1)C(CC2=CC=CC=C2)N3CCC(CC3)(C4=CC=CC=C4)C(=O)OCC)C5=CC=CC=C5", "cid": 26021, "name": "Compound_26021", "mw": 568.76 }, { "smiles": "CN1CCN(CC1)CCCN2C3=CC=CC=C3OC2=O.Cl.Cl", "cid": 26022, "name": "Compound_26022", "mw": 348.27 }, { "smiles": "CN1CCN(CC1)CCCN2C3=CC=CC=C3OC2=O", "cid": 26023, "name": "Compound_26023", "mw": 275.35 }, { "smiles": "CCOC1=CC=C(C=C1)SC2=[N+](C3=CC=CC=C3N2)CC[NH+]4CCCC4.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 26025, "name": "Compound_26025", "mw": 825.73 }, { "smiles": "CCOC1=CC=C(C=C1)SC2=NC3=CC=CC=C3N2CCN4CCCCC4", "cid": 26027, "name": "Compound_26027", "mw": 381.55 }, { "smiles": "CSC(C(=O)N)NC(=O)C1=CC=CC=C1", "cid": 26028, "name": "Compound_26028", "mw": 224.29 }, { "smiles": "CNC1=NC(=NC(=N1)N)N", "cid": 26029, "name": "Compound_26029", "mw": 140.15 }, { "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ho+3]", "cid": 26032, "name": "Compound_26032", "mw": 354.03 }, { "smiles": "CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C", "cid": 26033, "name": "Compound_26033", "mw": 373.37 }, { "smiles": "COC1=CC2=C(C(=C1)OC)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O", "cid": 26034, "name": "Compound_26034", "mw": 330.29 }, { "smiles": "CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)C)N(C)C", "cid": 26035, "name": "Compound_26035", "mw": 326.47 }, { "smiles": "CN1CCN(C1=S)C", "cid": 26036, "name": "Compound_26036", "mw": 130.22 }, { "smiles": "[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ni]", "cid": 26039, "name": "Compound_26039", "mw": 170.73 }, { "smiles": "C=O.C=O.C=O.C=O.C=O.[Fe]", "cid": 26040, "name": "Compound_26040", "mw": 205.97 }, { "smiles": "C1=CC=[N+](C(=C1)[S-])[O-].C1=CC=[N+](C(=C1)[S-])[O-].[Zn+2]", "cid": 26041, "name": "Compound_26041", "mw": 317.71 }, { "smiles": "CC(=NN(C)C)C1=CC=CC=C1", "cid": 26048, "name": "Compound_26048", "mw": 162.24 }, { "smiles": "CC1=CCC2C(C1)C2(C)C", "cid": 26049, "name": "Compound_26049", "mw": 136.24 }, { "smiles": "CN(C)CCOC1=CC=CC=C1", "cid": 26050, "name": "Compound_26050", "mw": 165.24 }, { "smiles": "C1=CC=C(C=C1)C2OC(P(=O)(C(O2)C3=CC=CC=C3)O)C4=CC=CC=C4", "cid": 26055, "name": "Compound_26055", "mw": 366.35 }, { "smiles": "CCC(CC)CCC(C)C", "cid": 26056, "name": "Compound_26056", "mw": 142.29 }, { "smiles": "CCCC(C)(C)C(C)(C)C", "cid": 26057, "name": "Compound_26057", "mw": 142.29 }, { "smiles": "CC(CC(C)(C)C)CC(C)(C)C", "cid": 26058, "name": "Compound_26058", "mw": 170.34 }, { "smiles": "C(CN)C(C(=O)O)O", "cid": 26062, "name": "Compound_26062", "mw": 119.12 }, { "smiles": "CC12CCCCC1(C=C(C=C2)O)C", "cid": 26067, "name": "Compound_26067", "mw": 178.28 }, { "smiles": "CC(C)(C)C1CCCCC1O", "cid": 26068, "name": "Compound_26068", "mw": 156.27 }, { "smiles": "C1[C@H]([C@@H]1[NH3+])C2=CC=CC=C2.C1[C@@H]([C@H]1[NH3+])C2=CC=CC=C2.[O-]S(=O)(=O)[O-]", "cid": 26069, "name": "Compound_26069", "mw": 364.47 }, { "smiles": "C1[C@@H]([C@H]1N)C2=CC=CC=C2", "cid": 26070, "name": "Compound_26070", "mw": 133.19 }, { "smiles": "C1COCC[NH+]1CCC(=O)C(C2=CC=CC=C2)N3C=CC=C3C(=O)C4=CC=CC=C4.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 26071, "name": "Compound_26071", "mw": 594.62 }, { "smiles": "C1COCCN1CCC(=O)C(C2=CC=CC=C2)N3C=CC=C3C(=O)C4=CC=CC=C4", "cid": 26072, "name": "Compound_26072", "mw": 402.49 }, { "smiles": "CCO[Si](C)(C)CCl", "cid": 26073, "name": "Compound_26073", "mw": 152.7 }, { "smiles": "CSC(=O)NC1=CC=CC=C1", "cid": 26074, "name": "Compound_26074", "mw": 167.23 }, { "smiles": "CC1=CC(=O)N(C(=O)N1C)C", "cid": 26075, "name": "Compound_26075", "mw": 154.17 }, { "smiles": "CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(CC)C2=CC=C(C=C2)S(=O)(=O)[O-].[K+].[K+]", "cid": 26078, "name": "Compound_26078", "mw": 474.68 }, { "smiles": "CCC(C1=CC=C(C=C1)S(=O)(=O)O)C(CC)C2=CC=C(C=C2)S(=O)(=O)O", "cid": 26079, "name": "Compound_26079", "mw": 398.5 }, { "smiles": "CCN(CC)CCOCC1=CC(=C(C(=C1)OC)OC)OC", "cid": 26081, "name": "Compound_26081", "mw": 297.4 }, { "smiles": "CC(C1=CC=CC=C1Cl)O", "cid": 26082, "name": "Compound_26082", "mw": 156.61 }, { "smiles": "CC1(C=COC1=O)C", "cid": 26083, "name": "Compound_26083", "mw": 112.13 }, { "smiles": "CN(C)CCOCC1=CC(=C(C(=C1)OC)OC)OC", "cid": 26084, "name": "Compound_26084", "mw": 269.34 }, { "smiles": "C(CO)N(CCO)N", "cid": 26086, "name": "Compound_26086", "mw": 120.15 }, { "smiles": "CCC1=CC=CC=C1C2(CCCCC2C)OCC[NH+](C)C.[Cl-]", "cid": 26087, "name": "Compound_26087", "mw": 325.92 }, { "smiles": "CCC1=CC=CC=C1C2(CCCCC2C)OCCN(C)C", "cid": 26088, "name": "Compound_26088", "mw": 289.46 }, { "smiles": "C(CN)CNCCN", "cid": 26091, "name": "Compound_26091", "mw": 117.2 }, { "smiles": "CCC(CCCN(C)C)(C#N)C1=CC=CC2=CC=CC=C21", "cid": 26092, "name": "Compound_26092", "mw": 280.42 }, { "smiles": "C1=CC=C(C=C1)C#CC=C(C#N)C#N", "cid": 26093, "name": "Compound_26093", "mw": 178.19 }, { "smiles": "CCNC1=NC(=NC(=N1)OC)N(CC)CC", "cid": 26094, "name": "Compound_26094", "mw": 225.3 }, { "smiles": "C1=CN=CC(=C1N)Br", "cid": 26095, "name": "Compound_26095", "mw": 173.01 }, { "smiles": "C1=CN=CC=C1C(=O)NCO", "cid": 26097, "name": "Compound_26097", "mw": 152.15 }, { "smiles": "CCCC1C(=O)N2C3=C(C=CC(=C3)C)N=C(N2C1=O)N(C)C", "cid": 26098, "name": "Compound_26098", "mw": 300.36 }, { "smiles": "CN(C)CCCN1C(=O)CSCC2=C1C=CC(=C2)Cl", "cid": 26099, "name": "Compound_26099", "mw": 298.84 }, { "smiles": "C[C@@]1(CCC2C1CCC3C2CC[C@@H]4C3(CS(=O)CC4)C)O", "cid": 26100, "name": "Compound_26100", "mw": 310.5 }, { "smiles": "C=C(C1CCC(=CC1)Cl)Cl", "cid": 26101, "name": "Compound_26101", "mw": 177.07 }, { "smiles": "C=C(C1CCC=C(C1)Cl)Cl", "cid": 26102, "name": "Compound_26102", "mw": 177.07 }, { "smiles": "C12=C(NC(=O)NC1=O)N=C(N2)Cl", "cid": 26103, "name": "Compound_26103", "mw": 186.56 }, { "smiles": "C1CCC(CC1)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 26104, "name": "Compound_26104", "mw": 249.27 }, { "smiles": "COCC(CN1C=CN=C1[N+](=O)[O-])O", "cid": 26105, "name": "Compound_26105", "mw": 201.18 }, { "smiles": "C1=CN(C(=N1)[N+](=O)[O-])CC(CO)O", "cid": 26106, "name": "Compound_26106", "mw": 187.16 }, { "smiles": "CCC(CN)O", "cid": 26107, "name": "Compound_26107", "mw": 89.14 }, { "smiles": "C1=CC(=CC=C1CC2=CC=C(C=C2)N)N.Cl.Cl", "cid": 26108, "name": "Compound_26108", "mw": 271.19 }, { "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2", "cid": 26109, "name": "Compound_26109", "mw": 260.29 }, { "smiles": "CC1(C2CCC1(C(=NO)C2)C)C", "cid": 26110, "name": "Compound_26110", "mw": 167.25 }, { "smiles": "C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 26111, "name": "Compound_26111", "mw": 653.73 }, { "smiles": "C1C(O1)CC2=C(C(=CC=C2)CC3CO3)OCC4CO4", "cid": 26113, "name": "Compound_26113", "mw": 262.3 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CCNC(=O)C(CCSC)N.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 26114, "name": "Compound_26114", "mw": 471.53 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CCNC(=O)C(CCSC)N", "cid": 26115, "name": "Compound_26115", "mw": 321.45 }, { "smiles": "CCC(C)C1C(=O)NCC(=O)NC2CSC3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(C)O)C5=C(N3)C=C(C=C5)O", "cid": 26116, "name": "Compound_26116", "mw": 886.99 }, { "smiles": "C1=CC=C2C(=C1)NC(=N2)CC(=O)O", "cid": 26117, "name": "Compound_26117", "mw": 176.17 }, { "smiles": "CCN(CC)C(=S)SCNC(=O)C1=CC=CC=C1", "cid": 26119, "name": "Compound_26119", "mw": 282.43 }, { "smiles": "C1C(OC2=CC=CC=C2N1)C(=O)N", "cid": 26120, "name": "Compound_26120", "mw": 178.19 }, { "smiles": "COC(=O)N(CCCl)N=O", "cid": 26121, "name": "Compound_26121", "mw": 166.56 }, { "smiles": "CC1(C(C(C1O)(C)C)N(C)C)C", "cid": 26123, "name": "Compound_26123", "mw": 171.28 }, { "smiles": "CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1", "cid": 26124, "name": "Compound_26124", "mw": 298.3 }, { "smiles": "CN(C1=CC=CC=C1)C(=O)OC2=CC=CC=C2", "cid": 26128, "name": "Compound_26128", "mw": 227.26 }, { "smiles": "[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Na+].[Na+].[Na+].[Na+].[Fe+2]", "cid": 26129, "name": "Compound_26129", "mw": 303.91 }, { "smiles": "C1=C[N+](=CC=C1C(=O)O)[O-]", "cid": 26130, "name": "Compound_26130", "mw": 139.11 }, { "smiles": "CC1CCCN(C1)N=O", "cid": 26131, "name": "Compound_26131", "mw": 128.18 }, { "smiles": "CC(=O)C1=C(C(=C(C=C1)Cl)Cl)Cl", "cid": 26132, "name": "Compound_26132", "mw": 223.49 }, { "smiles": "CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO", "cid": 26133, "name": "Compound_26133", "mw": 432.56 }, { "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)NC)NC(=O)OC", "cid": 26134, "name": "Compound_26134", "mw": 266.3 }, { "smiles": "CC1=CC2=CC=CC=C2C(=C1)O", "cid": 26135, "name": "Compound_26135", "mw": 158.2 }, { "smiles": "C1CCN2CCCC2C1", "cid": 26136, "name": "Compound_26136", "mw": 125.21 }, { "smiles": "C1CN=C(N1)C2=CC=CC3=CC=CC=C32", "cid": 26137, "name": "Compound_26137", "mw": 196.25 }, { "smiles": "C1C(OC2=CC=CC=C2O1)C(CNCCO)O", "cid": 26138, "name": "Compound_26138", "mw": 239.27 }, { "smiles": "C1C(OC2=CC=CC=C2O1)C(CNCCCO)O", "cid": 26139, "name": "Compound_26139", "mw": 253.3 }, { "smiles": "CC(CNCC(C1COC2=CC=CC=C2O1)O)O", "cid": 26140, "name": "Compound_26140", "mw": 253.3 }, { "smiles": "COCCNCC(C1COC2=CC=CC=C2O1)O", "cid": 26141, "name": "Compound_26141", "mw": 253.3 }, { "smiles": "CN(CCOC)CC(C1COC2=CC=CC=C2O1)O", "cid": 26142, "name": "Compound_26142", "mw": 267.32 }, { "smiles": "CN(CCCOC)CC(C1COC2=CC=CC=C2O1)O", "cid": 26143, "name": "Compound_26143", "mw": 281.35 }, { "smiles": "CN(CCCCOC)CC(C1COC2=CC=CC=C2O1)O", "cid": 26144, "name": "Compound_26144", "mw": 295.38 }, { "smiles": "CC(C(C1COC2=CC=CC=C2O1)O)NCCCCOC", "cid": 26145, "name": "Compound_26145", "mw": 295.38 }, { "smiles": "CC(CNCCOC)(C1COC2=CC=CC=C2O1)O", "cid": 26146, "name": "Compound_26146", "mw": 267.32 }, { "smiles": "CC(CNCCCCOC)(C1COC2=CC=CC=C2O1)O", "cid": 26147, "name": "Compound_26147", "mw": 295.38 }, { "smiles": "CC1C(OC2=CC=CC=C2O1)C(CNCCOC)O", "cid": 26148, "name": "Compound_26148", "mw": 267.32 }, { "smiles": "CC1C(OC2=CC=CC=C2O1)C(CNCCCOC)O", "cid": 26149, "name": "Compound_26149", "mw": 281.35 }, { "smiles": "CC1C(OC2=CC=CC=C2O1)C(CNCCCCOC)O", "cid": 26150, "name": "Compound_26150", "mw": 295.38 }, { "smiles": "CC1=CC(=CC=C1)C2=CC(=C(C=C2)N)C", "cid": 26151, "name": "Compound_26151", "mw": 197.28 }, { "smiles": "CCC(C1=CC=CC=C1)[NH2+]CCC(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 26152, "name": "Compound_26152", "mw": 365.95 }, { "smiles": "CCC(C1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 26153, "name": "Compound_26153", "mw": 329.49 }, { "smiles": "CC(C1=CC=CC=C1)[NH2+]CCC(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 26154, "name": "Compound_26154", "mw": 351.92 }, { "smiles": "CN(C)C(=NC1=CC(=C(C=C1)Cl)Cl)N", "cid": 26155, "name": "Compound_26155", "mw": 232.11 }, { "smiles": "CN1C(=S)CC2=CC=CC=C21", "cid": 26156, "name": "Compound_26156", "mw": 163.25 }, { "smiles": "CC1C2=CC=CC=C2N(C1=S)C", "cid": 26157, "name": "Compound_26157", "mw": 177.27 }, { "smiles": "C1CC(=CC2=CC=CC=N2)C(=O)C3=CC=CC=C31", "cid": 26160, "name": "Compound_26160", "mw": 235.29 }, { "smiles": "C1CC(=CC2=CN=CC=C2)C(=O)C3=CC=CC=C31", "cid": 26161, "name": "Compound_26161", "mw": 235.29 }, { "smiles": "CC(C)NCC(C1=CC(=C(C=C1)O)NS(=O)(=O)C)O", "cid": 26162, "name": "Compound_26162", "mw": 288.37 }, { "smiles": "CC12CCC3C(C1CCC2O)CCC45C3(CC(C(=O)C4O5)C#N)C", "cid": 26163, "name": "Compound_26163", "mw": 329.44 }, { "smiles": "C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)C2=C(C(=C(C(=C2Br)Br)Br)Br)Br", "cid": 26164, "name": "Compound_26164", "mw": 943.17 }, { "smiles": "C1CC(CCC1N=C=O)Cl", "cid": 26165, "name": "Compound_26165", "mw": 159.62 }, { "smiles": "CCCC[NH+](CCCC)CCC(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 26166, "name": "Compound_26166", "mw": 359.99 }, { "smiles": "CCCCN(CCCC)CCC(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 26167, "name": "Compound_26167", "mw": 323.52 }, { "smiles": "CC[NH+](CC)CCN(C1=CC=CC=C1)C(=O)OC2=CC=CC=C2.[Cl-]", "cid": 26168, "name": "Compound_26168", "mw": 348.87 }, { "smiles": "CCN(CC)CCN(C1=CC=CC=C1)C(=O)OC2=CC=CC=C2", "cid": 26169, "name": "Compound_26169", "mw": 312.41 }, { "smiles": "CC[NH+](CC)CCSC1=CC=C(C=C1)Cl.[Cl-]", "cid": 26170, "name": "Compound_26170", "mw": 280.26 }, { "smiles": "CCN(CC)CCSC1=CC=C(C=C1)Cl", "cid": 26171, "name": "Compound_26171", "mw": 243.8 }, { "smiles": "C1CCN(CC1)C2=NC(=NC3=CN=C(N=C32)N(CCO)CCO)N(CCO)CCO", "cid": 26172, "name": "Compound_26172", "mw": 421.5 }, { "smiles": "C1=C(C=C(C(=C1O)O)Cl)Cl", "cid": 26173, "name": "Compound_26173", "mw": 179.0 }, { "smiles": "CC(CC1=CC2=C(C=C1)OCO2)[NH3+].[Cl-]", "cid": 26174, "name": "Compound_26174", "mw": 215.68 }, { "smiles": "CC(CC1=CC2=C(C(=C1)OC)OCO2)N", "cid": 26175, "name": "Compound_26175", "mw": 209.24 }, { "smiles": "CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl", "cid": 26176, "name": "Compound_26176", "mw": 327.57 }, { "smiles": "C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl", "cid": 26177, "name": "Compound_26177", "mw": 430.91 }, { "smiles": "C=CCOC(=O)CC(=CC(=O)OCC=C)C(=O)OCC=C", "cid": 26178, "name": "Compound_26178", "mw": 294.3 }, { "smiles": "CCC(=O)C1=CC=CS1", "cid": 26179, "name": "Compound_26179", "mw": 140.21 }, { "smiles": "CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Cu+2]", "cid": 26180, "name": "Compound_26180", "mw": 360.1 }, { "smiles": "COC(=O)NC1=CC(=CC=C1)O", "cid": 26181, "name": "Compound_26181", "mw": 167.16 }, { "smiles": "CCCOC(=O)NC1=CC(=CC=C1)O", "cid": 26182, "name": "Compound_26182", "mw": 195.22 }, { "smiles": "CCCCNC(=O)OC1=CC=CC(=C1)NC(=O)OC", "cid": 26183, "name": "Compound_26183", "mw": 266.3 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)NC(=O)OC", "cid": 26184, "name": "Compound_26184", "mw": 224.22 }, { "smiles": "CCNC(=O)OC1=CC=CC(=C1)NC(=O)OC", "cid": 26185, "name": "Compound_26185", "mw": 238.24 }, { "smiles": "CC(C)OC(=O)NC1=CC(=CC=C1)OC(=O)NC", "cid": 26186, "name": "Compound_26186", "mw": 252.27 }, { "smiles": "C1CCC(CC1)P(=O)(C2CCCCC2)C3CCCCC3", "cid": 26187, "name": "Compound_26187", "mw": 296.44 }, { "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=C[NH+]=CC=C2.[Cl-]", "cid": 26189, "name": "Compound_26189", "mw": 278.78 }, { "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=CN=CC=C2", "cid": 26190, "name": "Compound_26190", "mw": 242.32 }, { "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]CC2=CC=NC=C2.[Cl-]", "cid": 26191, "name": "Compound_26191", "mw": 278.78 }, { "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=CC=NC=C2", "cid": 26192, "name": "Compound_26192", "mw": 242.32 }, { "smiles": "C[NH+]1CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]", "cid": 26193, "name": "Compound_26193", "mw": 347.84 }, { "smiles": "CN1CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 26194, "name": "Compound_26194", "mw": 311.38 }, { "smiles": "CCOC(=O)N(Cl)Cl", "cid": 26195, "name": "Compound_26195", "mw": 157.98 }, { "smiles": "CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C=CC34C)Cl)C)OC(=O)C", "cid": 26196, "name": "Compound_26196", "mw": 402.92 }, { "smiles": "CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC", "cid": 26197, "name": "Compound_26197", "mw": 677.94 }, { "smiles": "C1=CC=C(C=C1)C(C(C2=CC=CC=C2)(Cl)Cl)(Cl)Cl", "cid": 26199, "name": "Compound_26199", "mw": 320.05 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)C(Cl)(Cl)Cl", "cid": 26200, "name": "Compound_26200", "mw": 308.98 }, { "smiles": "CCC1=NC(=NC(=N1)Cl)C2=CC=CC=C2", "cid": 26201, "name": "Compound_26201", "mw": 219.68 }, { "smiles": "CSC1=NC(=NC(=N1)Cl)Cl", "cid": 26202, "name": "Compound_26202", "mw": 196.06 }, { "smiles": "CSC1=NC(=NC(=N1)C2=CC=CC=C2)Cl", "cid": 26203, "name": "Compound_26203", "mw": 237.72 }, { "smiles": "CC(C)CC(=O)C(=O)C", "cid": 26204, "name": "Compound_26204", "mw": 128.17 }, { "smiles": "CC1=C(C2=C(N1C3=CC=CC=C3)C=CC(=C2)OC)C[NH+](C)C.[Cl-]", "cid": 26205, "name": "Compound_26205", "mw": 330.86 }, { "smiles": "CC1=C(C2=C(N1C3=CC=CC=C3)C=CC(=C2)OC)CN(C)C", "cid": 26206, "name": "Compound_26206", "mw": 294.4 }, { "smiles": "CC1=CC=CC=C1N2C(=C(C3=C2C=CC(=C3)OC)C[NH+](C)C)C.[Cl-]", "cid": 26207, "name": "Compound_26207", "mw": 344.89 }, { "smiles": "CC1=CC=CC=C1N2C(=C(C3=C2C=CC(=C3)OC)CN(C)C)C", "cid": 26208, "name": "Compound_26208", "mw": 308.43 }, { "smiles": "CC1=C(C2=C(N1C3=CC=C(C=C3)OC)C=CC(=C2)OC)C[NH+](C)C.[Cl-]", "cid": 26209, "name": "Compound_26209", "mw": 360.89 }, { "smiles": "CC1=C(C2=C(N1C3=CC=C(C=C3)OC)C=CC(=C2)OC)CN(C)C", "cid": 26210, "name": "Compound_26210", "mw": 324.42 }, { "smiles": "CCN(CC)C(=S)P(=O)(N(CC)CC)N(CC)CC", "cid": 26211, "name": "Compound_26211", "mw": 307.44 }, { "smiles": "CC1=C2C(=CC=C1)C(=CN2)CN(C)C", "cid": 26214, "name": "Compound_26214", "mw": 188.27 }, { "smiles": "CCC(=O)N(C1=CC=CC=N1)C(C)CN2CCCCC2.C(=CC(=O)O)C(=O)O", "cid": 26215, "name": "Compound_26215", "mw": 391.47 }, { "smiles": "CCC(=O)N(C1=CC=CC=N1)C(C)CN2CCCCC2", "cid": 26216, "name": "Compound_26216", "mw": 275.4 }, { "smiles": "C1=CC=C(C=C1)C(=O)N2C(C=CC3=CC=CC=C32)C#N", "cid": 26219, "name": "Compound_26219", "mw": 260.3 }, { "smiles": "CCCCCCCCOC1=C(C=C(C=C1)N)NC(=O)C", "cid": 26220, "name": "Compound_26220", "mw": 278.4 }, { "smiles": "CCCCCCCCOC1=C(C=C(C=C1)N)C#N", "cid": 26221, "name": "Compound_26221", "mw": 246.35 }, { "smiles": "CCCCCCCCOC1=C(C=C(C=C1)[NH3+])C(=O)C.[Cl-]", "cid": 26222, "name": "Compound_26222", "mw": 299.84 }, { "smiles": "CCCCCCCCOC1=C(C=C(C=C1)N)C(=O)C", "cid": 26223, "name": "Compound_26223", "mw": 263.38 }, { "smiles": "C(CCC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)N)I)CC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)N)I", "cid": 26225, "name": "Compound_26225", "mw": 1225.81 }, { "smiles": "C1CCC(C1)NCC(C2=CC(=C(C=C2)O)O)O", "cid": 26226, "name": "Compound_26226", "mw": 237.3 }, { "smiles": "CCC(C(C1=CC(=C(C=C1)O)O)O)NC2CCCC2", "cid": 26227, "name": "Compound_26227", "mw": 265.35 }, { "smiles": "C1=CC(=CC=C1OCC(=O)O)Cl", "cid": 26229, "name": "Compound_26229", "mw": 186.59 }, { "smiles": "CCSC1=NC(=NC(=N1)Cl)Cl", "cid": 26230, "name": "Compound_26230", "mw": 210.09 }, { "smiles": "CC1=CC=C(C=C1)SC2=NC(=NC(=N2)Cl)Cl", "cid": 26232, "name": "Compound_26232", "mw": 272.16 }, { "smiles": "CCN(CC)C(=S)SC1=NC(=NC(=N1)Cl)Cl", "cid": 26233, "name": "Compound_26233", "mw": 297.24 }, { "smiles": "CCN(CC)C(=S)SC1=NC(=NC(=N1)OC)Cl", "cid": 26234, "name": "Compound_26234", "mw": 292.82 }, { "smiles": "CCN(CC)C(=S)SC1=NC(=NC(=N1)C2=CC=CC=C2)Cl", "cid": 26235, "name": "Compound_26235", "mw": 338.89 }, { "smiles": "CCCCCCCCCOC1=C(C=C(C=C1)N)OC", "cid": 26236, "name": "Compound_26236", "mw": 265.4 }, { "smiles": "CCCCOC1=C(C=C(C=C1)N)C(=O)O", "cid": 26237, "name": "Compound_26237", "mw": 209.24 }, { "smiles": "CCCCCOC1=C(C=C(C=C1)N)C(=O)O", "cid": 26238, "name": "Compound_26238", "mw": 223.27 }, { "smiles": "CCCCCCCOC1=C(C=C(C=C1)N)C(=O)O", "cid": 26239, "name": "Compound_26239", "mw": 251.33 }, { "smiles": "CCCCCCCCOC1=C(C=C(C=C1)N)C(=O)O", "cid": 26240, "name": "Compound_26240", "mw": 265.35 }, { "smiles": "CCCCCCCCCOC1=C(C=C(C=C1)N)C(=O)O", "cid": 26241, "name": "Compound_26241", "mw": 279.38 }, { "smiles": "CCCCCCCCCCOC1=C(C=C(C=C1)N)C(=O)O", "cid": 26242, "name": "Compound_26242", "mw": 293.41 }, { "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCOC3=C(C=C(C=C3)N)C(=O)O", "cid": 26243, "name": "Compound_26243", "mw": 368.39 }, { "smiles": "CCCCCCCCOC1=C(C=C(C=C1)[NH3+])C(=O)NCC(=O)O.[Cl-]", "cid": 26244, "name": "Compound_26244", "mw": 358.87 }, { "smiles": "CCCCCCCCOC1=C(C=C(C=C1)N)C(=O)NCC(=O)O", "cid": 26245, "name": "Compound_26245", "mw": 322.41 }, { "smiles": "CCCCCCCCOC1=C(C=C(C=C1)N)Cl", "cid": 26246, "name": "Compound_26246", "mw": 255.79 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)F", "cid": 26247, "name": "Compound_26247", "mw": 302.09 }, { "smiles": "CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3OC(=O)C)C(=O)O", "cid": 26248, "name": "Compound_26248", "mw": 368.3 }, { "smiles": "C1=CC(=CC=C1C(F)(F)F)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 26249, "name": "Compound_26249", "mw": 327.22 }, { "smiles": "[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[K+].[K+].[K+].[Fe+3]", "cid": 26250, "name": "Compound_26250", "mw": 329.25 }, { "smiles": "CC(=C1CCCCC1=O)C", "cid": 26252, "name": "Compound_26252", "mw": 138.21 }, { "smiles": "CCN(CC)C(=S)C(=S)N(CC)CC", "cid": 26253, "name": "Compound_26253", "mw": 232.42 }, { "smiles": "CCCCCC(=O)C(=O)CCCCC", "cid": 26257, "name": "Compound_26257", "mw": 198.31 }, { "smiles": "CC(C)NCC(C1=C2C=CC=NC2=C(C=C1)O)O", "cid": 26258, "name": "Compound_26258", "mw": 246.31 }, { "smiles": "CC(C)OC1CC1(Cl)Cl", "cid": 26261, "name": "Compound_26261", "mw": 169.05 }, { "smiles": "CCCOC1CC1(Cl)Cl", "cid": 26262, "name": "Compound_26262", "mw": 169.05 }, { "smiles": "CCCCOC1CC1(Cl)Cl", "cid": 26263, "name": "Compound_26263", "mw": 183.08 }, { "smiles": "C1=CC=C(C(=C1)C(=O)N2C3=CC=CC=C3OC2=O)Cl", "cid": 26269, "name": "Compound_26269", "mw": 273.67 }, { "smiles": "CN(C)C(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F", "cid": 26270, "name": "Compound_26270", "mw": 508.61 }, { "smiles": "CNC(=O)OC1=CC=CC2=C1OCCO2", "cid": 26272, "name": "Compound_26272", "mw": 209.2 }, { "smiles": "CNC(=O)OC1=CC=C(C=C1)CC#N", "cid": 26273, "name": "Compound_26273", "mw": 190.2 }, { "smiles": "CC(C)(C)NC(=O)OC1=CC=CC(=C1)NC(=O)OC", "cid": 26274, "name": "Compound_26274", "mw": 266.3 }, { "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=NC3=CC=CC=C3C=C2", "cid": 26276, "name": "Compound_26276", "mw": 292.38 }, { "smiles": "C1CC[NH+](CC1)C2(CC[NH+](CC2)CC3=CC=CC=C3)C4=CC=CC=C4.[Cl-].[Cl-]", "cid": 26277, "name": "Compound_26277", "mw": 407.43 }, { "smiles": "C1CCN(CC1)C2(CCN(CC2)CC3=CC=CC=C3)C4=CC=CC=C4", "cid": 26278, "name": "Compound_26278", "mw": 334.51 }, { "smiles": "CC1=C(NC2=C1C=CC(=C2)[N+](=O)[O-])C", "cid": 26279, "name": "Compound_26279", "mw": 190.2 }, { "smiles": "CCC(=CCCC(=CC(=O)OC)C)CCC1C(O1)(C)CC", "cid": 26280, "name": "Compound_26280", "mw": 294.44 }, { "smiles": "C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl)C(=O)N.Cl.Cl", "cid": 26281, "name": "Compound_26281", "mw": 558.02 }, { "smiles": "C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl)C(=O)N", "cid": 26282, "name": "Compound_26282", "mw": 485.1 }, { "smiles": "CC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)(C(=O)N)N5CCCCC5.Cl.Cl", "cid": 26283, "name": "Compound_26283", "mw": 537.6 }, { "smiles": "CC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)(C(=O)N)N5CCCCC5", "cid": 26284, "name": "Compound_26284", "mw": 464.68 }, { "smiles": "CCC(=O)NC1=NC=C(S1)Cl", "cid": 26285, "name": "Compound_26285", "mw": 190.65 }, { "smiles": "CC(C)C1=CC=C(C=C1)C#N", "cid": 26289, "name": "Compound_26289", "mw": 145.2 }, { "smiles": "C1C[NH2+]C(C2=CC=CC=C2C[NH2+]1)C3=CC=C(C=C3)Cl.[Cl-].[Cl-]", "cid": 26290, "name": "Compound_26290", "mw": 345.7 }, { "smiles": "C1CNC(C2=CC=CC=C2CN1)C3=CC=C(C=C3)Cl", "cid": 26291, "name": "Compound_26291", "mw": 272.78 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)OP(=O)(O)O", "cid": 26292, "name": "Compound_26292", "mw": 213.13 }, { "smiles": "C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)F)F)N", "cid": 26294, "name": "Compound_26294", "mw": 234.25 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=CC(=C2)CO", "cid": 26295, "name": "Compound_26295", "mw": 200.24 }, { "smiles": "CC(=O)OCC(=O)Cl", "cid": 26297, "name": "Compound_26297", "mw": 136.53 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC(C)CN(C)C", "cid": 26298, "name": "Compound_26298", "mw": 341.45 }, { "smiles": "CC(C)[C@@H]1CCCC(=C)C1", "cid": 26299, "name": "Compound_26299", "mw": 138.25 }, { "smiles": "CC(=C)[C@@H]1CCCC(=C)C1", "cid": 26300, "name": "Compound_26300", "mw": 136.24 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)Cl)OC3=CC=CC=C3", "cid": 26301, "name": "Compound_26301", "mw": 298.73 }, { "smiles": "CCCCOC1=NC(=NC(=N1)Cl)Cl", "cid": 26302, "name": "Compound_26302", "mw": 222.08 }, { "smiles": "CC1=CC=C(C=C1)OC2=NC(=NC(=N2)Cl)Cl", "cid": 26303, "name": "Compound_26303", "mw": 256.09 }, { "smiles": "CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O", "cid": 26305, "name": "Compound_26305", "mw": 246.26 }, { "smiles": "CCCOC1=C(C=C(C=C1)N)C(=O)O", "cid": 26306, "name": "Compound_26306", "mw": 195.22 }, { "smiles": "CCCCCCOC1=C(C=C(C=C1)N)C(=O)O", "cid": 26307, "name": "Compound_26307", "mw": 237.3 }, { "smiles": "COC(=O)C1=C(C=CC(=C1)N)OCCCCC[NH+]2C(=O)C3=CC=CC=C3C2=O.[Cl-]", "cid": 26308, "name": "Compound_26308", "mw": 418.88 }, { "smiles": "COC(=O)C1=C(C=CC(=C1)N)OCCCCCN2C(=O)C3=CC=CC=C3C2=O", "cid": 26309, "name": "Compound_26309", "mw": 382.42 }, { "smiles": "C(CCC(=O)N(CCCl)N=O)CC(=O)N(CCCl)N=O", "cid": 26310, "name": "Compound_26310", "mw": 327.17 }, { "smiles": "CN(C(=O)NC(=O)N)N=O", "cid": 26311, "name": "Compound_26311", "mw": 146.11 }, { "smiles": "CC1(CC(=O)OC1)C", "cid": 26312, "name": "Compound_26312", "mw": 114.14 }, { "smiles": "CCC1(CC(=O)N(C1=O)C)C", "cid": 26313, "name": "Compound_26313", "mw": 155.2 }, { "smiles": "CN(CCO)C1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)N(C)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-])NC6=CC=CC=C6.[Na+].[Na+]", "cid": 26314, "name": "Compound_26314", "mw": 900.91 }, { "smiles": "CN(CCO)C1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)N(C)CCO)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=CC=C6", "cid": 26315, "name": "Compound_26315", "mw": 856.95 }, { "smiles": "CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 26316, "name": "Compound_26316", "mw": 287.41 }, { "smiles": "CC1=CNC(=O)N1C2=CC=C(C=C2)F", "cid": 26317, "name": "Compound_26317", "mw": 192.19 }, { "smiles": "CC1=CCCC(=C)C2CC(C2CC1)(C)C", "cid": 26318, "name": "Compound_26318", "mw": 204.36 }, { "smiles": "CN(C)C1=NC(=NC(=N1)Cl)OC", "cid": 26319, "name": "Compound_26319", "mw": 188.62 }, { "smiles": "COC1=NC(=NC(=N1)NN)OC", "cid": 26320, "name": "Compound_26320", "mw": 171.16 }, { "smiles": "CC(=O)NC1=CC(=C(C=C1)O)CN(C)C", "cid": 26321, "name": "Compound_26321", "mw": 208.26 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCP1C2CCCC1CCC2", "cid": 26322, "name": "Compound_26322", "mw": 422.72 }, { "smiles": "CCCSC(=O)Cl", "cid": 26323, "name": "Compound_26323", "mw": 138.62 }, { "smiles": "CCN(CC)C(=O)C1=CC(=C(C=C1)O)OCC", "cid": 26324, "name": "Compound_26324", "mw": 237.3 }, { "smiles": "C([C@H](C(=O)O)N)[Se][Se]C[C@@H](C(=O)O)N", "cid": 26325, "name": "Compound_26325", "mw": 334.09 }, { "smiles": "CC(C)NCCCCNC(C)C", "cid": 26326, "name": "Compound_26326", "mw": 172.32 }, { "smiles": "C1=C(C=C(C=C1NC(=O)N(CCCl)N=O)NC(=O)N(CCCl)N=O)C(=O)O", "cid": 26327, "name": "Compound_26327", "mw": 421.2 }, { "smiles": "C1CC(=O)NC(=O)C1NC(=O)N(CCCl)N=O", "cid": 26328, "name": "Compound_26328", "mw": 262.65 }, { "smiles": "CCN(CC)C(C)CC(=O)NC1=CC=CC=C1", "cid": 26329, "name": "Compound_26329", "mw": 234.34 }, { "smiles": "C[C@@H]1CC2C3CCC4=CC5=C(CC4([C@]3(C(CC2([C@]1(C(=O)CO)O)C)O)F)C)C=NN5", "cid": 26330, "name": "Compound_26330", "mw": 418.51 }, { "smiles": "CCC1=NC=CN=C1", "cid": 26331, "name": "Compound_26331", "mw": 108.14 }, { "smiles": "CCC1=NC(=CN=C1)C", "cid": 26332, "name": "Compound_26332", "mw": 122.17 }, { "smiles": "CC1=NC=CN=C1CC(C)C", "cid": 26333, "name": "Compound_26333", "mw": 150.22 }, { "smiles": "CCC1=NC=C(N=C1C)C", "cid": 26334, "name": "Compound_26334", "mw": 136.2 }, { "smiles": "CC1=CN=C(C=N1)C=C", "cid": 26335, "name": "Compound_26335", "mw": 120.15 }, { "smiles": "CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Cu+2]", "cid": 26336, "name": "Compound_26336", "mw": 472.31 }, { "smiles": "C[N+](C)(CCOC1=CC=CC=C1)CC2=CC=CC=C2.[Cl-]", "cid": 26337, "name": "Compound_26337", "mw": 291.82 }, { "smiles": "CC[NH+](CCCl)C1C2=CC=CC=C2C3=CC=CC=C13.[Cl-]", "cid": 26338, "name": "Compound_26338", "mw": 308.25 }, { "smiles": "CCN(CCCl)C1C2=CC=CC=C2C3=CC=CC=C13", "cid": 26339, "name": "Compound_26339", "mw": 271.79 }, { "smiles": "CC1C=CC=C(C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)O)C", "cid": 26340, "name": "Compound_26340", "mw": 755.81 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)CC3=CN=C(N=C3N)N", "cid": 26341, "name": "Compound_26341", "mw": 244.25 }, { "smiles": "CCCCCC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O", "cid": 26343, "name": "Compound_26343", "mw": 278.35 }, { "smiles": "CCOC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl", "cid": 26345, "name": "Compound_26345", "mw": 263.7 }, { "smiles": "CCCCCC1=CC(=C(C(=C1)O)C2C=C(CC[C@H]2C(=C)C)C)O", "cid": 26346, "name": "Compound_26346", "mw": 314.47 }, { "smiles": "CC1=C(C=CC(=C1)C(CC(C)N)C2=CC=C(C=C2)O)O", "cid": 26348, "name": "Compound_26348", "mw": 271.36 }, { "smiles": "CC1CCCC(N1CCCCNC(=O)C(C2=CC=CC=C2)OC3=CC=CC=C3)C", "cid": 26349, "name": "Compound_26349", "mw": 394.56 }, { "smiles": "CN(C)CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O", "cid": 26350, "name": "Compound_26350", "mw": 283.37 }, { "smiles": "COC1=NC(=NC(=N1)NC2=CC(=C(C=C2)Cl)Cl)OC", "cid": 26351, "name": "Compound_26351", "mw": 301.13 }, { "smiles": "COC1=NC(=NC(=N1)NC2=CC(=C(C=C2Cl)Cl)Cl)OC", "cid": 26352, "name": "Compound_26352", "mw": 335.58 }, { "smiles": "C1=CC=C(C=C1)CC2=NC(=NC(=N2)CC3=CC=CC=C3)CC4=CC=CC=C4", "cid": 26353, "name": "Compound_26353", "mw": 351.45 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4", "cid": 26354, "name": "Compound_26354", "mw": 354.37 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)O.C(CO)NCCO", "cid": 26355, "name": "Compound_26355", "mw": 387.61 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2C(OC3C2OC(O3)(C)C)C4COC(O4)(C)C", "cid": 26357, "name": "Compound_26357", "mw": 414.48 }, { "smiles": "CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(C)O)C)C(C)O)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Cu+2]", "cid": 26358, "name": "Compound_26358", "mw": 660.23 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 26360, "name": "Compound_26360", "mw": 357.92 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)C(=O)OCCN(CC)CC", "cid": 26361, "name": "Compound_26361", "mw": 321.46 }, { "smiles": "CC[NH2+]CCOC1=CC=C(C=C1)C2C(CCC3=CC=CC=C23)C4=CC=C(C=C4)Cl.[Cl-]", "cid": 26362, "name": "Compound_26362", "mw": 442.43 }, { "smiles": "CCNCCOC1=CC=C(C=C1)C2C(CCC3=CC=CC=C23)C4=CC=C(C=C4)Cl", "cid": 26363, "name": "Compound_26363", "mw": 405.97 }, { "smiles": "CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Br)OCC[NH+](C)C.[Cl-]", "cid": 26365, "name": "Compound_26365", "mw": 384.75 }, { "smiles": "CCCSC1=CC=CC=C1N2CCN(CC2)CCCCCO", "cid": 26366, "name": "Compound_26366", "mw": 322.52 }, { "smiles": "CC(=O)N1CN(CN(CN(C1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 26367, "name": "Compound_26367", "mw": 293.2 }, { "smiles": "C1N(CN(CN1N=O)N=O)N=O", "cid": 26368, "name": "Compound_26368", "mw": 174.12 }, { "smiles": "CC(C)(C(C)(C1=CC(=CC=C1)Cl)O)O", "cid": 26369, "name": "Compound_26369", "mw": 214.69 }, { "smiles": "CN(C=CC=CC=[N+](C)C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 26371, "name": "Compound_26371", "mw": 312.84 }, { "smiles": "CCC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 26373, "name": "Compound_26373", "mw": 241.16 }, { "smiles": "CCCCC(C)C(C)C.CCCC(C)CC(C)C.CC(C)CC(C)C(C)C", "cid": 26374, "name": "Compound_26374", "mw": 384.78 }, { "smiles": "CCCCC(C)C(C)C", "cid": 26375, "name": "Compound_26375", "mw": 128.26 }, { "smiles": "CCN(CC)CCOC1=CC=CC=C1N2C(=CC=C2C3=CC=CC=C3)C.Cl", "cid": 26376, "name": "Compound_26376", "mw": 384.95 }, { "smiles": "CCN(CC)CCOC1=CC=CC=C1N2C(=CC=C2C3=CC=CC=C3)C", "cid": 26377, "name": "Compound_26377", "mw": 348.49 }, { "smiles": "C1=CC=C(C=C1)CNCCCN=C(N)N", "cid": 26379, "name": "Compound_26379", "mw": 206.29 }, { "smiles": "CCC1=C(NC2=CC=CC=C21)C3CCCCN3C", "cid": 26380, "name": "Compound_26380", "mw": 242.37 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)C.[Cl-]", "cid": 26381, "name": "Compound_26381", "mw": 256.78 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)C", "cid": 26382, "name": "Compound_26382", "mw": 220.32 }, { "smiles": "CCCCC1=CC2=C(C=C1OCC3=CC=CC=C3)NC=C(C2=O)C(=O)OC", "cid": 26383, "name": "Compound_26383", "mw": 365.43 }, { "smiles": "CC1=NC2=CC=CC=C2NC1=O", "cid": 26384, "name": "Compound_26384", "mw": 160.18 }, { "smiles": "CC1=C(NC2=C1C(=O)CCC2)C(=O)C", "cid": 26386, "name": "Compound_26386", "mw": 191.23 }, { "smiles": "C(C(C(=O)[O-])N)C(=O)[O-].[K+].[K+]", "cid": 26387, "name": "Compound_26387", "mw": 209.28 }, { "smiles": "CS(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)C(=O)N", "cid": 26388, "name": "Compound_26388", "mw": 445.61 }, { "smiles": "C1CN(CCN1CCC=C2C3=CC=CC=C3COC4=C2C=C(C=C4)Cl)CCO.Cl.Cl", "cid": 26389, "name": "Compound_26389", "mw": 471.86 }, { "smiles": "C1CN(CCN1CCC=C2C3=CC=CC=C3COC4=C2C=C(C=C4)Cl)CCO", "cid": 26390, "name": "Compound_26390", "mw": 398.93 }, { "smiles": "CC(=O)OC1=CC=C(C=C1)C2(C(=O)NC3=CC=CC=C3O2)C4=CC=C(C=C4)OC(=O)C", "cid": 26391, "name": "Compound_26391", "mw": 417.42 }, { "smiles": "CC1=C(C(=CC=C1)C(=O)N)O", "cid": 26392, "name": "Compound_26392", "mw": 151.16 }, { "smiles": "C1CCN(C1)CCC2=CNC3=CC=CC=C32", "cid": 26393, "name": "Compound_26393", "mw": 214.31 }, { "smiles": "CCOC1=C(C=C(C=C1)C=C2C3=CC(=C(C=C3CCN2)OCC)OCC)OCC", "cid": 26394, "name": "Compound_26394", "mw": 397.52 }, { "smiles": "CCN(CC)CCC1=CNC2=C1C=C(C=C2)O", "cid": 26395, "name": "Compound_26395", "mw": 232.33 }, { "smiles": "CC1(C(CCC(O1)(C)C=C)O)C", "cid": 26396, "name": "Compound_26396", "mw": 170.25 }, { "smiles": "CCCCCCCCCCCCCCCCC(=O)OCC", "cid": 26397, "name": "Compound_26397", "mw": 298.51 }, { "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+].[Cu]", "cid": 26402, "name": "Compound_26402", "mw": 399.75 }, { "smiles": "C1=CC=C(C=C1)C(C#N)C(=O)O", "cid": 26403, "name": "Compound_26403", "mw": 161.16 }, { "smiles": "CCCCCOC(=O)CCCCC(=O)OCCCCC", "cid": 26404, "name": "Compound_26404", "mw": 286.41 }, { "smiles": "C1CC[NH+](CC1)CC(=O)NC2=CC(=C(C=C2)C(=O)N3CCCCC3)O.[Cl-]", "cid": 26405, "name": "Compound_26405", "mw": 381.9 }, { "smiles": "C1CCN(CC1)CC(=O)NC2=CC(=C(C=C2)C(=O)N3CCCCC3)O", "cid": 26406, "name": "Compound_26406", "mw": 345.44 }, { "smiles": "C1COCC[NH+]1CC(=O)NC2=CC(=C(C=C2)C(=O)N3CCOCC3)O.[Cl-]", "cid": 26407, "name": "Compound_26407", "mw": 385.85 }, { "smiles": "C1COCCN1CC(=O)NC2=CC(=C(C=C2)C(=O)N3CCOCC3)O", "cid": 26408, "name": "Compound_26408", "mw": 349.39 }, { "smiles": "C1CCC(CC1)[NH2+]CC(=O)NC2=CC(=C(C=C2)C(=O)NC3CCCCC3)O.[Cl-]", "cid": 26409, "name": "Compound_26409", "mw": 409.96 }, { "smiles": "C1CCC(CC1)NCC(=O)NC2=CC(=C(C=C2)C(=O)NC3CCCCC3)O", "cid": 26410, "name": "Compound_26410", "mw": 373.5 }, { "smiles": "CCC(CC1=CNC2=CC=CC=C21)[NH3+].CC(=O)[O-]", "cid": 26411, "name": "Compound_26411", "mw": 248.33 }, { "smiles": "CCN(CC)CCN1C2=CC=CC=C2N=C1CC3=CC=C(C=C3)OC", "cid": 26412, "name": "Compound_26412", "mw": 337.47 }, { "smiles": "C1=C(C=C(C(=C1Cl)N)Cl)SC#N", "cid": 26413, "name": "Compound_26413", "mw": 219.1 }, { "smiles": "C[N+](C)(C)CC(=O)NC1=CC(=C(C=C1)C(=O)OC)O.[I-]", "cid": 26414, "name": "Compound_26414", "mw": 394.21 }, { "smiles": "C1CCN(C1)CCN2C3=CC=CC=C3C(=C2C4=CC=CC=C4)C5=CC=CC=C5", "cid": 26416, "name": "Compound_26416", "mw": 366.51 }, { "smiles": "C1CCN(C1)CCOC2=CC=C(C=C2)C3=C(C4=C(N3)C=CC(=C4)Cl)C5=CC=CC=C5", "cid": 26417, "name": "Compound_26417", "mw": 416.95 }, { "smiles": "C1=CC=C2C(=C1)C=C(C(=C2Br)O)C(=O)O.C1=CC2=C(C(=C1)O)N=CC=C2.[Cu]", "cid": 26418, "name": "Compound_26418", "mw": 475.79 }, { "smiles": "C1=CC=C2C(=C1)C=C(C(=C2Br)O)C(=O)O", "cid": 26419, "name": "Compound_26419", "mw": 267.08 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C2=NC(=NC(=N2)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC(=CC=C4)[N+](=O)[O-]", "cid": 26420, "name": "Compound_26420", "mw": 444.36 }, { "smiles": "CCC(=O)N1CCCCC1", "cid": 26421, "name": "Compound_26421", "mw": 141.21 }, { "smiles": "CC(C)C(=O)C1=CC(=C(C=C1)OC)OC", "cid": 26422, "name": "Compound_26422", "mw": 208.26 }, { "smiles": "C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)Cl)Cl)Cl)Cl", "cid": 26423, "name": "Compound_26423", "mw": 320.01 }, { "smiles": "CCN(CC)CCN(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)O", "cid": 26426, "name": "Compound_26426", "mw": 402.54 }, { "smiles": "CC(C)CNC(C)(C)COC(=O)C1=CC=CC=C1", "cid": 26427, "name": "Compound_26427", "mw": 249.35 }, { "smiles": "CC(C)COC(=O)C=CC#N", "cid": 26428, "name": "Compound_26428", "mw": 153.18 }, { "smiles": "CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)SC)CN(C)C.Cl", "cid": 26429, "name": "Compound_26429", "mw": 381.01 }, { "smiles": "CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)SC)CN(C)C", "cid": 26430, "name": "Compound_26430", "mw": 344.55 }, { "smiles": "CCCC[NH2+]CC1COC2=C(C=CC(=C2O1)OCC)Cl.[Cl-]", "cid": 26431, "name": "Compound_26431", "mw": 336.26 }, { "smiles": "CCCCNCC1COC2=C(C=CC(=C2O1)OCC)Cl", "cid": 26432, "name": "Compound_26432", "mw": 299.8 }, { "smiles": "CC1=CNC(=O)N1C2=CC=C(C=C2)OC", "cid": 26433, "name": "Compound_26433", "mw": 204.23 }, { "smiles": "CCCCN1C(=CNC1=O)C", "cid": 26434, "name": "Compound_26434", "mw": 154.21 }, { "smiles": "CCOC(=O)CC1=CC=C(C=C1)C2=CC=CC=C2", "cid": 26436, "name": "Compound_26436", "mw": 240.3 }, { "smiles": "C1=CC(=CC=C1C(=CC=O)Cl)Cl", "cid": 26437, "name": "Compound_26437", "mw": 201.05 }, { "smiles": "C1=CC(=CC=C1C(=CC=O)Cl)Br", "cid": 26438, "name": "Compound_26438", "mw": 245.5 }, { "smiles": "COC1=CC=C(C=C1)C(=CC=O)Cl", "cid": 26439, "name": "Compound_26439", "mw": 196.63 }, { "smiles": "CC1=CC(=CC=C1)C=CC2=CC=CC=C2", "cid": 26440, "name": "Compound_26440", "mw": 194.28 }, { "smiles": "CC(C)OC(=O)C1=CC=CC=C1S(=O)(=O)N", "cid": 26441, "name": "Compound_26441", "mw": 243.28 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)[Hg].O", "cid": 26442, "name": "Compound_26442", "mw": 339.72 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)[Hg]", "cid": 26443, "name": "Compound_26443", "mw": 321.7 }, { "smiles": "CCC1=NN=C(S1)N", "cid": 26444, "name": "Compound_26444", "mw": 129.19 }, { "smiles": "CC1(CCC=CC1)C", "cid": 26445, "name": "Compound_26445", "mw": 110.2 }, { "smiles": "CC1=C(C2=CC=CC=C2[N+](=C1)[O-])[N+](=O)[O-]", "cid": 26446, "name": "Compound_26446", "mw": 204.18 }, { "smiles": "C[C@@H]1CC[C@H](C(=O)C1)C(C)C", "cid": 26447, "name": "Compound_26447", "mw": 154.25 }, { "smiles": "CC1=C(C=CC(=C1)OP(=O)(OC)OC)S(=O)(=O)C", "cid": 26449, "name": "Compound_26449", "mw": 294.27 }, { "smiles": "C1CC1C(C2=CC=C(C=C2)Cl)(C3=CC=C(C=C3)Cl)O", "cid": 26450, "name": "Compound_26450", "mw": 293.19 }, { "smiles": "C1CN(C(=O)N1)C2=CC=C(C=C2)Cl", "cid": 26451, "name": "Compound_26451", "mw": 196.64 }, { "smiles": "CCCC(=O)CC(=O)CCC", "cid": 26454, "name": "Compound_26454", "mw": 156.22 }, { "smiles": "CC(CNCCCOC)(C1COC2=CC=CC=C2O1)O", "cid": 26455, "name": "Compound_26455", "mw": 281.35 }, { "smiles": "CN1CCC2=C(C1)C=CC(=C2)O", "cid": 26458, "name": "Compound_26458", "mw": 163.22 }, { "smiles": "C1C[NH2+]CC2=CC=CC=C21.[Cl-]", "cid": 26459, "name": "Compound_26459", "mw": 169.65 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)C2CCN(CC2)CCC=C3C4=CC=CC=C4CCC5=CC=CC=C53", "cid": 26460, "name": "Compound_26460", "mw": 465.64 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCC=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", "cid": 26461, "name": "Compound_26461", "mw": 476.06 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCC=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 26462, "name": "Compound_26462", "mw": 439.6 }, { "smiles": "C=CC1(CCC1(C=C)Cl)Cl", "cid": 26463, "name": "Compound_26463", "mw": 177.07 }, { "smiles": "CC(=O)CCCCCC(=O)O", "cid": 26464, "name": "Compound_26464", "mw": 158.2 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCC2C3=CC=CC=C3CCC4=CC=CC=C24)C5=CC=CC=C5.[Cl-]", "cid": 26467, "name": "Compound_26467", "mw": 490.09 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCC2C3=CC=CC=C3CCC4=CC=CC=C24)C5=CC=CC=C5", "cid": 26468, "name": "Compound_26468", "mw": 453.63 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCC(=O)C2C3=CC=CC=C3CCC4=CC=CC=C24)C5=CC=CC=C5.[Cl-]", "cid": 26469, "name": "Compound_26469", "mw": 518.1 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCC(=O)C2C3=CC=CC=C3CCC4=CC=CC=C24)C5=CC=CC=C5", "cid": 26470, "name": "Compound_26470", "mw": 481.64 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.[Br-]", "cid": 26471, "name": "Compound_26471", "mw": 536.51 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 26472, "name": "Compound_26472", "mw": 455.6 }, { "smiles": "CC(=O)CCC(C)(C)C1=CC=CC=C1", "cid": 26474, "name": "Compound_26474", "mw": 190.29 }, { "smiles": "C(=C(C(Cl)Cl)C(Cl)Cl)Cl", "cid": 26475, "name": "Compound_26475", "mw": 228.33 }, { "smiles": "CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CCN2[C@H]1CCC2)O", "cid": 26477, "name": "Compound_26477", "mw": 285.38 }, { "smiles": "CCN(CC)CCON=C(C1=CC=CC=C1)C2=CC=CC=N2", "cid": 26478, "name": "Compound_26478", "mw": 297.4 }, { "smiles": "CC1=C(C=C(C=C1)OC(=O)NC)N(C)C", "cid": 26479, "name": "Compound_26479", "mw": 208.26 }, { "smiles": "C[NH+](C)C(CC1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 26480, "name": "Compound_26480", "mw": 261.8 }, { "smiles": "C1=CC=C(C=C1)CC(C2=CC=CC=C2)[NH3+].[Cl-]", "cid": 26481, "name": "Compound_26481", "mw": 233.74 }, { "smiles": "C1=CC=C(C=C1)CC(C2=CC=CC=C2)N", "cid": 26482, "name": "Compound_26482", "mw": 197.28 }, { "smiles": "CC1(C2CCC1(C[N+](C2)(C)CCC[N+](C)(C)C)C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]", "cid": 26483, "name": "Compound_26483", "mw": 490.69 }, { "smiles": "CC(C)CC(C)CC(CC(C)C)OCCOCCOCCOCCOCCOCCO", "cid": 26485, "name": "Compound_26485", "mw": 450.66 }, { "smiles": "CCOP(=S)(NC(C)C)OC1=C(C=CC(=C1)C)[N+](=O)[O-]", "cid": 26486, "name": "Compound_26486", "mw": 318.34 }, { "smiles": "CCCCC[C@@H](C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O", "cid": 26487, "name": "Compound_26487", "mw": 336.47 }, { "smiles": "C[C@]12CCC3C([C@]1([C@@H](C[C@@H]2C4=CC(=O)OC4)O)O)CC[C@@H]5[C@@]3(CC[C@@H](C5)O)C=O", "cid": 26488, "name": "Compound_26488", "mw": 404.5 }, { "smiles": "CC1CCCN(C1)CCCN=C(N)N", "cid": 26490, "name": "Compound_26490", "mw": 198.31 }, { "smiles": "CC1CCCCN1CCN=C(N)N", "cid": 26492, "name": "Compound_26492", "mw": 184.29 }, { "smiles": "CC1CCN(CC1)CCN=C(N)N", "cid": 26494, "name": "Compound_26494", "mw": 184.29 }, { "smiles": "CC(C)CNCCN=C(N)N", "cid": 26496, "name": "Compound_26496", "mw": 158.25 }, { "smiles": "C1CCC(CC1)NCCN=C(N)N", "cid": 26498, "name": "Compound_26498", "mw": 184.29 }, { "smiles": "C[NH+](C)CC[NH2+]C(=N)N.[O-]S(=O)(=O)[O-]", "cid": 26499, "name": "Compound_26499", "mw": 228.27 }, { "smiles": "CN(C)CCN=C(N)N", "cid": 26500, "name": "Compound_26500", "mw": 130.19 }, { "smiles": "CC(C)N(C)CCN=C(N)N", "cid": 26502, "name": "Compound_26502", "mw": 158.25 }, { "smiles": "CC(C)CN(C)CCN=C(N)N", "cid": 26504, "name": "Compound_26504", "mw": 172.28 }, { "smiles": "CN(CCN=C(N)N)C1CCCCC1", "cid": 26506, "name": "Compound_26506", "mw": 198.31 }, { "smiles": "CN(CCN=C(N)N)CC1=CC=CC=C1", "cid": 26508, "name": "Compound_26508", "mw": 206.29 }, { "smiles": "CCN(CCN=C(N)N)C(C)C", "cid": 26510, "name": "Compound_26510", "mw": 172.28 }, { "smiles": "CCCN(CCN=C(N)N)C(C)C", "cid": 26512, "name": "Compound_26512", "mw": 186.3 }, { "smiles": "CCCN(CCN=C(N)N)C1CCCCC1", "cid": 26514, "name": "Compound_26514", "mw": 226.37 }, { "smiles": "CC(C)(C)C1=CC(=O)C=C(C1=O)C2=CC(=O)C=C(C2=O)C(C)(C)C", "cid": 26515, "name": "Compound_26515", "mw": 326.39 }, { "smiles": "C1CC2CC1C3C2C(=O)N(C3=O)C4CCC(=O)NC4=O", "cid": 26516, "name": "Compound_26516", "mw": 276.29 }, { "smiles": "C1=CC=C(C(=C1)C=NCCN=CC2=CC=CC=C2[O-])[O-].[Co+2]", "cid": 26517, "name": "Compound_26517", "mw": 325.23 }, { "smiles": "C1=CC=C(C(=C1)C=NCCN=CC2=CC=CC=C2O)O", "cid": 26518, "name": "Compound_26518", "mw": 268.32 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "cid": 26519, "name": "Compound_26519", "mw": 478.93 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC=C)C2=CC=CC=C2", "cid": 26520, "name": "Compound_26520", "mw": 272.3 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CC=C)CC=C)CC", "cid": 26521, "name": "Compound_26521", "mw": 264.32 }, { "smiles": "C1[C@@H]2[C@H](CC1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 26522, "name": "Compound_26522", "mw": 375.34 }, { "smiles": "CC(=O)N1CN(CN(C1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 26523, "name": "Compound_26523", "mw": 219.16 }, { "smiles": "C(N[N+](=O)[O-])N[N+](=O)[O-]", "cid": 26524, "name": "Compound_26524", "mw": 136.07 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C4=CC=CC=C4.[Cl-]", "cid": 26527, "name": "Compound_26527", "mw": 524.06 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C4=CC=CC=C4", "cid": 26528, "name": "Compound_26528", "mw": 487.6 }, { "smiles": "CCOS(=O)(=O)O.C1COCCN1", "cid": 26529, "name": "Compound_26529", "mw": 213.25 }, { "smiles": "CC(=O)CCCCC1=CC=CC=C1", "cid": 26530, "name": "Compound_26530", "mw": 176.26 }, { "smiles": "COC(=O)C(CC1=CC=C(C=C1)Cl)[NH3+].[Cl-]", "cid": 26531, "name": "Compound_26531", "mw": 250.12 }, { "smiles": "COC(=O)C(CC1=CC=C(C=C1)Cl)N", "cid": 26532, "name": "Compound_26532", "mw": 213.66 }, { "smiles": "CCNC1(CCCCC1=O)C2=CC=CS2", "cid": 26533, "name": "Compound_26533", "mw": 223.34 }, { "smiles": "CCNC1(CCCCC1=O)C2=CC=CS2.Cl", "cid": 26534, "name": "Compound_26534", "mw": 259.8 }, { "smiles": "C[N+](C)(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.[I-]", "cid": 26535, "name": "Compound_26535", "mw": 397.3 }, { "smiles": "CC(CN)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.Cl", "cid": 26537, "name": "Compound_26537", "mw": 277.8 }, { "smiles": "CC(CN)C(C1=CC=CC=C1)(C2=CC=CC=C2)O", "cid": 26538, "name": "Compound_26538", "mw": 241.33 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCCN2C3=CC=CC=C3CCC4=CC=CC=C42)C5=CC=CC=C5.[Cl-]", "cid": 26539, "name": "Compound_26539", "mw": 505.1 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCCN2C3=CC=CC=C3CCC4=CC=CC=C42)C5=CC=CC=C5", "cid": 26540, "name": "Compound_26540", "mw": 468.64 }, { "smiles": "C1COC2=CC=CC=C2OCCOCCOC3=CC=CC=C3OCCO1", "cid": 26541, "name": "Compound_26541", "mw": 360.41 }, { "smiles": "C[NH+](C)CCOC(=O)C1=CC=CC=C1CCC2=CC=CC=C2.[Cl-]", "cid": 26542, "name": "Compound_26542", "mw": 333.86 }, { "smiles": "CN(C)CCOC(=O)C1=CC=CC=C1CCC2=CC=CC=C2", "cid": 26543, "name": "Compound_26543", "mw": 297.4 }, { "smiles": "C[NH+](C)CCCOC(=O)C1=CC=CC=C1CCC2=CC=CC=C2.[Cl-]", "cid": 26544, "name": "Compound_26544", "mw": 347.89 }, { "smiles": "CN(C)CCCOC(=O)C1=CC=CC=C1CCC2=CC=CC=C2", "cid": 26545, "name": "Compound_26545", "mw": 311.43 }, { "smiles": "C[NH+](C)CCCOC(=O)C1=CC=CC=C1SCC2=CC=CC=C2.[Cl-]", "cid": 26546, "name": "Compound_26546", "mw": 365.93 }, { "smiles": "CN(C)CCCOC(=O)C1=CC=CC=C1SCC2=CC=CC=C2", "cid": 26547, "name": "Compound_26547", "mw": 329.47 }, { "smiles": "C1=CC(=CC=C1CC#N)O", "cid": 26548, "name": "Compound_26548", "mw": 133.15 }, { "smiles": "C1=CC(=C(C=C1I)C(=O)O)I", "cid": 26549, "name": "Compound_26549", "mw": 373.91 }, { "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])OC(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)Cl", "cid": 26550, "name": "Compound_26550", "mw": 432.84 }, { "smiles": "C1=CC(=CC(=C1)OC(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)Cl)[N+](=O)[O-]", "cid": 26551, "name": "Compound_26551", "mw": 432.84 }, { "smiles": "C1=CC(=CC(=C1)OC(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)Br)[N+](=O)[O-]", "cid": 26552, "name": "Compound_26552", "mw": 477.29 }, { "smiles": "C1=CC(=CC=C1NC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)C3=CC=C(C=C3)Br", "cid": 26553, "name": "Compound_26553", "mw": 477.29 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)OC3=CC=CC=C3[N+](=O)[O-]", "cid": 26554, "name": "Compound_26554", "mw": 398.4 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)OC3=CC=CC(=C3)[N+](=O)[O-]", "cid": 26555, "name": "Compound_26555", "mw": 398.4 }, { "smiles": "CC(CC1=CC=CC=C1)NNC", "cid": 26556, "name": "Compound_26556", "mw": 164.25 }, { "smiles": "C[NH+](C)CCOC(=O)CC1=CC=CC=C1SCC2=CC=CC=C2.[Cl-]", "cid": 26557, "name": "Compound_26557", "mw": 365.93 }, { "smiles": "CN(C)CCOC(=O)CC1=CC=CC=C1SCC2=CC=CC=C2", "cid": 26558, "name": "Compound_26558", "mw": 329.47 }, { "smiles": "C[N+](C)(C)CCCOC(=O)CC1=CC=CC=C1SCC2=CC=CC=C2.[I-]", "cid": 26559, "name": "Compound_26559", "mw": 485.43 }, { "smiles": "C1C2C=CC1C3C2C[N+](=C3)CCCC(=O)C4=CC=C(C=C4)F.[Cl-]", "cid": 26561, "name": "Compound_26561", "mw": 333.83 }, { "smiles": "C1CC2C=CC1C3C2C=[N+](C3)CCCC(=O)C4=CC=C(C=C4)F.[Cl-]", "cid": 26563, "name": "Compound_26563", "mw": 347.86 }, { "smiles": "CCCC(CC)(CC)CO", "cid": 26565, "name": "Compound_26565", "mw": 144.26 }, { "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3C", "cid": 26566, "name": "Compound_26566", "mw": 256.35 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)CCNCCO.Cl", "cid": 26567, "name": "Compound_26567", "mw": 259.82 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)CCNCCO", "cid": 26568, "name": "Compound_26568", "mw": 223.36 }, { "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)C(=N)N", "cid": 26569, "name": "Compound_26569", "mw": 254.29 }, { "smiles": "CC(C)OC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC", "cid": 26570, "name": "Compound_26570", "mw": 334.4 }, { "smiles": "COP(=O)(CCl)CCl", "cid": 26571, "name": "Compound_26571", "mw": 176.97 }, { "smiles": "C=CCOP(=O)(CCl)CCl", "cid": 26572, "name": "Compound_26572", "mw": 203.0 }, { "smiles": "C1=CC=C(C=C1)OP(=O)(CCl)CCl", "cid": 26573, "name": "Compound_26573", "mw": 239.04 }, { "smiles": "C=C(CN=C=S)Cl", "cid": 26575, "name": "Compound_26575", "mw": 133.6 }, { "smiles": "CN(C)C(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)OC", "cid": 26576, "name": "Compound_26576", "mw": 286.33 }, { "smiles": "CCSCCOC(=O)C(=C)C", "cid": 26577, "name": "Compound_26577", "mw": 174.26 }, { "smiles": "CCOC(=O)OC1=CC=CC=C1C(=O)O", "cid": 26578, "name": "Compound_26578", "mw": 210.18 }, { "smiles": "COC(=O)OC1=CC=CC=C1C(=O)O", "cid": 26579, "name": "Compound_26579", "mw": 196.16 }, { "smiles": "C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+].[NH4+].[Fe+3]", "cid": 26580, "name": "Compound_26580", "mw": 374.02 }, { "smiles": "C1=CC(=CC=C1NC(=O)OCC#CCSC#N)Br", "cid": 26582, "name": "Compound_26582", "mw": 325.19 }, { "smiles": "CCCCCCCCNC(=O)OCC#CCI", "cid": 26583, "name": "Compound_26583", "mw": 351.23 }, { "smiles": "C1=CC(=CC=C1NC(=O)OCC#CCI)Cl", "cid": 26584, "name": "Compound_26584", "mw": 349.55 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)OCC#CCSC#N", "cid": 26585, "name": "Compound_26585", "mw": 290.34 }, { "smiles": "CN1CCCC1C2=CNC3=C2C=C(C=C3)OCC4=CC=CC=C4", "cid": 26586, "name": "Compound_26586", "mw": 306.41 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=NC=C3)C(=O)O", "cid": 26587, "name": "Compound_26587", "mw": 250.26 }, { "smiles": "CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Cd+2]", "cid": 26588, "name": "Compound_26588", "mw": 408.96 }, { "smiles": "CCCCCCCCOC1=CC=C(C=C1)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 26589, "name": "Compound_26589", "mw": 385.98 }, { "smiles": "CCCCCCCCOC1=CC=C(C=C1)C(=O)OCCN(CC)CC", "cid": 26590, "name": "Compound_26590", "mw": 349.52 }, { "smiles": "CCCCCCCC[N+](C)(C)C.[I-]", "cid": 26591, "name": "Compound_26591", "mw": 299.24 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC(=CC3=N2)[N+](=O)[O-])N", "cid": 26592, "name": "Compound_26592", "mw": 239.23 }, { "smiles": "CS(=O)(=O)OCC[NH2+]CC(C(C[NH2+]CCOS(=O)(=O)C)O)O.[Cl-].[Cl-]", "cid": 26594, "name": "Compound_26594", "mw": 437.36 }, { "smiles": "CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)(=O)C", "cid": 26595, "name": "Compound_26595", "mw": 324.36 }, { "smiles": "CCCCC1=CC2=C(C=C1)N=C(N2)NC(=O)OC", "cid": 26596, "name": "Compound_26596", "mw": 247.3 }, { "smiles": "C1=CC=C(C=C1)OC(=O)N2C3=CC(=C(C=C3N=C2C(F)(F)F)Cl)Cl", "cid": 26597, "name": "Compound_26597", "mw": 375.13 }, { "smiles": "C1=CC(=CC=C1NC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)C3=CC=C(C=C3)Cl", "cid": 26598, "name": "Compound_26598", "mw": 432.84 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)OC3=CC=C(C=C3)[N+](=O)[O-]", "cid": 26599, "name": "Compound_26599", "mw": 398.4 }, { "smiles": "CCCC1C[C@H](N(C1)C)C(=O)NC(C2C(C3C(C(O2)SC)OC(=O)O3)O)C(C)O", "cid": 26600, "name": "Compound_26600", "mw": 432.54 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OC(=O)NC", "cid": 26601, "name": "Compound_26601", "mw": 208.22 }, { "smiles": "CCOC(=O)NC(C)(C)CC1=CC=C(C=C1)Cl", "cid": 26602, "name": "Compound_26602", "mw": 255.74 }, { "smiles": "CCOC(=O)CC1=CN=C(N=C1Cl)C", "cid": 26604, "name": "Compound_26604", "mw": 214.65 }, { "smiles": "C(C(=O)O)N.C(C(=O)O)N.[Co]", "cid": 26605, "name": "Compound_26605", "mw": 209.07 }, { "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)NC)SC", "cid": 26606, "name": "Compound_26606", "mw": 239.34 }, { "smiles": "CCCC(=O)[O-].[NH4+]", "cid": 26607, "name": "Compound_26607", "mw": 105.14 }, { "smiles": "CC(C)C(C)C(=O)O", "cid": 26608, "name": "Compound_26608", "mw": 116.16 }, { "smiles": "CC1=CC=CC=C1N=C(N(C2=CC=CC=C2C)C(=O)Cl)Cl", "cid": 26609, "name": "Compound_26609", "mw": 321.21 }, { "smiles": "C[N+](C)(C)CC(=O)OC.[Br-]", "cid": 26610, "name": "Compound_26610", "mw": 212.09 }, { "smiles": "CCCCCCCC(CC(=O)O)O", "cid": 26612, "name": "Compound_26612", "mw": 188.27 }, { "smiles": "CCCCCC(CC(=O)O)O", "cid": 26613, "name": "Compound_26613", "mw": 160.21 }, { "smiles": "CCS(=O)(=O)C(C1=CC=CC=C1)(C2=CC=C(C=C2)F)C(=O)N", "cid": 26614, "name": "Compound_26614", "mw": 321.37 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C2=C(NC3=CC=CC=C32)C4=CC=CC=C4", "cid": 26616, "name": "Compound_26616", "mw": 384.52 }, { "smiles": "C1=CC=C(C=C1)COC2=CC=C(C=C2)C(=O)C(C3=CC=CC=C3)NC4=CC=CC=C4", "cid": 26617, "name": "Compound_26617", "mw": 393.49 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N", "cid": 26618, "name": "Compound_26618", "mw": 354.82 }, { "smiles": "CC(=O)[O-].C1CCC(CC1)[NH2+]C2CCCCC2", "cid": 26619, "name": "Compound_26619", "mw": 241.37 }, { "smiles": "CC(=CC1C(C1(C)C)C(=O)Cl)C", "cid": 26620, "name": "Compound_26620", "mw": 186.68 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=CC=CC=C3C=CO2", "cid": 26621, "name": "Compound_26621", "mw": 221.26 }, { "smiles": "COC1=C(C=C(C=C1)CCNC(=O)CCl)OC", "cid": 26622, "name": "Compound_26622", "mw": 257.72 }, { "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])OC(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)Br", "cid": 26624, "name": "Compound_26624", "mw": 477.29 }, { "smiles": "CC(CC1(C(=O)NC(=O)N(C1=O)C2=CC=CC=C2)CC=C)O", "cid": 26625, "name": "Compound_26625", "mw": 302.33 }, { "smiles": "CCCCCCCOC(=O)C1=CC=C(C=C1)N", "cid": 26628, "name": "Compound_26628", "mw": 235.33 }, { "smiles": "CCCCCCCCOC(=O)C1=CC=C(C=C1)N", "cid": 26629, "name": "Compound_26629", "mw": 249.35 }, { "smiles": "CCCCCC=CC(=O)C", "cid": 26630, "name": "Compound_26630", "mw": 140.23 }, { "smiles": "COC1=CC=C(C=C1)NC(=O)OCC#CCI", "cid": 26631, "name": "Compound_26631", "mw": 345.14 }, { "smiles": "CC(CC1(C(=O)NC(=O)NC1=O)CC=C)N", "cid": 26632, "name": "Compound_26632", "mw": 225.25 }, { "smiles": "CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Zn+2]", "cid": 26633, "name": "Compound_26633", "mw": 361.94 }, { "smiles": "CC(C(=O)NC1CCC2=CC=CC=C2C1)N", "cid": 26634, "name": "Compound_26634", "mw": 218.3 }, { "smiles": "CCCC(C(CC)CN)NC", "cid": 26635, "name": "Compound_26635", "mw": 158.29 }, { "smiles": "CCCC(C(CC)C#N)NC", "cid": 26636, "name": "Compound_26636", "mw": 154.26 }, { "smiles": "CCCCCCCCCCCC(=O)NCCN(CC[O-])CC(=O)[O-].[Na+].[Na+]", "cid": 26637, "name": "Compound_26637", "mw": 388.46 }, { "smiles": "CCCCCCCCCCCC(=O)NCCN(CCO)CC(=O)O", "cid": 26638, "name": "Compound_26638", "mw": 344.5 }, { "smiles": "CC(CC1=CC=CC=C1)[N+](C)(C)C.[I-]", "cid": 26639, "name": "Compound_26639", "mw": 305.2 }, { "smiles": "C1=CC=C(C=C1)[Hg].C1=CC2=C(C(=C1)O)N=CC=C2", "cid": 26641, "name": "Compound_26641", "mw": 422.86 }, { "smiles": "CCCCSC(=O)OC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(C)CC", "cid": 26642, "name": "Compound_26642", "mw": 356.4 }, { "smiles": "CCCSC(=O)OC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(C)CC", "cid": 26643, "name": "Compound_26643", "mw": 342.37 }, { "smiles": "CC(C)(C1C[C@@]23CCC1(C4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O", "cid": 26644, "name": "Compound_26644", "mw": 425.57 }, { "smiles": "CC1=CC(=C(C=C1C)Cl)OC(=O)NCO", "cid": 26645, "name": "Compound_26645", "mw": 229.66 }, { "smiles": "CC1(C(=O)N(C(=O)N(C1=O)CC=C)C)C2=CCCCC2", "cid": 26646, "name": "Compound_26646", "mw": 276.34 }, { "smiles": "CC(COC1=CC=CC=C1)NC(C)C(C2=CC(=C(C=C2)O)OC)O.Cl", "cid": 26647, "name": "Compound_26647", "mw": 367.87 }, { "smiles": "CC(COC1=CC=CC=C1)NC(C)C(C2=CC(=C(C=C2)O)OC)O", "cid": 26648, "name": "Compound_26648", "mw": 331.41 }, { "smiles": "CCN(CCCCO)C(C)CC1=CC=C(C=C1)OC", "cid": 26649, "name": "Compound_26649", "mw": 265.4 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCCCCCC2", "cid": 26650, "name": "Compound_26650", "mw": 307.39 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CCNC(=O)CCCN.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 26651, "name": "Compound_26651", "mw": 425.44 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CCNC(=O)CCCN", "cid": 26652, "name": "Compound_26652", "mw": 275.35 }, { "smiles": "C1=C(C(NC1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)N", "cid": 26653, "name": "Compound_26653", "mw": 356.11 }, { "smiles": "C1CC(C(C1)Br)Cl", "cid": 26654, "name": "Compound_26654", "mw": 183.48 }, { "smiles": "CC(=O)C1=CCCCCC1", "cid": 26655, "name": "Compound_26655", "mw": 138.21 }, { "smiles": "CC(CC1=CC=CC=C1)NC(=O)CCC[NH3+].[Cl-]", "cid": 26656, "name": "Compound_26656", "mw": 256.78 }, { "smiles": "CC(CC1=CC=CC=C1)NC(=O)CCCN", "cid": 26657, "name": "Compound_26657", "mw": 220.32 }, { "smiles": "CCCCCCCCCCCC(=O)N[C@@H](C(C)C)C(=O)O", "cid": 26658, "name": "Compound_26658", "mw": 299.46 }, { "smiles": "C1=CC(=C(C(=C1)Br)O)O", "cid": 26659, "name": "Compound_26659", "mw": 189.01 }, { "smiles": "CC(CC1=CC=CC=C1)NC(=O)C", "cid": 26660, "name": "Compound_26660", "mw": 177.25 }, { "smiles": "CCC1(C=C(C(=O)NC1=O)NC(=O)C)C2=CC=CC=C2", "cid": 26661, "name": "Compound_26661", "mw": 272.3 }, { "smiles": "CCCCC1C(=O)N(C(=S)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 26662, "name": "Compound_26662", "mw": 352.46 }, { "smiles": "C1CCC(CC1)N2CC(=O)N(C2=O)C3=CC=CC=C3", "cid": 26663, "name": "Compound_26663", "mw": 258.32 }, { "smiles": "C1CCOP(=S)(OC1)N(CCCl)CCCl", "cid": 26664, "name": "Compound_26664", "mw": 292.17 }, { "smiles": "C1=C(C(=C(C(=C1Br)Br)Br)O)Br", "cid": 26665, "name": "Compound_26665", "mw": 409.7 }, { "smiles": "[C-]#N.[C-]#N.[C-]#N.[C-]#N.[K+].[K+].[Cd+2]", "cid": 26666, "name": "Compound_26666", "mw": 294.68 }, { "smiles": "CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].[In+3]", "cid": 26667, "name": "Compound_26667", "mw": 412.15 }, { "smiles": "CC[NH+](CC)CCOC1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)NC3=CC=CC=C3.[Cl-]", "cid": 26668, "name": "Compound_26668", "mw": 439.0 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)NC3=CC=CC=C3", "cid": 26669, "name": "Compound_26669", "mw": 402.54 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4Cl.[Cl-]", "cid": 26670, "name": "Compound_26670", "mw": 341.24 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4Cl", "cid": 26671, "name": "Compound_26671", "mw": 304.78 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4Br.[Cl-]", "cid": 26672, "name": "Compound_26672", "mw": 385.69 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4Br", "cid": 26673, "name": "Compound_26673", "mw": 349.23 }, { "smiles": "CCC(CC)C(=O)C1=CC=CN1CC[NH+]2CCOCC2.[Cl-]", "cid": 26674, "name": "Compound_26674", "mw": 314.86 }, { "smiles": "CCC(CC)C(=O)C1=CC=CN1CCN2CCOCC2", "cid": 26675, "name": "Compound_26675", "mw": 278.4 }, { "smiles": "CC(CN1C=CC=C1C(=O)C2=CC=CC=C2)[NH+]3CCCCC3.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 26676, "name": "Compound_26676", "mw": 488.54 }, { "smiles": "CC(CN1C=CC=C1C(=O)C2=CC=CC=C2)N3CCCCC3", "cid": 26677, "name": "Compound_26677", "mw": 296.41 }, { "smiles": "C[NH+](C)CCN1C=CC=C1C(=O)C2=CC=CC=C2OC.[Cl-]", "cid": 26678, "name": "Compound_26678", "mw": 308.81 }, { "smiles": "CN(C)CCN1C=CC=C1C(=O)C2=CC=CC=C2OC", "cid": 26679, "name": "Compound_26679", "mw": 272.35 }, { "smiles": "CC(CN1C=CC=C1C(=O)C2=CC=CC=C2OC)[NH+](C)C.[Cl-]", "cid": 26680, "name": "Compound_26680", "mw": 322.84 }, { "smiles": "CC(CN1C=CC=C1C(=O)C2=CC=CC=C2OC)N(C)C", "cid": 26681, "name": "Compound_26681", "mw": 286.38 }, { "smiles": "C1COCC[NH+]1CCN2C=CC=C2C(=O)C3=CC=C(C=C3)Cl.[Cl-]", "cid": 26682, "name": "Compound_26682", "mw": 355.26 }, { "smiles": "C1COCCN1CCN2C=CC=C2C(=O)C3=CC=C(C=C3)Cl", "cid": 26683, "name": "Compound_26683", "mw": 318.8 }, { "smiles": "CC(CN1C=CC=C1C(=O)C2=CC=CC=C2F)[NH+](C)C.[Cl-]", "cid": 26684, "name": "Compound_26684", "mw": 310.8 }, { "smiles": "CC(CN1C=CC=C1C(=O)C2=CC=CC=C2F)N(C)C", "cid": 26685, "name": "Compound_26685", "mw": 274.34 }, { "smiles": "CN(C(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl)OC", "cid": 26686, "name": "Compound_26686", "mw": 361.01 }, { "smiles": "CCN(CC)C1=CC(=O)C2=CC=CC=C2C1=O", "cid": 26687, "name": "Compound_26687", "mw": 229.28 }, { "smiles": "C(CO)[NH2+]CCO.[Cl-]", "cid": 26688, "name": "Compound_26688", "mw": 141.6 }, { "smiles": "CCOC(=O)COC1=CC=C(C=C1)Cl", "cid": 26689, "name": "Compound_26689", "mw": 214.65 }, { "smiles": "CCCCCCCCCC(=O)N(C)C", "cid": 26690, "name": "Compound_26690", "mw": 199.34 }, { "smiles": "CC(C)[NH2+]CC(C1CCC2=CC=CC=C2C1)O.[Cl-]", "cid": 26691, "name": "Compound_26691", "mw": 269.82 }, { "smiles": "CC(C)NCC(C1CCC2=CC=CC=C2C1)O", "cid": 26692, "name": "Compound_26692", "mw": 233.35 }, { "smiles": "COC(=O)C(CC1=CC=C(C=C1)Cl)Cl", "cid": 26693, "name": "Compound_26693", "mw": 233.09 }, { "smiles": "C1=CC(=CC=C1CC(C(=O)O)Cl)Cl", "cid": 26694, "name": "Compound_26694", "mw": 219.07 }, { "smiles": "CC(=O)OC1=C(C=C(C=C1I)I)C(=O)NC2=CC=C(C=C2)Cl", "cid": 26695, "name": "Compound_26695", "mw": 541.51 }, { "smiles": "C1=CC(=C(C=C1Cl)C=O)OCC(=O)O", "cid": 26696, "name": "Compound_26696", "mw": 214.6 }, { "smiles": "CCCCCCC=CCC#CC#CCC(C=C)O", "cid": 26697, "name": "Compound_26697", "mw": 244.38 }, { "smiles": "C1CNCC2=C1C=C(C=C2)O", "cid": 26698, "name": "Compound_26698", "mw": 149.19 }, { "smiles": "C1C2C3C(C1[N+](=N2)[O-])C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 26699, "name": "Compound_26699", "mw": 382.89 }, { "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)O)O", "cid": 26700, "name": "Compound_26700", "mw": 255.27 }, { "smiles": "CCC(C)(C#C)NC1=CC=CC=C1", "cid": 26702, "name": "Compound_26702", "mw": 173.26 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)C(C)C.[Cl-]", "cid": 26704, "name": "Compound_26704", "mw": 284.83 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)C(C)C", "cid": 26705, "name": "Compound_26705", "mw": 248.37 }, { "smiles": "CC(C)COC1CC1(Cl)Cl", "cid": 26706, "name": "Compound_26706", "mw": 183.08 }, { "smiles": "C1=CC=C(C=C1)C2=NNC(=NN2)C3=CC=CC=C3", "cid": 26707, "name": "Compound_26707", "mw": 236.28 }, { "smiles": "[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[NH4+].[NH4+].[NH4+].[NH4+].[Fe+2]", "cid": 26708, "name": "Compound_26708", "mw": 284.11 }, { "smiles": "CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)COC(=O)C", "cid": 26709, "name": "Compound_26709", "mw": 441.52 }, { "smiles": "CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]", "cid": 26710, "name": "Compound_26710", "mw": 416.51 }, { "smiles": "CC(C)(CN)C1=CNC2=C1C=C(C=C2)F", "cid": 26711, "name": "Compound_26711", "mw": 206.26 }, { "smiles": "CC(C)(CN)C1=CNC2=C1C=C(C=C2)Cl", "cid": 26712, "name": "Compound_26712", "mw": 222.72 }, { "smiles": "CCC[CH2-].CCC[CH2-].[Sn+2]", "cid": 26713, "name": "Compound_26713", "mw": 232.94 }, { "smiles": "CC1=C2C(=CC=C1)C(=CN2)CCN", "cid": 26714, "name": "Compound_26714", "mw": 174.25 }, { "smiles": "CC1=CC=CC=C1OC2=NN=CC=C2", "cid": 26715, "name": "Compound_26715", "mw": 186.21 }, { "smiles": "CC(C(C)(Cl)Cl)(Cl)Cl", "cid": 26716, "name": "Compound_26716", "mw": 195.9 }, { "smiles": "CCC(=O)OCC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C", "cid": 26717, "name": "Compound_26717", "mw": 358.52 }, { "smiles": "C1CSC(S1)CCC2=CC=CC=C2", "cid": 26718, "name": "Compound_26718", "mw": 210.37 }, { "smiles": "COC1=CC=C2C(=CC1=O)CC=CC3=CC(=C(C(=C32)OC)OC)OC", "cid": 26719, "name": "Compound_26719", "mw": 340.38 }, { "smiles": "CC(CN)C1=CNC2=C1C=C(C=C2)Cl", "cid": 26720, "name": "Compound_26720", "mw": 208.69 }, { "smiles": "CCCC(C)(C1C[C@@]23C=CC1(C4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O", "cid": 26721, "name": "Compound_26721", "mw": 411.54 }, { "smiles": "CCCCCCC(C)N(C)CC#C", "cid": 26722, "name": "Compound_26722", "mw": 181.32 }, { "smiles": "CCCC(C)CC(C)N(C)CC#C", "cid": 26723, "name": "Compound_26723", "mw": 181.32 }, { "smiles": "CN1C2=C(C=C(C=C2)Cl)C(=O)OC1=O", "cid": 26724, "name": "Compound_26724", "mw": 211.6 }, { "smiles": "CC(C)(C)CC(C)(C)[N+]#[C-]", "cid": 26725, "name": "Compound_26725", "mw": 139.24 }, { "smiles": "CC1=C(C=C(C=C1)CC(C)N)C.CC1=C(C=C(C=C1)CC(C)N)C.OS(=O)(=O)O", "cid": 26726, "name": "Compound_26726", "mw": 424.61 }, { "smiles": "CC1=C(C=C(C=C1)CC(C)N)C", "cid": 26727, "name": "Compound_26727", "mw": 163.26 }, { "smiles": "C1=CC=C2C(=C1)C=[N+](C3=CC=CC=C23)[O-]", "cid": 26728, "name": "Compound_26728", "mw": 195.22 }, { "smiles": "CCOC(=O)C[C@H](C[N+](C)(C)C)O.[Br-]", "cid": 26729, "name": "Compound_26729", "mw": 270.17 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=NC=C2", "cid": 26731, "name": "Compound_26731", "mw": 183.21 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C2=CC=NC=C2", "cid": 26732, "name": "Compound_26732", "mw": 213.24 }, { "smiles": "CCC(C(=O)C1=CC=CC=C1)OCC[NH+](C(C)C)C(C)C.[Cl-]", "cid": 26733, "name": "Compound_26733", "mw": 327.9 }, { "smiles": "CCC(C(=O)C1=CC=CC=C1)OCCN(C(C)C)C(C)C", "cid": 26734, "name": "Compound_26734", "mw": 291.44 }, { "smiles": "C1CN(CCN(C1)CCC2=CC=CC=N2)CCC3=CC=CC=N3", "cid": 26735, "name": "Compound_26735", "mw": 310.44 }, { "smiles": "C1CN(CCN(C1)CCC2=CC=NC=C2)CCC3=CC=NC=C3", "cid": 26736, "name": "Compound_26736", "mw": 310.44 }, { "smiles": "CC1=C(NC2=C1C=C(C=C2)Cl)C3=CC=C(C=C3)OCCN4CCCC4", "cid": 26737, "name": "Compound_26737", "mw": 354.88 }, { "smiles": "C1CCC(CC1)CCCCCCCCC2=C(C3=CC=CC=C3C(=O)C2=O)O", "cid": 26738, "name": "Compound_26738", "mw": 368.52 }, { "smiles": "CCOC(=O)C(=CC1=CC=CC=C1Cl)C#N", "cid": 26739, "name": "Compound_26739", "mw": 235.67 }, { "smiles": "C[Si](C)(CCl)N[Si](C)(C)CCl", "cid": 26740, "name": "Compound_26740", "mw": 230.29 }, { "smiles": "C1=CC(=CC=C1CC(=O)NN)Br", "cid": 26741, "name": "Compound_26741", "mw": 229.08 }, { "smiles": "C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)SCCS3", "cid": 26742, "name": "Compound_26742", "mw": 298.34 }, { "smiles": "C1=CC=C2C(=C1)C(=CS2)CCN", "cid": 26743, "name": "Compound_26743", "mw": 177.27 }, { "smiles": "CCCCOP(=O)(CCl)CCl", "cid": 26744, "name": "Compound_26744", "mw": 219.05 }, { "smiles": "CC(=O)NC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)O)C3=CC=C(C=C3)OC", "cid": 26745, "name": "Compound_26745", "mw": 375.47 }, { "smiles": "CC(=O)NC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)O)C3=CC=CC=C3", "cid": 26746, "name": "Compound_26746", "mw": 345.44 }, { "smiles": "CCN(C(CC(C1=CC=CC=C1)(C2=CC=CC=C2)O)C3=CC=CC=C3)C(=O)C", "cid": 26747, "name": "Compound_26747", "mw": 373.5 }, { "smiles": "CC(C)(CC(C1=CC=CC=C1)N)O", "cid": 26748, "name": "Compound_26748", "mw": 179.26 }, { "smiles": "CC(C)(C)C1=CC(=C(C(=C1)Cl)O)[N+](=O)[O-]", "cid": 26749, "name": "Compound_26749", "mw": 229.66 }, { "smiles": "C1=CC=C(C=C1)CC(CC2=CC=CC=C2)(CC(C3=CC=CC=C3)N)O", "cid": 26750, "name": "Compound_26750", "mw": 331.46 }, { "smiles": "COC1=CC=C(C=C1)N2CCNC2=O", "cid": 26752, "name": "Compound_26752", "mw": 192.22 }, { "smiles": "CC=CCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", "cid": 26753, "name": "Compound_26753", "mw": 275.13 }, { "smiles": "CCC1=CC=CC=C1C2(CCCCC2C(C)(C)C)OCC[NH+](C)C.[Cl-]", "cid": 26754, "name": "Compound_26754", "mw": 368.0 }, { "smiles": "CCC1=CC=CC=C1C2(CCCCC2C(C)(C)C)OCCN(C)C", "cid": 26755, "name": "Compound_26755", "mw": 331.54 }, { "smiles": "CC1=C(NC2=CC=CC=C12)C3=CC=C(C=C3)OCCN4CCCC4", "cid": 26756, "name": "Compound_26756", "mw": 320.44 }, { "smiles": "C[C@H](CC1=CC=CC=C1)N(C)CC#C", "cid": 26757, "name": "Compound_26757", "mw": 187.29 }, { "smiles": "C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl", "cid": 26758, "name": "Compound_26758", "mw": 223.75 }, { "smiles": "CC(C)(C(C1=CC=CC=C1)O)[NH3+].[Cl-]", "cid": 26759, "name": "Compound_26759", "mw": 201.7 }, { "smiles": "CC(C)(C(C1=CC=CC=C1)O)N", "cid": 26760, "name": "Compound_26760", "mw": 165.24 }, { "smiles": "CC(CC1=CC=CC=C1)[NH+](C)CC2=CC=CO2.C1CCC(CC1)NS(=O)(=O)[O-]", "cid": 26761, "name": "Compound_26761", "mw": 408.56 }, { "smiles": "CC(CC1=CC=CC=C1)N(C)CC2=CC=CO2", "cid": 26762, "name": "Compound_26762", "mw": 229.32 }, { "smiles": "C[NH+](C)CCN(CC1=CC=C(C=C1)Br)C2=CC=CC=N2.[Cl-]", "cid": 26763, "name": "Compound_26763", "mw": 370.72 }, { "smiles": "CN(C)CCN(CC1=CC=C(C=C1)Br)C2=CC=CC=N2", "cid": 26764, "name": "Compound_26764", "mw": 334.26 }, { "smiles": "C[C@]12CCC3C([C@]1(CCC2C4=CC(=O)OC4)O)CCC5=C[C@H](CC[C@]35CO)O", "cid": 26765, "name": "Compound_26765", "mw": 388.5 }, { "smiles": "CCCC(=O)OC1=CC=C(C=C1)OC", "cid": 26766, "name": "Compound_26766", "mw": 194.23 }, { "smiles": "CCC1=CC=C(C=C1)NC(=O)C(F)(F)F", "cid": 26767, "name": "Compound_26767", "mw": 217.19 }, { "smiles": "C(C(=O)N)SCC(=O)N", "cid": 26768, "name": "Compound_26768", "mw": 148.19 }, { "smiles": "CCN1C2=C(C=C(C=C2)Cl)SC1=CC=CC=CC3=[N+](C4=C(S3)C=C(C=C4)Cl)CC.[I-]", "cid": 26769, "name": "Compound_26769", "mw": 587.38 }, { "smiles": "CN1C2=C(C=C(C=C2)Br)SC1=CC=CC=CC3=[N+](C4=C(S3)C=C(C=C4)Br)C.[I-]", "cid": 26771, "name": "Compound_26771", "mw": 648.23 }, { "smiles": "CN1C2=C(C=C(C=C2)[N+](=O)[O-])SC1=CC=CC=CC3=[N+](C4=C(S3)C=C(C=C4)[N+](=O)[O-])C.[I-]", "cid": 26773, "name": "Compound_26773", "mw": 580.43 }, { "smiles": "COC1=CC2=C(C=C1)OC(=N2)SCC[NH+]3CCCCC3.[Cl-]", "cid": 26775, "name": "Compound_26775", "mw": 328.87 }, { "smiles": "COC1=CC2=C(C=C1)OC(=N2)SCCN3CCCCC3", "cid": 26776, "name": "Compound_26776", "mw": 292.4 }, { "smiles": "COC1=CC2=C(C=C1)N=C(O2)SCC[NH+]3CCCCC3.[Cl-]", "cid": 26777, "name": "Compound_26777", "mw": 328.87 }, { "smiles": "COC1=CC2=C(C=C1)N=C(O2)SCCN3CCCCC3", "cid": 26778, "name": "Compound_26778", "mw": 292.4 }, { "smiles": "CC[NH+](CC)CCSC1=NC2=C(O1)C=CC(=C2)OC.[Cl-]", "cid": 26779, "name": "Compound_26779", "mw": 316.85 }, { "smiles": "CCN(CC)CCSC1=NC2=C(O1)C=CC(=C2)OC", "cid": 26780, "name": "Compound_26780", "mw": 280.39 }, { "smiles": "CC[NH+](CC)CCSC1=NC2=C(O1)C=CC(=C2)Cl.[Cl-]", "cid": 26781, "name": "Compound_26781", "mw": 321.27 }, { "smiles": "CCN(CC)CCSC1=NC2=C(O1)C=CC(=C2)Cl", "cid": 26782, "name": "Compound_26782", "mw": 284.81 }, { "smiles": "COC1=CC2=C(C=C1)OC(=O)N2CC[NH+]3CCCCC3.[Cl-]", "cid": 26783, "name": "Compound_26783", "mw": 312.8 }, { "smiles": "COC1=CC2=C(C=C1)OC(=O)N2CCN3CCCCC3", "cid": 26784, "name": "Compound_26784", "mw": 276.34 }, { "smiles": "C1CC[NH+](CC1)CCN2C3=C(C=C(C=C3)Cl)OC2=O.[Cl-]", "cid": 26785, "name": "Compound_26785", "mw": 317.22 }, { "smiles": "C1CCN(CC1)CCN2C3=C(C=C(C=C3)Cl)OC2=O", "cid": 26786, "name": "Compound_26786", "mw": 280.76 }, { "smiles": "CC1=NC2=C(C=CC=C2OC(=O)NC)C=C1", "cid": 26787, "name": "Compound_26787", "mw": 216.24 }, { "smiles": "C1=CC(=CC=C1CN=C(N)N)C(F)(F)F", "cid": 26789, "name": "Compound_26789", "mw": 217.19 }, { "smiles": "C[C@@H]1CC2C3CCC4=CC(=O)C=CC4([C@]3(C(CC2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)Cl)Cl)C.[Na+].[Na+]", "cid": 26790, "name": "Compound_26790", "mw": 551.31 }, { "smiles": "C[C@@H]1CC2C3CCC4=CC(=O)C=CC4([C@]3(C(CC2([C@]1(C(=O)COP(=O)(O)O)O)C)Cl)Cl)C", "cid": 26791, "name": "Compound_26791", "mw": 507.35 }, { "smiles": "CC(C)NCC(C1=CC(=C(C=C1)O)O)O.C(C(C(=O)O)O)(C(=O)O)O", "cid": 26792, "name": "Compound_26792", "mw": 361.35 }, { "smiles": "C[NH+](C)CCN1C=CC=C1C(=O)COC2=CC=C(C=C2)Cl.[Cl-]", "cid": 26794, "name": "Compound_26794", "mw": 343.25 }, { "smiles": "CN(C)CCN1C=CC=C1C(=O)COC2=CC=C(C=C2)Cl", "cid": 26795, "name": "Compound_26795", "mw": 306.79 }, { "smiles": "C1COCCN1CCC(=O)CN2C=CC=C2C(=O)C3=CC=CC=C3", "cid": 26797, "name": "Compound_26797", "mw": 326.4 }, { "smiles": "C[NH+](C)CCCN1C=CC=C1C(=O)C2=CC=C(C=C2)OC.[Cl-]", "cid": 26798, "name": "Compound_26798", "mw": 322.84 }, { "smiles": "CN(C)CCCN1C=CC=C1C(=O)C2=CC=C(C=C2)OC", "cid": 26799, "name": "Compound_26799", "mw": 286.38 }, { "smiles": "C[N+](C)(CCBr)N.[Br-]", "cid": 26800, "name": "Compound_26800", "mw": 247.96 }, { "smiles": "CCOC(=O)C1(CCC(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42)C5=CC=CC=C5.Br", "cid": 26802, "name": "Compound_26802", "mw": 552.58 }, { "smiles": "CCOC(=O)C1(CCC(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42)C5=CC=CC=C5", "cid": 26803, "name": "Compound_26803", "mw": 471.67 }, { "smiles": "C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)C#N", "cid": 26804, "name": "Compound_26804", "mw": 294.27 }, { "smiles": "C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)N", "cid": 26805, "name": "Compound_26805", "mw": 284.28 }, { "smiles": "CCCCOP(=O)(OCCCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C", "cid": 26806, "name": "Compound_26806", "mw": 402.81 }, { "smiles": "CCCOP(=O)(OCCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C", "cid": 26807, "name": "Compound_26807", "mw": 374.76 }, { "smiles": "CC1=CN=C(C(=N1)C)C", "cid": 26808, "name": "Compound_26808", "mw": 122.17 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)COCCN", "cid": 26809, "name": "Compound_26809", "mw": 241.29 }, { "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=NC=C3)C(=O)O)C", "cid": 26813, "name": "Compound_26813", "mw": 335.39 }, { "smiles": "C1=CC(=CC=C1NC(=O)C(Cl)Cl)I", "cid": 26814, "name": "Compound_26814", "mw": 329.95 }, { "smiles": "CCCCCCC(=O)C1=C(C=C(C=C1)OCC)O", "cid": 26816, "name": "Compound_26816", "mw": 250.34 }, { "smiles": "CCCCCCC(=O)C1=C(C=C(C=C1)OCCC)O", "cid": 26817, "name": "Compound_26817", "mw": 264.36 }, { "smiles": "CCC1=C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C", "cid": 26818, "name": "Compound_26818", "mw": 592.74 }, { "smiles": "CN(C=O)[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC", "cid": 26819, "name": "Compound_26819", "mw": 399.44 }, { "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)I)I", "cid": 26820, "name": "Compound_26820", "mw": 437.93 }, { "smiles": "C1=CC(=C(C2=C1NC(=N2)C(F)(F)F)[N+](=O)[O-])Br", "cid": 26821, "name": "Compound_26821", "mw": 310.03 }, { "smiles": "C12=C(C(=C(C(=C1Cl)Br)Br)Cl)N=C(N2)C(F)(F)F", "cid": 26822, "name": "Compound_26822", "mw": 412.82 }, { "smiles": "C12=C(C(=C(C(=C1Br)Cl)Br)Br)N=C(N2)C(F)(F)F", "cid": 26823, "name": "Compound_26823", "mw": 457.27 }, { "smiles": "C[N+](C)(C)CCCC1CC2C3=CC=CC=C3C1C4=CC=CC=C24.[I-]", "cid": 26824, "name": "Compound_26824", "mw": 433.38 }, { "smiles": "C[NH+](C)CCO[C@H]1[C@@H](CC2=CC=CC=C12)CC3=CC=CC=C3.[Cl-]", "cid": 26827, "name": "Compound_26827", "mw": 331.89 }, { "smiles": "CN(C)CCO[C@H]1[C@@H](CC2=CC=CC=C12)CC3=CC=CC=C3", "cid": 26828, "name": "Compound_26828", "mw": 295.43 }, { "smiles": "CC(C1=CC(=NO1)C2=CC=CC=C2)[NH+](C)C.[Cl-]", "cid": 26829, "name": "Compound_26829", "mw": 252.75 }, { "smiles": "CC(C1=CC(=NO1)C2=CC=CC=C2)N(C)C", "cid": 26830, "name": "Compound_26830", "mw": 216.28 }, { "smiles": "CC(C1=CC(=NO1)C2=CC=CC=C2)[NH+]3CCCCC3.[Cl-]", "cid": 26831, "name": "Compound_26831", "mw": 292.81 }, { "smiles": "CC(C1=CC(=NO1)C2=CC=CC=C2)N3CCCCC3", "cid": 26832, "name": "Compound_26832", "mw": 256.35 }, { "smiles": "CC(C1=CC(=NO1)C2=CC=CC=C2)[NH+]3CCOCC3.[Cl-]", "cid": 26833, "name": "Compound_26833", "mw": 294.78 }, { "smiles": "CC(C1=CC(=NO1)C2=CC=CC=C2)N3CCOCC3", "cid": 26834, "name": "Compound_26834", "mw": 258.32 }, { "smiles": "CC[NH+](CC)CC1=CC(=NO1)C2=CC=C(C=C2)Cl.[Cl-]", "cid": 26835, "name": "Compound_26835", "mw": 301.22 }, { "smiles": "CCN(CC)CC1=CC(=NO1)C2=CC=C(C=C2)Cl", "cid": 26836, "name": "Compound_26836", "mw": 264.76 }, { "smiles": "C1=CC=C(C=C1)C(CC(C2=CC=CO2)N)(C3=CC=CC=C3)O", "cid": 26837, "name": "Compound_26837", "mw": 293.37 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4C(=O)C5=CC=C(C=C5)Cl)N", "cid": 26838, "name": "Compound_26838", "mw": 472.89 }, { "smiles": "CCCC(C)CC(C)(C)C", "cid": 26839, "name": "Compound_26839", "mw": 142.29 }, { "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O", "cid": 26840, "name": "Compound_26840", "mw": 312.54 }, { "smiles": "CCOC(=O)C(CCCN(C)C)(CCCN(C)C)C1=CC=CC2=CC=CC=C21", "cid": 26841, "name": "Compound_26841", "mw": 384.56 }, { "smiles": "CC(=O)NC1=C(C=C2C(=C1)CC3=CC=CC=C32)I", "cid": 26842, "name": "Compound_26842", "mw": 349.17 }, { "smiles": "CC1=CN=NC2=CC=CC=C12", "cid": 26843, "name": "Compound_26843", "mw": 144.18 }, { "smiles": "CCC(=N)C(CC)(CCCN(C)C)C1=CC=CC2=CC=CC=C21", "cid": 26844, "name": "Compound_26844", "mw": 310.49 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)CC(=O)NC2=CC=C(C=C2)C(=O)OCC[NH+](CC)CC.[Cl-].[Cl-]", "cid": 26845, "name": "Compound_26845", "mw": 613.58 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)CC(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC", "cid": 26846, "name": "Compound_26846", "mw": 540.66 }, { "smiles": "C[NH+](C)CCC1=CC(=NO1)C2=CC=CC=N2.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 26847, "name": "Compound_26847", "mw": 409.4 }, { "smiles": "CN(C)CCC1=CC(=NO1)C2=CC=CC=N2", "cid": 26848, "name": "Compound_26848", "mw": 217.27 }, { "smiles": "CC[NH+](CC)CCC1=CC(=NO1)C2=CC=CC=N2.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 26849, "name": "Compound_26849", "mw": 437.45 }, { "smiles": "CCN(CC)CCC1=CC(=NO1)C2=CC=CC=N2", "cid": 26850, "name": "Compound_26850", "mw": 245.33 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(=O)C", "cid": 26851, "name": "Compound_26851", "mw": 235.33 }, { "smiles": "C1=CC2=C(C=C1C(F)(F)F)NC(=O)O2", "cid": 26852, "name": "Compound_26852", "mw": 203.12 }, { "smiles": "C1=CC2=C(C=C1Br)NC(=O)O2", "cid": 26853, "name": "Compound_26853", "mw": 214.02 }, { "smiles": "C1CN(CCN1CCCN2C3=C(C=CC(=C3)Cl)OC2=O)CCO", "cid": 26854, "name": "Compound_26854", "mw": 339.82 }, { "smiles": "C1CN(CCN1CCCN2C3=CC=CC=C3OC2=O)CCO", "cid": 26855, "name": "Compound_26855", "mw": 305.38 }, { "smiles": "C1=CC2=C(C=C1N)NC(=O)O2", "cid": 26856, "name": "Compound_26856", "mw": 150.14 }, { "smiles": "CCN(CC)C(CN1CCC(CC1)(C2=CC=CC=C2)C(=O)OCC)C3=CC=CC=C3", "cid": 26858, "name": "Compound_26858", "mw": 408.59 }, { "smiles": "C1CN(CCN1CCC2CNC(=O)O2)C3=CC=CC=C3", "cid": 26859, "name": "Compound_26859", "mw": 275.35 }, { "smiles": "CCC1=COC2=CC=CC=C2C1=O", "cid": 26860, "name": "Compound_26860", "mw": 174.2 }, { "smiles": "CCOC(=O)C1=CC(=O)C2=CC=CC=C2O1", "cid": 26861, "name": "Compound_26861", "mw": 218.21 }, { "smiles": "COC1=CC=CC=C1C=CC(=O)O", "cid": 26862, "name": "Compound_26862", "mw": 178.19 }, { "smiles": "CN1C(=O)C(=CC2=CC=C(C=C2)Cl)NC1=O", "cid": 26864, "name": "Compound_26864", "mw": 236.66 }, { "smiles": "COC(=O)CN1CC1", "cid": 26865, "name": "Compound_26865", "mw": 115.13 }, { "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].[Mn+2]", "cid": 26866, "name": "Compound_26866", "mw": 531.47 }, { "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].[Ni+2]", "cid": 26867, "name": "Compound_26867", "mw": 535.23 }, { "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].[Co+2]", "cid": 26868, "name": "Compound_26868", "mw": 535.47 }, { "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].[Cu+2]", "cid": 26869, "name": "Compound_26869", "mw": 540.08 }, { "smiles": "CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C=CC=C3O", "cid": 26871, "name": "Compound_26871", "mw": 272.35 }, { "smiles": "CN(C(=O)C(=O)N(C)[N+](=O)[O-])[N+](=O)[O-]", "cid": 26872, "name": "Compound_26872", "mw": 206.11 }, { "smiles": "CN1CC2=CC=CC=C2CO1", "cid": 26875, "name": "Compound_26875", "mw": 149.19 }, { "smiles": "CCCCNC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", "cid": 26876, "name": "Compound_26876", "mw": 390.44 }, { "smiles": "CCCCCNC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", "cid": 26877, "name": "Compound_26877", "mw": 404.47 }, { "smiles": "CCCCCCNC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", "cid": 26878, "name": "Compound_26878", "mw": 418.49 }, { "smiles": "C1CSC2=N[C@H](CN21)C3=CC=CC=C3", "cid": 26879, "name": "Compound_26879", "mw": 204.3 }, { "smiles": "CC(=O)NC1=CC=C(S1)C2=CC=CC=C2", "cid": 26880, "name": "Compound_26880", "mw": 217.29 }, { "smiles": "COC1=CC(=C(C=C1)O)C(=O)C2=CC=CC=C2", "cid": 26881, "name": "Compound_26881", "mw": 228.25 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)N3CCCCC3)C4=CC=CC=C4", "cid": 26883, "name": "Compound_26883", "mw": 420.6 }, { "smiles": "COC1=C(C=C(C=C1)C=CC(=O)N)OC", "cid": 26884, "name": "Compound_26884", "mw": 207.23 }, { "smiles": "C1C[NH+](CC=C1C2=CC=CC=C2)CCCC(=O)C3=CC=CC=C3.[Cl-]", "cid": 26885, "name": "Compound_26885", "mw": 341.88 }, { "smiles": "C1CN(CC=C1C2=CC=CC=C2)CCCC(=O)C3=CC=CC=C3", "cid": 26886, "name": "Compound_26886", "mw": 305.42 }, { "smiles": "CC(=[NH2+])OC.[Cl-]", "cid": 26887, "name": "Compound_26887", "mw": 109.56 }, { "smiles": "CC(=N)OC", "cid": 26888, "name": "Compound_26888", "mw": 73.09 }, { "smiles": "CC1=CC2=C(C=C1)SC(=N2)N", "cid": 26889, "name": "Compound_26889", "mw": 164.23 }, { "smiles": "CCCCCOC(=O)C1=CC=C(C=C1)N(C)C", "cid": 26890, "name": "Compound_26890", "mw": 235.33 }, { "smiles": "CC1=CC=C(C=C1)C(CCN(C)C)(C#N)C(C)C", "cid": 26891, "name": "Compound_26891", "mw": 244.38 }, { "smiles": "CCCC1=CC=C(C=C1)C(CCN(C)C)(C#N)C(C)C", "cid": 26892, "name": "Compound_26892", "mw": 272.44 }, { "smiles": "CC(C)C1=CC=C(C=C1)C(CCN(C)C)(C#N)C(C)C", "cid": 26893, "name": "Compound_26893", "mw": 272.44 }, { "smiles": "CC(C)CC1=CC=C(C=C1)C(CCN(C)C)(C#N)C(C)C", "cid": 26894, "name": "Compound_26894", "mw": 286.46 }, { "smiles": "CC(C)C(CCN(C)C)(C#N)C1=CC=C(C=C1)Cl", "cid": 26895, "name": "Compound_26895", "mw": 264.8 }, { "smiles": "CC1=CC=C(C=C1)C(CCN(C)C)(C(C)C)C(=O)N", "cid": 26896, "name": "Compound_26896", "mw": 262.4 }, { "smiles": "CCCC1=CC=C(C=C1)C(CCN(C)C)(C(C)C)C(=O)N", "cid": 26897, "name": "Compound_26897", "mw": 290.45 }, { "smiles": "CC(C)C1=CC=C(C=C1)C(CCN(C)C)(C(C)C)C(=O)N", "cid": 26898, "name": "Compound_26898", "mw": 290.45 }, { "smiles": "CC(C)CC1=CC=C(C=C1)C(CCN(C)C)(C(C)C)C(=O)N", "cid": 26899, "name": "Compound_26899", "mw": 304.48 }, { "smiles": "CC(C)C(CCN(C)C)(C1=CC=C(C=C1)C(C)(C)C)C(=O)N", "cid": 26900, "name": "Compound_26900", "mw": 304.48 }, { "smiles": "CC(C)C(CCN(C)C)(C1=CC=C(C=C1)OC)C(=O)N", "cid": 26901, "name": "Compound_26901", "mw": 278.4 }, { "smiles": "CC(C)C(CCN(C)C)(C1=CC=C(C=C1)F)C(=O)N", "cid": 26902, "name": "Compound_26902", "mw": 266.36 }, { "smiles": "CC(C)N(CCC1=CNC2=CC=CC=C21)C(C)C", "cid": 26903, "name": "Compound_26903", "mw": 244.38 }, { "smiles": "C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C(=O)(C(=O)[O-])[O-].[Fe+2]", "cid": 26904, "name": "Compound_26904", "mw": 504.28 }, { "smiles": "CC1=CC2=C(C(=O)C=CC2=O)C(=C1)O", "cid": 26905, "name": "Compound_26905", "mw": 188.18 }, { "smiles": "C=CCOC1=CC=C(C=C1)CC(=O)NO", "cid": 26907, "name": "Compound_26907", "mw": 207.23 }, { "smiles": "CC(C)C(CCN(C)C)(C#N)C1=CC=C(C=C1)C(C)(C)C", "cid": 26908, "name": "Compound_26908", "mw": 286.46 }, { "smiles": "CC(C)C(CCN(C)C)(C#N)C1=CC=C(C=C1)OC", "cid": 26909, "name": "Compound_26909", "mw": 260.38 }, { "smiles": "CC(C)C(CCN(C)C)(C1=CC=C(C=C1)Cl)C(=O)N", "cid": 26910, "name": "Compound_26910", "mw": 282.82 }, { "smiles": "CC1=CC2=C(C=C1)N(C(=CC=CC=CC3=[N+](C4=C(S3)C=C(C=C4)C)C)S2)C.[I-]", "cid": 26911, "name": "Compound_26911", "mw": 518.49 }, { "smiles": "CCN1C2=C(C=C(C=C2)OC)SC1=CC=CC=CC3=[N+](C4=C(S3)C=C(C=C4)OC)CC.[I-]", "cid": 26913, "name": "Compound_26913", "mw": 578.54 }, { "smiles": "CN1C2=C(C=C(C=C2)Cl)SC1=CC=CC=CC3=[N+](C4=C(S3)C=C(C=C4)Cl)C.[I-]", "cid": 26915, "name": "Compound_26915", "mw": 559.33 }, { "smiles": "C1CN(CCC1C2(CCC(=O)NC2=O)C3=CC=CC=C3)CC=CC4=CC=CC=C4", "cid": 26917, "name": "Compound_26917", "mw": 388.51 }, { "smiles": "C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC(=C(C=C3)Cl)Cl", "cid": 26918, "name": "Compound_26918", "mw": 338.15 }, { "smiles": "CCCCC1=CC(=C(C=C1)CCCC)CCCC", "cid": 26919, "name": "Compound_26919", "mw": 246.44 }, { "smiles": "C[N+](C)(C)C(=C)Br.[Br-]", "cid": 26920, "name": "Compound_26920", "mw": 244.96 }, { "smiles": "C(=N)(N)SSC(=N)N", "cid": 26923, "name": "Compound_26923", "mw": 150.23 }, { "smiles": "CC(=O)OC1=CC2=C(C(=C1)OC(=O)C)C(=O)C(=C(O2)C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C", "cid": 26925, "name": "Compound_26925", "mw": 570.46 }, { "smiles": "CCOP(=O)(OCC)ON=C(C#N)C1=CC=CC=C1", "cid": 26926, "name": "Compound_26926", "mw": 282.24 }, { "smiles": "CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1", "cid": 26927, "name": "Compound_26927", "mw": 298.3 }, { "smiles": "CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1Cl", "cid": 26928, "name": "Compound_26928", "mw": 332.75 }, { "smiles": "CCCCCCCCCCOC1=C(C=C(C=C1OC)C(=O)N)OC", "cid": 26929, "name": "Compound_26929", "mw": 337.46 }, { "smiles": "C1CC[NH+](CC1)CCSC2=NC3=C(O2)C=CC(=C3)Cl.[Cl-]", "cid": 26930, "name": "Compound_26930", "mw": 333.28 }, { "smiles": "C1CCN(CC1)CCSC2=NC3=C(O2)C=CC(=C3)Cl", "cid": 26931, "name": "Compound_26931", "mw": 296.82 }, { "smiles": "C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C3=NC4=NC(=NC5=C6C(=C([N-]5)N=C7C8=C(C(=C(C(=C8Cl)Cl)Cl)Cl)C(=N7)N=C2[N-]3)C(=C(C(=C6Cl)Cl)Cl)Cl)C9=C4C(=C(C(=C9Cl)Cl)Cl)Cl.[Cu+2]", "cid": 26932, "name": "Compound_26932", "mw": 1127.2 }, { "smiles": "C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C3=NC4=NC(=NC5=NC(=NC6=C7C(=C(N6)NC2=N3)C(=C(C(=C7Cl)Cl)Cl)Cl)C8=C5C(=C(C(=C8Cl)Cl)Cl)Cl)C9=C4C(=C(C(=C9Cl)Cl)Cl)Cl", "cid": 26933, "name": "Compound_26933", "mw": 1065.67 }, { "smiles": "C[C@H]([C@H](C1=CC=CC=C1)O)N", "cid": 26934, "name": "Compound_26934", "mw": 151.21 }, { "smiles": "C1CN(C2=CC=CC=C21)CCC3=CC=CC=N3", "cid": 26935, "name": "Compound_26935", "mw": 224.31 }, { "smiles": "CC(C)C1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3", "cid": 26936, "name": "Compound_26936", "mw": 310.35 }, { "smiles": "CC(CN(C)C)C(C)(CC1=CC=C(C=C1)Cl)O", "cid": 26937, "name": "Compound_26937", "mw": 255.79 }, { "smiles": "CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].[K+].[K+].[K+].[K+]", "cid": 26938, "name": "Compound_26938", "mw": 358.39 }, { "smiles": "CC(C)C1=CC(=CC=C1)C(C)(C)O", "cid": 26939, "name": "Compound_26939", "mw": 178.27 }, { "smiles": "C1=CC(=CC=C1N)OC2=C(C=C(C=C2)Cl)Cl", "cid": 26940, "name": "Compound_26940", "mw": 254.12 }, { "smiles": "CC1=CC=CC=C1C[NH3+].[Cl-]", "cid": 26942, "name": "Compound_26942", "mw": 157.64 }, { "smiles": "CCN(CC)CCN1C2=CC=CC=C2C(=O)NC3=CC=CC=C31", "cid": 26943, "name": "Compound_26943", "mw": 309.41 }, { "smiles": "C1=C(NC=N1)CC(C(=O)[O-])N.C1=C(NC=N1)CC(C(=O)[O-])N.[Co+2]", "cid": 26944, "name": "Compound_26944", "mw": 367.23 }, { "smiles": "CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Fe+2]", "cid": 26945, "name": "Compound_26945", "mw": 616.5 }, { "smiles": "CC(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C", "cid": 26948, "name": "Compound_26948", "mw": 356.42 }, { "smiles": "CN(CC1=CC=CC=C1)[Si](C)(C)C", "cid": 26949, "name": "Compound_26949", "mw": 193.37 }, { "smiles": "CCCOC1=CC=C(C=C1)C(=S)OCCCN(C)C", "cid": 26950, "name": "Compound_26950", "mw": 281.42 }, { "smiles": "CC(C)C1=NC=C(N1C)[N+](=O)[O-]", "cid": 26951, "name": "Compound_26951", "mw": 169.18 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)NC5=CC=CC=C5", "cid": 26952, "name": "Compound_26952", "mw": 410.43 }, { "smiles": "CC(CC1=CC=C(C=C1)Cl)[NH2+]CC2=CC=CO2.[Cl-]", "cid": 26953, "name": "Compound_26953", "mw": 286.2 }, { "smiles": "CC(CC1=CC=C(C=C1)Cl)NCC2=CC=CO2", "cid": 26954, "name": "Compound_26954", "mw": 249.74 }, { "smiles": "CC1=C(C(CCC1)(C)C)C=CC(=O)C", "cid": 26955, "name": "Compound_26955", "mw": 192.3 }, { "smiles": "C[N+](=NCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[O-]", "cid": 26956, "name": "Compound_26956", "mw": 252.22 }, { "smiles": "CCCCCCCCCCCCN.CCCCCCCCCCCCNP(=O)(O)OCC", "cid": 26957, "name": "Compound_26957", "mw": 478.74 }, { "smiles": "CCCCCCCCCCCCNP(=O)(O)OCC", "cid": 26958, "name": "Compound_26958", "mw": 293.39 }, { "smiles": "CC[NH+](CC)CCC1=CC(=NO1)C2=CN=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 26959, "name": "Compound_26959", "mw": 437.45 }, { "smiles": "CCN(CC)CCC1=CC(=NO1)C2=CN=CC=C2", "cid": 26960, "name": "Compound_26960", "mw": 245.33 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=C(C=C1C)OCC2=CC=CC=C2)C.[Cl-]", "cid": 26961, "name": "Compound_26961", "mw": 376.93 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1C)OCC2=CC=CC=C2)C", "cid": 26962, "name": "Compound_26962", "mw": 340.47 }, { "smiles": "CC(=CC(=O)O)C(C)(C)C(=O)C", "cid": 26963, "name": "Compound_26963", "mw": 170.21 }, { "smiles": "C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O.Cl", "cid": 26964, "name": "Compound_26964", "mw": 293.71 }, { "smiles": "C[Si](C)(C)O[Si](C)(C)C1=CC=CC=C1", "cid": 26965, "name": "Compound_26965", "mw": 224.45 }, { "smiles": "C[Si](C)(C1=CC=CC=C1)O[Si](C)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 26966, "name": "Compound_26966", "mw": 348.59 }, { "smiles": "C1(=NC(=NC(=N1)Br)Br)Br", "cid": 26967, "name": "Compound_26967", "mw": 317.77 }, { "smiles": "C=C(C=O)Br", "cid": 26969, "name": "Compound_26969", "mw": 134.96 }, { "smiles": "CCCCC1C(O1)C", "cid": 26970, "name": "Compound_26970", "mw": 114.19 }, { "smiles": "C[NH+](C)CCN1C=CC=C1C(=O)C2=CC=C(C=C2)F.[Cl-]", "cid": 26971, "name": "Compound_26971", "mw": 296.77 }, { "smiles": "CN(C)CCN1C=CC=C1C(=O)C2=CC=C(C=C2)F", "cid": 26972, "name": "Compound_26972", "mw": 260.31 }, { "smiles": "CC(=NN(CCCl)CCCl)C", "cid": 26973, "name": "Compound_26973", "mw": 197.11 }, { "smiles": "CCCCCC1=CC=C(C=C1)O", "cid": 26975, "name": "Compound_26975", "mw": 164.25 }, { "smiles": "C1=CC2=C(C(=C1)S(=O)(=O)[O-])C(=O)C3=C(C2=O)C=CC=C3S(=O)(=O)[O-].[K+].[K+]", "cid": 26976, "name": "Compound_26976", "mw": 444.52 }, { "smiles": "CC(C)C(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)OC3CCCCC3", "cid": 26977, "name": "Compound_26977", "mw": 395.59 }, { "smiles": "CC(C)C(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)OCC=C", "cid": 26978, "name": "Compound_26978", "mw": 353.51 }, { "smiles": "CSC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 26980, "name": "Compound_26980", "mw": 259.55 }, { "smiles": "CSC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC", "cid": 26981, "name": "Compound_26981", "mw": 290.63 }, { "smiles": "C1CC2CCC1C=C2C#N", "cid": 26982, "name": "Compound_26982", "mw": 133.19 }, { "smiles": "CCCCC=CCCCCCCOC(=O)C", "cid": 26983, "name": "Compound_26983", "mw": 226.36 }, { "smiles": "C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C.C(=CC(=O)O)C(=O)O", "cid": 26986, "name": "Compound_26986", "mw": 459.97 }, { "smiles": "C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C", "cid": 26987, "name": "Compound_26987", "mw": 343.9 }, { "smiles": "C1(=C(C2(C3(C(C1(C2(Cl)Cl)Cl)(C(=C(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 26988, "name": "Compound_26988", "mw": 545.55 }, { "smiles": "CCCC(C)C(CC)O", "cid": 26989, "name": "Compound_26989", "mw": 130.23 }, { "smiles": "CCOP(=O)(N1CC1(C)C)N2CC2(C)C", "cid": 26990, "name": "Compound_26990", "mw": 232.26 }, { "smiles": "CCOP(=S)(OCC)SC1=NC(=NC(=N1)Cl)Cl", "cid": 26992, "name": "Compound_26992", "mw": 334.19 }, { "smiles": "CN(C)C1=NC(=[N+](C)C)SS1.OS(=O)(=O)[O-]", "cid": 26994, "name": "Compound_26994", "mw": 287.39 }, { "smiles": "CC(=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])Br", "cid": 26995, "name": "Compound_26995", "mw": 303.07 }, { "smiles": "CCCC[NH2+]CC(=O)NC1=C(C=C(C=C1C)OCC2=CC=CC=C2)C.[Cl-]", "cid": 26996, "name": "Compound_26996", "mw": 376.93 }, { "smiles": "CCCCNCC(=O)NC1=C(C=C(C=C1C)OCC2=CC=CC=C2)C", "cid": 26997, "name": "Compound_26997", "mw": 340.47 }, { "smiles": "C1=CC=NC(=C1)[N+](=O)[O-]", "cid": 26998, "name": "Compound_26998", "mw": 124.1 }, { "smiles": "CCN(CC)C(=O)CNC1=CC=CC=C1OCC", "cid": 26999, "name": "Compound_26999", "mw": 250.34 }, { "smiles": "CC1=C(C(=CC=C1)C(=O)OC)C", "cid": 27000, "name": "Compound_27000", "mw": 164.2 }, { "smiles": "CCCCOC1=C(C=CC(=C1)N)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 27001, "name": "Compound_27001", "mw": 344.88 }, { "smiles": "CN1C(=O)C(C(=O)N(C1=O)C)CC2=CC=CC=C2", "cid": 27002, "name": "Compound_27002", "mw": 246.27 }, { "smiles": "C1COCCN1C(C=O)C#N", "cid": 27003, "name": "Compound_27003", "mw": 154.17 }, { "smiles": "C1CCC(C1)C(C2=CC=CC=C2)(C(=O)OCCCC3CC[NH+](CC3)C4=CC=CC=C4)O.[Cl-]", "cid": 27004, "name": "Compound_27004", "mw": 458.04 }, { "smiles": "C1CCC(C1)C(C2=CC=CC=C2)(C(=O)OCCCC3CCN(CC3)C4=CC=CC=C4)O", "cid": 27005, "name": "Compound_27005", "mw": 421.58 }, { "smiles": "CCOC(=O)C1=CN=CN1C2CCCC3=CC=CC=C23.[N+](=O)(O)[O-]", "cid": 27006, "name": "Compound_27006", "mw": 333.34 }, { "smiles": "CCOC(=O)C1=CN=CN1C2CCCC3=CC=CC=C23", "cid": 27007, "name": "Compound_27007", "mw": 270.33 }, { "smiles": "CNC(=O)OC1=C(C=C(C=C1)CC=C)OC", "cid": 27008, "name": "Compound_27008", "mw": 221.26 }, { "smiles": "CC=CC1=CC(=C(C=C1)OC(=O)NC)OC", "cid": 27009, "name": "Compound_27009", "mw": 221.26 }, { "smiles": "CC1(CCC(O1)(C)C)C", "cid": 27010, "name": "Compound_27010", "mw": 128.21 }, { "smiles": "COC1=C(C=C(C=C1)Br)Br", "cid": 27011, "name": "Compound_27011", "mw": 265.93 }, { "smiles": "C1C[NH2+]CC2=CC3=C(C=C21)OCO3.[Cl-]", "cid": 27012, "name": "Compound_27012", "mw": 213.66 }, { "smiles": "C1CNCC2=CC3=C(C=C21)OCO3", "cid": 27013, "name": "Compound_27013", "mw": 177.2 }, { "smiles": "CCN(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)C(=O)C3=CC=CC=C3[N+](=O)[O-]", "cid": 27014, "name": "Compound_27014", "mw": 380.4 }, { "smiles": "C[NH+](C)C(CC1=CC2=C(C=C1)OCCO2)C3=CC=CC=C3.[Cl-]", "cid": 27015, "name": "Compound_27015", "mw": 319.83 }, { "smiles": "CN(C)C(CC1=CC2=C(C=C1)OCCO2)C3=CC=CC=C3", "cid": 27016, "name": "Compound_27016", "mw": 283.37 }, { "smiles": "CSC1=NC(=NC(=N1)C2=CC=CC=C2)SC", "cid": 27017, "name": "Compound_27017", "mw": 249.36 }, { "smiles": "CCN(CC)CCNCCOC1=CC(=NN1C2=CC=CC=C2)C", "cid": 27018, "name": "Compound_27018", "mw": 316.45 }, { "smiles": "CC1=NN(C(=C1)OCCN(C)CCO)C2=CC=CC=C2", "cid": 27019, "name": "Compound_27019", "mw": 275.35 }, { "smiles": "C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Br)O)Br)Br)O)Br", "cid": 27020, "name": "Compound_27020", "mw": 647.89 }, { "smiles": "CC1(C2CCC1(C(=O)C2=CC3=CC=CC=C3)C)C", "cid": 27021, "name": "Compound_27021", "mw": 240.35 }, { "smiles": "COC1=CC=C(C=C1)C(=O)NNC2=CC=CC=C2", "cid": 27022, "name": "Compound_27022", "mw": 242.28 }, { "smiles": "C1=CC=C(C=C1)NNC(=O)C2=CC=C(C=C2)Cl", "cid": 27023, "name": "Compound_27023", "mw": 246.7 }, { "smiles": "CC(C[NH3+])C1(C2=CC=CC=C2C3=CC=CC=C31)O.[Cl-]", "cid": 27024, "name": "Compound_27024", "mw": 275.78 }, { "smiles": "CC(CN)C1(C2=CC=CC=C2C3=CC=CC=C31)O", "cid": 27025, "name": "Compound_27025", "mw": 239.32 }, { "smiles": "CC1CCN(CC1)N=O", "cid": 27026, "name": "Compound_27026", "mw": 128.18 }, { "smiles": "C(C(Cl)Cl)(C(Cl)Cl)Cl", "cid": 27027, "name": "Compound_27027", "mw": 216.32 }, { "smiles": "CCOC(=O)C(C#N)N=NC1=CC=CC=C1", "cid": 27028, "name": "Compound_27028", "mw": 217.23 }, { "smiles": "C1C2=C(C3=C1C=C(C=C3)[N+](=O)[O-])C(=CC=C2)[N+](=O)[O-]", "cid": 27047, "name": "Compound_27047", "mw": 256.22 }, { "smiles": "CCC1=C(C(=O)N(C2=CC=CC=C21)C)C", "cid": 27048, "name": "Compound_27048", "mw": 201.27 }, { "smiles": "C1=CC(=CC=C1CCCC(=O)O)N", "cid": 27049, "name": "Compound_27049", "mw": 179.22 }, { "smiles": "CC(=O)SC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 27050, "name": "Compound_27050", "mw": 197.21 }, { "smiles": "CC(=O)C1(C(O1)(C)C)C", "cid": 27053, "name": "Compound_27053", "mw": 128.17 }, { "smiles": "C1=CC=C(C(=C1)CCO)[N+](=O)[O-]", "cid": 27054, "name": "Compound_27054", "mw": 167.16 }, { "smiles": "CCOC(=O)C(CC(=O)C1=CC=CC=C1)[NH2+]CCO.[Cl-]", "cid": 27055, "name": "Compound_27055", "mw": 301.77 }, { "smiles": "CCOC(=O)C(CC(=O)C1=CC=CC=C1)NCCO", "cid": 27056, "name": "Compound_27056", "mw": 265.31 }, { "smiles": "C1=CC(=C(N=C1)[N+](=O)[O-])O", "cid": 27057, "name": "Compound_27057", "mw": 140.1 }, { "smiles": "CCO[Si](CNCCCCCCN)(OCC)OCC", "cid": 27058, "name": "Compound_27058", "mw": 292.5 }, { "smiles": "CCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O", "cid": 27060, "name": "Compound_27060", "mw": 270.33 }, { "smiles": "C1CC(C=C1)OC2CCC=C2", "cid": 27061, "name": "Compound_27061", "mw": 150.22 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4C(O4)C5=CC=CC=C35", "cid": 27062, "name": "Compound_27062", "mw": 244.29 }, { "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+].[Co]", "cid": 27063, "name": "Compound_27063", "mw": 395.14 }, { "smiles": "CC1=CC(=C(C(=C1C#[N+][O-])C)C#[N+][O-])C", "cid": 27064, "name": "Compound_27064", "mw": 202.21 }, { "smiles": "CC(=O)N[NH2+]CCCC1=CC=CC=C1.C(=O)(C(=O)[O-])O", "cid": 27065, "name": "Compound_27065", "mw": 282.3 }, { "smiles": "CC(=O)NNCCCC1=CC=CC=C1", "cid": 27066, "name": "Compound_27066", "mw": 192.26 }, { "smiles": "CCC12CCC3C(C1C[C@H](C2O)O)CCC4=C3C=CC(=C4)O", "cid": 27067, "name": "Compound_27067", "mw": 302.41 }, { "smiles": "C1=CC=C(C=C1)C2=C(C=CC(=C2)O)CC[NH3+].[Cl-]", "cid": 27068, "name": "Compound_27068", "mw": 249.74 }, { "smiles": "C1=CC=C(C=C1)C2=C(C=CC(=C2)O)CCN", "cid": 27069, "name": "Compound_27069", "mw": 213.28 }, { "smiles": "C1COC2=C(O1)C=CC(=C2)CC(C3=CC=CC=C3)[NH3+].[Cl-]", "cid": 27070, "name": "Compound_27070", "mw": 291.78 }, { "smiles": "C1COC2=C(O1)C=CC(=C2)CC(C3=CC=CC=C3)N", "cid": 27071, "name": "Compound_27071", "mw": 255.32 }, { "smiles": "CC1=CC(=C(C=C1)Cl)OCC(CNC(C)(C)C)O.Cl", "cid": 27072, "name": "Compound_27072", "mw": 308.25 }, { "smiles": "C[NH+](C)CCOC(=O)C1=CC=CC=C1SCC2=CC=CC=C2.[Cl-]", "cid": 27073, "name": "Compound_27073", "mw": 351.9 }, { "smiles": "CN(C)CCOC(=O)C1=CC=CC=C1SCC2=CC=CC=C2", "cid": 27074, "name": "Compound_27074", "mw": 315.44 }, { "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)C", "cid": 27075, "name": "Compound_27075", "mw": 236.18 }, { "smiles": "CCCCC[NH+](CCCCC)CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 27077, "name": "Compound_27077", "mw": 356.94 }, { "smiles": "CCCCCN(CCCCC)CCOC(=O)C1=CC=C(C=C1)N", "cid": 27078, "name": "Compound_27078", "mw": 320.48 }, { "smiles": "CCCCC[NH+](CCCCC)CCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 27079, "name": "Compound_27079", "mw": 370.97 }, { "smiles": "CCCCCN(CCCCC)CCCOC(=O)C1=CC=C(C=C1)N", "cid": 27080, "name": "Compound_27080", "mw": 334.5 }, { "smiles": "CCC(C)[NH+](CCOC(=O)C1=CC=C(C=C1)N)C(C)CC.[Cl-]", "cid": 27081, "name": "Compound_27081", "mw": 328.88 }, { "smiles": "CCC(C)N(CCOC(=O)C1=CC=C(C=C1)N)C(C)CC", "cid": 27082, "name": "Compound_27082", "mw": 292.42 }, { "smiles": "CC(C)C[NH+](CCOC(=O)C1=CC=C(C=C1)N)CC(C)C.[Cl-]", "cid": 27083, "name": "Compound_27083", "mw": 328.88 }, { "smiles": "CC(C)CN(CCOC(=O)C1=CC=C(C=C1)N)CC(C)C", "cid": 27084, "name": "Compound_27084", "mw": 292.42 }, { "smiles": "CC(C)CC[NH+](CCC(C)C)CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 27085, "name": "Compound_27085", "mw": 356.94 }, { "smiles": "CC(C)CCN(CCC(C)C)CCOC(=O)C1=CC=C(C=C1)N", "cid": 27086, "name": "Compound_27086", "mw": 320.48 }, { "smiles": "CCC(C)[NH+](CCCOC(=O)C1=CC=C(C=C1)N)C(C)CC.[Cl-]", "cid": 27087, "name": "Compound_27087", "mw": 342.91 }, { "smiles": "CCC(C)N(CCCOC(=O)C1=CC=C(C=C1)N)C(C)CC", "cid": 27088, "name": "Compound_27088", "mw": 306.45 }, { "smiles": "CC(C)CC[NH+](CCCOC(=O)C1=CC=C(C=C1)N)CCC(C)C.[Cl-]", "cid": 27089, "name": "Compound_27089", "mw": 370.97 }, { "smiles": "CC(C)CCN(CCCOC(=O)C1=CC=C(C=C1)N)CCC(C)C", "cid": 27090, "name": "Compound_27090", "mw": 334.5 }, { "smiles": "CC[NH+](CC)CCCCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 27091, "name": "Compound_27091", "mw": 314.86 }, { "smiles": "CCN(CC)CCCCCOC(=O)C1=CC=C(C=C1)N", "cid": 27092, "name": "Compound_27092", "mw": 278.4 }, { "smiles": "CCC[NH+](CCC)CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 27093, "name": "Compound_27093", "mw": 300.83 }, { "smiles": "CCCN(CCC)CCOC(=O)C1=CC=C(C=C1)N", "cid": 27094, "name": "Compound_27094", "mw": 264.37 }, { "smiles": "CC(C)[NH+](CCCOC(=O)C1=CC=C(C=C1)N)C(C)C.[Cl-]", "cid": 27095, "name": "Compound_27095", "mw": 314.86 }, { "smiles": "CC(C)N(CCCOC(=O)C1=CC=C(C=C1)N)C(C)C", "cid": 27096, "name": "Compound_27096", "mw": 278.4 }, { "smiles": "CCCC[NH+](CCCC)CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 27097, "name": "Compound_27097", "mw": 328.88 }, { "smiles": "CCCCN(CCCC)CCOC(=O)C1=CC=C(C=C1)N", "cid": 27098, "name": "Compound_27098", "mw": 292.42 }, { "smiles": "CCC(CCSCC(CC1CCCO1)CC2=CC=CC3=CC=CC=C32)[NH2+]C.C(=O)(C(=O)[O-])O", "cid": 27101, "name": "Compound_27101", "mw": 475.65 }, { "smiles": "CCC(CCSCC(CC1CCCO1)CC2=CC=CC3=CC=CC=C32)NC", "cid": 27102, "name": "Compound_27102", "mw": 385.62 }, { "smiles": "C1CC[NH+](CC1)CCC2CCC(O2)CC(CS)C3=CC=CC4=CC=CC=C43.C(=O)(C(=O)[O-])O", "cid": 27103, "name": "Compound_27103", "mw": 473.64 }, { "smiles": "C1CCN(CC1)CCC2CCC(O2)CC(CS)C3=CC=CC4=CC=CC=C43", "cid": 27104, "name": "Compound_27104", "mw": 383.6 }, { "smiles": "C1CC(OC1)CC(CC2=CC=CC3=CC=CC=C32)CSCC[NH+]4CCOCC4.C(=O)(C(=O)[O-])O", "cid": 27105, "name": "Compound_27105", "mw": 489.63 }, { "smiles": "C1CC(OC1)CC(CC2=CC=CC3=CC=CC=C32)CSCCN4CCOCC4", "cid": 27106, "name": "Compound_27106", "mw": 399.6 }, { "smiles": "CCNC1=C(N(N(C1=O)C2=CC=CC=C2)C)C", "cid": 27107, "name": "Compound_27107", "mw": 231.3 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C(=O)C3=CC(=CC=C3)Br", "cid": 27108, "name": "Compound_27108", "mw": 400.28 }, { "smiles": "CCN(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)C(=O)C3=CC=C(C=C3)Cl", "cid": 27109, "name": "Compound_27109", "mw": 369.85 }, { "smiles": "CCN(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)C(=O)C3=CC=CC=C3", "cid": 27110, "name": "Compound_27110", "mw": 335.41 }, { "smiles": "CCN(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]", "cid": 27111, "name": "Compound_27111", "mw": 380.4 }, { "smiles": "CCN(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)C(=O)C3=CC(=CC=C3)[N+](=O)[O-]", "cid": 27112, "name": "Compound_27112", "mw": 380.4 }, { "smiles": "CCN(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)C(=O)C3=CC=C(C=C3)N", "cid": 27113, "name": "Compound_27113", "mw": 350.42 }, { "smiles": "CCN(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)C(=O)C3=CC=CC=C3N", "cid": 27114, "name": "Compound_27114", "mw": 350.42 }, { "smiles": "CCN(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)C(=O)C3=CC(=CC=C3)N", "cid": 27115, "name": "Compound_27115", "mw": 350.42 }, { "smiles": "CC(C)(CO)[N+](C)(C)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)C(C)(C)CO.[Br-].[Br-]", "cid": 27116, "name": "Compound_27116", "mw": 630.46 }, { "smiles": "CCCCCCCCCC(=O)OCCCl", "cid": 27118, "name": "Compound_27118", "mw": 234.77 }, { "smiles": "C[N+](C)(C)C1=CC=C(C=C1)[N+](=O)[O-].[Cl-]", "cid": 27119, "name": "Compound_27119", "mw": 216.67 }, { "smiles": "CC12CC[C@@H]3C4=C(CCN3[C@@H]1CC[C@]2(C#C)O)C=C(C=C4)OC", "cid": 27122, "name": "Compound_27122", "mw": 311.43 }, { "smiles": "CCCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)CO", "cid": 27123, "name": "Compound_27123", "mw": 444.57 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C=CC(=O)C3=CC=CC=C3", "cid": 27124, "name": "Compound_27124", "mw": 318.38 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H]([C@H]([C@@H]2O)O)O)CCC4=C3C=CC(=C4)O", "cid": 27125, "name": "Compound_27125", "mw": 304.39 }, { "smiles": "CC(CCCl)(Cl)Cl", "cid": 27126, "name": "Compound_27126", "mw": 161.46 }, { "smiles": "CN(C)C(C#N)C1=CC=C(C=C1)Cl", "cid": 27129, "name": "Compound_27129", "mw": 194.66 }, { "smiles": "CC(C)C(CCN(C)C)(C#N)C1=CC=C(C=C1)F", "cid": 27130, "name": "Compound_27130", "mw": 248.34 }, { "smiles": "COC1=CC2=C(C=C1)SC(=O)N2", "cid": 27132, "name": "Compound_27132", "mw": 181.22 }, { "smiles": "C1CC1NC(=O)C2=CC=CC=C2", "cid": 27133, "name": "Compound_27133", "mw": 161.2 }, { "smiles": "CCSCCOC(=O)C=C", "cid": 27134, "name": "Compound_27134", "mw": 160.24 }, { "smiles": "C1CN(C1)N=O", "cid": 27135, "name": "Compound_27135", "mw": 86.09 }, { "smiles": "C(COCC(C(=O)O)N)N", "cid": 27136, "name": "Compound_27136", "mw": 148.16 }, { "smiles": "CC(C)CC(C)(C)CC(C)(C)CC(C)(C)C", "cid": 27137, "name": "Compound_27137", "mw": 226.45 }, { "smiles": "CNCC(C1=CC(=CC=C1)C(F)(F)F)OC.Cl", "cid": 27138, "name": "Compound_27138", "mw": 269.69 }, { "smiles": "CNCC(C1=CC(=CC=C1)C(F)(F)F)OC", "cid": 27139, "name": "Compound_27139", "mw": 233.23 }, { "smiles": "C[NH+](C)CCSCC(CC1CCCO1)CC2=CC=CC3=CC=CC=C32.C(=O)(C(=O)[O-])O", "cid": 27140, "name": "Compound_27140", "mw": 447.6 }, { "smiles": "CN(C)CCSCC(CC1CCCO1)CC2=CC=CC3=CC=CC=C32", "cid": 27141, "name": "Compound_27141", "mw": 357.56 }, { "smiles": "C[NH+](C)CCSCC(CC1CCCO1)C2=CC=CC3=CC=CC=C32.C(=O)(C(=O)[O-])O", "cid": 27142, "name": "Compound_27142", "mw": 433.57 }, { "smiles": "CN(C)CCSCC(CC1CCCO1)C2=CC=CC3=CC=CC=C32", "cid": 27143, "name": "Compound_27143", "mw": 343.54 }, { "smiles": "C1=CC2=C(C=CC(=C2)Br)C=C1O", "cid": 27144, "name": "Compound_27144", "mw": 223.07 }, { "smiles": "CCCCCCCCC1=CC=C(C=C1)OCC(=O)O", "cid": 27145, "name": "Compound_27145", "mw": 264.37 }, { "smiles": "CN1CCC(CC1)(CNC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NCC4(CCN(CC4)C)C5=CC=CC=C5)C6=CC=CC=C6", "cid": 27146, "name": "Compound_27146", "mw": 614.83 }, { "smiles": "CCCCC[N+]1=CC2=CC(=C(C=C2C=C1)OC)OC.[Br-]", "cid": 27148, "name": "Compound_27148", "mw": 340.26 }, { "smiles": "CC[N+]1=CC2=C(C3=C(C=C2C=C1)OCO3)OC.[Br-]", "cid": 27150, "name": "Compound_27150", "mw": 312.16 }, { "smiles": "CCCC[N+]1=CC2=C(C3=C(C=C2C=C1)OCO3)OC.[Br-]", "cid": 27152, "name": "Compound_27152", "mw": 340.22 }, { "smiles": "CC(C)CCCCC(C)CO", "cid": 27154, "name": "Compound_27154", "mw": 158.28 }, { "smiles": "CC(=O)N(CCCC1=CC=CC=C1)OCC2=CC=CC=C2", "cid": 27155, "name": "Compound_27155", "mw": 283.37 }, { "smiles": "C1=CC(=C(C(=C1)Cl)CO)Cl", "cid": 27156, "name": "Compound_27156", "mw": 177.03 }, { "smiles": "CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C=CC34C)Cl)C)O", "cid": 27157, "name": "Compound_27157", "mw": 360.88 }, { "smiles": "C[NH+](C)C(CSC(=O)N)CSC(=O)N.[Cl-]", "cid": 27158, "name": "Compound_27158", "mw": 273.81 }, { "smiles": "CN(C)C(CSC(=O)N)CSC(=O)N", "cid": 27159, "name": "Compound_27159", "mw": 237.35 }, { "smiles": "CC1=C(C=CC(=C1)OCC(=O)O)S(=O)(=O)C", "cid": 27161, "name": "Compound_27161", "mw": 244.27 }, { "smiles": "COC1=CC=C(C=C1)C(=O)N2CC2", "cid": 27162, "name": "Compound_27162", "mw": 177.2 }, { "smiles": "CCCCC[N+]1=CC2=C(C3=C(C=C2C=C1)OCO3)OC.[Br-]", "cid": 27163, "name": "Compound_27163", "mw": 354.24 }, { "smiles": "CC(C)CC[N+]1=CC2=C(C3=C(C=C2C=C1)OCO3)OC.[Br-]", "cid": 27165, "name": "Compound_27165", "mw": 354.24 }, { "smiles": "CNC(=O)ON=C1[C@H](C2C[C@@H](C1C2)C#N)Cl", "cid": 27167, "name": "Compound_27167", "mw": 241.68 }, { "smiles": "C1CC[NH2+]C(C1)CCSCC(CC2CCCO2)CC3=CC=CC4=CC=CC=C43.C(=O)(C(=O)[O-])O", "cid": 27168, "name": "Compound_27168", "mw": 487.66 }, { "smiles": "C1CCNC(C1)CCSCC(CC2CCCO2)CC3=CC=CC4=CC=CC=C43", "cid": 27169, "name": "Compound_27169", "mw": 397.63 }, { "smiles": "CC[NH+](CC)CCNC(=O)C1=CC2=CC=CC=C2S1.[Cl-]", "cid": 27174, "name": "Compound_27174", "mw": 312.87 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC2=CC=CC=C2S1", "cid": 27175, "name": "Compound_27175", "mw": 276.41 }, { "smiles": "CCC(=O)C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 27177, "name": "Compound_27177", "mw": 345.91 }, { "smiles": "CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].[Ca+2]", "cid": 27178, "name": "Compound_27178", "mw": 494.81 }, { "smiles": "CC[NH+](CC)CCC1=C(C=C(C=C1)OC)C2=CC=CC=C2.[Cl-]", "cid": 27179, "name": "Compound_27179", "mw": 319.88 }, { "smiles": "CCN(CC)CCC1=C(C=C(C=C1)OC)C2=CC=CC=C2", "cid": 27180, "name": "Compound_27180", "mw": 283.42 }, { "smiles": "CC(C)[NH2+]CCC1=C(C=C(C=C1)OC)C2=CC=CC=C2.[Cl-]", "cid": 27181, "name": "Compound_27181", "mw": 305.85 }, { "smiles": "CC(C)NCCC1=C(C=C(C=C1)OC)C2=CC=CC=C2", "cid": 27182, "name": "Compound_27182", "mw": 269.39 }, { "smiles": "C1=CC(=CC=C1C(=O)N2C(=C(N=C2Br)Br)Br)Cl", "cid": 27183, "name": "Compound_27183", "mw": 443.32 }, { "smiles": "CC1CCCCC1OC(=S)SC", "cid": 27184, "name": "Compound_27184", "mw": 204.36 }, { "smiles": "CCC[N+]1=CC2=C(C3=C(C=C2C=C1)OCO3)OC.[Br-]", "cid": 27185, "name": "Compound_27185", "mw": 326.19 }, { "smiles": "COC1=C2C=[N+](C=CC2=CC3=C1OCO3)CC4=CC=CC=C4.[Cl-]", "cid": 27187, "name": "Compound_27187", "mw": 329.78 }, { "smiles": "CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21", "cid": 27189, "name": "Compound_27189", "mw": 271.36 }, { "smiles": "CCN(CC)CCOC1=C(C=C2C(=C1)C(=CC(=O)O2)C)OCCN(CC)CC", "cid": 27190, "name": "Compound_27190", "mw": 390.52 }, { "smiles": "CCN(CC)CCOC(=O)CC1=CC(=C(C(=C1)I)OC2=CC(=C(C=C2)OC)I)I", "cid": 27191, "name": "Compound_27191", "mw": 735.14 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC(C2=CC=CC=C2)O", "cid": 27193, "name": "Compound_27193", "mw": 276.29 }, { "smiles": "C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I", "cid": 27195, "name": "Compound_27195", "mw": 323.13 }, { "smiles": "CC1(CN1P(=O)(N2CC2(C)C)N3CC3(C)C)C", "cid": 27196, "name": "Compound_27196", "mw": 257.32 }, { "smiles": "COCCN(CCF)C1=CC2=CC=CC=C2C=C1", "cid": 27197, "name": "Compound_27197", "mw": 247.31 }, { "smiles": "CC(C)NNC(=O)CC1=CNC2=CC=CC=C21", "cid": 27198, "name": "Compound_27198", "mw": 231.3 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C(=O)NN", "cid": 27199, "name": "Compound_27199", "mw": 175.19 }, { "smiles": "CS(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O", "cid": 27200, "name": "Compound_27200", "mw": 356.23 }, { "smiles": "C#CCCC(C[NH+]1CCOCC1)C(=O)C2=CC=CC=C2.[Cl-]", "cid": 27201, "name": "Compound_27201", "mw": 307.82 }, { "smiles": "C#CCCC(CN1CCOCC1)C(=O)C2=CC=CC=C2", "cid": 27202, "name": "Compound_27202", "mw": 271.36 }, { "smiles": "CC1=C(C=CC(=C1)N=NC2=CC=C(C=C2)N(C)C)O", "cid": 27203, "name": "Compound_27203", "mw": 255.32 }, { "smiles": "CCC1(C(=O)N(C(=O)N1CC2CO2)CC3CO3)C", "cid": 27204, "name": "Compound_27204", "mw": 254.29 }, { "smiles": "CC1(CCCC2(C1CCC3=C2C=C(C=C3)O)C)C", "cid": 27205, "name": "Compound_27205", "mw": 244.38 }, { "smiles": "C[N+]1(CCCCCC1)CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N.[I-]", "cid": 27206, "name": "Compound_27206", "mw": 478.42 }, { "smiles": "CC1=CCC(CC1)(C(C)CCC=C(C)C)O", "cid": 27208, "name": "Compound_27208", "mw": 222.37 }, { "smiles": "CC1(CCCC2(C1=CC(=O)O2)C)C", "cid": 27209, "name": "Compound_27209", "mw": 180.25 }, { "smiles": "CC(C)(C)OC1=CC=CC(=C1)OC", "cid": 27210, "name": "Compound_27210", "mw": 180.25 }, { "smiles": "C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl", "cid": 27211, "name": "Compound_27211", "mw": 278.14 }, { "smiles": "CC12CCC3C(C1COC2=O)CCC4=C3C=CC(=C4)O", "cid": 27212, "name": "Compound_27212", "mw": 272.34 }, { "smiles": "CN1CC2CCCC(C1)C2(C3=CC=CC=C3)OC", "cid": 27213, "name": "Compound_27213", "mw": 245.37 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)(C)C", "cid": 27214, "name": "Compound_27214", "mw": 212.25 }, { "smiles": "CCCCCCOC1=C(C=C(C=C1)N)OC", "cid": 27215, "name": "Compound_27215", "mw": 223.32 }, { "smiles": "CCCCCCCOC1=C(C=C(C=C1)N)OC", "cid": 27216, "name": "Compound_27216", "mw": 237.34 }, { "smiles": "CCCCCCCCCCOC1=C(C=C(C=C1)N)OC", "cid": 27217, "name": "Compound_27217", "mw": 279.42 }, { "smiles": "CCC(CC)COC1=C(C=C(C=C1)[NH3+])OC.[Br-]", "cid": 27218, "name": "Compound_27218", "mw": 304.23 }, { "smiles": "CCC(CC)COC1=C(C=C(C=C1)N)OC", "cid": 27219, "name": "Compound_27219", "mw": 223.32 }, { "smiles": "CCCCCCC(C)OC1=C(C=C(C=C1)[NH3+])OC.[Cl-]", "cid": 27220, "name": "Compound_27220", "mw": 287.83 }, { "smiles": "CCCCCCC(C)OC1=C(C=C(C=C1)N)OC", "cid": 27221, "name": "Compound_27221", "mw": 251.37 }, { "smiles": "CCCCC(CC)CCOC1=C(C=C(C=C1)[NH3+])OC.[Cl-]", "cid": 27222, "name": "Compound_27222", "mw": 301.86 }, { "smiles": "CCCCC(CC)CCOC1=C(C=C(C=C1)N)OC", "cid": 27223, "name": "Compound_27223", "mw": 265.4 }, { "smiles": "CCCC=CCCOC1=C(C=C(C=C1)N)OC", "cid": 27224, "name": "Compound_27224", "mw": 235.33 }, { "smiles": "COC1=C(C=CC(=C1)N)OCCCCCC2CCCCC2", "cid": 27225, "name": "Compound_27225", "mw": 291.44 }, { "smiles": "COC1=C(C=CC(=C1)N)OCC2=CC=CC=C2", "cid": 27226, "name": "Compound_27226", "mw": 229.28 }, { "smiles": "COC1=C(C=CC(=C1)N)OCCCC2=CC=CC=C2", "cid": 27227, "name": "Compound_27227", "mw": 257.33 }, { "smiles": "COC1=C(C=CC(=C1)[NH3+])OCCCCC2=CC=CC=C2.CS(=O)(=O)[O-]", "cid": 27228, "name": "Compound_27228", "mw": 367.47 }, { "smiles": "COC1=C(C=CC(=C1)N)OCCCCC2=CC=CC=C2", "cid": 27229, "name": "Compound_27229", "mw": 271.36 }, { "smiles": "COC1=C(C=CC(=C1)N)OCCCCCC2=CC=CC=C2", "cid": 27230, "name": "Compound_27230", "mw": 285.39 }, { "smiles": "COC1=C(C=CC(=C1)N)OCCCCCCC2=CC=CC=C2", "cid": 27231, "name": "Compound_27231", "mw": 299.41 }, { "smiles": "COC1=C(C=CC(=C1)N)OCCCCCCCC2=CC=CC=C2", "cid": 27232, "name": "Compound_27232", "mw": 313.44 }, { "smiles": "COC1=C(C=CC(=C1)N)OCCCCCCCCC2=CC=CC=C2", "cid": 27233, "name": "Compound_27233", "mw": 327.47 }, { "smiles": "CC1=CC=CC=C1CCCCCOC2=C(C=C(C=C2)N)OC", "cid": 27234, "name": "Compound_27234", "mw": 299.41 }, { "smiles": "COC1=CC=C(C=C1)CCCCCOC2=C(C=C(C=C2)N)OC", "cid": 27235, "name": "Compound_27235", "mw": 315.41 }, { "smiles": "COC1=C(C=CC(=C1)N)OCCCCCS(=O)(=O)C2=CC=CC=C2", "cid": 27236, "name": "Compound_27236", "mw": 349.45 }, { "smiles": "COC1=C(C=CC(=C1)[NH3+])OCCCCCOCC2=CC=CC=C2.CS(=O)(=O)[O-]", "cid": 27237, "name": "Compound_27237", "mw": 411.52 }, { "smiles": "COC1=C(C=CC(=C1)N)OCCCCCOCC2=CC=CC=C2", "cid": 27238, "name": "Compound_27238", "mw": 315.41 }, { "smiles": "COC1=C(C=CC(=C1)N)OCCCOC2=CC=CC=C2", "cid": 27239, "name": "Compound_27239", "mw": 273.33 }, { "smiles": "COC1=C(C=CC(=C1)N)OCC(C2=CC=CC=C2)O", "cid": 27240, "name": "Compound_27240", "mw": 259.31 }, { "smiles": "CC(=O)OC(CCCCOC1=C(C=C(C=C1)N)OC)C2=CC=CC=C2", "cid": 27241, "name": "Compound_27241", "mw": 343.42 }, { "smiles": "CC(=O)OC(CCCCCCOC1=C(C=C(C=C1)N)OC)C2=CC=CC=C2", "cid": 27242, "name": "Compound_27242", "mw": 371.48 }, { "smiles": "CN(CO)C(=O)OC1=CC=CC2=CC=CC=C21", "cid": 27244, "name": "Compound_27244", "mw": 231.25 }, { "smiles": "CCCCCCCCCC[NH2+]CCSSCCNC(=O)C.[Cl-]", "cid": 27245, "name": "Compound_27245", "mw": 371.06 }, { "smiles": "CCCCCCCCCCNCCSSCCNC(=O)C", "cid": 27246, "name": "Compound_27246", "mw": 334.6 }, { "smiles": "CCCCCCCCCC[NH2+]CCSSCCCNC(=O)C.[Cl-]", "cid": 27247, "name": "Compound_27247", "mw": 385.08 }, { "smiles": "CCCCCCCCCCNCCSSCCCNC(=O)C", "cid": 27248, "name": "Compound_27248", "mw": 348.62 }, { "smiles": "C1C2(CN3CC(C2O)(CN1C3C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6", "cid": 27249, "name": "Compound_27249", "mw": 382.51 }, { "smiles": "C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.[Fe]", "cid": 27250, "name": "Compound_27250", "mw": 524.41 }, { "smiles": "CS(=O)(=O)CC1CCCO1", "cid": 27251, "name": "Compound_27251", "mw": 164.23 }, { "smiles": "CCCC(=O)NCC#CCN1CCCC1", "cid": 27252, "name": "Compound_27252", "mw": 208.3 }, { "smiles": "CC=C1CCC=C(CC1)C", "cid": 27253, "name": "Compound_27253", "mw": 136.24 }, { "smiles": "CC1C2CCC1(C(=O)C2(C)C)C", "cid": 27254, "name": "Compound_27254", "mw": 166.26 }, { "smiles": "CC1CCCC2C1(CC(CC2)C(C)C)C", "cid": 27255, "name": "Compound_27255", "mw": 208.39 }, { "smiles": "C1CCC(=NNC(=O)C2=CC=NC=C2)CC1", "cid": 27256, "name": "Compound_27256", "mw": 217.27 }, { "smiles": "CC1CCC(C(C1)[NH2+]NC(=O)C2=CC=[NH+]C=C2)C(C)C.[Cl-].[Cl-]", "cid": 27257, "name": "Compound_27257", "mw": 348.32 }, { "smiles": "CC1CCC(C(C1)NNC(=O)C2=CC=NC=C2)C(C)C", "cid": 27258, "name": "Compound_27258", "mw": 275.4 }, { "smiles": "CC1(C2CCC(C2)(C1=NNC(=O)C3=CC=NC=C3)C)C", "cid": 27259, "name": "Compound_27259", "mw": 271.36 }, { "smiles": "CC1CCC(CC1)NNC(=O)C2=CC=NC=C2", "cid": 27260, "name": "Compound_27260", "mw": 233.32 }, { "smiles": "CC1CCC(CC1[NH2+]NC(=O)C2=CC=[NH+]C=C2)C(C)C.[Cl-].[Cl-]", "cid": 27261, "name": "Compound_27261", "mw": 348.32 }, { "smiles": "CC1CCC(CC1NNC(=O)C2=CC=NC=C2)C(C)C", "cid": 27262, "name": "Compound_27262", "mw": 275.4 }, { "smiles": "C([C@@H]([C@H](CBr)O)O)Br", "cid": 27263, "name": "Compound_27263", "mw": 247.91 }, { "smiles": "CC(=O)OC(COS(=O)(=O)C)C(C(C(COS(=O)(=O)C)OC(=O)C)OC(=O)C)OC(=O)C", "cid": 27264, "name": "Compound_27264", "mw": 506.5 }, { "smiles": "CC(=O)OC(CBr)C(C(C(CBr)OC(=O)C)OC(=O)C)OC(=O)C", "cid": 27265, "name": "Compound_27265", "mw": 476.11 }, { "smiles": "CCC(C1=CC2=CC=CC=C2C=C1)C(=O)O", "cid": 27266, "name": "Compound_27266", "mw": 214.26 }, { "smiles": "CCC1(N2CC3(CN1CC(C2)(C3O)C4=CC=CC=C4)C5=CC=CC=C5)C", "cid": 27267, "name": "Compound_27267", "mw": 348.49 }, { "smiles": "CC[NH+](CC)CCN1C2=C(C=C(C=C2)C#N)N=C1CC3=CC=C(C=C3)OCC.[Cl-]", "cid": 27268, "name": "Compound_27268", "mw": 412.97 }, { "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)C#N)N=C1CC3=CC=C(C=C3)OCC", "cid": 27269, "name": "Compound_27269", "mw": 376.5 }, { "smiles": "CCC(CC)(C(=O)NNC1=CC=CC=C1Cl)O", "cid": 27270, "name": "Compound_27270", "mw": 256.73 }, { "smiles": "CCOC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", "cid": 27271, "name": "Compound_27271", "mw": 251.15 }, { "smiles": "CC(C)OC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", "cid": 27272, "name": "Compound_27272", "mw": 265.18 }, { "smiles": "CCCCOC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", "cid": 27273, "name": "Compound_27273", "mw": 279.2 }, { "smiles": "C1CCC(C1)OC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", "cid": 27274, "name": "Compound_27274", "mw": 291.22 }, { "smiles": "CCN(CC)CCOC(=O)C(C1CCC=C1)(C2=CC=CS2)O", "cid": 27275, "name": "Compound_27275", "mw": 323.46 }, { "smiles": "CC[NH+](CC)CCCOC(=O)C(C1=CC=CC=C1)(C(C)C)O.[Cl-]", "cid": 27276, "name": "Compound_27276", "mw": 343.9 }, { "smiles": "CCN(CC)CCCOC(=O)C(C1=CC=CC=C1)(C(C)C)O", "cid": 27277, "name": "Compound_27277", "mw": 307.43 }, { "smiles": "C1=CC=C(C=C1)C(=NNC2=CC=CC=C2)Cl", "cid": 27278, "name": "Compound_27278", "mw": 230.7 }, { "smiles": "C1=CC(=CC(=C1)Cl)N=NC2=CC(=CC=C2)Cl", "cid": 27279, "name": "Compound_27279", "mw": 251.12 }, { "smiles": "CC(=NN=C(N)N)C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)C(=NN=C(N)N)C.CS(=O)(=O)O.CS(=O)(=O)O", "cid": 27280, "name": "Compound_27280", "mw": 600.68 }, { "smiles": "CC(=NN=C(N)N)C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)C(=NN=C(N)N)C", "cid": 27281, "name": "Compound_27281", "mw": 408.47 }, { "smiles": "C(C(C(C(C(CI)O)O)O)O)I", "cid": 27282, "name": "Compound_27282", "mw": 401.97 }, { "smiles": "C(C(C(C(C(CBr)O)O)O)O)O", "cid": 27283, "name": "Compound_27283", "mw": 245.07 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)OC)N(CC)CC", "cid": 27285, "name": "Compound_27285", "mw": 253.35 }, { "smiles": "C1=CC(=CC=C1SCCCCO)Cl", "cid": 27288, "name": "Compound_27288", "mw": 216.73 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)N=NC2=CC=C(C=C2)NC(=O)C", "cid": 27289, "name": "Compound_27289", "mw": 296.33 }, { "smiles": "CN1C(=O)C2=CC=CC=C2S1(=O)=O", "cid": 27290, "name": "Compound_27290", "mw": 197.21 }, { "smiles": "CCCC1=NCCN1", "cid": 27291, "name": "Compound_27291", "mw": 112.18 }, { "smiles": "CC(C)(CN(C)C)C(C1=CC=CC=C1)O", "cid": 27292, "name": "Compound_27292", "mw": 207.32 }, { "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)C(=O)C)N=C1NC3=CC=C(C=C3)OCC", "cid": 27293, "name": "Compound_27293", "mw": 394.52 }, { "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)S(=O)(=O)C)N=C1NC3=CC=C(C=C3)OCC", "cid": 27294, "name": "Compound_27294", "mw": 430.57 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]", "cid": 27295, "name": "Compound_27295", "mw": 328.2 }, { "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C", "cid": 27296, "name": "Compound_27296", "mw": 384.65 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2)O)Br", "cid": 27297, "name": "Compound_27297", "mw": 249.11 }, { "smiles": "C1CN1C(=O)NC2=CC(=C(C=C2)Cl)Cl", "cid": 27298, "name": "Compound_27298", "mw": 231.08 }, { "smiles": "CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)OC)O", "cid": 27299, "name": "Compound_27299", "mw": 566.69 }, { "smiles": "C(CN)[NH3+].[Cl-]", "cid": 27300, "name": "Compound_27300", "mw": 96.56 }, { "smiles": "C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+]", "cid": 27301, "name": "Compound_27301", "mw": 235.1 }, { "smiles": "CC(CCC1=CNC2=CC=CC=C21)N", "cid": 27302, "name": "Compound_27302", "mw": 188.27 }, { "smiles": "CC(C)(CN)C1=CNC2=CC=CC=C21", "cid": 27303, "name": "Compound_27303", "mw": 188.27 }, { "smiles": "C(O)(P(=O)(O)O)P(=O)(O)O", "cid": 27304, "name": "Compound_27304", "mw": 192.0 }, { "smiles": "C[NH+](C)C1=NC(=NC(=N1)N(C)C)N(C)C.[Cl-]", "cid": 27305, "name": "Compound_27305", "mw": 246.75 }, { "smiles": "C=CCNC1=NC(=NC(=N1)Cl)NCC=C", "cid": 27306, "name": "Compound_27306", "mw": 225.68 }, { "smiles": "C[N+](C)(C)CCOC12CCC(C3=CC=CC=C31)C4=CC=CC=C24.[I-]", "cid": 27307, "name": "Compound_27307", "mw": 435.35 }, { "smiles": "C[N+]1(CC2=CC=CC=C2C1)CC[N+](C)(C)C.[I-].[I-]", "cid": 27309, "name": "Compound_27309", "mw": 474.17 }, { "smiles": "CC(=O)CCC(C)([N+](=O)[O-])[N+](=O)[O-]", "cid": 27311, "name": "Compound_27311", "mw": 190.16 }, { "smiles": "C1=CC=C(C=C1)C(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", "cid": 27312, "name": "Compound_27312", "mw": 283.2 }, { "smiles": "CN(C)C(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", "cid": 27313, "name": "Compound_27313", "mw": 250.17 }, { "smiles": "C(CC(=O)N)C[N+](=O)[O-]", "cid": 27314, "name": "Compound_27314", "mw": 132.12 }, { "smiles": "C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C#N", "cid": 27315, "name": "Compound_27315", "mw": 204.1 }, { "smiles": "CC1=CC2=C(CCC3=CC=CC=C3C2OCCN(C)C)C=C1", "cid": 27317, "name": "Compound_27317", "mw": 295.43 }, { "smiles": "CN(C)CCOC1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl", "cid": 27319, "name": "Compound_27319", "mw": 315.84 }, { "smiles": "C[NH+](C)CCOCCOC1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl.C(=O)(C(=O)[O-])O", "cid": 27320, "name": "Compound_27320", "mw": 449.93 }, { "smiles": "CN(C)CCOCCOC1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl", "cid": 27321, "name": "Compound_27321", "mw": 359.9 }, { "smiles": "CN(C)CCOC1C2=CC=CC=C2C=CC3=CC=CC=C13", "cid": 27323, "name": "Compound_27323", "mw": 279.38 }, { "smiles": "CC1=C(C=CC=C1N)N.Cl.Cl", "cid": 27324, "name": "Compound_27324", "mw": 195.09 }, { "smiles": "CC1=CC(=C(C=C1)C(=O)O)C(=O)C", "cid": 27325, "name": "Compound_27325", "mw": 178.19 }, { "smiles": "CCCCOC1=CC(=C(C(=C1)Cl)NC(=O)OCCN(C)C)Cl", "cid": 27326, "name": "Compound_27326", "mw": 349.26 }, { "smiles": "CCCCCOC1=CC(=C(C(=C1)Cl)NC(=O)OCCN(C)C)Cl", "cid": 27327, "name": "Compound_27327", "mw": 363.29 }, { "smiles": "CCCCCOC1=CC(=C(C(=C1)Cl)NC(=O)OCCN(CC)CC)Cl", "cid": 27328, "name": "Compound_27328", "mw": 391.34 }, { "smiles": "CCCCCOC1=CC(=C(C(=C1)Cl)NC(=O)OCCN2CCCCC2)Cl", "cid": 27329, "name": "Compound_27329", "mw": 403.35 }, { "smiles": "CCCCOC1=CC(=C(C(=C1)Cl)NC(=O)OCCN(CC)CC)Cl", "cid": 27330, "name": "Compound_27330", "mw": 377.31 }, { "smiles": "CCCCOC1=CC(=C(C(=C1)Cl)NC(=O)OCCN2CCCCC2)Cl", "cid": 27331, "name": "Compound_27331", "mw": 389.32 }, { "smiles": "C[N+](C)(C)CC1COC(O1)CCC2OCC(O2)C[N+](C)(C)C.[I-].[I-]", "cid": 27332, "name": "Compound_27332", "mw": 572.27 }, { "smiles": "CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)OC)O", "cid": 27334, "name": "Compound_27334", "mw": 564.67 }, { "smiles": "CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Cu+2]", "cid": 27335, "name": "Compound_27335", "mw": 1121.2 }, { "smiles": "CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.O.[Fe+2]", "cid": 27337, "name": "Compound_27337", "mw": 634.51 }, { "smiles": "C[N+](C)(CCO)CCOC12CCC(C3=CC=CC=C31)C4=CC=CC=C24.[I-]", "cid": 27338, "name": "Compound_27338", "mw": 465.38 }, { "smiles": "CN1C2=C(C=C(C=C2)Cl)N(C(=O)C3=CC=CC=C31)CC[NH+](C)C.[Cl-]", "cid": 27340, "name": "Compound_27340", "mw": 366.29 }, { "smiles": "CN1C2=C(C=C(C=C2)Cl)N(C(=O)C3=CC=CC=C31)CCN(C)C", "cid": 27341, "name": "Compound_27341", "mw": 329.83 }, { "smiles": "CC(=O)NC1=CC=C(C(=O)C=C1)NCCN(C)C", "cid": 27342, "name": "Compound_27342", "mw": 249.31 }, { "smiles": "CN(C)CCOC(=O)CCNC1=CC=CC=CC1=O", "cid": 27343, "name": "Compound_27343", "mw": 264.32 }, { "smiles": "CC[NH+](CC)CCOC(=O)CCNC1=CC=CC=CC1=O.C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O", "cid": 27344, "name": "Compound_27344", "mw": 484.5 }, { "smiles": "CCN(CC)CCOC(=O)CCNC1=CC=CC=CC1=O", "cid": 27345, "name": "Compound_27345", "mw": 292.38 }, { "smiles": "CC[NH+](CC)CCC[NH2+]C1=CC=CC=CC1=O.[Cl-].[Cl-]", "cid": 27346, "name": "Compound_27346", "mw": 307.26 }, { "smiles": "CCN(CC)CCCNC1=CC=CC=CC1=O", "cid": 27347, "name": "Compound_27347", "mw": 234.34 }, { "smiles": "CC(=O)NC1=CC=C(C(=O)C=C1)NCCN2CCCCC2", "cid": 27348, "name": "Compound_27348", "mw": 289.38 }, { "smiles": "CC(=O)NC1=CC=C(C(=O)C=C1)NCCCN(C)C", "cid": 27349, "name": "Compound_27349", "mw": 263.34 }, { "smiles": "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-].[Br-]", "cid": 27350, "name": "Compound_27350", "mw": 732.68 }, { "smiles": "CC[NH+](CC)CCOC(=S)C1=CC=C(C=C1)OCC.[Cl-]", "cid": 27353, "name": "Compound_27353", "mw": 317.88 }, { "smiles": "CCN(CC)CCOC(=S)C1=CC=C(C=C1)OCC", "cid": 27354, "name": "Compound_27354", "mw": 281.42 }, { "smiles": "C1C(=O)CC1=O", "cid": 27357, "name": "Compound_27357", "mw": 84.07 }, { "smiles": "C(CCC[NH3+])CC[NH3+].C(CCC(=O)[O-])CC(=O)[O-]", "cid": 27358, "name": "Compound_27358", "mw": 262.35 }, { "smiles": "CC(C1=CC=C(C=C1)OC)C(C)C2=CC=C(C=C2)OCCN(C)C", "cid": 27359, "name": "Compound_27359", "mw": 327.47 }, { "smiles": "CCCCCN1C(=O)C(C(=O)NC1=O)(CC)CC", "cid": 27360, "name": "Compound_27360", "mw": 254.33 }, { "smiles": "C1C2C1(C(=O)NC2=O)C3=CC=C(C=C3)Cl", "cid": 27361, "name": "Compound_27361", "mw": 221.64 }, { "smiles": "C1COCCN1CC(=O)OCC(=O)C2=CC=CC=C2", "cid": 27362, "name": "Compound_27362", "mw": 263.29 }, { "smiles": "C(C(=O)O)C(C(=O)O)(Cl)Cl", "cid": 27363, "name": "Compound_27363", "mw": 186.98 }, { "smiles": "CCP(CC)CC.Cl[Au]", "cid": 27364, "name": "Compound_27364", "mw": 350.58 }, { "smiles": "CCP(CC)CC", "cid": 27365, "name": "Compound_27365", "mw": 118.16 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 27367, "name": "Compound_27367", "mw": 299.84 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)OCCN(CC)CC", "cid": 27368, "name": "Compound_27368", "mw": 263.38 }, { "smiles": "C1CN(C(=S)N1CO)CO", "cid": 27369, "name": "Compound_27369", "mw": 162.21 }, { "smiles": "C(CCCCCC[NH3+])CCCCC[NH3+].[Cl-].[Cl-]", "cid": 27371, "name": "Compound_27371", "mw": 273.29 }, { "smiles": "CC(=O)NC(C(=O)O)C(C)(C)S", "cid": 27372, "name": "Compound_27372", "mw": 191.25 }, { "smiles": "C(C(C(C(C(C[NH3+])O)O)O)O)[NH3+].[Cl-].[Cl-]", "cid": 27373, "name": "Compound_27373", "mw": 253.13 }, { "smiles": "C(C(C(C(C(CN)O)O)O)O)N", "cid": 27374, "name": "Compound_27374", "mw": 180.2 }, { "smiles": "CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl", "cid": 27375, "name": "Compound_27375", "mw": 212.68 }, { "smiles": "CCC1=CC2=C(C=C1)C(=O)C3=C(C2=O)CCCC3", "cid": 27376, "name": "Compound_27376", "mw": 240.3 }, { "smiles": "CCCCSC1=C(C=C(C=C1)CC(=O)NO)C", "cid": 27377, "name": "Compound_27377", "mw": 253.37 }, { "smiles": "CC1=C(C=CC(=C1)SCC(=O)NO)CC(C)C", "cid": 27378, "name": "Compound_27378", "mw": 253.37 }, { "smiles": "CCCCOC1=CC(=C(C=C1)CC(=O)NO)CCC", "cid": 27379, "name": "Compound_27379", "mw": 265.35 }, { "smiles": "CCCCOC1=C(C=C(C=C1)CC(=O)O)Cl", "cid": 27380, "name": "Compound_27380", "mw": 242.7 }, { "smiles": "CCCCOC1=C(C=C(C=C1)CC(=O)NO)Cl", "cid": 27381, "name": "Compound_27381", "mw": 257.72 }, { "smiles": "CCCCOC1=C(C=C(C=C1)CC(=O)NO)OC", "cid": 27382, "name": "Compound_27382", "mw": 253.3 }, { "smiles": "CC(C)CCOC1=C(C=C(C=C1)CC(=O)NO)Cl", "cid": 27383, "name": "Compound_27383", "mw": 271.74 }, { "smiles": "CCCCOC1=C(C=C(C=C1)CC(=O)NO)Br", "cid": 27384, "name": "Compound_27384", "mw": 302.17 }, { "smiles": "CCCCOC1=C(C=C(C=C1)CC(=O)NO)F", "cid": 27385, "name": "Compound_27385", "mw": 241.26 }, { "smiles": "C1CCOC(C1)CNNC(=O)C2=CC=NC=C2", "cid": 27386, "name": "Compound_27386", "mw": 235.29 }, { "smiles": "CCCCCCCCCCCNNC(=O)C1=CC=NC=C1", "cid": 27387, "name": "Compound_27387", "mw": 291.44 }, { "smiles": "CCCNC(=O)CCNNC(=O)C1=CC=NC=C1", "cid": 27388, "name": "Compound_27388", "mw": 250.3 }, { "smiles": "C1CCC(CC1)NC(=O)CCNNC(=O)C2=CC=NC=C2", "cid": 27389, "name": "Compound_27389", "mw": 290.37 }, { "smiles": "CC1CC(CC(C1=O)C)NNC(=O)C2=CC=CC=C2", "cid": 27390, "name": "Compound_27390", "mw": 260.34 }, { "smiles": "CC(C)NNC(=O)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 27391, "name": "Compound_27391", "mw": 268.31 }, { "smiles": "CC(CC(C)(C)O)NNC(=O)C1=CC=CC=C1", "cid": 27392, "name": "Compound_27392", "mw": 236.31 }, { "smiles": "C1=CC=C(C=C1)CNC(=O)CCNNC(=O)C2=CC=CC=C2", "cid": 27393, "name": "Compound_27393", "mw": 297.36 }, { "smiles": "C1=CC=C(C=C1)CNC(=O)CCNNC(=O)C2=CC(=CC=C2)Cl", "cid": 27394, "name": "Compound_27394", "mw": 331.8 }, { "smiles": "C1=CC=C(C=C1)CCNC(=O)CCNNC(=O)C2=CC=NC=C2", "cid": 27395, "name": "Compound_27395", "mw": 312.37 }, { "smiles": "CCCCCCCC(=O)N(C)N=O", "cid": 27396, "name": "Compound_27396", "mw": 186.25 }, { "smiles": "CCN(CCOC(=O)C)C(=O)C", "cid": 27397, "name": "Compound_27397", "mw": 173.21 }, { "smiles": "CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4(C(CC[C@@]4(C3CC=C2C1)O)C5=CC(=O)OC5)C)C=O", "cid": 27398, "name": "Compound_27398", "mw": 428.53 }, { "smiles": "CC(C)[NH3+].[Cl-]", "cid": 27399, "name": "Compound_27399", "mw": 95.57 }, { "smiles": "CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1", "cid": 27400, "name": "Compound_27400", "mw": 295.45 }, { "smiles": "CCC1=CC(=C(C=C1OC)CC(C)N)OC", "cid": 27402, "name": "Compound_27402", "mw": 223.32 }, { "smiles": "CC(C[N+](C)(C)C)SC1=NC2=C(C=CC(=C2)Cl)C(=O)N1C3=CC=CC=C3.[I-]", "cid": 27403, "name": "Compound_27403", "mw": 515.85 }, { "smiles": "CC[N+](C)(CC)CCSC1=NC2=C(C=CC(=C2)Cl)C(=O)N1C3=CC=CC=C3.[I-]", "cid": 27405, "name": "Compound_27405", "mw": 529.88 }, { "smiles": "C[N+](C)(C)CCSC1=NC2=C(C=CC(=C2)Cl)C(=O)N1C3=CC=CC=C3.[I-]", "cid": 27407, "name": "Compound_27407", "mw": 501.82 }, { "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)(C)C)CC=C", "cid": 27409, "name": "Compound_27409", "mw": 276.38 }, { "smiles": "CC1=C2C(=CC3=C1C=CC4=CC=CC=C43)C=CC5=CC=CC=C52", "cid": 27410, "name": "Compound_27410", "mw": 292.38 }, { "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O[C@H]6C(C([C@@H](CO6)O)O)O)C=O)O", "cid": 27411, "name": "Compound_27411", "mw": 536.62 }, { "smiles": "C[N+](C)(C)C.C(#N)[S-]", "cid": 27412, "name": "Compound_27412", "mw": 132.23 }, { "smiles": "CNS#CNCO", "cid": 27413, "name": "Compound_27413", "mw": 120.18 }, { "smiles": "C1CC[NH+]2CCCC(C2C1)CN3C4=CC=CC=C4C5=C3C(=O)CCC5.[Cl-]", "cid": 27414, "name": "Compound_27414", "mw": 372.94 }, { "smiles": "C1CCN2CCCC(C2C1)CN3C4=CC=CC=C4C5=C3C(=O)CCC5", "cid": 27415, "name": "Compound_27415", "mw": 336.48 }, { "smiles": "CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Fe+3]", "cid": 27416, "name": "Compound_27416", "mw": 1212.95 }, { "smiles": "CN(C)CCOC1C2=CC=CC=C2CCCC3=CC=CC=C13", "cid": 27418, "name": "Compound_27418", "mw": 295.43 }, { "smiles": "CC[N+](C)(CC)CC1COC(O1)CCC2OCC(O2)C[N+](C)(CC)CC.[I-].[I-]", "cid": 27419, "name": "Compound_27419", "mw": 628.37 }, { "smiles": "CCC1=C(NC2=C1C(=O)C(CC2)C[NH+]3CCOCC3)C.[Cl-]", "cid": 27421, "name": "Compound_27421", "mw": 312.84 }, { "smiles": "CC(=O)N1C=NC=N1", "cid": 27422, "name": "Compound_27422", "mw": 111.1 }, { "smiles": "CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C", "cid": 27423, "name": "Compound_27423", "mw": 296.32 }, { "smiles": "CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=O)C)[O-])CCCN(C(=O)C)[O-])[O-].[Fe+3]", "cid": 27424, "name": "Compound_27424", "mw": 740.53 }, { "smiles": "CC1=NC(=NC(=N1)CCl)C", "cid": 27426, "name": "Compound_27426", "mw": 157.6 }, { "smiles": "CC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", "cid": 27427, "name": "Compound_27427", "mw": 226.49 }, { "smiles": "CC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)Cl", "cid": 27428, "name": "Compound_27428", "mw": 295.38 }, { "smiles": "CC(CCN1CCC2=CC(=C(C=C2C1)OC)OC)C3=CC=C(C=C3)Cl", "cid": 27430, "name": "Compound_27430", "mw": 359.9 }, { "smiles": "CC(C[N+](C)(C)C)SC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3.[I-]", "cid": 27431, "name": "Compound_27431", "mw": 481.4 }, { "smiles": "CC1=CC2=C(C=C1)N(C3=C2CCCC3=O)CC4CCC[NH+]5C4CCCC5.[Cl-]", "cid": 27433, "name": "Compound_27433", "mw": 386.97 }, { "smiles": "CC1=CC2=C(C=C1)N(C3=C2CCCC3=O)CC4CCCN5C4CCCC5", "cid": 27434, "name": "Compound_27434", "mw": 350.51 }, { "smiles": "CCOC=C1C(=O)OC(=N1)C2=CC=CC=C2", "cid": 27435, "name": "Compound_27435", "mw": 217.22 }, { "smiles": "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O", "cid": 27436, "name": "Compound_27436", "mw": 652.41 }, { "smiles": "C[C@H]1CC[C@@]2([C@@]3(CC4(C5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O", "cid": 27439, "name": "Compound_27439", "mw": 493.55 }, { "smiles": "CCC1=NC(=CS1)C", "cid": 27440, "name": "Compound_27440", "mw": 127.21 }, { "smiles": "CC1=CC2=C3C(=C1)C=CC4=CC(=CC(=C43)C=C2)C", "cid": 27441, "name": "Compound_27441", "mw": 230.31 }, { "smiles": "C1CCC23CCN(C(C2C1)CC4=C3NC5=CC=CC=C45)CC6CC6", "cid": 27442, "name": "Compound_27442", "mw": 320.48 }, { "smiles": "CCN(CC)CC1=CC2=C(C=C1)OC(=C(C2=O)C)C3=CC=CC=C3", "cid": 27443, "name": "Compound_27443", "mw": 321.42 }, { "smiles": "CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC=C(C=C3)OCCN(CC)CC", "cid": 27444, "name": "Compound_27444", "mw": 365.47 }, { "smiles": "CC1C2CC3=CC=CC=C3C1(CCN2CC4CC4)C.Cl", "cid": 27445, "name": "Compound_27445", "mw": 291.87 }, { "smiles": "CC1C2CC3=CC=CC=C3C1(CCN2CC4CC4)C", "cid": 27446, "name": "Compound_27446", "mw": 255.4 }, { "smiles": "CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O", "cid": 27447, "name": "Compound_27447", "mw": 347.4 }, { "smiles": "C1=CC(=CC=C1NC(=O)C2=CC(=C(S2)Br)Br)Br", "cid": 27448, "name": "Compound_27448", "mw": 439.95 }, { "smiles": "C1=CC(=CC=C1CNC(=O)C2=C(C(=CC(=C2)Br)Br)O)Br", "cid": 27449, "name": "Compound_27449", "mw": 463.95 }, { "smiles": "C1CC(OC1)CNC(=O)C2=C(C(=CC(=C2)Br)Br)O", "cid": 27450, "name": "Compound_27450", "mw": 379.05 }, { "smiles": "C1=CC(=CC=C1NC(=O)C2=C(C(=CC(=C2)Br)Br)S)Br", "cid": 27451, "name": "Compound_27451", "mw": 465.99 }, { "smiles": "C1CC1CN=C2CN(C(=C3C=C(C=CC3=N2)Cl)C4=CC=CC=C4)O", "cid": 27452, "name": "Compound_27452", "mw": 339.83 }, { "smiles": "CCC(CC)(CNC(=O)CCCO)C1=CC(=CC=C1)OC", "cid": 27453, "name": "Compound_27453", "mw": 293.41 }, { "smiles": "CC(C(C1=CC=CC=C1)O)NCCC(=O)C2=CC(=CC=C2)OC", "cid": 27454, "name": "Compound_27454", "mw": 313.4 }, { "smiles": "C1=CC2=C(C=CC(=C2N=C1)[O-])S(=O)(=O)O.C1=CC2=C(C=CC(=C2N=C1)[O-])S(=O)(=O)O.[Mn+2]", "cid": 27456, "name": "Compound_27456", "mw": 503.37 }, { "smiles": "CCC1=NC=CN=C1C", "cid": 27457, "name": "Compound_27457", "mw": 122.17 }, { "smiles": "CCC1=NC=CN=C1CC", "cid": 27458, "name": "Compound_27458", "mw": 136.2 }, { "smiles": "COC1=C(C(=O)C2=CC=CC=C2C1=O)Cl", "cid": 27459, "name": "Compound_27459", "mw": 222.63 }, { "smiles": "CCC1=CN=C(C(=N1)C)C", "cid": 27460, "name": "Compound_27460", "mw": 136.2 }, { "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Fe+3]", "cid": 27461, "name": "Compound_27461", "mw": 367.05 }, { "smiles": "CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.Cl[Fe-](Cl)(Cl)Cl.Cl[Fe-](Cl)(Cl)Cl.Cl[Fe-](Cl)(Cl)Cl.[Fe+3]", "cid": 27462, "name": "Compound_27462", "mw": 1507.57 }, { "smiles": "C(C[NH3+])[NH3+].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O", "cid": 27464, "name": "Compound_27464", "mw": 261.01 }, { "smiles": "C1=C(C(=CC(=C1Cl)N)Cl)C2=CC(=C(C=C2Cl)N)Cl", "cid": 27465, "name": "Compound_27465", "mw": 322.02 }, { "smiles": "C[SiH]1O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C", "cid": 27466, "name": "Compound_27466", "mw": 282.59 }, { "smiles": "C1=CC=C(C=C1)C(=O)C=CCl", "cid": 27467, "name": "Compound_27467", "mw": 166.61 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C=CCl", "cid": 27468, "name": "Compound_27468", "mw": 196.63 }, { "smiles": "C1=CC(=CC=C1C(=O)C=CCl)Cl", "cid": 27469, "name": "Compound_27469", "mw": 201.05 }, { "smiles": "CCCC(=O)C(C)CC", "cid": 27470, "name": "Compound_27470", "mw": 128.21 }, { "smiles": "CCCCCCCCOC(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 27471, "name": "Compound_27471", "mw": 340.33 }, { "smiles": "CCCCOC(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 27472, "name": "Compound_27472", "mw": 284.22 }, { "smiles": "CC1(N=C(C2N1C2C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)C", "cid": 27473, "name": "Compound_27473", "mw": 307.35 }, { "smiles": "C=C1CC(C1)C#N", "cid": 27474, "name": "Compound_27474", "mw": 93.13 }, { "smiles": "C=C1CC(C1)C(=O)O", "cid": 27475, "name": "Compound_27475", "mw": 112.13 }, { "smiles": "CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O", "cid": 27476, "name": "Compound_27476", "mw": 281.27 }, { "smiles": "C1=CN(C=C1)C(=O)N2C=CC=C2", "cid": 27478, "name": "Compound_27478", "mw": 160.18 }, { "smiles": "CC1=CC2=C(C=C1)SC3=CC=CC=C3C2=O", "cid": 27479, "name": "Compound_27479", "mw": 226.3 }, { "smiles": "CCN(CC)C(=O)C1=CC2=C(C=C1)OCO2", "cid": 27480, "name": "Compound_27480", "mw": 221.26 }, { "smiles": "C1=CC(=CC=C1C(=O)C=CCl)[N+](=O)[O-]", "cid": 27481, "name": "Compound_27481", "mw": 211.6 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)OCC(C)C.[Cl-]", "cid": 27482, "name": "Compound_27482", "mw": 329.87 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)OCC(C)C", "cid": 27483, "name": "Compound_27483", "mw": 293.41 }, { "smiles": "CC(C(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)O)OC(=O)C", "cid": 27485, "name": "Compound_27485", "mw": 434.5 }, { "smiles": "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC=C)N)OC", "cid": 27486, "name": "Compound_27486", "mw": 329.4 }, { "smiles": "CN(C)C=NCCC1=CC=CC=C1", "cid": 27487, "name": "Compound_27487", "mw": 176.26 }, { "smiles": "C=C(C#N)C(=O)O", "cid": 27488, "name": "Compound_27488", "mw": 97.07 }, { "smiles": "CCC(C)C(C1=CC=CC=C1)C(=O)OC2CC[N+](CC2)(C)C.OS(=O)(=O)[O-]", "cid": 27489, "name": "Compound_27489", "mw": 401.53 }, { "smiles": "C1=CC=C2C(=C1)NC(=O)C(=O)N2", "cid": 27491, "name": "Compound_27491", "mw": 162.15 }, { "smiles": "C=COC(=O)N", "cid": 27492, "name": "Compound_27492", "mw": 87.08 }, { "smiles": "C1=CC=C(C(=C1)CNC(=O)CCNNC(=O)C2=CC=NC=C2)Cl", "cid": 27493, "name": "Compound_27493", "mw": 332.79 }, { "smiles": "CC1=CC=CC=C1CNC(=O)CCNNC(=O)C2=CC=NC=C2", "cid": 27494, "name": "Compound_27494", "mw": 312.37 }, { "smiles": "CC1=CC(=CC=C1)CNC(=O)CCNNC(=O)C2=CC=NC=C2", "cid": 27495, "name": "Compound_27495", "mw": 312.37 }, { "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]CC2=CC=C(C=C2)OC.[Cl-]", "cid": 27496, "name": "Compound_27496", "mw": 307.82 }, { "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=CC=C(C=C2)OC", "cid": 27497, "name": "Compound_27497", "mw": 271.36 }, { "smiles": "COC1=CC=C(C=C1)C2CCC2[NH3+].[Cl-]", "cid": 27498, "name": "Compound_27498", "mw": 213.71 }, { "smiles": "COC1=CC=C(C=C1)C2CCC2N", "cid": 27499, "name": "Compound_27499", "mw": 177.25 }, { "smiles": "CC[NH+](CC)CCN1C(=NOC1=N)C2=CC=CC=C2.[Cl-]", "cid": 27500, "name": "Compound_27500", "mw": 296.8 }, { "smiles": "CCN(CC)CCN1C(=NOC1=N)C2=CC=CC=C2", "cid": 27501, "name": "Compound_27501", "mw": 260.34 }, { "smiles": "C1C(C(=O)N1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 27502, "name": "Compound_27502", "mw": 223.28 }, { "smiles": "C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)[O-])O)C(=O)C=C(O2)C(=O)[O-].[Na+].[Na+]", "cid": 27503, "name": "Compound_27503", "mw": 512.33 }, { "smiles": "C(=O)[O-].C(=O)[O-].[Ni+2]", "cid": 27506, "name": "Compound_27506", "mw": 148.73 }, { "smiles": "C1C(=O)CC(=O)C1=O", "cid": 27507, "name": "Compound_27507", "mw": 112.08 }, { "smiles": "CCOC1=C2C(=CC=C1)SC(=N2)N", "cid": 27508, "name": "Compound_27508", "mw": 194.26 }, { "smiles": "CN(C)C=NC1=CC=C(C=C1)F", "cid": 27509, "name": "Compound_27509", "mw": 166.2 }, { "smiles": "C1=CC(=C(C=CC1=O)O)O", "cid": 27510, "name": "Compound_27510", "mw": 138.12 }, { "smiles": "CC(=NNC(=O)C1=CC(=NC(=C1)Cl)Cl)C", "cid": 27511, "name": "Compound_27511", "mw": 246.1 }, { "smiles": "CC(C)CC(C)NNC(=O)C1=CC=NC=C1", "cid": 27512, "name": "Compound_27512", "mw": 221.3 }, { "smiles": "C1=CC2=C(C=CN2)C=C1C#N", "cid": 27513, "name": "Compound_27513", "mw": 142.16 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl", "cid": 27514, "name": "Compound_27514", "mw": 257.55 }, { "smiles": "CCOC1=CC=C(C=C1)N(C(=O)C)N=O", "cid": 27515, "name": "Compound_27515", "mw": 208.22 }, { "smiles": "CCOC1=CC(=C(C=C1)N(C(=O)C)N=O)[N+](=O)[O-]", "cid": 27516, "name": "Compound_27516", "mw": 253.21 }, { "smiles": "CCOC(=O)C1CCCCN1", "cid": 27517, "name": "Compound_27517", "mw": 157.21 }, { "smiles": "CCCCC(C)CCCC", "cid": 27518, "name": "Compound_27518", "mw": 142.29 }, { "smiles": "CCCCCC(=C)C", "cid": 27519, "name": "Compound_27519", "mw": 112.22 }, { "smiles": "CC1=CC(=CC(=C1O)N)N", "cid": 27520, "name": "Compound_27520", "mw": 138.17 }, { "smiles": "CNC.O", "cid": 27521, "name": "Compound_27521", "mw": 63.1 }, { "smiles": "C[N+]1=CC=CC(=C1)OC(=O)N(C)CCCCCCN(C)C(=O)OC2=C[N+](=CC=C2)C.[Br-].[Br-]", "cid": 27522, "name": "Compound_27522", "mw": 576.33 }, { "smiles": "CCC(C)CC=O", "cid": 27523, "name": "Compound_27523", "mw": 100.16 }, { "smiles": "C1=C(C=NN1)Cl", "cid": 27524, "name": "Compound_27524", "mw": 102.52 }, { "smiles": "C(C([C@@H]1[C@@H]([C@@H]2C(O1)O[C@@H](O2)C(Cl)(Cl)Cl)O)O)O", "cid": 27525, "name": "Compound_27525", "mw": 309.53 }, { "smiles": "CCCC(C)CC(C)N(C)C1CC1", "cid": 27526, "name": "Compound_27526", "mw": 183.34 }, { "smiles": "C1CCCC(=NNC(=O)C2=CC=NC=C2)CC1", "cid": 27527, "name": "Compound_27527", "mw": 231.3 }, { "smiles": "CC1CCCCC1=NNC(=O)C2=CC=NC=C2", "cid": 27528, "name": "Compound_27528", "mw": 231.3 }, { "smiles": "CC1CCCC(=NNC(=O)C2=CC=NC=C2)C1", "cid": 27529, "name": "Compound_27529", "mw": 231.3 }, { "smiles": "CC1C2CC2(CC1=NNC(=O)C3=CC=NC=C3)C(C)C", "cid": 27530, "name": "Compound_27530", "mw": 271.36 }, { "smiles": "CC1CCCC(C1)NNC(=O)C2=CC=NC=C2", "cid": 27531, "name": "Compound_27531", "mw": 233.32 }, { "smiles": "CS(=O)(=O)OCCCOS(=O)(=O)C", "cid": 27532, "name": "Compound_27532", "mw": 232.28 }, { "smiles": "C[C@@H]1CC[C@H](C1C)C", "cid": 27533, "name": "Compound_27533", "mw": 112.22 }, { "smiles": "CC(C)C=CC(C)C", "cid": 27535, "name": "Compound_27535", "mw": 112.22 }, { "smiles": "CCOC(=O)C1=NOC(=C1C(=O)C)C", "cid": 27536, "name": "Compound_27536", "mw": 197.19 }, { "smiles": "CC1=C2C(=NN(C(=O)C2=NO1)C3=CC=CC=C3)C", "cid": 27537, "name": "Compound_27537", "mw": 241.25 }, { "smiles": "CC1=C2C(=NNC(=O)C2=NO1)C", "cid": 27538, "name": "Compound_27538", "mw": 165.15 }, { "smiles": "CC1=C(C2=C(C=C1)C3=C(C=C2)C4=CC=CC=C4C=C3)C", "cid": 27539, "name": "Compound_27539", "mw": 256.35 }, { "smiles": "COC1=CC2=C(C=C1)[NH2+]C3=C2CCNCC3.[Cl-]", "cid": 27540, "name": "Compound_27540", "mw": 252.74 }, { "smiles": "COC1=CC2=C(C=C1)NC3=C2CCNCC3", "cid": 27541, "name": "Compound_27541", "mw": 216.28 }, { "smiles": "C[NH+]1C2=C(CCNCC2)C3=C1C=CC(=C3)OC.[Cl-]", "cid": 27542, "name": "Compound_27542", "mw": 266.77 }, { "smiles": "CN1C2=C(CCNCC2)C3=C1C=CC(=C3)OC", "cid": 27543, "name": "Compound_27543", "mw": 230.31 }, { "smiles": "COC1=CC2=C(C=C1)C3=C([NH2+]2)CCNCC3.[Cl-]", "cid": 27544, "name": "Compound_27544", "mw": 252.74 }, { "smiles": "COC1=CC2=C(C=C1)C3=C(N2)CCNCC3", "cid": 27545, "name": "Compound_27545", "mw": 216.28 }, { "smiles": "CC1=C2C(=CC=C1)C3=C([NH2+]2)CCNCC3.[Cl-]", "cid": 27546, "name": "Compound_27546", "mw": 236.75 }, { "smiles": "CC1=C2C(=CC=C1)C3=C(N2)CCNCC3", "cid": 27547, "name": "Compound_27547", "mw": 200.28 }, { "smiles": "CC[NH+]1C2=C(CCNCC2)C3=CC=CC=C31.[Cl-]", "cid": 27548, "name": "Compound_27548", "mw": 250.77 }, { "smiles": "CCN1C2=C(CCNCC2)C3=CC=CC=C31", "cid": 27549, "name": "Compound_27549", "mw": 214.31 }, { "smiles": "C[NH+]1C2=C(CCN(CC2)C)C3=CC=CC=C31.[Cl-]", "cid": 27550, "name": "Compound_27550", "mw": 250.77 }, { "smiles": "CN1CCC2=C(CC1)N(C3=CC=CC=C23)C", "cid": 27551, "name": "Compound_27551", "mw": 214.31 }, { "smiles": "C1CNCCC2=C1C3=C(N2)C=CC(=C3)F", "cid": 27552, "name": "Compound_27552", "mw": 204.25 }, { "smiles": "CC1=CC2=C(C=C1)NC3=C2CCNCC3", "cid": 27553, "name": "Compound_27553", "mw": 200.28 }, { "smiles": "C[NH+]1C2=C(CCN(CC2)C)C3=C1C=CC(=C3)OC.[Cl-]", "cid": 27554, "name": "Compound_27554", "mw": 280.8 }, { "smiles": "CN1CCC2=C(CC1)N(C3=C2C=C(C=C3)OC)C", "cid": 27555, "name": "Compound_27555", "mw": 244.34 }, { "smiles": "C1CNCCC2=C1C3=CC=CC=C3[NH2+]2.[Cl-]", "cid": 27556, "name": "Compound_27556", "mw": 222.72 }, { "smiles": "C1CNCCC2=C1C3=CC=CC=C3N2", "cid": 27557, "name": "Compound_27557", "mw": 186.26 }, { "smiles": "C[NH+]1C2=C(CCNCC2)C3=CC=CC=C31.[Cl-]", "cid": 27558, "name": "Compound_27558", "mw": 236.75 }, { "smiles": "CN1C2=C(CCNCC2)C3=CC=CC=C31", "cid": 27559, "name": "Compound_27559", "mw": 200.29 }, { "smiles": "C[NH+]1C2=C(CCNCC2)C3=C1C=CC=C3OC.[Cl-]", "cid": 27560, "name": "Compound_27560", "mw": 266.77 }, { "smiles": "CN1C2=C(CCNCC2)C3=C1C=CC=C3OC", "cid": 27561, "name": "Compound_27561", "mw": 230.31 }, { "smiles": "COC1=CC=CC2=C1C3=C([NH2+]2)CCNCC3.[Cl-]", "cid": 27562, "name": "Compound_27562", "mw": 252.74 }, { "smiles": "COC1=CC=CC2=C1C3=C(N2)CCNCC3", "cid": 27563, "name": "Compound_27563", "mw": 216.28 }, { "smiles": "CCN1C=NC2=C1N=CN=C2SC3CCCC3", "cid": 27564, "name": "Compound_27564", "mw": 248.35 }, { "smiles": "C1=CC(=C(C=CC1=O)O)N", "cid": 27565, "name": "Compound_27565", "mw": 137.14 }, { "smiles": "CN(C)C1=CC=C2C(=CC1)N=C(O2)C3=CC=CC=C3", "cid": 27566, "name": "Compound_27566", "mw": 252.32 }, { "smiles": "C1CCNC(C1)CCN", "cid": 27568, "name": "Compound_27568", "mw": 128.22 }, { "smiles": "C1=CC=C(C=C1)[N+]2=CC=CC(=C2)O.[Cl-]", "cid": 27569, "name": "Compound_27569", "mw": 207.66 }, { "smiles": "CCC(C)(C)C1=CC(=C(C=C1)Cl)OC(=O)NC", "cid": 27571, "name": "Compound_27571", "mw": 255.74 }, { "smiles": "C[Si](OCCN)(OCCN)OCCN", "cid": 27572, "name": "Compound_27572", "mw": 223.35 }, { "smiles": "C[Si](C)(OCCN)OCCN", "cid": 27573, "name": "Compound_27573", "mw": 178.31 }, { "smiles": "C1CCN(C1)CC#CCOC(=O)NC2=CC(=CC=C2)Cl", "cid": 27574, "name": "Compound_27574", "mw": 292.77 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)S(=O)(=O)Cl", "cid": 27575, "name": "Compound_27575", "mw": 279.96 }, { "smiles": "CC1CC(C2(C1C2)C(C)C)[NH2+]NC(=O)C3=CC=[NH+]C=C3.[Cl-].[Cl-]", "cid": 27576, "name": "Compound_27576", "mw": 346.3 }, { "smiles": "CC1CC(C2(C1C2)C(C)C)NNC(=O)C3=CC=NC=C3", "cid": 27577, "name": "Compound_27577", "mw": 273.38 }, { "smiles": "CC[N+](CC)(CCNC(=O)CCCCCCC(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl.[Cl-].[Cl-]", "cid": 27578, "name": "Compound_27578", "mw": 692.64 }, { "smiles": "CC[N+](CC)(CCNC(=O)CCC(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl.[Cl-].[Cl-]", "cid": 27580, "name": "Compound_27580", "mw": 636.54 }, { "smiles": "C1=CC(=C(C(=C1O)Cl)Cl)Cl", "cid": 27582, "name": "Compound_27582", "mw": 197.45 }, { "smiles": "CN1C2CC(CC1C3C2O3)OC(=O)C(COC(=O)C4=CC=C(C=C4)OC)C5=CC=CC=C5", "cid": 27583, "name": "Compound_27583", "mw": 437.49 }, { "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Cd+2]", "cid": 27584, "name": "Compound_27584", "mw": 402.64 }, { "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Pb+2]", "cid": 27585, "name": "Compound_27585", "mw": 497.43 }, { "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Zn+2]", "cid": 27586, "name": "Compound_27586", "mw": 355.62 }, { "smiles": "C1=CC(=C(C(=C1)Cl)C2=C(C=CC=C2Cl)Cl)Cl", "cid": 27588, "name": "Compound_27588", "mw": 291.99 }, { "smiles": "CC1CC(C(=O)O1)C(C)C(C)C", "cid": 27589, "name": "Compound_27589", "mw": 170.25 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3=C2COC(=O)N)N4C)OC", "cid": 27590, "name": "Compound_27590", "mw": 331.33 }, { "smiles": "C1=CC(=CC(=C1)Cl)NC2=CC=C(C=C2)Cl", "cid": 27591, "name": "Compound_27591", "mw": 238.12 }, { "smiles": "CS(=O)(=O)C1=CC=C(C=C1)NC2=CC=CC=C2", "cid": 27592, "name": "Compound_27592", "mw": 247.32 }, { "smiles": "CC1=CC(=CC=C1)NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 27593, "name": "Compound_27593", "mw": 228.25 }, { "smiles": "C1=CC(=CC(=C1)Cl)NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 27594, "name": "Compound_27594", "mw": 248.67 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 27595, "name": "Compound_27595", "mw": 259.22 }, { "smiles": "C1CSCCO1", "cid": 27596, "name": "Compound_27596", "mw": 104.17 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCC2(C3=CC=CC=C3CCC4=CC=CC=C42)O)C5=CC=CC=C5.[Cl-]", "cid": 27602, "name": "Compound_27602", "mw": 506.09 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCC2(C3=CC=CC=C3CCC4=CC=CC=C42)O)C5=CC=CC=C5", "cid": 27603, "name": "Compound_27603", "mw": 469.63 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)CC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", "cid": 27604, "name": "Compound_27604", "mw": 478.03 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 27605, "name": "Compound_27605", "mw": 441.57 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2C(=O)C3=CC=C(C=C3)Cl)CC4=NNN=N4", "cid": 27606, "name": "Compound_27606", "mw": 337.77 }, { "smiles": "C[NH+](C)CCN1C2=CC=CC=C2C3=C1C(=O)CCC3.[Cl-]", "cid": 27607, "name": "Compound_27607", "mw": 292.81 }, { "smiles": "CN(C)CCN1C2=CC=CC=C2C3=C1C(=O)CCC3", "cid": 27608, "name": "Compound_27608", "mw": 256.35 }, { "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2C3=C1C(=O)CCC3.[Cl-]", "cid": 27609, "name": "Compound_27609", "mw": 320.86 }, { "smiles": "CCN(CC)CCN1C2=CC=CC=C2C3=C1C(=O)CCC3", "cid": 27610, "name": "Compound_27610", "mw": 284.4 }, { "smiles": "CC1(C2CCC1(C[NH+](C2)CCCC(=O)C3=CC=C(C=C3)F)C)C.[Cl-]", "cid": 27611, "name": "Compound_27611", "mw": 353.91 }, { "smiles": "CC1(C2CCC1(CN(C2)CCCC(=O)C3=CC=C(C=C3)F)C)C", "cid": 27612, "name": "Compound_27612", "mw": 317.45 }, { "smiles": "C1CC2(CCC1C[NH2+]C2)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", "cid": 27615, "name": "Compound_27615", "mw": 325.85 }, { "smiles": "C1CC2(CCC1CNC2)CCCC(=O)C3=CC=C(C=C3)F", "cid": 27616, "name": "Compound_27616", "mw": 289.39 }, { "smiles": "C1CC2(C1C[NH2+]C2)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", "cid": 27617, "name": "Compound_27617", "mw": 297.8 }, { "smiles": "C1CC2(C1CNC2)CCCC(=O)C3=CC=C(C=C3)F", "cid": 27618, "name": "Compound_27618", "mw": 261.34 }, { "smiles": "C1C[NH+](CC2=CC=CC=C21)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", "cid": 27619, "name": "Compound_27619", "mw": 333.83 }, { "smiles": "C1CN(CC2=CC=CC=C21)CCCC(=O)C3=CC=C(C=C3)F", "cid": 27620, "name": "Compound_27620", "mw": 297.37 }, { "smiles": "CCCCOCCOC(=O)N", "cid": 27621, "name": "Compound_27621", "mw": 161.2 }, { "smiles": "CC(C)COCCOC(=O)N", "cid": 27622, "name": "Compound_27622", "mw": 161.2 }, { "smiles": "CCC1(CNC1=O)CC", "cid": 27623, "name": "Compound_27623", "mw": 127.19 }, { "smiles": "CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC", "cid": 27624, "name": "Compound_27624", "mw": 502.57 }, { "smiles": "CC(=O)CCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC", "cid": 27625, "name": "Compound_27625", "mw": 516.55 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)Cl", "cid": 27626, "name": "Compound_27626", "mw": 221.65 }, { "smiles": "CC1=CCCCO1", "cid": 27627, "name": "Compound_27627", "mw": 98.15 }, { "smiles": "CC1=CC(=NC(=N1)N=C(N)NC2=CC=CC=C2)C", "cid": 27628, "name": "Compound_27628", "mw": 241.3 }, { "smiles": "CC1=CC(=NC(=N1)N=C(N)NC2=CC=C(C=C2)Cl)C", "cid": 27629, "name": "Compound_27629", "mw": 275.74 }, { "smiles": "CC1=CC(=NC(=N1)N=C(N)NC2=CC=C(C=C2)F)C", "cid": 27634, "name": "Compound_27634", "mw": 259.29 }, { "smiles": "CC1=CC(=NC(=N1)N=C(N)NC2=CC=C(C=C2)Br)C", "cid": 27635, "name": "Compound_27635", "mw": 320.19 }, { "smiles": "CC1=CC(=NC(=N1)N=C(N)NC2=CC=C(C=C2)I)C", "cid": 27636, "name": "Compound_27636", "mw": 367.19 }, { "smiles": "C1=CC(=CC=C1N=C(N)N=C(N)N)F", "cid": 27638, "name": "Compound_27638", "mw": 195.2 }, { "smiles": "C(C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O", "cid": 27641, "name": "Compound_27641", "mw": 280.36 }, { "smiles": "COCCOCC(=O)O", "cid": 27642, "name": "Compound_27642", "mw": 134.13 }, { "smiles": "C1=CC2=C(C=C1O)C(=CN2)CC[NH3+].C(CCC(=O)[O-])CC(=O)O", "cid": 27644, "name": "Compound_27644", "mw": 322.36 }, { "smiles": "CCCN1C2C1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC", "cid": 27645, "name": "Compound_27645", "mw": 376.41 }, { "smiles": "CCCCN1C2C1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC", "cid": 27646, "name": "Compound_27646", "mw": 390.44 }, { "smiles": "C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=NC(=NC(=N3)Cl)Cl", "cid": 27647, "name": "Compound_27647", "mw": 317.18 }, { "smiles": "CC(CN(C1=C(C=C(C(=C1I)N)I)I)C(=O)C)C(=O)O", "cid": 27648, "name": "Compound_27648", "mw": 613.96 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCC(=O)C)C2=CC=CC=C2.[Cl-]", "cid": 27649, "name": "Compound_27649", "mw": 339.86 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCC(=O)C)C2=CC=CC=C2", "cid": 27650, "name": "Compound_27650", "mw": 303.4 }, { "smiles": "CC(C(=O)O)O.CC(C(=O)O)O.[Zn]", "cid": 27653, "name": "Compound_27653", "mw": 245.55 }, { "smiles": "C1CN1C(=O)C2=CC(=CC(=C2)C(=O)N3CC3)C(=O)N4CC4", "cid": 27654, "name": "Compound_27654", "mw": 285.3 }, { "smiles": "C(C(C(=O)O)Cl)C(=O)O", "cid": 27655, "name": "Compound_27655", "mw": 152.53 }, { "smiles": "CC(C)C1(OCCS1)C(C)C", "cid": 27656, "name": "Compound_27656", "mw": 174.31 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)[N+]#N.[Cl-]", "cid": 27657, "name": "Compound_27657", "mw": 270.67 }, { "smiles": "C[N+](C)(C)CCCOC(=O)C1=CC=C(C=C1)C(=O)OCCC[N+](C)(C)C.[I-].[I-]", "cid": 27659, "name": "Compound_27659", "mw": 620.31 }, { "smiles": "C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O", "cid": 27661, "name": "Compound_27661", "mw": 191.14 }, { "smiles": "C1C=CC(C=C1)CC(C(=O)O)N", "cid": 27662, "name": "Compound_27662", "mw": 167.21 }, { "smiles": "C[N+](C)(C)C1=CC=CC=C1.[Br-]", "cid": 27663, "name": "Compound_27663", "mw": 216.12 }, { "smiles": "CCCCOC(=O)C=CC(=O)O", "cid": 27664, "name": "Compound_27664", "mw": 172.18 }, { "smiles": "C1=C(C=C(N=C1Cl)Cl)Cl", "cid": 27665, "name": "Compound_27665", "mw": 182.44 }, { "smiles": "C1=C(C=NC(=C1Cl)Cl)Cl", "cid": 27666, "name": "Compound_27666", "mw": 182.44 }, { "smiles": "CC1=CC=C(C=C1)SC(=O)NC", "cid": 27669, "name": "Compound_27669", "mw": 181.26 }, { "smiles": "CCCCCCC(=O)C[N+](=O)[O-]", "cid": 27670, "name": "Compound_27670", "mw": 173.21 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)[O-])C(=O)[O-])NN=C4C(=O)C=CC(=NNC5=C(C=CC(=C5)S(=O)(=O)[O-])[O-])C4=O.[Na+].[Na+].[Cu+2]", "cid": 27671, "name": "Compound_27671", "mw": 760.11 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O)NN=C4C(=O)C=CC(=NNC5=C(C=CC(=C5)S(=O)(=O)O)O)C4=O", "cid": 27672, "name": "Compound_27672", "mw": 654.62 }, { "smiles": "CC(=O)N1CCC2=CC=CC=C21", "cid": 27673, "name": "Compound_27673", "mw": 161.2 }, { "smiles": "CC(=O)C1=C2CCNC2=CC=C1", "cid": 27674, "name": "Compound_27674", "mw": 161.2 }, { "smiles": "C1(=NC(=NC(=N1)N)N)C(Br)(Br)Br", "cid": 27675, "name": "Compound_27675", "mw": 361.82 }, { "smiles": "C1(=NC(=NC(=N1)N)N)C(Cl)(Cl)Cl", "cid": 27676, "name": "Compound_27676", "mw": 228.47 }, { "smiles": "C1COCCN1C2=NC(=NC(=N2)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N7CCOCC7)S(=O)(=O)[O-])S(=O)(=O)[O-])NC8=CC=CC=C8.[Na+].[Na+]", "cid": 27677, "name": "Compound_27677", "mw": 924.93 }, { "smiles": "C1COCCN1C2=NC(=NC(=N2)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N7CCOCC7)S(=O)(=O)O)S(=O)(=O)O)NC8=CC=CC=C8", "cid": 27678, "name": "Compound_27678", "mw": 880.97 }, { "smiles": "C[Ge](=S)C", "cid": 27679, "name": "Compound_27679", "mw": 134.75 }, { "smiles": "CCCCCCCC[Sn]CCCCCCCC.C(=CC(=O)O)C(=O)O", "cid": 27680, "name": "Compound_27680", "mw": 461.23 }, { "smiles": "CCCCCCCC[Sn]CCCCCCCC", "cid": 27681, "name": "Compound_27681", "mw": 345.16 }, { "smiles": "C1C(C(CSS1)O)O", "cid": 27682, "name": "Compound_27682", "mw": 152.24 }, { "smiles": "CC(C)C(C)CC=C", "cid": 27683, "name": "Compound_27683", "mw": 112.22 }, { "smiles": "CC1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 27684, "name": "Compound_27684", "mw": 323.4 }, { "smiles": "C1=CC(=NC=C1Cl)Cl", "cid": 27685, "name": "Compound_27685", "mw": 147.99 }, { "smiles": "C1=CC2=C(C(=C1)OCC(COC3=CC4=C(C=C3)OC(=CC4=O)C(=O)O)O)C(=O)C=C(O2)C(=O)O", "cid": 27686, "name": "Compound_27686", "mw": 468.37 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)Cl)S(=O)(=O)O", "cid": 27687, "name": "Compound_27687", "mw": 321.15 }, { "smiles": "C1=C2N=NC(=C(N2N=C1)N)C(=O)NNC=O", "cid": 27688, "name": "Compound_27688", "mw": 221.18 }, { "smiles": "CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1", "cid": 27689, "name": "Compound_27689", "mw": 236.27 }, { "smiles": "CCCCN(C=O)N", "cid": 27690, "name": "Compound_27690", "mw": 116.16 }, { "smiles": "C1=CC(=CN=C1)S", "cid": 27691, "name": "Compound_27691", "mw": 111.17 }, { "smiles": "CCC(=O)OC1CCC2C1(CCC3C2CCC4C3(C=CC(=O)C4)C)C", "cid": 27692, "name": "Compound_27692", "mw": 344.5 }, { "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1)OC)OC.[Cl-]", "cid": 27693, "name": "Compound_27693", "mw": 243.73 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1)OC)OC", "cid": 27694, "name": "Compound_27694", "mw": 207.27 }, { "smiles": "CN1C2=CC=CC=C2C=C1C(=O)O", "cid": 27695, "name": "Compound_27695", "mw": 175.19 }, { "smiles": "C1CC2(CCC1(CC2)C3=CC=CC=C3)[NH3+].[Cl-]", "cid": 27696, "name": "Compound_27696", "mw": 237.77 }, { "smiles": "C1CC2(CCC1(CC2)C3=CC=CC=C3)N", "cid": 27697, "name": "Compound_27697", "mw": 201.31 }, { "smiles": "COC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C#N", "cid": 27698, "name": "Compound_27698", "mw": 311.38 }, { "smiles": "CNC(=O)OC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C#N", "cid": 27699, "name": "Compound_27699", "mw": 354.41 }, { "smiles": "C1C2=CC=CC=C2[C@@H]([C@@H](C3=CC=CC=C31)O)N", "cid": 27700, "name": "Compound_27700", "mw": 225.29 }, { "smiles": "C1C2=CC=CC=C2[C@H]([C@@H](C3=CC=CC=C31)O)N", "cid": 27701, "name": "Compound_27701", "mw": 225.29 }, { "smiles": "CNC(=O)OC1=CC=CC2=C1OCCC2", "cid": 27702, "name": "Compound_27702", "mw": 207.23 }, { "smiles": "CC1(CCC2=C(O1)C(=CC=C2)OC(=O)NC)C", "cid": 27703, "name": "Compound_27703", "mw": 235.28 }, { "smiles": "CC[NH+](CC)CC1=CC2=C(C=C1)OC(=C(C2=O)C)C3=CC=CC=C3.[Cl-]", "cid": 27704, "name": "Compound_27704", "mw": 357.88 }, { "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)C[NH+]3CCCCC3)C.[Cl-]", "cid": 27705, "name": "Compound_27705", "mw": 307.82 }, { "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)CN3CCCCC3)C", "cid": 27706, "name": "Compound_27706", "mw": 271.36 }, { "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)C[NH+](C)C)C3=CC=CC=C3.[Cl-]", "cid": 27707, "name": "Compound_27707", "mw": 329.83 }, { "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)CN(C)C)C3=CC=CC=C3", "cid": 27708, "name": "Compound_27708", "mw": 293.37 }, { "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)CN3CCCCC3)C4=CC=CC=C4.Cl", "cid": 27709, "name": "Compound_27709", "mw": 369.89 }, { "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)CN3CCCCC3)C4=CC=CC=C4", "cid": 27710, "name": "Compound_27710", "mw": 333.43 }, { "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)C[NH+]3CCOCC3)C4=CC=CC=C4.[Cl-]", "cid": 27711, "name": "Compound_27711", "mw": 371.86 }, { "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)CN3CCOCC3)C4=CC=CC=C4", "cid": 27712, "name": "Compound_27712", "mw": 335.4 }, { "smiles": "C1CCC(C1)[NH2+]CC(=O)C2=CC(=C(C=C2)O)O.[Cl-]", "cid": 27713, "name": "Compound_27713", "mw": 271.74 }, { "smiles": "C1CCC(C1)NCC(=O)C2=CC(=C(C=C2)O)O", "cid": 27714, "name": "Compound_27714", "mw": 235.28 }, { "smiles": "C1CCC(CC1)[NH2+]CC(=O)C2=CC(=C(C=C2)O)O.[Cl-]", "cid": 27715, "name": "Compound_27715", "mw": 285.77 }, { "smiles": "C1CCC(CC1)NCC(=O)C2=CC(=C(C=C2)O)O", "cid": 27716, "name": "Compound_27716", "mw": 249.31 }, { "smiles": "C1CC2=CC=CC=C2CC1[NH2+]CC(=O)C3=CC(=C(C=C3)O)O.[Cl-]", "cid": 27717, "name": "Compound_27717", "mw": 333.81 }, { "smiles": "C1CC2=CC=CC=C2CC1NCC(=O)C3=CC(=C(C=C3)O)O", "cid": 27718, "name": "Compound_27718", "mw": 297.35 }, { "smiles": "CCC(C)C1=CC(=CC=C1)OC(=O)N(C)C(=O)COC2=CC=CC=C2", "cid": 27719, "name": "Compound_27719", "mw": 341.41 }, { "smiles": "CCN(CC)CC1=C(C=CC(=C1)Br)OCC(=O)NN", "cid": 27720, "name": "Compound_27720", "mw": 330.23 }, { "smiles": "C1CCN(CC1)CC2=C(C=CC(=C2)Br)OCC(=O)NN", "cid": 27721, "name": "Compound_27721", "mw": 342.24 }, { "smiles": "C1COCCN1CC2=C(C=CC(=C2)Br)OCC(=O)NN", "cid": 27722, "name": "Compound_27722", "mw": 344.21 }, { "smiles": "CCOC(=O)COC1=C(C=C(C=C1)Cl)CSC(=N)N", "cid": 27724, "name": "Compound_27724", "mw": 302.78 }, { "smiles": "COC(=O)COC1=C(C=C(C=C1)Br)CSC(=N)N", "cid": 27726, "name": "Compound_27726", "mw": 333.21 }, { "smiles": "CCOC(=O)COC1=C(C=C(C=C1)Br)CSC(=N)N", "cid": 27728, "name": "Compound_27728", "mw": 347.23 }, { "smiles": "CN(C)CC1=C(C=CC(=C1)Br)OCC(=O)NN", "cid": 27729, "name": "Compound_27729", "mw": 302.17 }, { "smiles": "CCCCCCC(C)NC1CC1", "cid": 27730, "name": "Compound_27730", "mw": 169.31 }, { "smiles": "CC(C)CCCC(C)NC1CC1", "cid": 27731, "name": "Compound_27731", "mw": 169.31 }, { "smiles": "CCCC(C)CC(C)NC1CC1", "cid": 27732, "name": "Compound_27732", "mw": 169.31 }, { "smiles": "CCCCCCC(C)N(C)C1CC1", "cid": 27733, "name": "Compound_27733", "mw": 183.34 }, { "smiles": "CC(C)CCCC(C)N(C)C1CC1", "cid": 27734, "name": "Compound_27734", "mw": 183.34 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)SC2=CC=CC(=C2)C(F)(F)F", "cid": 27735, "name": "Compound_27735", "mw": 298.28 }, { "smiles": "C[NH+](C)CCSC1=NCC[NH2+]1.[Cl-].[Cl-]", "cid": 27736, "name": "Compound_27736", "mw": 246.21 }, { "smiles": "C1C[NH2+]C(NC1)SCC[NH3+].[Br-].[Br-]", "cid": 27737, "name": "Compound_27737", "mw": 323.1 }, { "smiles": "C1CNC(NC1)SCCN", "cid": 27738, "name": "Compound_27738", "mw": 161.27 }, { "smiles": "C[NH+](C)CCSC1[NH2+]CCCN1.[Cl-].[Cl-]", "cid": 27739, "name": "Compound_27739", "mw": 262.25 }, { "smiles": "CN(C)CCSC1NCCCN1", "cid": 27740, "name": "Compound_27740", "mw": 189.33 }, { "smiles": "C1=CC=C(C=C1)NC(=NCCS)N", "cid": 27742, "name": "Compound_27742", "mw": 195.29 }, { "smiles": "CC1=C(C(=NS1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O", "cid": 27744, "name": "Compound_27744", "mw": 451.96 }, { "smiles": "C1=CC(=CC=C1S(=O)(=O)CCCl)Cl", "cid": 27745, "name": "Compound_27745", "mw": 239.12 }, { "smiles": "CCCCC=CC=CC=CCCCCCCCC(=O)OC", "cid": 27746, "name": "Compound_27746", "mw": 292.46 }, { "smiles": "C(C=CC(=O)O)Cl", "cid": 27747, "name": "Compound_27747", "mw": 120.53 }, { "smiles": "C1C[C@H]([C@@H]1C#N)C(=O)N", "cid": 27748, "name": "Compound_27748", "mw": 124.14 }, { "smiles": "CC1=C2CCC(C23CCC(C3)C1(C)C)C(=O)O", "cid": 27749, "name": "Compound_27749", "mw": 234.34 }, { "smiles": "CC(=O)OC1=CC=CC2=CC3=C(C(=CC=C3)OC(=O)C)C(=C21)OC(=O)C", "cid": 27751, "name": "Compound_27751", "mw": 352.34 }, { "smiles": "C1=C(C=C(C2=C1C3C(=CC(=CC3=N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 27752, "name": "Compound_27752", "mw": 347.2 }, { "smiles": "CC1=CC(=C(C=C1)C)CC#N", "cid": 27753, "name": "Compound_27753", "mw": 145.2 }, { "smiles": "CC1=C(C(=NS1)C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O", "cid": 27755, "name": "Compound_27755", "mw": 417.51 }, { "smiles": "CC=C1CC2CC1C=C2", "cid": 27756, "name": "Compound_27756", "mw": 120.19 }, { "smiles": "C1=CC(=CC(=C1)Cl)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 27757, "name": "Compound_27757", "mw": 293.67 }, { "smiles": "CCCCOCC(CCl)O", "cid": 27759, "name": "Compound_27759", "mw": 166.65 }, { "smiles": "CCCCN1C=NN=C1", "cid": 27760, "name": "Compound_27760", "mw": 125.17 }, { "smiles": "CCN(CC)C1=CC(=C(C=C1)NC(=O)C2=CC=CC=C2N)C", "cid": 27761, "name": "Compound_27761", "mw": 297.4 }, { "smiles": "CC[N+]1=CC2=C(C=C1)C(=CC=C2)OC(=O)C.[Br-]", "cid": 27762, "name": "Compound_27762", "mw": 296.16 }, { "smiles": "CC[NH+]1CCC2=C(C1)C=CC=C2OC(=O)C.[Br-]", "cid": 27764, "name": "Compound_27764", "mw": 300.2 }, { "smiles": "CCN1CCC2=C(C1)C=CC=C2OC(=O)C", "cid": 27765, "name": "Compound_27765", "mw": 219.28 }, { "smiles": "CCOC(=O)N(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31", "cid": 27766, "name": "Compound_27766", "mw": 335.45 }, { "smiles": "CC1=C2C(=C(C3=CC=CC=C13)CBr)C=CC4=CC=CC=C42", "cid": 27767, "name": "Compound_27767", "mw": 335.24 }, { "smiles": "C1=CC2=C(C=CC(=C2Br)O)C=C1Br", "cid": 27768, "name": "Compound_27768", "mw": 301.96 }, { "smiles": "C1=CC(=CC=C1N)N.OS(=O)(=O)O", "cid": 27769, "name": "Compound_27769", "mw": 206.22 }, { "smiles": "CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Sn+2]", "cid": 27770, "name": "Compound_27770", "mw": 415.26 }, { "smiles": "CNC(=O)OCC#CCN1CCCC1", "cid": 27771, "name": "Compound_27771", "mw": 196.25 }, { "smiles": "COC(=O)COC1=C(C=C(C=C1)Cl)CSC(=N)N", "cid": 27773, "name": "Compound_27773", "mw": 288.76 }, { "smiles": "CNC1=NC(=NC(=N1)N(C)C)NC", "cid": 27774, "name": "Compound_27774", "mw": 182.23 }, { "smiles": "CNC1=NC(=NC(=N1)N(C)C)N(C)C", "cid": 27775, "name": "Compound_27775", "mw": 196.26 }, { "smiles": "C[NH2+]C1=NC(=NC(=N1)N(C)C)N(C)C.[Cl-]", "cid": 27776, "name": "Compound_27776", "mw": 232.72 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)N(C)C)N(C)C", "cid": 27777, "name": "Compound_27777", "mw": 238.34 }, { "smiles": "CCNC1=NC(=NC(=N1)NCC)NCC", "cid": 27778, "name": "Compound_27778", "mw": 210.28 }, { "smiles": "CC[NH+](CC)CCOC(=O)CC1=CC2=C(CCCC2)C=C1.[Cl-]", "cid": 27779, "name": "Compound_27779", "mw": 325.88 }, { "smiles": "CCN(CC)CCOC(=O)CC1=CC2=C(CCCC2)C=C1", "cid": 27780, "name": "Compound_27780", "mw": 289.42 }, { "smiles": "CC(C)N1CCN(CC1)C2=CC3=CC=CC=C3C(=O)C4=CC=CC=C42", "cid": 27781, "name": "Compound_27781", "mw": 332.45 }, { "smiles": "C1CN=C(C2=CC=CC=C2N1)C3=CNC4=CC=CC=C43", "cid": 27783, "name": "Compound_27783", "mw": 261.33 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)N)NC(C)C", "cid": 27784, "name": "Compound_27784", "mw": 210.28 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)N)N", "cid": 27785, "name": "Compound_27785", "mw": 168.2 }, { "smiles": "C1=CC=C(C=C1)CC(=[NH2+])N.[N+](=O)([O-])[O-]", "cid": 27786, "name": "Compound_27786", "mw": 197.19 }, { "smiles": "C1=CC=C(C=C1)CC(=N)N", "cid": 27787, "name": "Compound_27787", "mw": 134.18 }, { "smiles": "CCCN=C(CC1=CC=CC=C1)N", "cid": 27789, "name": "Compound_27789", "mw": 176.26 }, { "smiles": "CC(=O)NC1C=CC(=O)O1", "cid": 27790, "name": "Compound_27790", "mw": 141.13 }, { "smiles": "COCC=CC1=CC=CC=C1", "cid": 27791, "name": "Compound_27791", "mw": 148.2 }, { "smiles": "CC(CN(C)C)C(=NC(=O)CC1=CC=CC=C1)C2=CC=CC=C2.Cl", "cid": 27792, "name": "Compound_27792", "mw": 344.89 }, { "smiles": "CC(CN(C)C)C(=NC(=O)CC1=CC=CC=C1)C2=CC=CC=C2", "cid": 27793, "name": "Compound_27793", "mw": 308.43 }, { "smiles": "CCC(C)C1=C2C=CC(=CC2=NC3=C1C=CC(=C3)N(C)C)N(C)C", "cid": 27794, "name": "Compound_27794", "mw": 321.47 }, { "smiles": "CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=CC3=N2)N(C)C)C4=CC=CC=C4", "cid": 27795, "name": "Compound_27795", "mw": 341.46 }, { "smiles": "CC(=O)N=C(C1=CC=CC=C1)C(C)(C)[NH+]2CCCCC2.[Cl-]", "cid": 27796, "name": "Compound_27796", "mw": 308.85 }, { "smiles": "CC(=O)N=C(C1=CC=CC=C1)C(C)(C)N2CCCCC2", "cid": 27797, "name": "Compound_27797", "mw": 272.39 }, { "smiles": "CC(C)(C(=NC(=O)C1=CC=CC=C1Cl)C2=CC=CC=C2)[NH+]3CCCCC3.[Cl-]", "cid": 27798, "name": "Compound_27798", "mw": 405.37 }, { "smiles": "CC(C)(C(=NC(=O)C1=CC=CC=C1Cl)C2=CC=CC=C2)N3CCCCC3", "cid": 27799, "name": "Compound_27799", "mw": 368.91 }, { "smiles": "CC(C)(C(=NC(=O)C1=CC=CC=C1)C2=CC=C(C=C2)Cl)[NH+]3CCCCC3.[Cl-]", "cid": 27800, "name": "Compound_27800", "mw": 405.37 }, { "smiles": "CC(C)(C(=NC(=O)C1=CC=CC=C1)C2=CC=C(C=C2)Cl)N3CCCCC3", "cid": 27801, "name": "Compound_27801", "mw": 368.91 }, { "smiles": "CC(C)(C(=NC(=O)C1=CC=C(C=C1)Cl)C2=CC=CC=C2)[NH+]3CCCCC3.[Cl-]", "cid": 27802, "name": "Compound_27802", "mw": 405.37 }, { "smiles": "CC(C)(C(=NC(=O)C1=CC=C(C=C1)Cl)C2=CC=CC=C2)N3CCCCC3", "cid": 27803, "name": "Compound_27803", "mw": 368.91 }, { "smiles": "CC(=O)N=C(C1=CC=CC=C1)C2(CCCCC2)[NH+]3CCCCC3.[Cl-]", "cid": 27804, "name": "Compound_27804", "mw": 348.92 }, { "smiles": "CC(=O)N=C(C1=CC=CC=C1)C2(CCCCC2)N3CCCCC3", "cid": 27805, "name": "Compound_27805", "mw": 312.46 }, { "smiles": "CCN1CC2(C(CC(C34[C@H]1C(C(C23)OC)C5([C@H]([C@H](C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)O)OC(=O)C)OC)O)COC", "cid": 27806, "name": "Compound_27806", "mw": 675.77 }, { "smiles": "C1=CC2=C(C=C1O)C(=CS2)CC(=O)O", "cid": 27808, "name": "Compound_27808", "mw": 208.24 }, { "smiles": "CC1=CC(=C(C=C1)CO)C", "cid": 27809, "name": "Compound_27809", "mw": 136.19 }, { "smiles": "C1CCC2=C(C1)C=CC3=C2C=C4C(=C3)C=CC5=CC=CC=C54", "cid": 27810, "name": "Compound_27810", "mw": 282.39 }, { "smiles": "C1CCC2=C(C1)C=CC3=CC4=C(C=C23)C5=CC=CC=C5CC4", "cid": 27811, "name": "Compound_27811", "mw": 284.4 }, { "smiles": "CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O", "cid": 27812, "name": "Compound_27812", "mw": 308.42 }, { "smiles": "CCOC(=O)N1CC=CC2=CC=CC=C21", "cid": 27813, "name": "Compound_27813", "mw": 203.24 }, { "smiles": "C1=CC2=NON=C2C(=C1)[N+](=O)[O-]", "cid": 27814, "name": "Compound_27814", "mw": 165.11 }, { "smiles": "C1=CC=C(C=C1)SC2=CC=C(C3=NON=C23)[N+](=O)[O-]", "cid": 27815, "name": "Compound_27815", "mw": 273.27 }, { "smiles": "CC1=CC=C(C=C1)OC(=O)NC2=CC=CC=C2", "cid": 27816, "name": "Compound_27816", "mw": 227.26 }, { "smiles": "CC(=O)OCCC[N+](C)(C)C.[Cl-]", "cid": 27818, "name": "Compound_27818", "mw": 195.69 }, { "smiles": "CCCCC=CC#CCCCC", "cid": 27820, "name": "Compound_27820", "mw": 164.29 }, { "smiles": "C=CCN(CC=C)N=O", "cid": 27821, "name": "Compound_27821", "mw": 126.16 }, { "smiles": "CCCCCCCN(C)N=O", "cid": 27822, "name": "Compound_27822", "mw": 158.25 }, { "smiles": "CN(C1=CC=C(C=C1)N=NC2=CC=CC=C2)N=O", "cid": 27823, "name": "Compound_27823", "mw": 240.27 }, { "smiles": "CCN(C(C)C)N=O", "cid": 27824, "name": "Compound_27824", "mw": 116.16 }, { "smiles": "CCCCCN(CCCC)N=O", "cid": 27825, "name": "Compound_27825", "mw": 172.27 }, { "smiles": "CN1CCN(CC1)N=O", "cid": 27826, "name": "Compound_27826", "mw": 129.16 }, { "smiles": "CN(N=O)OC", "cid": 27827, "name": "Compound_27827", "mw": 90.08 }, { "smiles": "CN(C)N(C)N=O", "cid": 27828, "name": "Compound_27828", "mw": 103.12 }, { "smiles": "CN(CCCl)N=O", "cid": 27829, "name": "Compound_27829", "mw": 122.56 }, { "smiles": "C(C#N)N(CC#N)N=O", "cid": 27830, "name": "Compound_27830", "mw": 124.1 }, { "smiles": "COC1=NC=NC2=CC=CC=C21", "cid": 27831, "name": "Compound_27831", "mw": 160.18 }, { "smiles": "C1=CC=C(C=C1)C(C(CO)O)O", "cid": 27832, "name": "Compound_27832", "mw": 168.19 }, { "smiles": "CCOC1C=CC2=CC=CC=C2N1C(=O)OCC", "cid": 27833, "name": "Compound_27833", "mw": 247.29 }, { "smiles": "C1CC2=C(C=C3C(=C2)C=CC4=CC=CC=C43)C5=CC=CC=C51", "cid": 27836, "name": "Compound_27836", "mw": 280.37 }, { "smiles": "CC1=CC(=C(C=C1)OCC(=O)O)C(=O)NC2=CC=CC(=C2)C(F)(F)F", "cid": 27837, "name": "Compound_27837", "mw": 353.3 }, { "smiles": "C1=CC=C(C(=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)OCC(=O)O", "cid": 27838, "name": "Compound_27838", "mw": 339.27 }, { "smiles": "CC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)Cl)OCC(=O)O", "cid": 27839, "name": "Compound_27839", "mw": 319.74 }, { "smiles": "COC1=NC(=NC(=N1)N)OC", "cid": 27840, "name": "Compound_27840", "mw": 156.15 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C=CC3=CC=NC=C3", "cid": 27841, "name": "Compound_27841", "mw": 231.3 }, { "smiles": "C1COCCN1CN2C3=C(C=CC(=C3)Cl)OC2=O", "cid": 27842, "name": "Compound_27842", "mw": 268.7 }, { "smiles": "C1(=NC(=NC(=N1)N=[N+]=[N-])N)N", "cid": 27843, "name": "Compound_27843", "mw": 152.12 }, { "smiles": "CCN1CCC(=C2C3=CC=CC=C3CCC4=CC=CC=C42)C1C.Cl", "cid": 27844, "name": "Compound_27844", "mw": 339.91 }, { "smiles": "C1CC2CC1CC2CNN", "cid": 27845, "name": "Compound_27845", "mw": 140.23 }, { "smiles": "CCC[NH+](CCC)CCC1=CNC2=CC=CC=C21.[Cl-]", "cid": 27846, "name": "Compound_27846", "mw": 280.84 }, { "smiles": "CCCC[NH+](CCCC)CCC1=CNC2=CC=CC=C21.[Cl-]", "cid": 27847, "name": "Compound_27847", "mw": 308.9 }, { "smiles": "CCCCN(CCCC)CCC1=CNC2=CC=CC=C21", "cid": 27848, "name": "Compound_27848", "mw": 272.44 }, { "smiles": "CCCCCC(=O)N(C)N=O", "cid": 27850, "name": "Compound_27850", "mw": 158.2 }, { "smiles": "CCCCCCC(=O)N(C)N=O", "cid": 27851, "name": "Compound_27851", "mw": 172.23 }, { "smiles": "CCCCCCCCCCCC(=O)N(C)N=O", "cid": 27852, "name": "Compound_27852", "mw": 242.36 }, { "smiles": "CCNCC1(CCCCC1)C2=CC=CC=C2", "cid": 27853, "name": "Compound_27853", "mw": 217.36 }, { "smiles": "C1C=NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3", "cid": 27855, "name": "Compound_27855", "mw": 254.72 }, { "smiles": "C[NH+](C)CCCN1C2=CC=CC=C2OC3=C(C1=O)C=C(C=C3)[N+](=O)[O-].[Cl-]", "cid": 27856, "name": "Compound_27856", "mw": 377.83 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2OC3=C(C1=O)C=C(C=C3)[N+](=O)[O-]", "cid": 27857, "name": "Compound_27857", "mw": 341.37 }, { "smiles": "CCNC1=NC(=NC(=N1)C)OC", "cid": 27858, "name": "Compound_27858", "mw": 168.2 }, { "smiles": "C1=CC=C(C=C1)NC(=O)OC2=CC(=CC=C2)Cl", "cid": 27859, "name": "Compound_27859", "mw": 247.68 }, { "smiles": "CC1=C(C2=CC=CC=C2N1C(=O)C3=CC=CC=C3)CC(=O)O", "cid": 27860, "name": "Compound_27860", "mw": 293.32 }, { "smiles": "CCOC(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C", "cid": 27861, "name": "Compound_27861", "mw": 385.85 }, { "smiles": "CN1CC2CCCC(C1)[N+]2(C)CCOC3=CC(=CC=C3)OCC[N+]4(C5CCCC4CN(C5)C)C.[Br-].[Br-]", "cid": 27862, "name": "Compound_27862", "mw": 632.53 }, { "smiles": "CC1CCOC(C1)C=C(C)C", "cid": 27866, "name": "Compound_27866", "mw": 154.25 }, { "smiles": "CC1CCC(C(C1)OC(=O)C)C(C)C", "cid": 27867, "name": "Compound_27867", "mw": 198.31 }, { "smiles": "CCC(C)C(=O)OC1CC(CCC1C(C)C)C", "cid": 27868, "name": "Compound_27868", "mw": 240.39 }, { "smiles": "CC(C(C1=CC=CC=C1)O)N(C)C(=O)C", "cid": 27869, "name": "Compound_27869", "mw": 207.27 }, { "smiles": "[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]", "cid": 27870, "name": "Compound_27870", "mw": 388.97 }, { "smiles": "CN(C)C(=S)Cl", "cid": 27871, "name": "Compound_27871", "mw": 123.61 }, { "smiles": "C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+]", "cid": 27872, "name": "Compound_27872", "mw": 879.86 }, { "smiles": "C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)O)I)I)I)C(=O)O", "cid": 27873, "name": "Compound_27873", "mw": 835.89 }, { "smiles": "CCC(CC)(CC)C(=O)C(C)(C)C(C)(C)C", "cid": 27874, "name": "Compound_27874", "mw": 226.4 }, { "smiles": "CC1=NOC(=O)C1=CC2=CC=CC=C2", "cid": 27875, "name": "Compound_27875", "mw": 187.2 }, { "smiles": "CC(=O)OCC1=C2C=CC=CC2=CC3=CC=CC=C31", "cid": 27876, "name": "Compound_27876", "mw": 250.3 }, { "smiles": "CC(CCC(=O)O)C1=CC=CC=C1", "cid": 27877, "name": "Compound_27877", "mw": 178.23 }, { "smiles": "CC1=CC2=C(C=C1C)C(=O)CC2", "cid": 27878, "name": "Compound_27878", "mw": 160.22 }, { "smiles": "C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Fe+3]", "cid": 27880, "name": "Compound_27880", "mw": 243.96 }, { "smiles": "C1=CC=C(C(=C1)C(=O)[O-])NC2=CC=CC(=C2)C(F)(F)F.C1=CC=C(C(=C1)C(=O)[O-])NC2=CC=CC(=C2)C(F)(F)F.C1=CC=C(C(=C1)C(=O)[O-])NC2=CC=CC(=C2)C(F)(F)F.[Al+3]", "cid": 27881, "name": "Compound_27881", "mw": 867.66 }, { "smiles": "CC1=C(C=C(C=C1)N)OC", "cid": 27882, "name": "Compound_27882", "mw": 137.18 }, { "smiles": "CC1SCCCS1=O", "cid": 27883, "name": "Compound_27883", "mw": 150.27 }, { "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@H]3CC[C@]4([C@@H](C3)CCC5C4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C)C)O)O", "cid": 27886, "name": "Compound_27886", "mw": 634.81 }, { "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O)CO)O", "cid": 27887, "name": "Compound_27887", "mw": 568.66 }, { "smiles": "CCOC=COCC", "cid": 27889, "name": "Compound_27889", "mw": 116.16 }, { "smiles": "C1CSCS(=O)C1", "cid": 27890, "name": "Compound_27890", "mw": 136.24 }, { "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 27891, "name": "Compound_27891", "mw": 328.88 }, { "smiles": "CCCCCC(C=C)OC(=O)CCC", "cid": 27892, "name": "Compound_27892", "mw": 198.31 }, { "smiles": "CCC1CC(=O)OC1", "cid": 27893, "name": "Compound_27893", "mw": 114.14 }, { "smiles": "CCS(=O)(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH+](C)C.[Cl-]", "cid": 27894, "name": "Compound_27894", "mw": 411.95 }, { "smiles": "CCS(=O)(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C", "cid": 27895, "name": "Compound_27895", "mw": 375.49 }, { "smiles": "C(=CC(=O)O)C(Cl)Cl", "cid": 27896, "name": "Compound_27896", "mw": 154.98 }, { "smiles": "CCCCCC(=O)OC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 27897, "name": "Compound_27897", "mw": 295.59 }, { "smiles": "CC[Hg+].C1=CC2=C(C=C1C(=O)[O-])N=C(O2)[S-].[Na+]", "cid": 27898, "name": "Compound_27898", "mw": 445.83 }, { "smiles": "CN1CCC(CC1)N(CC2=CC=CS2)C3=CC=CC=C3.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 27900, "name": "Compound_27900", "mw": 436.53 }, { "smiles": "CN1CCC(CC1)N(CC2=CC=CS2)C3=CC=CC=C3", "cid": 27901, "name": "Compound_27901", "mw": 286.44 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCO", "cid": 27902, "name": "Compound_27902", "mw": 327.55 }, { "smiles": "C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].[Nd+3]", "cid": 27903, "name": "Compound_27903", "mw": 510.55 }, { "smiles": "CCCCCCCOCC=C", "cid": 27904, "name": "Compound_27904", "mw": 156.27 }, { "smiles": "C=COC(=O)C1CCCC1", "cid": 27905, "name": "Compound_27905", "mw": 140.18 }, { "smiles": "CC(C)CC(=O)C=C(C)C", "cid": 27906, "name": "Compound_27906", "mw": 140.23 }, { "smiles": "C1CCC(CC1)N(C2CCCCC2)C(=S)S", "cid": 27908, "name": "Compound_27908", "mw": 257.47 }, { "smiles": "CC(C=C)C#N", "cid": 27909, "name": "Compound_27909", "mw": 81.12 }, { "smiles": "CC(C)[NH2+]NCCC1=CC=CC=C1.[Cl-]", "cid": 27910, "name": "Compound_27910", "mw": 214.74 }, { "smiles": "CC(C)NNCCC1=CC=CC=C1", "cid": 27911, "name": "Compound_27911", "mw": 178.28 }, { "smiles": "C1=CC(=CC=C1CC#N)Br", "cid": 27914, "name": "Compound_27914", "mw": 196.05 }, { "smiles": "C1=CC(=C(C=C1C(C(=O)O)N)O)O", "cid": 27915, "name": "Compound_27915", "mw": 183.16 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CCCC[NH3+].[Cl-]", "cid": 27916, "name": "Compound_27916", "mw": 254.76 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CCCCN", "cid": 27917, "name": "Compound_27917", "mw": 218.3 }, { "smiles": "C1=CC=C(C=C1)P(=O)(CC(=O)NN)C2=CC=CC=C2", "cid": 27918, "name": "Compound_27918", "mw": 274.26 }, { "smiles": "C1CC(N(C1)N=O)C2=CN=CC=C2", "cid": 27919, "name": "Compound_27919", "mw": 177.21 }, { "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CC3=CC=CC=C3)OC)OC.[Br-]", "cid": 27920, "name": "Compound_27920", "mw": 378.31 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CC3=CC=CC=C3)OC)OC", "cid": 27921, "name": "Compound_27921", "mw": 297.4 }, { "smiles": "C1C=CCC2C1C2", "cid": 27923, "name": "Compound_27923", "mw": 94.16 }, { "smiles": "CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C", "cid": 27924, "name": "Compound_27924", "mw": 616.84 }, { "smiles": "CCC(CC)C[NH2+]C(C)C(C1=CC=CC=C1)O.[Cl-]", "cid": 27925, "name": "Compound_27925", "mw": 271.83 }, { "smiles": "CCC(CC)CNC(C)C(C1=CC=CC=C1)O", "cid": 27926, "name": "Compound_27926", "mw": 235.37 }, { "smiles": "CC(C)[N+](C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C.[Br-]", "cid": 27927, "name": "Compound_27927", "mw": 433.43 }, { "smiles": "CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C", "cid": 27929, "name": "Compound_27929", "mw": 449.63 }, { "smiles": "C1=CC2=CC3=C4C(=C2N=C1)C=CC5=C4C(=C6C(=C5)C=CC=N6)C=C3", "cid": 27930, "name": "Compound_27930", "mw": 304.35 }, { "smiles": "C1=CC2=CC3=C4C(=C2N=C1)C=CC5=C6C(=CC(=C54)C=C3)C=CC=N6", "cid": 27931, "name": "Compound_27931", "mw": 304.35 }, { "smiles": "CC=NN(C)C=O", "cid": 27932, "name": "Compound_27932", "mw": 100.12 }, { "smiles": "C1=CC=C2C(=C1)C(=C[NH2+]2)CCC3=CC=NC=C3.[Cl-]", "cid": 27933, "name": "Compound_27933", "mw": 258.75 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCC3=CC=NC=C3", "cid": 27934, "name": "Compound_27934", "mw": 222.29 }, { "smiles": "C1=CC=C2C(=C1)C=C[NH+]2CCC3=CC=NC=C3.[Cl-]", "cid": 27935, "name": "Compound_27935", "mw": 258.75 }, { "smiles": "C1=CC=C2C(=C1)C=CN2CCC3=CC=NC=C3", "cid": 27936, "name": "Compound_27936", "mw": 222.29 }, { "smiles": "CC(CN1CCCCC1)N(C2=CC=CC=N2)C(=O)C", "cid": 27937, "name": "Compound_27937", "mw": 261.37 }, { "smiles": "CC1CCCC(C1)C(C)C", "cid": 27938, "name": "Compound_27938", "mw": 140.27 }, { "smiles": "CCN1C2=CC=CC=C2N=N1", "cid": 27939, "name": "Compound_27939", "mw": 147.18 }, { "smiles": "CC1=CC2=C(C=C1)C3=CC=CC=C3S2", "cid": 27940, "name": "Compound_27940", "mw": 198.29 }, { "smiles": "CCC(C)(C)C1CCC(=O)CC1", "cid": 27941, "name": "Compound_27941", "mw": 168.28 }, { "smiles": "C1=CC(=C(C=C1C(=O)N)[N+](=O)[O-])Cl", "cid": 27942, "name": "Compound_27942", "mw": 200.58 }, { "smiles": "C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@@H]2CC6=C4C(=C(C=C6)O)O5)O", "cid": 27943, "name": "Compound_27943", "mw": 341.41 }, { "smiles": "C1CSC2=N[C@H](CN21)C3=CC=CC=C3.Cl", "cid": 27944, "name": "Compound_27944", "mw": 240.76 }, { "smiles": "C1CCN(C1)N", "cid": 27946, "name": "Compound_27946", "mw": 86.14 }, { "smiles": "CN1CCCN(C1=S)C", "cid": 27947, "name": "Compound_27947", "mw": 144.24 }, { "smiles": "CN1CCCCN(C1=S)C", "cid": 27948, "name": "Compound_27948", "mw": 158.27 }, { "smiles": "CN1CCCCN(C1=O)C", "cid": 27949, "name": "Compound_27949", "mw": 142.2 }, { "smiles": "CC(CN[NH3+])C1=CC=CC=C1.OP(=O)(O)[O-]", "cid": 27950, "name": "Compound_27950", "mw": 248.22 }, { "smiles": "CC(CC1=CC2=C(C=C1)OCO2)NN", "cid": 27951, "name": "Compound_27951", "mw": 194.23 }, { "smiles": "CNNCCCC1=CC=CC=C1.OS(=O)(=O)O", "cid": 27952, "name": "Compound_27952", "mw": 262.33 }, { "smiles": "CNNCCCC1=CC=CC=C1", "cid": 27953, "name": "Compound_27953", "mw": 164.25 }, { "smiles": "CC1=CC=CC=C1CC(C)N[NH3+].[Cl-]", "cid": 27954, "name": "Compound_27954", "mw": 200.71 }, { "smiles": "CC1=CC=CC=C1CC(C)NN", "cid": 27955, "name": "Compound_27955", "mw": 164.25 }, { "smiles": "CC(CC1=CC(=C(C(=C1)OC)OC)OC)NN", "cid": 27956, "name": "Compound_27956", "mw": 240.3 }, { "smiles": "CC(CC1=CC(=C(C(=C1)OC)OC)OC)N[NH3+].[Cl-]", "cid": 27957, "name": "Compound_27957", "mw": 276.76 }, { "smiles": "CC(C)C1=CC=C(C=C1)CC(C)NN", "cid": 27958, "name": "Compound_27958", "mw": 192.31 }, { "smiles": "C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl", "cid": 27959, "name": "Compound_27959", "mw": 223.1 }, { "smiles": "C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl", "cid": 27960, "name": "Compound_27960", "mw": 257.55 }, { "smiles": "CC(=CCC1=CC=CC=C1)Cl", "cid": 27961, "name": "Compound_27961", "mw": 166.65 }, { "smiles": "C1C=CCC23C1(CC=CC2)C(=O)NC3=O", "cid": 27962, "name": "Compound_27962", "mw": 203.24 }, { "smiles": "CN(C)CCCC1=CCC23CC=CCC2(C1)C(=O)NC3=O", "cid": 27963, "name": "Compound_27963", "mw": 288.39 }, { "smiles": "C1COCCN1C(=O)C=CC2=CC=CC=C2", "cid": 27964, "name": "Compound_27964", "mw": 217.27 }, { "smiles": "CN(C)CC1=CNC2=C1C=C(C=C2)OC", "cid": 27965, "name": "Compound_27965", "mw": 204.27 }, { "smiles": "CC(C)(C1CCCCCCC1)O", "cid": 27966, "name": "Compound_27966", "mw": 170.3 }, { "smiles": "CC1=CC=C(C=C1)NC(=O)CCl", "cid": 27967, "name": "Compound_27967", "mw": 183.64 }, { "smiles": "CNC(=O)OC1=CC=CC=C1CCCSC", "cid": 27968, "name": "Compound_27968", "mw": 239.34 }, { "smiles": "CN(C)O.Cl", "cid": 27969, "name": "Compound_27969", "mw": 97.55 }, { "smiles": "CN(C)O", "cid": 27970, "name": "Compound_27970", "mw": 61.08 }, { "smiles": "CC(=CC=CC(=O)C)C", "cid": 27971, "name": "Compound_27971", "mw": 124.18 }, { "smiles": "CC(C(C1=CC=CC=C1)O)NCCC(=O)C2=CC(=CC=C2)OC.Cl", "cid": 27972, "name": "Compound_27972", "mw": 349.86 }, { "smiles": "C1(C(O1)(Cl)Cl)(Cl)Cl", "cid": 27973, "name": "Compound_27973", "mw": 181.83 }, { "smiles": "CN(C)CCO[Si](C)(C)C", "cid": 27974, "name": "Compound_27974", "mw": 161.32 }, { "smiles": "CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)C", "cid": 27975, "name": "Compound_27975", "mw": 237.25 }, { "smiles": "C1C[NH2+]C(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O.[Br-]", "cid": 27976, "name": "Compound_27976", "mw": 368.23 }, { "smiles": "CC1=C(C=CC2=C1C=CC(=C2)Br)O", "cid": 27977, "name": "Compound_27977", "mw": 237.1 }, { "smiles": "CC(=CC(=O)N1CCCCCC1)C", "cid": 27978, "name": "Compound_27978", "mw": 181.28 }, { "smiles": "CC(C)COCNC(=O)C=C", "cid": 27979, "name": "Compound_27979", "mw": 157.21 }, { "smiles": "C1=CC(=CC(=C1)SC#N)C(=O)O", "cid": 27980, "name": "Compound_27980", "mw": 179.2 }, { "smiles": "C1=CC(=CC=C1C(=O)O)SC#N", "cid": 27981, "name": "Compound_27981", "mw": 179.2 }, { "smiles": "C(CCl)P(=O)(O)O", "cid": 27982, "name": "Compound_27982", "mw": 144.49 }, { "smiles": "C[N+](C)(C)CC(=O)N.[Cl-]", "cid": 27986, "name": "Compound_27986", "mw": 152.62 }, { "smiles": "C[N+](C)(C)CCC(=O)OC.[O-]Cl(=O)(=O)=O", "cid": 27988, "name": "Compound_27988", "mw": 245.66 }, { "smiles": "CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C3=CN=CC=C3)C", "cid": 27990, "name": "Compound_27990", "mw": 535.81 }, { "smiles": "C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N", "cid": 27991, "name": "Compound_27991", "mw": 1069.24 }, { "smiles": "CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)O)C1CCC2=O", "cid": 27993, "name": "Compound_27993", "mw": 348.42 }, { "smiles": "CN1C=C(N=C1Br)[N+](=O)[O-]", "cid": 27994, "name": "Compound_27994", "mw": 206.0 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)OC", "cid": 27995, "name": "Compound_27995", "mw": 253.3 }, { "smiles": "CC(=O)C(C)(C)C1=CC=C(C=C1)Cl", "cid": 27998, "name": "Compound_27998", "mw": 196.68 }, { "smiles": "CC1(C(=O)C2=C(O1)C(=CC=C2)OC(=O)NC)C", "cid": 27999, "name": "Compound_27999", "mw": 235.24 }, { "smiles": "CCOC(=O)C=C(C)[O-].CCOC(=O)C=C(C)[O-].[Ca+2]", "cid": 28000, "name": "Compound_28000", "mw": 298.35 }, { "smiles": "C1=CC=C2C(=C1)C=C(C(=C2C(=O)O)O)O", "cid": 28002, "name": "Compound_28002", "mw": 204.18 }, { "smiles": "CC(C)N(CCOC(=O)C(=C)C)C(C)C", "cid": 28003, "name": "Compound_28003", "mw": 213.32 }, { "smiles": "C[NH+](CC=C=C)CC1=CC=CC=C1.[Cl-]", "cid": 28004, "name": "Compound_28004", "mw": 209.72 }, { "smiles": "CN(CC=C=C)CC1=CC=CC=C1", "cid": 28005, "name": "Compound_28005", "mw": 173.26 }, { "smiles": "C[NH+](CC=C=C)CC1=CC=CC=C1Cl.[Cl-]", "cid": 28006, "name": "Compound_28006", "mw": 244.17 }, { "smiles": "CN(CC=C=C)CC1=CC=CC=C1Cl", "cid": 28007, "name": "Compound_28007", "mw": 207.7 }, { "smiles": "CC1(C2=CC=CC=C2C3=C(C=C(C=C3O1)O)O)C", "cid": 28008, "name": "Compound_28008", "mw": 242.27 }, { "smiles": "CC1(C2=C(CCCC2)C3=C(O1)C=C(C=C3)O)C", "cid": 28009, "name": "Compound_28009", "mw": 230.31 }, { "smiles": "CC1(C2=C(CCCC2)C3=C(C=C(C=C3O1)O)O)C", "cid": 28010, "name": "Compound_28010", "mw": 246.31 }, { "smiles": "CC1(C2=C(CCCC2)C3=CC(=C(C=C3O1)O)Cl)C", "cid": 28011, "name": "Compound_28011", "mw": 264.75 }, { "smiles": "CCCCCCC1=CC2=C(C=C1O)OC(C3=C2CCCC3)(C)C", "cid": 28012, "name": "Compound_28012", "mw": 314.47 }, { "smiles": "CC(=O)SCC[Si](OC)(OC)OC", "cid": 28013, "name": "Compound_28013", "mw": 224.35 }, { "smiles": "C1C(=CC(=O)O1)CC2=CC=CC=C2", "cid": 28014, "name": "Compound_28014", "mw": 174.2 }, { "smiles": "CCCCC=CCCCCCCCCOC(=O)C", "cid": 28016, "name": "Compound_28016", "mw": 254.41 }, { "smiles": "CC(C)CC1=CC=CC2=CC=CC=C21", "cid": 28017, "name": "Compound_28017", "mw": 184.28 }, { "smiles": "CC1=CC=CC=C1NCC#N", "cid": 28018, "name": "Compound_28018", "mw": 146.19 }, { "smiles": "CCCC(C)C(C)(C)C", "cid": 28021, "name": "Compound_28021", "mw": 128.26 }, { "smiles": "CCC(C)CC(C)(C)C", "cid": 28022, "name": "Compound_28022", "mw": 128.26 }, { "smiles": "CCCC(C)(C)C(C)C", "cid": 28023, "name": "Compound_28023", "mw": 128.26 }, { "smiles": "CCC(C)(C)CC(C)C", "cid": 28024, "name": "Compound_28024", "mw": 128.26 }, { "smiles": "CCC(C)C(C)(C)CC", "cid": 28025, "name": "Compound_28025", "mw": 128.26 }, { "smiles": "CCC(CC)C(C)(C)C", "cid": 28026, "name": "Compound_28026", "mw": 128.26 }, { "smiles": "CCC(C)(CC)C(C)C", "cid": 28027, "name": "Compound_28027", "mw": 128.26 }, { "smiles": "CC(C)C(C)(C)C(C)C", "cid": 28028, "name": "Compound_28028", "mw": 128.26 }, { "smiles": "CC(C)C(C)CC(C)(C)C", "cid": 28029, "name": "Compound_28029", "mw": 142.29 }, { "smiles": "CCC1(CCCC1)C", "cid": 28030, "name": "Compound_28030", "mw": 112.22 }, { "smiles": "C#CCOC(=O)N", "cid": 28031, "name": "Compound_28031", "mw": 99.09 }, { "smiles": "C1=C(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O", "cid": 28032, "name": "Compound_28032", "mw": 229.19 }, { "smiles": "CCOC(=O)NP(NC(=O)NOC)NC(=O)OCC", "cid": 28033, "name": "Compound_28033", "mw": 296.22 }, { "smiles": "CC1=CC2=CC=CC3=C2C4=C1C5=CC=CC=C5C=C4C=C3", "cid": 28035, "name": "Compound_28035", "mw": 266.34 }, { "smiles": "CC1=C2C=CC3=CC4=CC=CC=C4C5=C3C2=C(C=C1)C=C5", "cid": 28036, "name": "Compound_28036", "mw": 266.34 }, { "smiles": "CC1=CC2=C3C(=C1)C=CC4=C3C(=CC5=CC=CC=C45)C=C2", "cid": 28037, "name": "Compound_28037", "mw": 266.34 }, { "smiles": "CC1=CC2=CC3=CC=CC=C3C4=C2C5=C(C=CC=C15)C=C4", "cid": 28038, "name": "Compound_28038", "mw": 266.34 }, { "smiles": "CC1=C2C=CC3=CC4=CC=CC=C4C5=C3C2=C(C=C1)C(=C5)C", "cid": 28039, "name": "Compound_28039", "mw": 280.37 }, { "smiles": "CC1=CC2=C3C(=C1C)C=CC4=C3C(=CC5=CC=CC=C45)C=C2", "cid": 28040, "name": "Compound_28040", "mw": 280.37 }, { "smiles": "CC1=CC(=C2C=CC3=C4C2=C1C=CC4=CC5=CC=CC=C35)C", "cid": 28041, "name": "Compound_28041", "mw": 280.37 }, { "smiles": "CC1=CC2=C3C(=C1C)C=CC4=CC5=CC=CC=C5C(=C43)C=C2", "cid": 28042, "name": "Compound_28042", "mw": 280.37 }, { "smiles": "CC1=C2C=CC3=C4C2=C(C=C1)C(=CC4=CC5=CC=CC=C35)C", "cid": 28043, "name": "Compound_28043", "mw": 280.37 }, { "smiles": "CC1=C(C2=CC3=CC=CC=C3C4=C2C5=C(C=CC=C15)C=C4)C", "cid": 28044, "name": "Compound_28044", "mw": 280.37 }, { "smiles": "CC1=C2C=CC3=C4C2=C(C=C1)C=CC4=C(C5=CC=CC=C35)C", "cid": 28045, "name": "Compound_28045", "mw": 280.37 }, { "smiles": "CC1=C2C=CC3=C(C4=CC=CC=C4C5=C3C2=C(C=C1)C=C5)C", "cid": 28046, "name": "Compound_28046", "mw": 280.37 }, { "smiles": "CC1=CC(=C2C=CC3=C4C2=C1C=CC4=C(C5=CC=CC=C35)C)C", "cid": 28047, "name": "Compound_28047", "mw": 294.4 }, { "smiles": "COC1=C(C=C(C=C1)Cl)OC", "cid": 28048, "name": "Compound_28048", "mw": 172.61 }, { "smiles": "COC1=CC(=C(C(=C1OC)Cl)Cl)Cl", "cid": 28049, "name": "Compound_28049", "mw": 241.5 }, { "smiles": "COC1=C(C=CC(=C1)Cl)O", "cid": 28050, "name": "Compound_28050", "mw": 158.58 }, { "smiles": "COC1=C(C(=CC(=C1)Cl)Cl)O", "cid": 28051, "name": "Compound_28051", "mw": 193.03 }, { "smiles": "CN(C)CCOC(=O)NC1=C(C=C(C=C1Cl)OC)Cl", "cid": 28052, "name": "Compound_28052", "mw": 307.18 }, { "smiles": "CCN(CC)CCOC(=O)NC1=C(C=C(C=C1Cl)OC)Cl", "cid": 28053, "name": "Compound_28053", "mw": 335.23 }, { "smiles": "COC1=CC(=C(C(=C1)Cl)NC(=O)OCCN2CCCCC2)Cl", "cid": 28054, "name": "Compound_28054", "mw": 347.24 }, { "smiles": "CCOC1=CC(=C(C(=C1)Cl)NC(=O)OCCN(C)C)Cl", "cid": 28055, "name": "Compound_28055", "mw": 321.2 }, { "smiles": "CCN(CC)CCOC(=O)NC1=C(C=C(C=C1Cl)OCC)Cl", "cid": 28056, "name": "Compound_28056", "mw": 349.26 }, { "smiles": "CCOC1=CC(=C(C(=C1)Cl)NC(=O)OCCN2CCCCC2)Cl", "cid": 28057, "name": "Compound_28057", "mw": 361.27 }, { "smiles": "CCCOC1=CC(=C(C(=C1)Cl)NC(=O)OCCN(C)C)Cl", "cid": 28058, "name": "Compound_28058", "mw": 335.23 }, { "smiles": "CCCOC1=CC(=C(C(=C1)Cl)NC(=O)OCCN(CC)CC)Cl", "cid": 28059, "name": "Compound_28059", "mw": 363.29 }, { "smiles": "CCCOC1=CC(=C(C(=C1)Cl)NC(=O)OCCN2CCCCC2)Cl", "cid": 28060, "name": "Compound_28060", "mw": 375.3 }, { "smiles": "CC1=NC=C(N1CC(CCl)O)[N+](=O)[O-]", "cid": 28061, "name": "Compound_28061", "mw": 219.63 }, { "smiles": "CCOC1=CC=C(C=C1)C(=S)OCC[NH+]2CCOCC2.[Cl-]", "cid": 28062, "name": "Compound_28062", "mw": 331.87 }, { "smiles": "CCOC1=CC=C(C=C1)C(=S)OCCN2CCOCC2", "cid": 28063, "name": "Compound_28063", "mw": 295.4 }, { "smiles": "CCOC1=CC=C(C=C1)C(=S)OCC[NH+]2CCCCC2.[Cl-]", "cid": 28064, "name": "Compound_28064", "mw": 329.89 }, { "smiles": "CCOC1=CC=C(C=C1)C(=S)OCCN2CCCCC2", "cid": 28065, "name": "Compound_28065", "mw": 293.43 }, { "smiles": "CCOC1=CC=C(C=C1)C(=S)OCC[NH+](C)C.[Cl-]", "cid": 28066, "name": "Compound_28066", "mw": 289.83 }, { "smiles": "CCOC1=CC=C(C=C1)C(=S)OCCN(C)C", "cid": 28067, "name": "Compound_28067", "mw": 253.37 }, { "smiles": "C1CCCC(CCC1)CCCO", "cid": 28068, "name": "Compound_28068", "mw": 170.3 }, { "smiles": "CN1CCN(CC1)CCCC(=O)C2=CC(=C(C(=C2)OC)OC)OC.Cl.Cl", "cid": 28069, "name": "Compound_28069", "mw": 409.35 }, { "smiles": "CN1CCN(CC1)CCCC(=O)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 28070, "name": "Compound_28070", "mw": 336.43 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 28071, "name": "Compound_28071", "mw": 400.48 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCCC(C3=CC(=C(C(=C3)OC)OC)OC)O.Cl.Cl", "cid": 28072, "name": "Compound_28072", "mw": 503.47 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCCC(C3=CC(=C(C(=C3)OC)OC)OC)O", "cid": 28073, "name": "Compound_28073", "mw": 430.55 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CCC[NH+]2CCN(CC2)C3=CC=CC=[NH+]3.[Cl-].[Cl-]", "cid": 28074, "name": "Compound_28074", "mw": 472.41 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)CC(=O)C3=CC(=C(C(=C3)CO)CO)CO.Cl.Cl", "cid": 28076, "name": "Compound_28076", "mw": 513.51 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)CC(=O)C3=CC(=C(C(=C3)CO)CO)CO", "cid": 28077, "name": "Compound_28077", "mw": 440.58 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)C3=CC=CC=N3.Cl.Cl", "cid": 28078, "name": "Compound_28078", "mw": 444.36 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)C3=CC=CC=N3", "cid": 28079, "name": "Compound_28079", "mw": 371.44 }, { "smiles": "CC1=CC(=C(C=C1)C(C)C)OCC[NH+](CCCl)CC2=CC=CC=C2.[Cl-]", "cid": 28080, "name": "Compound_28080", "mw": 382.38 }, { "smiles": "CC1=CC(=C(C=C1)C(C)C)OCCN(CCCl)CC2=CC=CC=C2", "cid": 28081, "name": "Compound_28081", "mw": 345.91 }, { "smiles": "CC1=CC(=C(C=C1)C(C)C)OCC[NH+](CCCl)CC2=CC=C(C=C2)Br.[Cl-]", "cid": 28082, "name": "Compound_28082", "mw": 461.27 }, { "smiles": "CC1=CC(=C(C=C1)C(C)C)OCCN(CCCl)CC2=CC=C(C=C2)Br", "cid": 28083, "name": "Compound_28083", "mw": 424.81 }, { "smiles": "CC1=CC(=C(C=C1)C(C)C)OCC[NH+](CCI)CC2=CC=CC=C2.[I-]", "cid": 28084, "name": "Compound_28084", "mw": 565.28 }, { "smiles": "CC1=CC(=C(C=C1)C(C)C)OCCN(CCI)CC2=CC=CC=C2", "cid": 28085, "name": "Compound_28085", "mw": 437.37 }, { "smiles": "CCCC(=O)NCC#CC[NH+](CC)CC.[Cl-]", "cid": 28086, "name": "Compound_28086", "mw": 246.78 }, { "smiles": "CCCC(=O)NCC#CCN(CC)CC", "cid": 28087, "name": "Compound_28087", "mw": 210.32 }, { "smiles": "CCCC(=O)NCC#CC[NH+]1CCCCC1.C(=O)(C(=O)[O-])O", "cid": 28088, "name": "Compound_28088", "mw": 312.37 }, { "smiles": "CCCC(=O)NCC#CCN1CCCCC1", "cid": 28089, "name": "Compound_28089", "mw": 222.33 }, { "smiles": "CC(C1CCCCC1)(C2CC34CCC2(C5C36CCN(C4CC7C6C(O5)C(CC7)O)C)OC)O", "cid": 28090, "name": "Compound_28090", "mw": 459.67 }, { "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)OS(=O)(=O)O", "cid": 28091, "name": "Compound_28091", "mw": 319.34 }, { "smiles": "CC1=CC(=C(C=C1O)C(C)C)OCC[NH+](C)C.[Cl-]", "cid": 28092, "name": "Compound_28092", "mw": 273.8 }, { "smiles": "CC1=CC(=C(C=C1O)C(C)C)OCCN(C)C", "cid": 28093, "name": "Compound_28093", "mw": 237.34 }, { "smiles": "C1CN=C([NH2+]1)CC2=C(C=CC(=C2)F)N.[Cl-]", "cid": 28096, "name": "Compound_28096", "mw": 229.69 }, { "smiles": "C1CN=C(N1)CC2=C(C=CC(=C2)F)N", "cid": 28097, "name": "Compound_28097", "mw": 193.22 }, { "smiles": "C1CN=C([NH2+]1)CC2=C(C(=CC=C2)N)Cl.[Cl-]", "cid": 28098, "name": "Compound_28098", "mw": 246.14 }, { "smiles": "C1CN=C(N1)CC2=C(C(=CC=C2)N)Cl", "cid": 28099, "name": "Compound_28099", "mw": 209.68 }, { "smiles": "CCOC1C2=CC=CC=C2C(=O)O1", "cid": 28100, "name": "Compound_28100", "mw": 178.19 }, { "smiles": "CC[NH+](CCOC1=C(C=C(C(=C1)C)OC(=O)C)C(C)C)CCCl.[Cl-]", "cid": 28101, "name": "Compound_28101", "mw": 378.34 }, { "smiles": "CCN(CCOC1=C(C=C(C(=C1)C)OC(=O)C)C(C)C)CCCl", "cid": 28102, "name": "Compound_28102", "mw": 341.88 }, { "smiles": "C1=CN=CC=C1C(=O)NN=C(N)N=C(N)N", "cid": 28103, "name": "Compound_28103", "mw": 221.22 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCl", "cid": 28104, "name": "Compound_28104", "mw": 245.62 }, { "smiles": "C[N+]1(CC2=CC=CC=C2C1)C3=CC=CC=C3.[I-]", "cid": 28105, "name": "Compound_28105", "mw": 337.2 }, { "smiles": "C[C@@H]1CC=CC=C[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O", "cid": 28107, "name": "Compound_28107", "mw": 828.01 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CC=C)CC=C)C2=CC=CC=C2", "cid": 28108, "name": "Compound_28108", "mw": 312.37 }, { "smiles": "C[N+](C)(C)CC1=CC=C(C=C1)C[N+](C)(C)C.[Br-].[Br-]", "cid": 28109, "name": "Compound_28109", "mw": 382.18 }, { "smiles": "CN(C)C=C(C#N)C#N", "cid": 28111, "name": "Compound_28111", "mw": 121.14 }, { "smiles": "CC(C)C#CC(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O", "cid": 28113, "name": "Compound_28113", "mw": 315.41 }, { "smiles": "C1=CC(=C(N=C1)N)O", "cid": 28114, "name": "Compound_28114", "mw": 110.12 }, { "smiles": "C1=CNC(=O)C(=C1)O", "cid": 28115, "name": "Compound_28115", "mw": 111.1 }, { "smiles": "COC1=C(C=C(C=C1)C=CC(=O)NCC=C)OC", "cid": 28119, "name": "Compound_28119", "mw": 247.29 }, { "smiles": "COC1=CC2=C(C=C1)C(C(CS2)C3=CC=CC=C3)(C4=CC=C(C=C4)OCC[NH+]5CCCC5)O.[Cl-]", "cid": 28120, "name": "Compound_28120", "mw": 498.09 }, { "smiles": "COC1=CC2=C(C=C1)C(C(CS2)C3=CC=CC=C3)(C4=CC=C(C=C4)OCCN5CCCC5)O", "cid": 28121, "name": "Compound_28121", "mw": 461.63 }, { "smiles": "[BH4-].C[N+](C)(C)C", "cid": 28122, "name": "Compound_28122", "mw": 88.99 }, { "smiles": "CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2", "cid": 28124, "name": "Compound_28124", "mw": 454.56 }, { "smiles": "CN(CC1=CC=CC=C1O)C2CCC3=CC(=C(C(=C3C4=CC=C(C(=O)C=C24)OC)OC)OC)OC", "cid": 28126, "name": "Compound_28126", "mw": 477.56 }, { "smiles": "CCCCC(CCCCCCCCC(=O)O)O", "cid": 28128, "name": "Compound_28128", "mw": 244.37 }, { "smiles": "CC(C)[NH2+]CC(=O)C1=CC(=C(C=C1)O)O.[Cl-]", "cid": 28129, "name": "Compound_28129", "mw": 245.71 }, { "smiles": "C1CCN(C1)CC(=O)C2=CC(=C(C=C2)O)O", "cid": 28130, "name": "Compound_28130", "mw": 221.26 }, { "smiles": "C[NH+](C)CC(=O)C1=CC(=C(C=C1)O)O.[Cl-]", "cid": 28131, "name": "Compound_28131", "mw": 231.68 }, { "smiles": "CN(C)CC(=O)C1=CC(=C(C=C1)O)O", "cid": 28132, "name": "Compound_28132", "mw": 195.22 }, { "smiles": "C1=CC=C(C=C1)CCNN.Cl.Cl", "cid": 28134, "name": "Compound_28134", "mw": 209.12 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)NCCO", "cid": 28135, "name": "Compound_28135", "mw": 378.39 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)O)N4C)NC", "cid": 28136, "name": "Compound_28136", "mw": 348.36 }, { "smiles": "CCCCC(=O)N1C2C1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC", "cid": 28137, "name": "Compound_28137", "mw": 418.45 }, { "smiles": "CCCNC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", "cid": 28139, "name": "Compound_28139", "mw": 376.41 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O", "cid": 28140, "name": "Compound_28140", "mw": 365.21 }, { "smiles": "CC12CC[C@@H]3C4CCCCC4=CCC3[C@@H]1CCC2(C#C)O", "cid": 28141, "name": "Compound_28141", "mw": 284.44 }, { "smiles": "CC[C@@]1(CC[C@@H]2C1(CC[C@H]3C2CC=C4C3CCCC4)C)O", "cid": 28142, "name": "Compound_28142", "mw": 288.47 }, { "smiles": "CC1=C([N+](=O)C2=CC=CC=C2N1[O-])CO", "cid": 28143, "name": "Compound_28143", "mw": 206.2 }, { "smiles": "CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)OC(=O)CCC5=CC=CC=C5", "cid": 28144, "name": "Compound_28144", "mw": 434.62 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N=NC2C(=NN(C2=O)C3=CC=CC=C3)C", "cid": 28148, "name": "Compound_28148", "mw": 350.38 }, { "smiles": "COC1=CC=CC=C1OCC(COC(=O)NN)O", "cid": 28149, "name": "Compound_28149", "mw": 256.26 }, { "smiles": "CC1=CC=CC=C1OCC(COC(=O)NN)O", "cid": 28150, "name": "Compound_28150", "mw": 240.26 }, { "smiles": "CCCCCCOC(=O)C(=CC)C", "cid": 28151, "name": "Compound_28151", "mw": 184.28 }, { "smiles": "CN1CCN(CC1)C2(CC3=CC=CC=C3SC4=CC=CC=C42)O", "cid": 28156, "name": "Compound_28156", "mw": 326.47 }, { "smiles": "C1=CC=C2C(=C1)C(C(C3=CC=CC=C3S2)O)[NH3+].[Cl-]", "cid": 28157, "name": "Compound_28157", "mw": 279.79 }, { "smiles": "C1=CC=C2C(=C1)C(C(C3=CC=CC=C3S2)O)N", "cid": 28158, "name": "Compound_28158", "mw": 243.33 }, { "smiles": "CC1=CC(=CC(=C1N)C)[N+](=O)[O-]", "cid": 28159, "name": "Compound_28159", "mw": 166.18 }, { "smiles": "CNC1=NC2=CC=CC=C2S1", "cid": 28160, "name": "Compound_28160", "mw": 164.23 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC(=O)NNC(=O)C2=CC=CC=C2", "cid": 28161, "name": "Compound_28161", "mw": 283.29 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4C(=O)C5=CC=CC=C5Cl)N", "cid": 28162, "name": "Compound_28162", "mw": 472.89 }, { "smiles": "CN1CCN(CC1)C2C3=CC=CC=C3SC4=CC=CC=C4C2=O", "cid": 28164, "name": "Compound_28164", "mw": 324.45 }, { "smiles": "CCC(=O)C(C)CP(=O)(OCC)OCC", "cid": 28165, "name": "Compound_28165", "mw": 236.25 }, { "smiles": "CN1CC2CCC3C2C31", "cid": 28166, "name": "Compound_28166", "mw": 123.2 }, { "smiles": "C1(C(O1)(Cl)Cl)Cl", "cid": 28167, "name": "Compound_28167", "mw": 147.39 }, { "smiles": "C1=CC=C(C(=C1)CCC2=CC=CC=C2[N+](=O)[O-])[N+](=O)[O-]", "cid": 28168, "name": "Compound_28168", "mw": 272.26 }, { "smiles": "CCC=CCCCCCCCCOC(=O)C", "cid": 28169, "name": "Compound_28169", "mw": 226.36 }, { "smiles": "CCC(C)(C)C1=[NH+]C(=CC2=CC3=C(C=C21)OCO3)C.[Cl-]", "cid": 28170, "name": "Compound_28170", "mw": 293.79 }, { "smiles": "CCC(C)(C)C1=NC(=CC2=CC3=C(C=C21)OCO3)C", "cid": 28171, "name": "Compound_28171", "mw": 257.33 }, { "smiles": "CCCCC(C)(C)C1=[NH+]C=CC2=CC3=C(C=C21)OCO3.[Cl-]", "cid": 28172, "name": "Compound_28172", "mw": 307.82 }, { "smiles": "CCCCC(C)(C)C1=NC=CC2=CC3=C(C=C21)OCO3", "cid": 28173, "name": "Compound_28173", "mw": 271.36 }, { "smiles": "CC1=CC2=CC3=C(C=C2C(=[NH+]1)CC4(CCCCC4)C)OCO3.[Cl-]", "cid": 28174, "name": "Compound_28174", "mw": 333.86 }, { "smiles": "CC1=CC2=CC3=C(C=C2C(=N1)CC4(CCCCC4)C)OCO3", "cid": 28175, "name": "Compound_28175", "mw": 297.4 }, { "smiles": "C1=NNC(=N1)NC(C(Cl)(Cl)Cl)O", "cid": 28176, "name": "Compound_28176", "mw": 231.47 }, { "smiles": "CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)COC(=O)CCC)OP(=O)(O4)O", "cid": 28178, "name": "Compound_28178", "mw": 469.39 }, { "smiles": "C[N+](C)(C)CCCCCC[N+](C)(C)C.O.O.[Cl-].[Cl-]", "cid": 28180, "name": "Compound_28180", "mw": 309.32 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)C=NN2CCCCCC2", "cid": 28181, "name": "Compound_28181", "mw": 273.42 }, { "smiles": "C1CCCN(CC1)N=CC2=CC=CS2", "cid": 28182, "name": "Compound_28182", "mw": 208.33 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)C(=O)[O-])C(=O)[O-])N.[Na+].[Na+]", "cid": 28183, "name": "Compound_28183", "mw": 316.22 }, { "smiles": "CC1=CC2=CC3=C(C=C2C(=[NH+]1)CC4(CCCC4)C)OCO3.[Cl-]", "cid": 28184, "name": "Compound_28184", "mw": 319.83 }, { "smiles": "CC1=CC2=CC3=C(C=C2C(=N1)CC4(CCCC4)C)OCO3", "cid": 28185, "name": "Compound_28185", "mw": 283.37 }, { "smiles": "C[NH+](C)CCOC(=S)C1=CC=CC=C1.[Cl-]", "cid": 28186, "name": "Compound_28186", "mw": 245.78 }, { "smiles": "CN(C)CCOC(=S)C1=CC=CC=C1", "cid": 28187, "name": "Compound_28187", "mw": 209.31 }, { "smiles": "C(C(=O)C(Cl)(Cl)Cl)Cl", "cid": 28188, "name": "Compound_28188", "mw": 195.86 }, { "smiles": "C(C([N+](=O)[O-])([N+](=O)[O-])F)O", "cid": 28189, "name": "Compound_28189", "mw": 154.05 }, { "smiles": "CC(=O)OCC(=O)C1(CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CCC2C1)CCC4=O)C)C)OC(=O)C", "cid": 28190, "name": "Compound_28190", "mw": 432.56 }, { "smiles": "CC12CCC3C(C1CCC2(F)F)CCC4=CC(=O)CCC34", "cid": 28191, "name": "Compound_28191", "mw": 294.38 }, { "smiles": "C1=CC(=C(C=C1N)[S-])C(=O)[O-].[Na+].[Au+]", "cid": 28192, "name": "Compound_28192", "mw": 387.15 }, { "smiles": "C1=CC(=C(C=C1N)S)C(=O)O", "cid": 28193, "name": "Compound_28193", "mw": 169.21 }, { "smiles": "CC1=C(C=CC(=C1)N=NC2=CC=C(C=C2)N(C)C)Cl", "cid": 28194, "name": "Compound_28194", "mw": 273.77 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC(=C(C=C2)Cl)Cl", "cid": 28195, "name": "Compound_28195", "mw": 294.18 }, { "smiles": "CCC1=C(C=C(C=C1)N=NC2=CC=C(C=C2)N(C)C)C", "cid": 28196, "name": "Compound_28196", "mw": 267.38 }, { "smiles": "CCC1=C(C=CC(=C1)N=NC2=CC=C(C=C2)N(C)C)C", "cid": 28197, "name": "Compound_28197", "mw": 267.38 }, { "smiles": "CCC1=C(C=C(C=C1)N=NC2=CC=C(C=C2)N(C)C)CC", "cid": 28198, "name": "Compound_28198", "mw": 281.4 }, { "smiles": "CCC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N(C)C", "cid": 28199, "name": "Compound_28199", "mw": 253.35 }, { "smiles": "CC(C)C1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2", "cid": 28200, "name": "Compound_28200", "mw": 260.29 }, { "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)CCCC", "cid": 28201, "name": "Compound_28201", "mw": 240.3 }, { "smiles": "CC1=CC=CC=C1N=NC2=CC=C(C=C2)NC", "cid": 28203, "name": "Compound_28203", "mw": 225.3 }, { "smiles": "C[C@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C", "cid": 28204, "name": "Compound_28204", "mw": 316.49 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC(=C3)[N+](=O)[O-]", "cid": 28206, "name": "Compound_28206", "mw": 223.23 }, { "smiles": "CCOC1=C(C=C(C=C1)NC(=O)C)N", "cid": 28207, "name": "Compound_28207", "mw": 194.23 }, { "smiles": "COC1=C(C=C(C=C1)C2=CC=C(C=C2)CC(=O)O)Cl", "cid": 28208, "name": "Compound_28208", "mw": 276.72 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CC[NH3+].[Cl-]", "cid": 28209, "name": "Compound_28209", "mw": 233.74 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CCN", "cid": 28210, "name": "Compound_28210", "mw": 197.28 }, { "smiles": "CN(C)CCCNC1=C2C=CC(=CC2=NC=C1)I", "cid": 28212, "name": "Compound_28212", "mw": 355.22 }, { "smiles": "CCS(=O)(=O)CCSP(=O)(OC)OC", "cid": 28213, "name": "Compound_28213", "mw": 262.29 }, { "smiles": "CCCC1=NN=C(C2=CC=CC=C21)NO", "cid": 28214, "name": "Compound_28214", "mw": 203.25 }, { "smiles": "CCCCN(CCCC)CCO[Si](C)(C)C", "cid": 28215, "name": "Compound_28215", "mw": 245.48 }, { "smiles": "C1=COC(=C1)[Hg].O", "cid": 28216, "name": "Compound_28216", "mw": 285.67 }, { "smiles": "C1=COC(=C1)[Hg]", "cid": 28217, "name": "Compound_28217", "mw": 267.66 }, { "smiles": "CCCCC(C)C1=CC(=C(C=C1O)O)C(C)CCCC", "cid": 28218, "name": "Compound_28218", "mw": 278.44 }, { "smiles": "CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC(=O)C)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O", "cid": 28219, "name": "Compound_28219", "mw": 448.34 }, { "smiles": "CCCCC(CC1=CC(=C(C(=C1)I)O)I)C(=O)O", "cid": 28220, "name": "Compound_28220", "mw": 474.08 }, { "smiles": "CCN(CC)CCOC(=O)C1(CCCCC1)CCC(C)C", "cid": 28221, "name": "Compound_28221", "mw": 297.48 }, { "smiles": "CCOP(=O)(CCl)CI", "cid": 28222, "name": "Compound_28222", "mw": 282.44 }, { "smiles": "CCOP(=O)(CI)CI", "cid": 28223, "name": "Compound_28223", "mw": 373.9 }, { "smiles": "CCCCOP(=O)(CI)CI", "cid": 28224, "name": "Compound_28224", "mw": 401.95 }, { "smiles": "CC1CC2=CC=CC=C2C1C", "cid": 28225, "name": "Compound_28225", "mw": 146.23 }, { "smiles": "CC1=C2C(=CC(=CC2=CC=C1)C)C", "cid": 28226, "name": "Compound_28226", "mw": 170.25 }, { "smiles": "CC1C2=CC=CC=C2C3=CC=CC(=C13)C", "cid": 28227, "name": "Compound_28227", "mw": 194.28 }, { "smiles": "CCCN(CCC)CC(=O)NC1=C(C=C(C=C1C)Br)C", "cid": 28228, "name": "Compound_28228", "mw": 341.29 }, { "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O", "cid": 28230, "name": "Compound_28230", "mw": 536.66 }, { "smiles": "CC1CCC2=C1C=C(C=C2)C", "cid": 28231, "name": "Compound_28231", "mw": 146.23 }, { "smiles": "CCCN(CCC)CC(=O)NC1=C(C=C(C=C1C)OC2=CC=CC=C2)C", "cid": 28232, "name": "Compound_28232", "mw": 354.49 }, { "smiles": "CCCN(CCC)CC(=O)NC1=C(C=C(C=C1C)OCC2=CC=CC=C2)C", "cid": 28233, "name": "Compound_28233", "mw": 368.52 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1C)Br)C", "cid": 28234, "name": "Compound_28234", "mw": 313.24 }, { "smiles": "CCCCN(CCCC)CC(=O)NC1=C(C=C(C=C1C)Br)C", "cid": 28235, "name": "Compound_28235", "mw": 369.35 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C2CC2N", "cid": 28236, "name": "Compound_28236", "mw": 223.27 }, { "smiles": "CC(=C)[C@H]1CC[C@@]2(CCCC(=C)[C@H]2C1)C", "cid": 28237, "name": "Compound_28237", "mw": 204.36 }, { "smiles": "CC[NH+](CC)CCOC1=NC2=CC=CC=C2C(=C1)C(=O)NC3=C(C=CC=C3C)C.[Cl-]", "cid": 28238, "name": "Compound_28238", "mw": 427.98 }, { "smiles": "CCN(CC)CCOC1=NC2=CC=CC=C2C(=C1)C(=O)NC3=C(C=CC=C3C)C", "cid": 28239, "name": "Compound_28239", "mw": 391.52 }, { "smiles": "COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)[NH2+]CCC[NH2+]CCCl.[Cl-].[Cl-]", "cid": 28240, "name": "Compound_28240", "mw": 451.23 }, { "smiles": "COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCNCCCl", "cid": 28241, "name": "Compound_28241", "mw": 378.3 }, { "smiles": "CC[NH+](CC)CC[NH2+]C1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-].[Cl-].[Cl-]", "cid": 28244, "name": "Compound_28244", "mw": 411.33 }, { "smiles": "CCN(CC)CCNC1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-]", "cid": 28245, "name": "Compound_28245", "mw": 338.41 }, { "smiles": "CC[NH+](CC)CCC[NH2+]C1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-].[Cl-].[Cl-]", "cid": 28246, "name": "Compound_28246", "mw": 425.36 }, { "smiles": "CCN(CC)CCCNC1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-]", "cid": 28247, "name": "Compound_28247", "mw": 352.44 }, { "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC3=CC=CO3", "cid": 28248, "name": "Compound_28248", "mw": 342.44 }, { "smiles": "[BH4-].CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC", "cid": 28249, "name": "Compound_28249", "mw": 383.56 }, { "smiles": "[BH4-].CC[N+](CC)(CC)CC", "cid": 28251, "name": "Compound_28251", "mw": 145.1 }, { "smiles": "CC(C)(C)C1=CC=CC2=CC=CC=C21", "cid": 28252, "name": "Compound_28252", "mw": 184.28 }, { "smiles": "CC(CCCC(C)(C)O)NC.Cl", "cid": 28254, "name": "Compound_28254", "mw": 195.73 }, { "smiles": "CC(CCCC(C)(C)O)NC", "cid": 28255, "name": "Compound_28255", "mw": 159.27 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCCO)O", "cid": 28256, "name": "Compound_28256", "mw": 196.2 }, { "smiles": "CC(C)CC(C)OC(=O)C1=CC=CC=C1O", "cid": 28257, "name": "Compound_28257", "mw": 222.28 }, { "smiles": "C(O)OOCO", "cid": 28258, "name": "Compound_28258", "mw": 94.07 }, { "smiles": "CC[N+](CC)(CC)CCOC(=O)CC[N+](CC)(CC)CCC(=O)OCC[N+](CC)(CC)CC.[I-].[I-].[I-]", "cid": 28259, "name": "Compound_28259", "mw": 855.46 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)CC[N+](C)(CC)CCC(=O)OCC[N+](C)(CC)CC.[I-].[I-].[I-]", "cid": 28261, "name": "Compound_28261", "mw": 813.38 }, { "smiles": "CC[C@]1(CC[C@@H](O1)[C@]2(CC[C@@]3(O2)C[C@@H]([C@H]([C@H](O3)[C@H](C)[C@@H]([C@@H](C)C(=O)O)OC)C)O)C)[C@@H]4[C@@H](C[C@H](O4)[C@@H]5[C@H](C[C@H]([C@@](O5)(CO)O)C)C)C", "cid": 28263, "name": "Compound_28263", "mw": 670.88 }, { "smiles": "CC(C)CNCCO", "cid": 28264, "name": "Compound_28264", "mw": 117.19 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCCCC2[NH+]3CCCCC3.[Cl-]", "cid": 28267, "name": "Compound_28267", "mw": 387.35 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCCCC2N3CCCCC3", "cid": 28268, "name": "Compound_28268", "mw": 350.89 }, { "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)OC2CCCCC2[NH+]3CCCCC3)C.[Cl-]", "cid": 28269, "name": "Compound_28269", "mw": 380.96 }, { "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)OC2CCCCC2N3CCCCC3)C", "cid": 28270, "name": "Compound_28270", "mw": 344.5 }, { "smiles": "C1CC[NH+](CC1)C2CCCCC2OC(=O)NC3=CC=CC=C3Cl.[Cl-]", "cid": 28271, "name": "Compound_28271", "mw": 373.32 }, { "smiles": "C1CCN(CC1)C2CCCCC2OC(=O)NC3=CC=CC=C3Cl", "cid": 28272, "name": "Compound_28272", "mw": 336.86 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCCCC2[NH+]3CCCC3.[Cl-]", "cid": 28273, "name": "Compound_28273", "mw": 373.32 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCCCC2N3CCCC3", "cid": 28274, "name": "Compound_28274", "mw": 336.86 }, { "smiles": "CC[NH+](CC)C1CCCCC1OC(=O)NC2=CC=CC=C2C.[Cl-]", "cid": 28275, "name": "Compound_28275", "mw": 340.89 }, { "smiles": "CCN(CC)C1CCCCC1OC(=O)NC2=CC=CC=C2C", "cid": 28276, "name": "Compound_28276", "mw": 304.43 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCCCC2[NH+]3CCCCC3.[Cl-]", "cid": 28277, "name": "Compound_28277", "mw": 366.93 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCCCC2N3CCCCC3", "cid": 28278, "name": "Compound_28278", "mw": 330.47 }, { "smiles": "CN(CCO[N+](=O)[O-])[N+](=O)[O-]", "cid": 28279, "name": "Compound_28279", "mw": 165.1 }, { "smiles": "CC(C)(CO)[C@H](C(=O)NCCCC(=O)[O-])O.CC(C)(CO)[C@H](C(=O)NCCCC(=O)[O-])O.[Ca+2]", "cid": 28280, "name": "Compound_28280", "mw": 504.59 }, { "smiles": "CC(C)(CO)[C@H](C(=O)NCCCC(=O)O)O", "cid": 28281, "name": "Compound_28281", "mw": 233.26 }, { "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Cr+3]", "cid": 28282, "name": "Compound_28282", "mw": 341.22 }, { "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Fe+3]", "cid": 28283, "name": "Compound_28283", "mw": 345.07 }, { "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Al+3]", "cid": 28284, "name": "Compound_28284", "mw": 316.2 }, { "smiles": "CCC(C)CC1=[NH+]C(=CC2=CC3=C(C=C21)OCO3)C.[Cl-]", "cid": 28285, "name": "Compound_28285", "mw": 293.79 }, { "smiles": "CCC(C)CC1=NC(=CC2=CC3=C(C=C21)OCO3)C", "cid": 28286, "name": "Compound_28286", "mw": 257.33 }, { "smiles": "CCCCC(C)(C)C1=[NH+]C(=CC2=CC3=C(C=C21)OCO3)C.[Cl-]", "cid": 28287, "name": "Compound_28287", "mw": 321.85 }, { "smiles": "CCCCC(C)(C)C1=NC(=CC2=CC3=C(C=C21)OCO3)C", "cid": 28288, "name": "Compound_28288", "mw": 285.39 }, { "smiles": "CC1=CC2=CC3=C(C=C2C(=[NH+]1)CC(C)(C)C)OCO3.[Cl-]", "cid": 28289, "name": "Compound_28289", "mw": 293.79 }, { "smiles": "CC1=CC2=CC3=C(C=C2C(=N1)CC(C)(C)C)OCO3", "cid": 28290, "name": "Compound_28290", "mw": 257.33 }, { "smiles": "CC1(C(C1(C(CBr)O)O)(C(CBr)O)O)C", "cid": 28291, "name": "Compound_28291", "mw": 348.03 }, { "smiles": "CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2", "cid": 28292, "name": "Compound_28292", "mw": 310.38 }, { "smiles": "CC[NH+](CC)C1CCCCC1OC(=O)NC2=CC=CC=C2Cl.[Cl-]", "cid": 28293, "name": "Compound_28293", "mw": 361.31 }, { "smiles": "CCN(CC)C1CCCCC1OC(=O)NC2=CC=CC=C2Cl", "cid": 28294, "name": "Compound_28294", "mw": 324.85 }, { "smiles": "CC(C)(C)C1C2=CC=CC=C2C3=CC=CC=C13", "cid": 28295, "name": "Compound_28295", "mw": 222.33 }, { "smiles": "CC(=O)OC(=O)CCC1=CC=CC=C1O", "cid": 28296, "name": "Compound_28296", "mw": 208.21 }, { "smiles": "CCN(CC)CCSC1=NCCN1.Cl.Cl", "cid": 28297, "name": "Compound_28297", "mw": 274.26 }, { "smiles": "CCN(CC)CCSC1=NCCN1", "cid": 28298, "name": "Compound_28298", "mw": 201.34 }, { "smiles": "CCC1(N2CC3(CN1CC(C2)(C3O)C4=CC=CC=C4)C5=CC=CC=C5)CC", "cid": 28300, "name": "Compound_28300", "mw": 362.52 }, { "smiles": "COC1=CC=C(C=C1)OCC(CO)O", "cid": 28301, "name": "Compound_28301", "mw": 198.22 }, { "smiles": "C1=CC(=C(N=C1)C#N)C#N", "cid": 28302, "name": "Compound_28302", "mw": 129.12 }, { "smiles": "CC1N2CC3(CN1CC(C2)(C3O)C4=CC=CC=C4)C5=CC=CC=C5", "cid": 28303, "name": "Compound_28303", "mw": 320.44 }, { "smiles": "C1C2(CN3CC(C2O)(CN1C3C4=CC=CO4)C5=CC=CC=C5)C6=CC=CC=C6", "cid": 28304, "name": "Compound_28304", "mw": 372.47 }, { "smiles": "CC1(N2CC3(CN1CC(C2)(C3O)C4=CC=CC=C4)C5=CC=CC=C5)C", "cid": 28305, "name": "Compound_28305", "mw": 334.46 }, { "smiles": "CCCC1(N2CC3(CN1CC(C2)(C3O)C4=CC=CC=C4)C5=CC=CC=C5)C", "cid": 28306, "name": "Compound_28306", "mw": 362.52 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CC(=O)C3=CC=C(C=C3)F", "cid": 28307, "name": "Compound_28307", "mw": 328.39 }, { "smiles": "C1=CC=C2C=C3C=C(C=CC3=CC2=C1)Cl", "cid": 28308, "name": "Compound_28308", "mw": 212.68 }, { "smiles": "C[NH+]1C=NC2=C1C(=O)N(C(=O)N2C)C.[I-]", "cid": 28309, "name": "Compound_28309", "mw": 322.11 }, { "smiles": "CCOC(=O)CC1=CC=C(C=C1)O", "cid": 28310, "name": "Compound_28310", "mw": 180.2 }, { "smiles": "C(N)SC#N", "cid": 28311, "name": "Compound_28311", "mw": 88.14 }, { "smiles": "CCCCCCC1=C(C(=CC(=C1O)Cl)Cl)O", "cid": 28312, "name": "Compound_28312", "mw": 263.16 }, { "smiles": "CC(C)COC(=O)C1=CC=CC=C1OC(=O)C=CC2=CC=CC=C2", "cid": 28313, "name": "Compound_28313", "mw": 324.38 }, { "smiles": "C1=CC(=CN=C1)[S-].C1=CC(=CN=C1)[S-].[Zn+2]", "cid": 28314, "name": "Compound_28314", "mw": 285.71 }, { "smiles": "CNCCCN1C2=CC=CC=C2SC3=CC=CC=C31", "cid": 28315, "name": "Compound_28315", "mw": 270.4 }, { "smiles": "CCSCC(=O)O[C@H]1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C", "cid": 28316, "name": "Compound_28316", "mw": 390.59 }, { "smiles": "CCCCCCCCCCCCN.C1=CC=C2C(=C1)C(=O)NS2(=O)=O", "cid": 28317, "name": "Compound_28317", "mw": 368.54 }, { "smiles": "CCCCCCCCOCC(=O)O", "cid": 28319, "name": "Compound_28319", "mw": 188.27 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC=N2.C[N+](C)(C)CC(=O)[O-]", "cid": 28320, "name": "Compound_28320", "mw": 297.32 }, { "smiles": "CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O", "cid": 28321, "name": "Compound_28321", "mw": 234.16 }, { "smiles": "CCCCCCC1=C(C=CC=C1O)C", "cid": 28322, "name": "Compound_28322", "mw": 192.3 }, { "smiles": "C(C(=S)[S-])OCC(=S)[S-].[Na+].[Na+]", "cid": 28323, "name": "Compound_28323", "mw": 242.32 }, { "smiles": "C(C(=S)S)OCC(=S)S", "cid": 28324, "name": "Compound_28324", "mw": 198.36 }, { "smiles": "CC(=O)NCC(=O)N", "cid": 28326, "name": "Compound_28326", "mw": 116.12 }, { "smiles": "C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O)O.[Ca+2]", "cid": 28327, "name": "Compound_28327", "mw": 490.42 }, { "smiles": "CCN(CC)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C.Cl", "cid": 28328, "name": "Compound_28328", "mw": 315.81 }, { "smiles": "CCN(CC)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C", "cid": 28329, "name": "Compound_28329", "mw": 279.34 }, { "smiles": "C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CO)O.O", "cid": 28330, "name": "Compound_28330", "mw": 372.12 }, { "smiles": "CC1(C2CC=C(C1C2)COCCO)C", "cid": 28331, "name": "Compound_28331", "mw": 196.29 }, { "smiles": "CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O", "cid": 28332, "name": "Compound_28332", "mw": 547.72 }, { "smiles": "CC1(COC(OC1)C2=CC=C(C=C2)Cl)N", "cid": 28333, "name": "Compound_28333", "mw": 227.69 }, { "smiles": "C1=CC=C(C=C1)[Si](OCCN)(OCCN)OCCN", "cid": 28334, "name": "Compound_28334", "mw": 285.42 }, { "smiles": "CCCCCCCCCCCC(=O)N(C)CC(=O)[O-].CCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCC", "cid": 28336, "name": "Compound_28336", "mw": 849.51 }, { "smiles": "C1CCC(CC1)N2C(=O)C(C(=O)NC2=O)CCCCO", "cid": 28338, "name": "Compound_28338", "mw": 282.34 }, { "smiles": "CC(=O)CCC1C(=O)NC(=O)N(C1=O)C2CCCCC2", "cid": 28339, "name": "Compound_28339", "mw": 280.32 }, { "smiles": "CC(CCC1C(=O)NC(=O)N(C1=O)C2CCCCC2)O", "cid": 28340, "name": "Compound_28340", "mw": 282.34 }, { "smiles": "C[Si]1(O[SiH](O[Si](O[Si](O1)(C)C)(C)C)C2=CC=CC=C2)C", "cid": 28342, "name": "Compound_28342", "mw": 344.66 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCCCCCCCC(=O)C3=CC=C(C=C3)F", "cid": 28345, "name": "Compound_28345", "mw": 426.58 }, { "smiles": "COC1=CC=CC=C1N2CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", "cid": 28346, "name": "Compound_28346", "mw": 392.9 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCCCCCC(=O)C3=CC=C(C=C3)F", "cid": 28347, "name": "Compound_28347", "mw": 398.52 }, { "smiles": "CC(=O)OCC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O)O", "cid": 28349, "name": "Compound_28349", "mw": 448.56 }, { "smiles": "C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OCC4C(C(C(C(O4)O)O)O)O", "cid": 28351, "name": "Compound_28351", "mw": 402.36 }, { "smiles": "C1=CC=C(C=C1)C(=CC2=CC(=C(C(=C2)I)O)I)C(=O)O", "cid": 28353, "name": "Compound_28353", "mw": 492.05 }, { "smiles": "CN1C(=C(C(=O)C(=C1C(=O)ON(CCO)CCO)I)I)C(=O)ON(CCO)CCO", "cid": 28354, "name": "Compound_28354", "mw": 655.18 }, { "smiles": "CC1=CN=C[N+]1(C)CCNC(=O)C.CS(=O)(=O)[O-]", "cid": 28355, "name": "Compound_28355", "mw": 277.35 }, { "smiles": "CCOCCC(=O)OC1CC(CCC1C(C)C)C", "cid": 28357, "name": "Compound_28357", "mw": 256.39 }, { "smiles": "CC1CCC(C(C1)OC(=O)C(C)O)C(C)C", "cid": 28358, "name": "Compound_28358", "mw": 228.33 }, { "smiles": "CNCC(C(C(C(CO)O)O)O)O.C1=CC(=CN=C1)C(=O)O", "cid": 28359, "name": "Compound_28359", "mw": 318.33 }, { "smiles": "C1CN(CCN1CCCC2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCCO.Cl.Cl", "cid": 28360, "name": "Compound_28360", "mw": 489.94 }, { "smiles": "C1CN(CCN1CCCC2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCCO", "cid": 28361, "name": "Compound_28361", "mw": 417.02 }, { "smiles": "CN1CCC=C(C1)C(=O)OC.C1=CC(=CC=C1C(=O)O)[Sb](=O)(O)O", "cid": 28362, "name": "Compound_28362", "mw": 448.09 }, { "smiles": "CC1(COC(OC1)C2=CC(=C(C=C2)Cl)Cl)N", "cid": 28364, "name": "Compound_28364", "mw": 262.14 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3C4=CC=CC=C4C5=CC=CC=C35", "cid": 28365, "name": "Compound_28365", "mw": 318.42 }, { "smiles": "[H+].C(C(=O)[O-])N.[O-]S(=O)(=O)[O-].[Fe+2]", "cid": 28366, "name": "Compound_28366", "mw": 226.97 }, { "smiles": "CC[N+](CC)(CCN1CCN(CC1)CC[N+](CC)(CC)CC2=CC=CC=C2)CC3=CC=CC=C3.[Br-].[Br-]", "cid": 28367, "name": "Compound_28367", "mw": 626.57 }, { "smiles": "CCC=CC=CC(=O)O", "cid": 28369, "name": "Compound_28369", "mw": 126.15 }, { "smiles": "C[N+](C)(C)CCO.C[N+](C)(C)CC(=O)[O-].C(CC(CC(=O)[O-])(C(=O)O)O)C(=O)O", "cid": 28370, "name": "Compound_28370", "mw": 426.46 }, { "smiles": "C(CC(CC(=O)O)(C(=O)O)O)C(=O)O", "cid": 28371, "name": "Compound_28371", "mw": 206.15 }, { "smiles": "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O.C1=CC(=CN=C1)C(=O)[O-]", "cid": 28372, "name": "Compound_28372", "mw": 467.44 }, { "smiles": "CC1[C@@H](C(C([C@H](O1)O)O)O)OCC2[C@@H](C(C([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3)CCC5C4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C)O)O)O", "cid": 28373, "name": "Compound_28373", "mw": 682.8 }, { "smiles": "CCCN(CCC)CC(=O)NC1=C(C=C(C=C1C)OCCC2=CC=CC=C2)C", "cid": 28374, "name": "Compound_28374", "mw": 382.55 }, { "smiles": "CCCCNCC(=O)NC1=C(C=C(C=C1C)Br)C", "cid": 28375, "name": "Compound_28375", "mw": 313.24 }, { "smiles": "CC1=CC(=CC2=C1C3(CCC2C4=CC=CC=C43)OCC[NH+](C)C)Cl.[Cl-]", "cid": 28376, "name": "Compound_28376", "mw": 378.34 }, { "smiles": "CC1=CC(=CC2=C1C3(CCC2C4=CC=CC=C43)OCCN(C)C)Cl", "cid": 28377, "name": "Compound_28377", "mw": 341.88 }, { "smiles": "C[NH+](C)CCOC12CCC(C3C1CCCC3)C4=CC=CC=C24.[Cl-]", "cid": 28378, "name": "Compound_28378", "mw": 335.92 }, { "smiles": "CN(C)CCOC12CCC(C3C1CCCC3)C4=CC=CC=C24", "cid": 28379, "name": "Compound_28379", "mw": 299.46 }, { "smiles": "C[NH+](C)CCOC12CCC(C3=C1C=C(C=C3)OC)C4=CC=CC=C24.[Cl-]", "cid": 28380, "name": "Compound_28380", "mw": 359.9 }, { "smiles": "CN(C)CCOC12CCC(C3=C1C=C(C=C3)OC)C4=CC=CC=C24", "cid": 28381, "name": "Compound_28381", "mw": 323.44 }, { "smiles": "CC1(C2=CC=CC=C2C(C3=CC=CC=C31)(C)OCC[NH+](C)C)C.C(CC(=O)[O-])C(=O)O", "cid": 28382, "name": "Compound_28382", "mw": 427.54 }, { "smiles": "CC1(C2=CC=CC=C2C(C3=CC=CC=C31)(C)OCCN(C)C)C", "cid": 28383, "name": "Compound_28383", "mw": 309.45 }, { "smiles": "C[NH+](C)CCOC12CCCC(C3=CC=CC=C31)C4=CC=CC=C24.[Cl-]", "cid": 28384, "name": "Compound_28384", "mw": 343.9 }, { "smiles": "CN(C)CCOC12CCCC(C3=CC=CC=C31)C4=CC=CC=C24", "cid": 28385, "name": "Compound_28385", "mw": 307.44 }, { "smiles": "CC1(C2=CC=CC=C2C(=O)C3=CC=CC=C31)OCCN(C)C", "cid": 28386, "name": "Compound_28386", "mw": 295.38 }, { "smiles": "C1=CC(=CC(=C1)C(F)(F)F)C(=O)NC2=C(C=CC(=C2)Cl)CC(=O)O", "cid": 28388, "name": "Compound_28388", "mw": 357.72 }, { "smiles": "C1C(C(=O)N1)C2=CC=CC=C2", "cid": 28389, "name": "Compound_28389", "mw": 147.18 }, { "smiles": "CC(C)C1(CNC1=O)C2=CC=CC=C2", "cid": 28390, "name": "Compound_28390", "mw": 189.26 }, { "smiles": "C1C(C(=O)N1)(CC2=CC=CC=C2)C3=CC=CC=C3", "cid": 28391, "name": "Compound_28391", "mw": 237.3 }, { "smiles": "C1=CC=C(C=C1)NN.Cl[Zn]Cl", "cid": 28392, "name": "Compound_28392", "mw": 244.44 }, { "smiles": "CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)Cl)O)[N+](=O)[O-]", "cid": 28393, "name": "Compound_28393", "mw": 285.77 }, { "smiles": "CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)Br)O)[N+](=O)[O-]", "cid": 28394, "name": "Compound_28394", "mw": 330.22 }, { "smiles": "CC(C)(C)C1=CC(=C(C(=C1)Br)O)[N+](=O)[O-]", "cid": 28395, "name": "Compound_28395", "mw": 274.11 }, { "smiles": "CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)Cl", "cid": 28396, "name": "Compound_28396", "mw": 240.77 }, { "smiles": "CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O", "cid": 28397, "name": "Compound_28397", "mw": 311.47 }, { "smiles": "C1=CC2=C(C=C1Cl)N=CO2", "cid": 28398, "name": "Compound_28398", "mw": 153.57 }, { "smiles": "COC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)N)OC", "cid": 28399, "name": "Compound_28399", "mw": 257.29 }, { "smiles": "CC(C)(CCCC(=O)OC)C(=O)OC", "cid": 28400, "name": "Compound_28400", "mw": 202.25 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C(=C2Cl)Cl", "cid": 28401, "name": "Compound_28401", "mw": 247.12 }, { "smiles": "COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)COC4C(C(C(C(O4)CO)O)O)O", "cid": 28404, "name": "Compound_28404", "mw": 408.36 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)C(CN=C(N)N)O", "cid": 28406, "name": "Compound_28406", "mw": 223.23 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)CC[NH2+]C(=[NH2+])N.[O-]S(=O)(=O)[O-]", "cid": 28407, "name": "Compound_28407", "mw": 305.31 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)CCN=C(N)N", "cid": 28408, "name": "Compound_28408", "mw": 207.23 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)CN=C(N)N", "cid": 28410, "name": "Compound_28410", "mw": 193.21 }, { "smiles": "C1OC2=C(O1)C=C(C(=C2)CCN=C(N)N)Br", "cid": 28412, "name": "Compound_28412", "mw": 286.13 }, { "smiles": "CCOC1=C(C=C(C=C1)C=C(C#N)C#N)OC", "cid": 28413, "name": "Compound_28413", "mw": 228.25 }, { "smiles": "CCCC1=CC2=C(C=C1N(CC)CC)NC=C(C2=O)C(=O)OC", "cid": 28414, "name": "Compound_28414", "mw": 316.4 }, { "smiles": "C1C[NH+](CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", "cid": 28416, "name": "Compound_28416", "mw": 480.33 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5", "cid": 28417, "name": "Compound_28417", "mw": 337.46 }, { "smiles": "C1C(=N)N(C(=O)N1CC#N)C2=CC=C(C=C2)Cl", "cid": 28418, "name": "Compound_28418", "mw": 248.67 }, { "smiles": "CC1=CC2=C(C=C1)OC(=N2)C=CC3=NC4=C(O3)C=CC(=C4)C", "cid": 28419, "name": "Compound_28419", "mw": 290.32 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2", "cid": 28420, "name": "Compound_28420", "mw": 271.27 }, { "smiles": "CC(C)OC(=O)OC1=CC=C(C=C1)NC(=O)C", "cid": 28421, "name": "Compound_28421", "mw": 237.25 }, { "smiles": "C1=CC(=CC(=C1)C=C(C#N)C#N)C=C(C#N)C#N", "cid": 28422, "name": "Compound_28422", "mw": 230.23 }, { "smiles": "CCOC(=O)OC1=CC=C(C=C1)NC(=O)C", "cid": 28423, "name": "Compound_28423", "mw": 223.23 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2CC(=O)C3=CC=CC=C31", "cid": 28424, "name": "Compound_28424", "mw": 294.4 }, { "smiles": "CNCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24", "cid": 28425, "name": "Compound_28425", "mw": 249.36 }, { "smiles": "CCN1C(=CC(=O)OCC)SC(C1=O)N2CCCCC2", "cid": 28426, "name": "Compound_28426", "mw": 298.41 }, { "smiles": "CC(CCl)N(C)C.Cl", "cid": 28427, "name": "Compound_28427", "mw": 158.07 }, { "smiles": "CC(CCl)N(C)C", "cid": 28428, "name": "Compound_28428", "mw": 121.61 }, { "smiles": "CC1C(O1)C(=O)C", "cid": 28429, "name": "Compound_28429", "mw": 100.12 }, { "smiles": "CCC1C(O1)C(=O)C", "cid": 28430, "name": "Compound_28430", "mw": 114.14 }, { "smiles": "CCC1(CO1)C(=O)C", "cid": 28431, "name": "Compound_28431", "mw": 114.14 }, { "smiles": "CC1=CC(=NN=C1NN(CC2=CC=CC=C2)C=O)C", "cid": 28432, "name": "Compound_28432", "mw": 256.31 }, { "smiles": "CC1=CC(=NN=C1NN=CC2=CC=CC=C2)C", "cid": 28433, "name": "Compound_28433", "mw": 226.28 }, { "smiles": "C1=CC(=NN=C1NN)N(CCO)CCO", "cid": 28434, "name": "Compound_28434", "mw": 213.24 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(CCCl)CCCl", "cid": 28435, "name": "Compound_28435", "mw": 339.24 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4C)N5CC5", "cid": 28437, "name": "Compound_28437", "mw": 374.4 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)O)N4C)NC5=CC=CC=C5", "cid": 28438, "name": "Compound_28438", "mw": 410.43 }, { "smiles": "CCOC1=CC=C(C=C1)C(C)(C)C", "cid": 28439, "name": "Compound_28439", "mw": 178.27 }, { "smiles": "CC1=CC=CC=C1N=NC2=CC(=C(C=C2)[N+](=O)[O-])C", "cid": 28441, "name": "Compound_28441", "mw": 255.28 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CCC[NH3+].[Cl-]", "cid": 28442, "name": "Compound_28442", "mw": 240.73 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CCCN", "cid": 28443, "name": "Compound_28443", "mw": 204.27 }, { "smiles": "CC1=C2C=C3C4=CC=CC=C4C5=CC=CC=C5C3=CC2=CC=C1", "cid": 28444, "name": "Compound_28444", "mw": 292.38 }, { "smiles": "CCOC(=O)N1C2=CC=CC=C2OC1=O", "cid": 28445, "name": "Compound_28445", "mw": 207.18 }, { "smiles": "CNC1=C2CCCCC2=NN1C", "cid": 28446, "name": "Compound_28446", "mw": 165.24 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1)C)C", "cid": 28447, "name": "Compound_28447", "mw": 234.34 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=C(C=C1)C)C.[Cl-]", "cid": 28448, "name": "Compound_28448", "mw": 270.8 }, { "smiles": "CC(C)CSC1=NC(=NC(=N1)Cl)Cl", "cid": 28449, "name": "Compound_28449", "mw": 238.14 }, { "smiles": "CC1=CC(=O)CCC1(C)C", "cid": 28450, "name": "Compound_28450", "mw": 138.21 }, { "smiles": "C1=C(C=C(C=C1CCl)CCl)CCl", "cid": 28451, "name": "Compound_28451", "mw": 223.53 }, { "smiles": "CCCCCCC(C)CCC(C)C", "cid": 28452, "name": "Compound_28452", "mw": 184.37 }, { "smiles": "CCCCCC(C)CCCC(C)C", "cid": 28453, "name": "Compound_28453", "mw": 184.37 }, { "smiles": "CCCC(C)CCCC(C)CCC", "cid": 28454, "name": "Compound_28454", "mw": 184.37 }, { "smiles": "CCCCCC(C)CCC", "cid": 28455, "name": "Compound_28455", "mw": 142.29 }, { "smiles": "CCCCC(C)CCC(C)C", "cid": 28456, "name": "Compound_28456", "mw": 156.31 }, { "smiles": "CCCC(C)CCCC(C)C", "cid": 28457, "name": "Compound_28457", "mw": 156.31 }, { "smiles": "CCC(C)CCCC(C)CC", "cid": 28458, "name": "Compound_28458", "mw": 156.31 }, { "smiles": "CCCCCCCCC(C)(C)C", "cid": 28459, "name": "Compound_28459", "mw": 170.34 }, { "smiles": "CCOC(=O)C1=CC(=C(C(=C1)Cl)O)Cl", "cid": 28460, "name": "Compound_28460", "mw": 235.07 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C=CCl", "cid": 28461, "name": "Compound_28461", "mw": 180.63 }, { "smiles": "C1=CC(=CC=C1C(=O)C=CCl)Br", "cid": 28462, "name": "Compound_28462", "mw": 245.5 }, { "smiles": "CC1=C(C(=CC=C1)C)N(CCCN(C)C)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 28463, "name": "Compound_28463", "mw": 400.57 }, { "smiles": "CCN(CC)CCCN(C1=C(C=CC=C1C)C)C(=O)C=CC2=CC=CC=C2", "cid": 28464, "name": "Compound_28464", "mw": 364.53 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)N(CCCN(C)C)C2=C(C=CC=C2C)C", "cid": 28465, "name": "Compound_28465", "mw": 352.52 }, { "smiles": "CC1=C(C(=CC=C1)C)N(CCCN(C)C)C(=O)CCC2=CC=CC=C2", "cid": 28466, "name": "Compound_28466", "mw": 338.5 }, { "smiles": "C1=CC=C2C(=C1)N(C(=C([N+]2=O)CO)CO)[O-]", "cid": 28467, "name": "Compound_28467", "mw": 222.2 }, { "smiles": "CCCC(C)CCCC(C)CC", "cid": 28468, "name": "Compound_28468", "mw": 170.34 }, { "smiles": "CCCCCCCCCC(C)CC", "cid": 28469, "name": "Compound_28469", "mw": 184.37 }, { "smiles": "CCCCCCCCC(C)(C)CC", "cid": 28470, "name": "Compound_28470", "mw": 184.37 }, { "smiles": "CCCCCCCC(C)(C)CCC", "cid": 28471, "name": "Compound_28471", "mw": 184.37 }, { "smiles": "CCCCCCC(C)(C)CCCC", "cid": 28472, "name": "Compound_28472", "mw": 184.37 }, { "smiles": "CCCCCC(C)(CC)CCCC", "cid": 28473, "name": "Compound_28473", "mw": 184.37 }, { "smiles": "CCCCCC(C)(C)CCCCC", "cid": 28474, "name": "Compound_28474", "mw": 184.37 }, { "smiles": "CCCCCCC(C)C(C)CCC", "cid": 28475, "name": "Compound_28475", "mw": 184.37 }, { "smiles": "CCCCCCCC(C)CC(C)C", "cid": 28476, "name": "Compound_28476", "mw": 184.37 }, { "smiles": "CCCCCC(C)CC(C)CCC", "cid": 28477, "name": "Compound_28477", "mw": 184.37 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OC(=O)OC", "cid": 28478, "name": "Compound_28478", "mw": 209.2 }, { "smiles": "C1=CC=C(C=C1)CNCCNCCNCC2=CC=CC=C2", "cid": 28479, "name": "Compound_28479", "mw": 283.42 }, { "smiles": "C1=COC(=C1)C=NCCCCCCN=CC2=CC=CO2", "cid": 28480, "name": "Compound_28480", "mw": 272.35 }, { "smiles": "CC1CCC=C2C1(C3C(C3(C)C)CC2)C", "cid": 28481, "name": "Compound_28481", "mw": 204.36 }, { "smiles": "CC1=C2C(=NNC(=O)C2=NO1)C3=CC=CC=C3", "cid": 28482, "name": "Compound_28482", "mw": 227.22 }, { "smiles": "CCOC(=O)C1=NOC(=C1C(=O)C2=CC=CC=C2)C", "cid": 28483, "name": "Compound_28483", "mw": 259.26 }, { "smiles": "C[NH+](C)CCSSCC[NH+](C)C.[Cl-].[Cl-]", "cid": 28484, "name": "Compound_28484", "mw": 281.32 }, { "smiles": "CN(C)CCSSCCN(C)C", "cid": 28485, "name": "Compound_28485", "mw": 208.4 }, { "smiles": "C1=CC(=C(C=C1Br)O)O", "cid": 28487, "name": "Compound_28487", "mw": 189.01 }, { "smiles": "CC(C)OC(C)(C)C", "cid": 28488, "name": "Compound_28488", "mw": 116.2 }, { "smiles": "CC1=CC(=CC=C1)OCC[N+](C)(C)C.[Br-]", "cid": 28489, "name": "Compound_28489", "mw": 274.2 }, { "smiles": "CC1=CC(=C(C(=C1)C)OCC[N+](C)(C)C)C.[Br-]", "cid": 28491, "name": "Compound_28491", "mw": 302.26 }, { "smiles": "CN(C)C=NC1=CC=NC=C1", "cid": 28493, "name": "Compound_28493", "mw": 149.2 }, { "smiles": "COC1CC1(Cl)Cl", "cid": 28494, "name": "Compound_28494", "mw": 141.0 }, { "smiles": "C1=CC=C2C(=C1)N(C(=O)C(O2)O)O", "cid": 28495, "name": "Compound_28495", "mw": 181.15 }, { "smiles": "C1=CC=C(C=C1)C(=NNC2=CC=C(C=C2)Cl)Cl", "cid": 28496, "name": "Compound_28496", "mw": 265.14 }, { "smiles": "CCOCCS", "cid": 28497, "name": "Compound_28497", "mw": 106.19 }, { "smiles": "CCCCCC=CCC=CCC=CCCC(=O)OC", "cid": 28498, "name": "Compound_28498", "mw": 264.41 }, { "smiles": "CCCCCCC(CCC(=O)O)O", "cid": 28499, "name": "Compound_28499", "mw": 188.27 }, { "smiles": "CCC=C1C2=CC=CC=C2C(=O)O1", "cid": 28500, "name": "Compound_28500", "mw": 174.2 }, { "smiles": "CC(C(=O)[O-])OC1=CC(=C(C=C1Cl)Cl)Cl.C(CO)[NH+](CCO)CCO", "cid": 28501, "name": "Compound_28501", "mw": 418.7 }, { "smiles": "C1=CC=C(C=C1)CCI", "cid": 28503, "name": "Compound_28503", "mw": 232.06 }, { "smiles": "C1=CC2=C(C=C1C#N)C(=CN2)C=O", "cid": 28504, "name": "Compound_28504", "mw": 170.17 }, { "smiles": "CC(=O)C1=CNC2=C1C=C(C=C2)C#N", "cid": 28505, "name": "Compound_28505", "mw": 184.2 }, { "smiles": "CC(C)C(=O)C1=CNC2=C1C=C(C=C2)C#N", "cid": 28506, "name": "Compound_28506", "mw": 212.25 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CNC3=C2C=C(C=C3)C#N", "cid": 28507, "name": "Compound_28507", "mw": 246.27 }, { "smiles": "C1=CC=C(C=C1)CC(=O)C2=CNC3=C2C=C(C=C3)C#N", "cid": 28508, "name": "Compound_28508", "mw": 260.3 }, { "smiles": "C1=CC=C(C=C1)CC(C2=CNC3=C2C=C(C=C3)C#N)O", "cid": 28509, "name": "Compound_28509", "mw": 262.31 }, { "smiles": "C1=CC=C(C=C1)CC2=CNC3=C2C=C(C=C3)C#N", "cid": 28510, "name": "Compound_28510", "mw": 232.29 }, { "smiles": "CN(C)CCC1=CNC2=C1C=C(C=C2)C#N", "cid": 28511, "name": "Compound_28511", "mw": 213.28 }, { "smiles": "CCCC(=O)C1=CC(=C(C=C1)O)O", "cid": 28512, "name": "Compound_28512", "mw": 180.2 }, { "smiles": "CCC1(COC(OC1)C(C)C)C(C)OC", "cid": 28513, "name": "Compound_28513", "mw": 216.32 }, { "smiles": "CCC1(COC(OC1)C(C)C)CCOC", "cid": 28514, "name": "Compound_28514", "mw": 216.32 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)OCC(COC3=CC=C(C=C3)NC4=CC=CC=C4)O", "cid": 28515, "name": "Compound_28515", "mw": 426.52 }, { "smiles": "CC1CC2=C(C(=CC=C2)O)C(=O)O1", "cid": 28516, "name": "Compound_28516", "mw": 178.19 }, { "smiles": "CC=CCC=CCCC(=O)[C@@H]1[C@@H](O1)C(=O)N", "cid": 28517, "name": "Compound_28517", "mw": 223.27 }, { "smiles": "CCC1=NC(=C(N=C1C)C)C", "cid": 28518, "name": "Compound_28518", "mw": 150.22 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)OS(=O)(=O)C2=CC=CC(=C2)C3=CC(=CC=C3)S(=O)(=O)OC4=CC=CC=C4C(=O)O", "cid": 28519, "name": "Compound_28519", "mw": 554.55 }, { "smiles": "C1=CC=C2C(=C1)C(=CS2)[N+](=O)[O-]", "cid": 28520, "name": "Compound_28520", "mw": 179.2 }, { "smiles": "CCCCCCCC(C)C1=CC=C(C=C1)O", "cid": 28521, "name": "Compound_28521", "mw": 220.36 }, { "smiles": "CN(C1=CC(=CC=C1)Br)N=O", "cid": 28522, "name": "Compound_28522", "mw": 215.05 }, { "smiles": "C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1", "cid": 28523, "name": "Compound_28523", "mw": 1034.2 }, { "smiles": "C(CNC(=O)C(Cl)(Cl)Cl)NC(=O)C(Cl)(Cl)Cl", "cid": 28524, "name": "Compound_28524", "mw": 350.84 }, { "smiles": "CCCCCC(C)N[NH3+].OS(=O)(=O)[O-]", "cid": 28525, "name": "Compound_28525", "mw": 228.31 }, { "smiles": "CCCCCC(C)NN", "cid": 28526, "name": "Compound_28526", "mw": 130.23 }, { "smiles": "C1COC2=C(O1)C=CC(=C2)CCN=C(N)N", "cid": 28528, "name": "Compound_28528", "mw": 221.26 }, { "smiles": "CC(C)(C(=O)O)OC1=CC(=CC=C1)Cl", "cid": 28529, "name": "Compound_28529", "mw": 214.65 }, { "smiles": "CC(C)(C(=O)O)SC1=CC=C(C=C1)Cl", "cid": 28530, "name": "Compound_28530", "mw": 230.72 }, { "smiles": "C1=CC=C(C=C1)OC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N", "cid": 28531, "name": "Compound_28531", "mw": 331.33 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])C#N)N", "cid": 28532, "name": "Compound_28532", "mw": 163.14 }, { "smiles": "CC(C(C(F)F)(F)F)O", "cid": 28533, "name": "Compound_28533", "mw": 146.08 }, { "smiles": "CC(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[I-]", "cid": 28534, "name": "Compound_28534", "mw": 321.16 }, { "smiles": "CCC(C=CC=O)O", "cid": 28536, "name": "Compound_28536", "mw": 114.14 }, { "smiles": "CCCC(C=CC=O)O", "cid": 28537, "name": "Compound_28537", "mw": 128.17 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)OCCOCCOC3=CC=C(C=C3)NC4=CC=CC=C4", "cid": 28538, "name": "Compound_28538", "mw": 440.54 }, { "smiles": "CC1(CCC(=O)CC1)O", "cid": 28539, "name": "Compound_28539", "mw": 128.17 }, { "smiles": "CC(=O)CCCOC", "cid": 28540, "name": "Compound_28540", "mw": 116.16 }, { "smiles": "CC(C)C(=O)CCCOC", "cid": 28541, "name": "Compound_28541", "mw": 144.21 }, { "smiles": "CC12CCCCCC1CC(=O)C=C2", "cid": 28542, "name": "Compound_28542", "mw": 178.28 }, { "smiles": "CC1(C2CC=CCC2(C=CC1=O)C)C", "cid": 28543, "name": "Compound_28543", "mw": 190.29 }, { "smiles": "CC1CC(=O)C=CC1(C)C", "cid": 28544, "name": "Compound_28544", "mw": 138.21 }, { "smiles": "CC(=O)NNC(=O)C1=CC=CC=N1", "cid": 28545, "name": "Compound_28545", "mw": 179.18 }, { "smiles": "CC1=NC=C(C(=C1O)C[NH3+])CSC(=O)C.[Br-]", "cid": 28546, "name": "Compound_28546", "mw": 307.21 }, { "smiles": "CC1=NC=C(C(=C1O)CN)CSC(=O)C", "cid": 28547, "name": "Compound_28547", "mw": 226.3 }, { "smiles": "C1C[NH+]1CCC(=O)NCCCCCCCCNC(=O)CC[NH+]2CC2.[Cl-].[Cl-]", "cid": 28548, "name": "Compound_28548", "mw": 411.42 }, { "smiles": "C1CN1CCC(=O)NCCCCCCCCNC(=O)CCN2CC2", "cid": 28549, "name": "Compound_28549", "mw": 338.5 }, { "smiles": "CCOC(=O)C(=CC1=CC=CO1)C(=O)OCC", "cid": 28550, "name": "Compound_28550", "mw": 238.24 }, { "smiles": "CCCCC(C=CC=O)O", "cid": 28551, "name": "Compound_28551", "mw": 142.2 }, { "smiles": "CCCCC1C(=O)N(N(C1=O)C)C.CCN(CC)CCNC(=O)COC1=CC=C(C=C1)Cl", "cid": 28552, "name": "Compound_28552", "mw": 469.03 }, { "smiles": "CCCCC1C(=O)N(N(C1=O)C)C", "cid": 28553, "name": "Compound_28553", "mw": 184.24 }, { "smiles": "CCN(CC)CCNC(=O)COC1=CC=C(C=C1)Cl", "cid": 28554, "name": "Compound_28554", "mw": 284.79 }, { "smiles": "C1COCCOCCOCCOCCOCCO1", "cid": 28557, "name": "Compound_28557", "mw": 264.32 }, { "smiles": "CNCC(C(=O)O)N", "cid": 28558, "name": "Compound_28558", "mw": 118.14 }, { "smiles": "CC1=C2CCC(C2=C(C3=C1CCC3(C)C)C)(C)C", "cid": 28559, "name": "Compound_28559", "mw": 242.41 }, { "smiles": "CC1=C2CCC(C2=C(C3=C1C(CC3)(C)C)C)(C)C", "cid": 28560, "name": "Compound_28560", "mw": 242.41 }, { "smiles": "C1=CC=C(C=C1)C2=NSC(=N2)N", "cid": 28561, "name": "Compound_28561", "mw": 177.23 }, { "smiles": "C1COC2=C(O1)C=CC(=C2)CN=C(N)N", "cid": 28563, "name": "Compound_28563", "mw": 207.23 }, { "smiles": "C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)O)O)OC.[Cl-]", "cid": 28564, "name": "Compound_28564", "mw": 377.87 }, { "smiles": "C1=CC=C(C=C1)C(=O)NNC2=CC=C(C=C2)Cl", "cid": 28566, "name": "Compound_28566", "mw": 246.7 }, { "smiles": "CC1=CC(=C(C=C1C(C)C)C(=O)O)O", "cid": 28567, "name": "Compound_28567", "mw": 194.23 }, { "smiles": "CC1=CC(=CC(=C1C(=O)O)O)C(C)C", "cid": 28568, "name": "Compound_28568", "mw": 194.23 }, { "smiles": "CC1CCC2(C1)SCCS2", "cid": 28569, "name": "Compound_28569", "mw": 174.33 }, { "smiles": "CC1CCCC2(C1)SCCS2", "cid": 28570, "name": "Compound_28570", "mw": 188.36 }, { "smiles": "C(CSC(=O)N)CCl", "cid": 28571, "name": "Compound_28571", "mw": 153.63 }, { "smiles": "CCCCSC1=NC(=NC(=N1)Cl)SCCCC", "cid": 28572, "name": "Compound_28572", "mw": 291.87 }, { "smiles": "C1COCCN1CCOC(=O)C2=C(C=CC(=C2)C3=CC=CC=C3)O", "cid": 28573, "name": "Compound_28573", "mw": 327.38 }, { "smiles": "CC1=N[Se]N=C1", "cid": 28574, "name": "Compound_28574", "mw": 147.04 }, { "smiles": "C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C3=NN=C(O3)N", "cid": 28575, "name": "Compound_28575", "mw": 288.22 }, { "smiles": "C1C2=CC=CC=C2C(NC1=O)C3=CC=CC=C3", "cid": 28576, "name": "Compound_28576", "mw": 223.28 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C=O", "cid": 28577, "name": "Compound_28577", "mw": 270.33 }, { "smiles": "CCOCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O", "cid": 28578, "name": "Compound_28578", "mw": 298.29 }, { "smiles": "CCCCCC(=O)OCC1CO1", "cid": 28579, "name": "Compound_28579", "mw": 172.22 }, { "smiles": "C1=CC(=CC=C1N(CCCl)CCCl)OCC(=O)O", "cid": 28580, "name": "Compound_28580", "mw": 292.16 }, { "smiles": "CC[NH+](CC)C(C)CC(C1=CSC=C1)(C2=CSC=C2)O.[Cl-]", "cid": 28581, "name": "Compound_28581", "mw": 345.96 }, { "smiles": "CCN(CC)C(C)CC(C1=CSC=C1)(C2=CSC=C2)O", "cid": 28582, "name": "Compound_28582", "mw": 309.5 }, { "smiles": "CCC[N+](C)(CCC)C(C)CC(C1=CSC=C1)(C2=CSC=C2)O.[I-]", "cid": 28583, "name": "Compound_28583", "mw": 479.49 }, { "smiles": "CC(CC(C1=CSC=C1)(C2=CSC=C2)O)[N+]3(CCCC3)C.[I-]", "cid": 28585, "name": "Compound_28585", "mw": 449.42 }, { "smiles": "CC(CC(C1=CSC=C1)(C2=CSC=C2)O)[NH+]3CCCCC3.[Br-]", "cid": 28587, "name": "Compound_28587", "mw": 402.42 }, { "smiles": "CC(CC(C1=CSC=C1)(C2=CSC=C2)O)N3CCCCC3", "cid": 28588, "name": "Compound_28588", "mw": 321.51 }, { "smiles": "CC(CC(C1=CSC=C1)(C2=CSC=C2)O)[NH+]3CCOCC3.[Br-]", "cid": 28589, "name": "Compound_28589", "mw": 404.4 }, { "smiles": "CC(CC(C1=CSC=C1)(C2=CSC=C2)O)N3CCOCC3", "cid": 28590, "name": "Compound_28590", "mw": 323.48 }, { "smiles": "CC1=CC(=O)C2=C(O1)C(=C(C=C2)O)C[NH+](C)C.[Cl-]", "cid": 28591, "name": "Compound_28591", "mw": 269.73 }, { "smiles": "CC1=CC(=O)C2=C(O1)C(=C(C=C2)O)CN(C)C", "cid": 28592, "name": "Compound_28592", "mw": 233.27 }, { "smiles": "CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Pb+2]", "cid": 28593, "name": "Compound_28593", "mw": 503.75 }, { "smiles": "CC(C)(COCC1CO1)COCC2CO2", "cid": 28594, "name": "Compound_28594", "mw": 216.28 }, { "smiles": "CC1CC(CC(C1)(C)C)OC(=O)COC2=CC=CC(=C2)C(F)(F)F", "cid": 28595, "name": "Compound_28595", "mw": 344.37 }, { "smiles": "CC1CC(CC(C1)(C)C)OC(=O)COC2=CC=C(C=C2)Cl", "cid": 28596, "name": "Compound_28596", "mw": 310.82 }, { "smiles": "C1CC2=C(C=C1)C=C3C=CC4=C5C3=C2C=CC5=CC=C4", "cid": 28597, "name": "Compound_28597", "mw": 254.33 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C5C=C(C=CC5=CC(=C43)C=C2)O", "cid": 28598, "name": "Compound_28598", "mw": 268.31 }, { "smiles": "C1CC2=C(C=C1)C3=C4C(=C2)C=CC5=C4C(=CC=C5)C=C3", "cid": 28599, "name": "Compound_28599", "mw": 254.33 }, { "smiles": "C1CCN(C1)CCOC2=CC=C(C=C2)C(=O)C(=CC3=CC=CC=C3)C4=CC=CC=C4", "cid": 28601, "name": "Compound_28601", "mw": 397.52 }, { "smiles": "CCNC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 28603, "name": "Compound_28603", "mw": 210.19 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC(=CC=C2)Br", "cid": 28604, "name": "Compound_28604", "mw": 304.19 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC(=O)NC)Cl", "cid": 28605, "name": "Compound_28605", "mw": 241.72 }, { "smiles": "CC1(C2CCC(C2)(C1OC(=O)NC)C)C", "cid": 28606, "name": "Compound_28606", "mw": 211.31 }, { "smiles": "CN1C2=C(C=C(C=C2)OC)SC1=CC=CC=CC3=[N+](C4=C(S3)C=C(C=C4)OC)C.[I-]", "cid": 28607, "name": "Compound_28607", "mw": 550.49 }, { "smiles": "CCOC1=CC2=C(C=C1)N(C(=CC=CC=CC3=[N+](C4=C(S3)C=C(C=C4)OCC)C)S2)C.[I-]", "cid": 28609, "name": "Compound_28609", "mw": 578.54 }, { "smiles": "CC[N+](C)(CC)C1=CC(=CC=C1)OC(=O)C.[I-]", "cid": 28611, "name": "Compound_28611", "mw": 349.21 }, { "smiles": "CC(C)(C)C(=O)CC(=O)C(C(C(F)(F)F)(F)F)(F)F", "cid": 28614, "name": "Compound_28614", "mw": 296.18 }, { "smiles": "CC(CC1=CC=CC=C1)NC(C#N)C2=CC=CC=C2", "cid": 28615, "name": "Compound_28615", "mw": 250.34 }, { "smiles": "CC1=C(C(=CC=C1)C)N=NC2=CC=CC=C2", "cid": 28616, "name": "Compound_28616", "mw": 210.28 }, { "smiles": "CC1=CC(=CC(=C1O)C)OC(=O)NC", "cid": 28617, "name": "Compound_28617", "mw": 195.22 }, { "smiles": "C1=CC=C(C=C1)CC(N)O", "cid": 28618, "name": "Compound_28618", "mw": 137.18 }, { "smiles": "CC1(C=CC2=C(O1)C=C(C=C2)OC)C", "cid": 28619, "name": "Compound_28619", "mw": 190.24 }, { "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O", "cid": 28620, "name": "Compound_28620", "mw": 943.09 }, { "smiles": "CC(CCC1=CC=CC=C1)NN.C(=O)(C(=O)O)O", "cid": 28621, "name": "Compound_28621", "mw": 254.29 }, { "smiles": "CC(CCC1=CC=CC=C1)NN", "cid": 28622, "name": "Compound_28622", "mw": 164.25 }, { "smiles": "CC(CCCCC1=CC=CC=C1)NN.C(=O)(C(=O)O)O", "cid": 28623, "name": "Compound_28623", "mw": 282.34 }, { "smiles": "CC(CCCCC1=CC=CC=C1)NN", "cid": 28624, "name": "Compound_28624", "mw": 192.31 }, { "smiles": "C[NH+](C)CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 28625, "name": "Compound_28625", "mw": 244.72 }, { "smiles": "C[NH+](C)CCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 28626, "name": "Compound_28626", "mw": 258.75 }, { "smiles": "CN(C)CCCOC(=O)C1=CC=C(C=C1)N", "cid": 28627, "name": "Compound_28627", "mw": 222.29 }, { "smiles": "CC[NH+](CC)CCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 28628, "name": "Compound_28628", "mw": 286.8 }, { "smiles": "CCN(CC)CCCOC(=O)C1=CC=C(C=C1)N", "cid": 28629, "name": "Compound_28629", "mw": 250.34 }, { "smiles": "CCC[NH+](CCC)CCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 28630, "name": "Compound_28630", "mw": 314.86 }, { "smiles": "CCCN(CCC)CCCOC(=O)C1=CC=C(C=C1)N", "cid": 28631, "name": "Compound_28631", "mw": 278.4 }, { "smiles": "CC(C)C[NH+](CCCOC(=O)C1=CC=C(C=C1)N)CC(C)C.[Cl-]", "cid": 28632, "name": "Compound_28632", "mw": 342.91 }, { "smiles": "CC(C)CN(CCCOC(=O)C1=CC=C(C=C1)N)CC(C)C", "cid": 28633, "name": "Compound_28633", "mw": 306.45 }, { "smiles": "CC[NH+](CC)CCCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 28634, "name": "Compound_28634", "mw": 300.83 }, { "smiles": "CCN(CC)CCCCOC(=O)C1=CC=C(C=C1)N", "cid": 28635, "name": "Compound_28635", "mw": 264.37 }, { "smiles": "C[NH2+]C.C1=C(C=C(C(=C1C(=O)[O-])I)I)I", "cid": 28637, "name": "Compound_28637", "mw": 544.9 }, { "smiles": "CC(C(C1=CC=CC=C1)O)N(C)N=O", "cid": 28638, "name": "Compound_28638", "mw": 194.23 }, { "smiles": "CCCC1C(O1)(C)C", "cid": 28639, "name": "Compound_28639", "mw": 114.19 }, { "smiles": "C1=CC=C(C=C1)C(=O)SCC[NH3+].[Cl-]", "cid": 28640, "name": "Compound_28640", "mw": 217.72 }, { "smiles": "C1=CC=C(C=C1)C(=O)SCCN", "cid": 28641, "name": "Compound_28641", "mw": 181.26 }, { "smiles": "CC(=O)SCC[NH3+].[Cl-]", "cid": 28642, "name": "Compound_28642", "mw": 155.65 }, { "smiles": "CC(=O)SCCN", "cid": 28643, "name": "Compound_28643", "mw": 119.19 }, { "smiles": "CCN(CC)CC1=C(C(=C2N1C=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 28644, "name": "Compound_28644", "mw": 354.5 }, { "smiles": "CN1CCN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)Cl", "cid": 28645, "name": "Compound_28645", "mw": 298.82 }, { "smiles": "C1CN2CC(=O)NC3=C(C2C4=CC=CC=C41)C=C(C=C3)[N+](=O)[O-]", "cid": 28646, "name": "Compound_28646", "mw": 309.33 }, { "smiles": "C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CCN", "cid": 28647, "name": "Compound_28647", "mw": 331.78 }, { "smiles": "C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)F", "cid": 28648, "name": "Compound_28648", "mw": 304.71 }, { "smiles": "C1=CC=C(C=C1)C2C(O2)C3=CC=CC=C3", "cid": 28649, "name": "Compound_28649", "mw": 196.25 }, { "smiles": "C(CO[Si](OCCO)(OCCO)OCCO)O", "cid": 28650, "name": "Compound_28650", "mw": 272.33 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2CCC=CC2", "cid": 28652, "name": "Compound_28652", "mw": 236.27 }, { "smiles": "CC1C2=C3C(=C(C=C2CCN1C)OC)OCO3", "cid": 28654, "name": "Compound_28654", "mw": 235.28 }, { "smiles": "CC1=CC(=CC=C1)C(C2=CC=CC=C2)OCC[NH+](C)C.[Cl-]", "cid": 28655, "name": "Compound_28655", "mw": 305.85 }, { "smiles": "CC1=CC(=CC=C1)C(C2=CC=CC=C2)OCCN(C)C", "cid": 28656, "name": "Compound_28656", "mw": 269.39 }, { "smiles": "COC1=NC=NC=N1", "cid": 28657, "name": "Compound_28657", "mw": 111.1 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)O)OC2=CC=CC=C2Cl", "cid": 28658, "name": "Compound_28658", "mw": 262.69 }, { "smiles": "CC(C(=O)OC)Cl", "cid": 28659, "name": "Compound_28659", "mw": 122.55 }, { "smiles": "COC(=O)C#N", "cid": 28660, "name": "Compound_28660", "mw": 85.06 }, { "smiles": "COCCOCC(=O)OC", "cid": 28661, "name": "Compound_28661", "mw": 148.16 }, { "smiles": "CCCCCCCCOC1=C(C=C(C=C1)NC(=O)CN(CC)CC)OC", "cid": 28662, "name": "Compound_28662", "mw": 364.53 }, { "smiles": "C1=C(C=C(C=C1Cl)Cl)NC(=O)C(Cl)Cl", "cid": 28663, "name": "Compound_28663", "mw": 272.95 }, { "smiles": "C1=CC(=CC(=C1)Cl)NC(=O)CI", "cid": 28664, "name": "Compound_28664", "mw": 295.51 }, { "smiles": "C1=CC(=CC=C1NC(=O)CI)Br", "cid": 28665, "name": "Compound_28665", "mw": 339.96 }, { "smiles": "C1=CC(=CC(=C1)Br)NC(=O)CI", "cid": 28666, "name": "Compound_28666", "mw": 339.96 }, { "smiles": "COC1=CC=CC(=C1)NC(=O)CCl", "cid": 28667, "name": "Compound_28667", "mw": 199.64 }, { "smiles": "COC1=CC=CC(=C1)NC(=O)CI", "cid": 28668, "name": "Compound_28668", "mw": 291.09 }, { "smiles": "C1=CC(=CC=C1NC(=O)CCl)OC(=O)CCl", "cid": 28669, "name": "Compound_28669", "mw": 262.09 }, { "smiles": "CCOC1=CC=CC(=C1)NC(=O)CCl", "cid": 28670, "name": "Compound_28670", "mw": 213.66 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)CI", "cid": 28671, "name": "Compound_28671", "mw": 305.11 }, { "smiles": "CCOC1=CC=CC(=C1)NC(=O)CI", "cid": 28672, "name": "Compound_28672", "mw": 305.11 }, { "smiles": "CC(C)C1OCCS1", "cid": 28673, "name": "Compound_28673", "mw": 132.23 }, { "smiles": "CC1=NON=C1N", "cid": 28674, "name": "Compound_28674", "mw": 99.09 }, { "smiles": "C[C@@H]1[C@H](CC[C@@H](O1)N2C=CC(=NC2=O)NC(=O)C3=CC=C(C=C3)NC(=O)[C@](C)(CO)N)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)N(C)C)O)O", "cid": 28675, "name": "Compound_28675", "mw": 618.69 }, { "smiles": "C1CN2CCC1C(C2)OC(=O)N(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 28676, "name": "Compound_28676", "mw": 322.41 }, { "smiles": "CC1(CN2CC(=O)N(C3=CC=CC=C3C2C4=CC=CC=C41)C)C", "cid": 28677, "name": "Compound_28677", "mw": 306.41 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC", "cid": 28678, "name": "Compound_28678", "mw": 480.86 }, { "smiles": "CC(=O)CC(C)(C)C(C)(C)CC(=O)C", "cid": 28679, "name": "Compound_28679", "mw": 198.31 }, { "smiles": "CC(=O)NC(CCC1=CC=C(C=C1)N)C2=CC=C(C=C2)N", "cid": 28680, "name": "Compound_28680", "mw": 283.38 }, { "smiles": "CC1=CC2=C(C(=C1)O)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C=C4O)C)O)O", "cid": 28681, "name": "Compound_28681", "mw": 346.38 }, { "smiles": "CCCCCCCC(C)CCCCCC(=O)OCC", "cid": 28682, "name": "Compound_28682", "mw": 270.46 }, { "smiles": "C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1(C4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O)O", "cid": 28683, "name": "Compound_28683", "mw": 364.44 }, { "smiles": "C[NH+](CCCC1=CC=CC=C1)CCOC(=O)NC2=CC=C(C=C2)[N+](=O)[O-].[Cl-]", "cid": 28684, "name": "Compound_28684", "mw": 393.87 }, { "smiles": "CN(CCCC1=CC=CC=C1)CCOC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 28685, "name": "Compound_28685", "mw": 357.41 }, { "smiles": "CC1=C(C2=CC=CC=C2S1)CC3=NCCN3", "cid": 28688, "name": "Compound_28688", "mw": 230.34 }, { "smiles": "C1=CC=C2C(=C1)NC(=O)C(O2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O", "cid": 28689, "name": "Compound_28689", "mw": 333.34 }, { "smiles": "C1CC1N2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)C(F)(F)F", "cid": 28690, "name": "Compound_28690", "mw": 433.54 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2C3=CC=CC=C3C1=O", "cid": 28692, "name": "Compound_28692", "mw": 280.37 }, { "smiles": "CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5", "cid": 28693, "name": "Compound_28693", "mw": 403.53 }, { "smiles": "CC1=C(C2=CC=CC=C2C(=C1)N(CCCl)CCCl)OC", "cid": 28694, "name": "Compound_28694", "mw": 312.24 }, { "smiles": "CC1=C(C(=C(C(=C1C(=O)O)I)NC(=O)C)I)C(=O)NC", "cid": 28696, "name": "Compound_28696", "mw": 502.05 }, { "smiles": "C1=CC(=C(C(=C1[N+](=O)[O-])Cl)Cl)Cl", "cid": 28697, "name": "Compound_28697", "mw": 226.45 }, { "smiles": "CC(=O)NC1=C(C=CC=C1Cl)Cl", "cid": 28698, "name": "Compound_28698", "mw": 204.06 }, { "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)N=CN(C)C", "cid": 28699, "name": "Compound_28699", "mw": 235.29 }, { "smiles": "CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl", "cid": 28700, "name": "Compound_28700", "mw": 270.23 }, { "smiles": "CC1=C(N=CC=C1)NC(=O)C2=CC=C(C=C2)N.Cl.Cl", "cid": 28701, "name": "Compound_28701", "mw": 300.19 }, { "smiles": "CC1=C(N=CC=C1)NC(=O)C2=CC=C(C=C2)N", "cid": 28702, "name": "Compound_28702", "mw": 227.27 }, { "smiles": "C1=CC(=CC=C1NC(=O)OC2=CC=C(C=C2)Cl)[N+](=O)[S-]", "cid": 28703, "name": "Compound_28703", "mw": 308.75 }, { "smiles": "CC(C)C1=CC(=CC(=C1O)C(C)C)OC(=O)NC", "cid": 28705, "name": "Compound_28705", "mw": 251.33 }, { "smiles": "C[N+]1(C2CCCC1CN(C2)CC3=CC=CC=C3)CCCCC[N+]4(C5CCCC4CN(C5)CC6=CC=CC=C6)C.[I-].[I-]", "cid": 28706, "name": "Compound_28706", "mw": 784.65 }, { "smiles": "C[N+]1(C2CCCC1CN(C2)CC3=CC=CC=C3)CCCCCCC[N+]4(C5CCCC4CN(C5)CC6=CC=CC=C6)C.[I-].[I-]", "cid": 28708, "name": "Compound_28708", "mw": 812.71 }, { "smiles": "C[N+]1(C2CCCC1CN(C2)CC3=CC=CC=C3)CCCCCCCCC[N+]4(C5CCCC4CN(C5)CC6=CC=CC=C6)C.[I-].[I-]", "cid": 28710, "name": "Compound_28710", "mw": 840.76 }, { "smiles": "CSCCNCC[NH+]=C(N)N.CSCCNCC[NH+]=C(N)N.[O-]S(=O)(=O)[O-]", "cid": 28712, "name": "Compound_28712", "mw": 450.66 }, { "smiles": "CSCCNCCN=C(N)N", "cid": 28713, "name": "Compound_28713", "mw": 176.29 }, { "smiles": "C1CCC(CC1)C2(CNC2=O)C3=CC=CC=C3", "cid": 28714, "name": "Compound_28714", "mw": 229.32 }, { "smiles": "CCCCC1(CNC1=O)C2=CC=CC=C2", "cid": 28715, "name": "Compound_28715", "mw": 203.29 }, { "smiles": "C[C@@H]1CC2C3[C@H]4[C@H](C4(F)F)C5=CC6=C(CC5(C3C(CC2([C@]1(C(=O)CO)O)C)O)C)C=NN6C7=CC=C(C=C7)F", "cid": 28716, "name": "Compound_28716", "mw": 542.6 }, { "smiles": "CC1CCCC(N1N=O)C", "cid": 28717, "name": "Compound_28717", "mw": 142.2 }, { "smiles": "CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)O", "cid": 28718, "name": "Compound_28718", "mw": 262.7 }, { "smiles": "C1=CC=C2C(=C1)C3=C(S2)C=C(C=C3)C(=O)C4=CC=C(C=C4)Cl", "cid": 28719, "name": "Compound_28719", "mw": 322.82 }, { "smiles": "C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3)C(=O)C4=CC(=CC=C4)C(F)(F)F", "cid": 28720, "name": "Compound_28720", "mw": 356.37 }, { "smiles": "C[N+]1(C2CCCC1CN(C2)CC3=CC=CC=C3)CCCCCC[N+]4(C5CCCC4CN(C5)CC6=CC=CC=C6)C.[I-].[I-]", "cid": 28722, "name": "Compound_28722", "mw": 798.68 }, { "smiles": "C[NH+]1CCC2=CC=CC=C2C1CC3=CC=CC=C3[NH3+].[Cl-].[Cl-]", "cid": 28724, "name": "Compound_28724", "mw": 325.28 }, { "smiles": "CN1CCC2=CC=CC=C2C1CC3=CC=CC=C3N", "cid": 28725, "name": "Compound_28725", "mw": 252.36 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=CC=C1Cl)Cl", "cid": 28726, "name": "Compound_28726", "mw": 275.18 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=CC=C1Cl)Cl.[Cl-]", "cid": 28727, "name": "Compound_28727", "mw": 311.64 }, { "smiles": "C1=CC(=CC=C1S(=O)(=O)NC2=NC(=NC(=N2)Cl)Cl)Cl", "cid": 28728, "name": "Compound_28728", "mw": 339.59 }, { "smiles": "CC1=CC=CC=C1OCC(COC(=O)COC2=CC=CC=C2)O", "cid": 28729, "name": "Compound_28729", "mw": 316.35 }, { "smiles": "CC1=CC=CC=C1OCC(COC(=O)COC2=CC=CC=C2O)O", "cid": 28730, "name": "Compound_28730", "mw": 332.35 }, { "smiles": "CC1=CC=CC=C1OCC(COC(=O)COC2=CC=C(C=C2)Cl)O", "cid": 28731, "name": "Compound_28731", "mw": 350.8 }, { "smiles": "CC1=CC=CC=C1OCC(COC(=O)COC2=CC=C(C=C2)F)O", "cid": 28732, "name": "Compound_28732", "mw": 334.34 }, { "smiles": "CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@H](CCC4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+]", "cid": 28733, "name": "Compound_28733", "mw": 803.0 }, { "smiles": "CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@H](CCC4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)O)OS(=O)(=O)O", "cid": 28734, "name": "Compound_28734", "mw": 726.82 }, { "smiles": "CC1=CC(=CC=C1)CN2CCN(CC2)CC(=O)C3=CC(=C(C(=C3)OC)OC)OC.Cl.Cl", "cid": 28735, "name": "Compound_28735", "mw": 471.43 }, { "smiles": "CC1=CC(=CC=C1)CN2CCN(CC2)CC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 28736, "name": "Compound_28736", "mw": 398.5 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)C3=CC=CC=C3Cl", "cid": 28737, "name": "Compound_28737", "mw": 404.89 }, { "smiles": "COC1=CC=C(C=C1)N2CCN(CC2)CC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 28738, "name": "Compound_28738", "mw": 400.48 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)C3=NC=CS3.Cl.Cl", "cid": 28739, "name": "Compound_28739", "mw": 450.39 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)C3=NC=CS3", "cid": 28740, "name": "Compound_28740", "mw": 377.47 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CCCN2CCN(CC2)C3=CC=CC=C3.Cl.Cl", "cid": 28741, "name": "Compound_28741", "mw": 471.43 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CCCN2CCN(CC2)C3=CC=CC=C3", "cid": 28742, "name": "Compound_28742", "mw": 398.5 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CCCN2CCN(CC2)C3=CC=CC=C3Cl.Cl.Cl", "cid": 28743, "name": "Compound_28743", "mw": 505.87 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CCCN2CCN(CC2)C3=CC=CC=C3Cl", "cid": 28744, "name": "Compound_28744", "mw": 432.95 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCCC(=O)C3=CC(=C(C(=C3)OC)OC)OC.Cl.Cl", "cid": 28745, "name": "Compound_28745", "mw": 501.45 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCCC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 28746, "name": "Compound_28746", "mw": 428.53 }, { "smiles": "CC1=CC=CC=C1N2CCN(CC2)CCCC(=O)C3=CC(=C(C(=C3)OC)OC)OC.Cl.Cl", "cid": 28747, "name": "Compound_28747", "mw": 485.45 }, { "smiles": "CC1=CC=CC=C1N2CCN(CC2)CCCC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 28748, "name": "Compound_28748", "mw": 412.53 }, { "smiles": "CC1=C(S(=O)CCO1)C(=O)NC2=CC=CC=C2", "cid": 28749, "name": "Compound_28749", "mw": 251.31 }, { "smiles": "CC(CCl)(Cl)Br", "cid": 28750, "name": "Compound_28750", "mw": 191.88 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2Cl)C3=C(C=C(C=C3)Cl)Cl)Cl)Cl)Cl", "cid": 28751, "name": "Compound_28751", "mw": 436.98 }, { "smiles": "CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Cl-]", "cid": 28752, "name": "Compound_28752", "mw": 420.94 }, { "smiles": "CC1=CC(=CC=C1)CN2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 28753, "name": "Compound_28753", "mw": 384.48 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 28754, "name": "Compound_28754", "mw": 426.56 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C3=CC=CC=C3", "cid": 28755, "name": "Compound_28755", "mw": 356.42 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C3=CC=C(C=C3)Cl", "cid": 28756, "name": "Compound_28756", "mw": 390.87 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 28757, "name": "Compound_28757", "mw": 386.45 }, { "smiles": "COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 28758, "name": "Compound_28758", "mw": 386.45 }, { "smiles": "CC1=CC(=CC=C1)N2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 28759, "name": "Compound_28759", "mw": 370.45 }, { "smiles": "CC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 28760, "name": "Compound_28760", "mw": 370.45 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C3=CC=CC=N3", "cid": 28761, "name": "Compound_28761", "mw": 357.41 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C3=NC=CS3", "cid": 28762, "name": "Compound_28762", "mw": 363.44 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CC[NH+](CC2)CCOCCO.[Br-]", "cid": 28763, "name": "Compound_28763", "mw": 463.37 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)CCOCCO", "cid": 28764, "name": "Compound_28764", "mw": 382.46 }, { "smiles": "CC(=C(C)Cl)C", "cid": 28765, "name": "Compound_28765", "mw": 104.58 }, { "smiles": "CC(C)C(C)(Cl)Cl", "cid": 28766, "name": "Compound_28766", "mw": 141.04 }, { "smiles": "CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C.Cl", "cid": 28767, "name": "Compound_28767", "mw": 308.64 }, { "smiles": "C1=CC(=CN=C1)C(C2=CC=C(C=C2)Cl)(C3=CC=C(C=C3)Cl)O", "cid": 28768, "name": "Compound_28768", "mw": 330.21 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC=CC3=[NH+]2.[Cl-]", "cid": 28769, "name": "Compound_28769", "mw": 215.68 }, { "smiles": "CCC(=O)NC1=CC(=CC=C1)OC(=O)NC", "cid": 28770, "name": "Compound_28770", "mw": 222.24 }, { "smiles": "CC=CC(=O)NC1=CC(=CC=C1)OC(=O)NC(C)C", "cid": 28772, "name": "Compound_28772", "mw": 262.31 }, { "smiles": "CC(C)C1=CC=C(C=C1)C2=CC=C(C=C2)Cl", "cid": 28773, "name": "Compound_28773", "mw": 230.74 }, { "smiles": "CCCC(=O)NC", "cid": 28774, "name": "Compound_28774", "mw": 101.15 }, { "smiles": "CCCCCC(=O)NC1=C(C(=CC=C1)OC(=O)NC)C", "cid": 28776, "name": "Compound_28776", "mw": 278.35 }, { "smiles": "C1CCC(CC1)SN2C(=O)C3=CC=CC=C3C2=O", "cid": 28777, "name": "Compound_28777", "mw": 261.35 }, { "smiles": "CCC(C)(C)C(=O)NC1=CC(=CC=C1)OC(=O)NC", "cid": 28778, "name": "Compound_28778", "mw": 264.32 }, { "smiles": "CC(=CC(=O)NC1=CC(=CC=C1)OC(=O)NC)C", "cid": 28779, "name": "Compound_28779", "mw": 248.28 }, { "smiles": "CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC", "cid": 28780, "name": "Compound_28780", "mw": 290.32 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])NC4=NC(=NC(=N4)Cl)Cl)O.[Na+].[Na+]", "cid": 28781, "name": "Compound_28781", "mw": 615.34 }, { "smiles": "C(C[C@@H](C(=O)[O-])N)C[NH+]=C(N)N", "cid": 28782, "name": "Compound_28782", "mw": 174.2 }, { "smiles": "CCCC(=O)NC1=CC(=CC=C1)OC(=O)NC", "cid": 28783, "name": "Compound_28783", "mw": 236.27 }, { "smiles": "C[NH+](C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCCC3.[Cl-]", "cid": 28784, "name": "Compound_28784", "mw": 381.91 }, { "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCCC3", "cid": 28785, "name": "Compound_28785", "mw": 345.45 }, { "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2N=C1CC3=CC=CC=C3.[Cl-]", "cid": 28786, "name": "Compound_28786", "mw": 343.9 }, { "smiles": "CCN(CC)CCN1C2=CC=CC=C2N=C1CC3=CC=CC=C3", "cid": 28787, "name": "Compound_28787", "mw": 307.44 }, { "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC[NH+]3CCCCC3.[Cl-]", "cid": 28788, "name": "Compound_28788", "mw": 409.96 }, { "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCCCC3", "cid": 28789, "name": "Compound_28789", "mw": 373.5 }, { "smiles": "CC(C[NH+](C)C)N1C2=CC=CC=C2N=C1CCN3CCCC3.[Cl-]", "cid": 28790, "name": "Compound_28790", "mw": 336.91 }, { "smiles": "CC(CN(C)C)N1C2=CC=CC=C2N=C1CCN3CCCC3", "cid": 28791, "name": "Compound_28791", "mw": 300.45 }, { "smiles": "CCN(CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3CCCCC3", "cid": 28792, "name": "Compound_28792", "mw": 365.52 }, { "smiles": "CC1=C(C(=O)NC1=O)C", "cid": 28793, "name": "Compound_28793", "mw": 125.13 }, { "smiles": "C1CCC(CC1)N=C(N)NC2=CC(=C(C=C2)Cl)Cl", "cid": 28794, "name": "Compound_28794", "mw": 286.21 }, { "smiles": "CCN=C(N)NC1=CC(=C(C=C1)Cl)Cl", "cid": 28795, "name": "Compound_28795", "mw": 232.11 }, { "smiles": "CNC(=NC)NC1=CC(=C(C=C1)Cl)Cl", "cid": 28796, "name": "Compound_28796", "mw": 232.11 }, { "smiles": "CCCNC(=NCCC)NC1=CC(=C(C=C1)Cl)Cl", "cid": 28797, "name": "Compound_28797", "mw": 288.22 }, { "smiles": "CC(C)NC(=NC(C)C)NC1=CC(=C(C=C1)Cl)Cl", "cid": 28798, "name": "Compound_28798", "mw": 288.22 }, { "smiles": "C1=CC=C(C=C1)CN=C(N)NC2=CC(=C(C=C2)Cl)Cl", "cid": 28799, "name": "Compound_28799", "mw": 294.18 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OCC2CCCN2C", "cid": 28800, "name": "Compound_28800", "mw": 282.77 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OCC2CCCN2C", "cid": 28801, "name": "Compound_28801", "mw": 262.35 }, { "smiles": "CCOC1=CC(=C(C=C1)OCC)C(C(C)NC(C)C)O", "cid": 28802, "name": "Compound_28802", "mw": 281.4 }, { "smiles": "C=CC(=O)OCCOCCOCCOCCOC(=O)C=C", "cid": 28803, "name": "Compound_28803", "mw": 302.32 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C3CCCCC3", "cid": 28804, "name": "Compound_28804", "mw": 362.47 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)CC3=CC=CC=C3.Cl.Cl", "cid": 28805, "name": "Compound_28805", "mw": 457.4 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)CC3=CC=CC=C3", "cid": 28806, "name": "Compound_28806", "mw": 384.48 }, { "smiles": "CC=CC(=O)NC1=CC(=CC=C1)OC(=O)NC(C)(C)C", "cid": 28807, "name": "Compound_28807", "mw": 276.34 }, { "smiles": "CC(C)CC(=O)CC(C)C1CCC(=CC1)C(=O)O", "cid": 28809, "name": "Compound_28809", "mw": 252.35 }, { "smiles": "C1=CC=C(C(=C1)CO)Cl", "cid": 28810, "name": "Compound_28810", "mw": 142.58 }, { "smiles": "C1=CC(=CC=C1CC(C#N)Cl)Cl", "cid": 28811, "name": "Compound_28811", "mw": 200.07 }, { "smiles": "CCC1=C(C=C(C(=C1)C)C)C", "cid": 28812, "name": "Compound_28812", "mw": 148.25 }, { "smiles": "CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C", "cid": 28813, "name": "Compound_28813", "mw": 278.35 }, { "smiles": "CC(C)N1C(=O)NC(=O)N1C(C)C", "cid": 28815, "name": "Compound_28815", "mw": 185.23 }, { "smiles": "CCCCCCOC(=O)OC1=CC=CC=C1C(=O)O", "cid": 28816, "name": "Compound_28816", "mw": 266.29 }, { "smiles": "CC(C#C)O[Si](C)(C)C", "cid": 28817, "name": "Compound_28817", "mw": 142.27 }, { "smiles": "CC1=CC2=C(C(=C1)C(C)(C)C)OC(=O)C=C2C", "cid": 28818, "name": "Compound_28818", "mw": 230.31 }, { "smiles": "C[Si](C)(CC[NH3+])C1=CC=CC=C1.[Cl-]", "cid": 28819, "name": "Compound_28819", "mw": 215.8 }, { "smiles": "C[Si](C)(CCN)C1=CC=CC=C1", "cid": 28820, "name": "Compound_28820", "mw": 179.34 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])[Se]CC(=O)O", "cid": 28821, "name": "Compound_28821", "mw": 260.11 }, { "smiles": "CN(C)CCOC1C2=C(C=CC3=CC=CC=C13)N=CC=C2", "cid": 28822, "name": "Compound_28822", "mw": 280.37 }, { "smiles": "CN(C)CCOC1C2=C(CCC3=CC=CC=C13)N=CC=C2", "cid": 28823, "name": "Compound_28823", "mw": 282.39 }, { "smiles": "C1CC2=C(C=CC=N2)C(C3=CC=CC=C31)O", "cid": 28824, "name": "Compound_28824", "mw": 211.26 }, { "smiles": "CC1=C(C(=NC(=N1)S(=O)(=O)C)Cl)Cl", "cid": 28827, "name": "Compound_28827", "mw": 241.1 }, { "smiles": "C1CCC2=C(CC1)N(C3=CC=CC=C23)CC[NH+]4CCCCC4.[Cl-]", "cid": 28828, "name": "Compound_28828", "mw": 332.92 }, { "smiles": "C1CCC2=C(CC1)N(C3=CC=CC=C23)CCN4CCCCC4", "cid": 28829, "name": "Compound_28829", "mw": 296.46 }, { "smiles": "C1CCC2=C(CC1)N(C3=CC=CC=C23)CCC[NH3+].[Cl-]", "cid": 28830, "name": "Compound_28830", "mw": 278.83 }, { "smiles": "C1CCC2=C(CC1)N(C3=CC=CC=C23)CCCN", "cid": 28831, "name": "Compound_28831", "mw": 242.37 }, { "smiles": "CC1(CCCC2(C1CCC3(C2CCC(O3)(C)C=O)C)C)CO", "cid": 28832, "name": "Compound_28832", "mw": 308.46 }, { "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C1=CC=CC=C1)O[Si](C)(C)C", "cid": 28833, "name": "Compound_28833", "mw": 372.76 }, { "smiles": "C1CN1CC(C2=CC=CC=C2)O", "cid": 28834, "name": "Compound_28834", "mw": 163.22 }, { "smiles": "CCOC(=O)C(CC#C)C(=O)OCC", "cid": 28835, "name": "Compound_28835", "mw": 198.22 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl", "cid": 28837, "name": "Compound_28837", "mw": 334.07 }, { "smiles": "C[Si](C)(C)O[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C", "cid": 28838, "name": "Compound_28838", "mw": 310.69 }, { "smiles": "C1CCN(C1)CN2C3=C(C=CC(=C3)Cl)OC2=O", "cid": 28839, "name": "Compound_28839", "mw": 252.7 }, { "smiles": "C1=CC2=C(C=C1Cl)N(C(=O)O2)CO", "cid": 28840, "name": "Compound_28840", "mw": 199.59 }, { "smiles": "CCN(CC)CCN1C2=C(CCCCC2)C3=CC=CC=C31", "cid": 28842, "name": "Compound_28842", "mw": 284.45 }, { "smiles": "CC1=CC=C(C=C1)C(C(Cl)(Cl)Cl)O", "cid": 28843, "name": "Compound_28843", "mw": 239.53 }, { "smiles": "CN(C)CC1COC(O1)CCC2OCC(O2)CN(C)C", "cid": 28844, "name": "Compound_28844", "mw": 288.39 }, { "smiles": "CC1CCC(=C(C)C)C1CN(C)C", "cid": 28845, "name": "Compound_28845", "mw": 181.32 }, { "smiles": "C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[NH+]2[C@@H]1CCC2)O)O.[Cl-]", "cid": 28846, "name": "Compound_28846", "mw": 319.83 }, { "smiles": "C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@@H]1CCC2)O)O", "cid": 28847, "name": "Compound_28847", "mw": 283.37 }, { "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NCC(=O)COC", "cid": 28848, "name": "Compound_28848", "mw": 281.31 }, { "smiles": "CC(C)OC1=CC=CC=C1OC(=O)N(C)C(=O)CSC", "cid": 28849, "name": "Compound_28849", "mw": 297.38 }, { "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)NCC(=O)CCl", "cid": 28850, "name": "Compound_28850", "mw": 269.73 }, { "smiles": "CCC(C(=O)O)OC1=C(C=C(C=C1)Cl)NC(=O)C2=CC(=CC=C2)C(F)(F)F", "cid": 28851, "name": "Compound_28851", "mw": 401.77 }, { "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)OC", "cid": 28852, "name": "Compound_28852", "mw": 252.18 }, { "smiles": "CCOC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C", "cid": 28853, "name": "Compound_28853", "mw": 266.21 }, { "smiles": "CCOC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C3=CC=CC=C3", "cid": 28854, "name": "Compound_28854", "mw": 328.28 }, { "smiles": "CC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C3=CC=CC=C3", "cid": 28855, "name": "Compound_28855", "mw": 298.25 }, { "smiles": "C[Si]1(O[Si](O[Si](O1)(C)C2=CC=CC=C2)(C)C)C", "cid": 28856, "name": "Compound_28856", "mw": 284.54 }, { "smiles": "C[Si]1(CC[Si](O1)(C)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 28857, "name": "Compound_28857", "mw": 284.51 }, { "smiles": "C1=CC(=CC=C1C2=NC(=CS2)CC(=O)O)Cl", "cid": 28858, "name": "Compound_28858", "mw": 253.71 }, { "smiles": "CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)CC(=O)O", "cid": 28859, "name": "Compound_28859", "mw": 267.74 }, { "smiles": "CC(COC(=O)C=C)([N+](=O)[O-])[N+](=O)[O-]", "cid": 28860, "name": "Compound_28860", "mw": 204.14 }, { "smiles": "CC1CCC(C1(C)C)C(=O)C", "cid": 28861, "name": "Compound_28861", "mw": 154.25 }, { "smiles": "CCN(CC)C(=O)N[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C", "cid": 28864, "name": "Compound_28864", "mw": 338.46 }, { "smiles": "C(CCl)S(=O)(=O)O", "cid": 28865, "name": "Compound_28865", "mw": 144.58 }, { "smiles": "C1=CC=C(C=C1)P(=O)(O)[O-].C1=COC(=C1)C[NH3+]", "cid": 28866, "name": "Compound_28866", "mw": 255.21 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OC2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4", "cid": 28867, "name": "Compound_28867", "mw": 480.9 }, { "smiles": "C[NH+](C)C1CCC=CC2=C1CCCC2.[Cl-]", "cid": 28869, "name": "Compound_28869", "mw": 227.78 }, { "smiles": "CN(C)C1CCC=CC2=C1CCCC2", "cid": 28870, "name": "Compound_28870", "mw": 191.32 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Cl", "cid": 28871, "name": "Compound_28871", "mw": 329.81 }, { "smiles": "C[NH+](C)CCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31.[Cl-]", "cid": 28873, "name": "Compound_28873", "mw": 328.84 }, { "smiles": "CN(C)CCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31", "cid": 28874, "name": "Compound_28874", "mw": 292.38 }, { "smiles": "C[NH2+]CCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31.[Cl-]", "cid": 28875, "name": "Compound_28875", "mw": 314.82 }, { "smiles": "CNCCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31", "cid": 28876, "name": "Compound_28876", "mw": 278.36 }, { "smiles": "CCC1(CC(=O)C(O1)(C)CC)C", "cid": 28877, "name": "Compound_28877", "mw": 170.25 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)OCOC", "cid": 28878, "name": "Compound_28878", "mw": 211.22 }, { "smiles": "CCOC(CN=CC1=C(C2=C(C(=C1)C)NC3=CC=CC=C32)C)OCC", "cid": 28879, "name": "Compound_28879", "mw": 338.45 }, { "smiles": "C[Si](C)(C)CC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C", "cid": 28880, "name": "Compound_28880", "mw": 322.75 }, { "smiles": "CC(C[NH3+])C1=CC2=CC=CC=C2C=C1.[Cl-]", "cid": 28881, "name": "Compound_28881", "mw": 221.73 }, { "smiles": "CC(CN)C1=CC2=CC=CC=C2C=C1", "cid": 28882, "name": "Compound_28882", "mw": 185.27 }, { "smiles": "CC1=C(C(=CC=C1)C)N(CCCN(C)C)C(=O)C=CC2=CC=CC=C2", "cid": 28883, "name": "Compound_28883", "mw": 336.48 }, { "smiles": "CCCCCCC1=CC(=C(C=C1)O)CNC2=CC=CC=C2O", "cid": 28884, "name": "Compound_28884", "mw": 299.41 }, { "smiles": "CC1=C(C(=CC=C1)C)N(CCN2CCOCC2)C(=O)CC3=CC=CC=C3", "cid": 28885, "name": "Compound_28885", "mw": 352.48 }, { "smiles": "CC1=C(C(=CC=C1)C)N(CCN2CCCCC2)C(=O)CC3=CC=CC=C3", "cid": 28886, "name": "Compound_28886", "mw": 350.51 }, { "smiles": "CC1=C(C(=CC=C1)C)N(CCN2CCCC2)C(=O)CC3=CC=CC=C3", "cid": 28887, "name": "Compound_28887", "mw": 336.48 }, { "smiles": "CCN(CC)CCCN(C1=C(C=CC=C1C)C)C(=O)CC2=CC=CC=C2", "cid": 28888, "name": "Compound_28888", "mw": 352.52 }, { "smiles": "CC1=C(C(=CC=C1)C)N(CCCN(C)C)C(=O)CC2=CC=CC=C2", "cid": 28889, "name": "Compound_28889", "mw": 324.47 }, { "smiles": "CC1=C(C(=CC=C1)C)N(C(C)CN(C)C)C(=O)CC2=CC=CC=C2", "cid": 28890, "name": "Compound_28890", "mw": 324.47 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)OCCOCCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 28891, "name": "Compound_28891", "mw": 499.56 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)OCCOCCN(CC)CC", "cid": 28892, "name": "Compound_28892", "mw": 307.43 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(C[NH3+])O.[Cl-]", "cid": 28893, "name": "Compound_28893", "mw": 263.72 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(CN)O", "cid": 28894, "name": "Compound_28894", "mw": 227.26 }, { "smiles": "CC1=C(C(=NS1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O", "cid": 28896, "name": "Compound_28896", "mw": 486.4 }, { "smiles": "CC(C1C2=C(C(=O)C[C@]1(C)O)C(=O)C3=C(C2=O)C=CC(=C3O)C4=C(C5=C(C=C4)C(=O)C6=C(C5=O)C(=O)C[C@](C6C(C)OC(=O)C)(C)O)O)OC(=O)C", "cid": 28897, "name": "Compound_28897", "mw": 714.68 }, { "smiles": "C[N+](C)(C)CCSC(=[NH2+])N.[Br-].[Br-]", "cid": 28898, "name": "Compound_28898", "mw": 323.1 }, { "smiles": "C[N+](C)(C)CCSC1=NCC[NH2+]1.[Br-].[Br-]", "cid": 28900, "name": "Compound_28900", "mw": 349.14 }, { "smiles": "C[N+](C)(C)CCSC1=[NH+]C2=CC=CC=C2N1.[Br-].[Br-]", "cid": 28902, "name": "Compound_28902", "mw": 397.18 }, { "smiles": "CCSC1=NS(=O)(=O)CS1", "cid": 28904, "name": "Compound_28904", "mw": 197.31 }, { "smiles": "CCC1=NC=C(N=C1CC)C", "cid": 28905, "name": "Compound_28905", "mw": 150.22 }, { "smiles": "CCC1=CN=C(C(=N1)CC)C", "cid": 28906, "name": "Compound_28906", "mw": 150.22 }, { "smiles": "CC[NH+](CC)CCSC1=[NH+]C2=CC=CC=C2N1.[Br-].[Br-]", "cid": 28908, "name": "Compound_28908", "mw": 411.21 }, { "smiles": "CCN(CC)CCSC1=NC2=CC=CC=C2N1", "cid": 28909, "name": "Compound_28909", "mw": 249.38 }, { "smiles": "CCCCCCCCCCCCCC[N+](CC)(CC)CC.[Br-]", "cid": 28910, "name": "Compound_28910", "mw": 378.48 }, { "smiles": "C1CCN(C1)C(=O)C2=CC3=CC=CC=C3OC2=O", "cid": 28912, "name": "Compound_28912", "mw": 243.26 }, { "smiles": "C1CCN(CC1)C(=O)C2=CC3=CC=CC=C3OC2=O", "cid": 28913, "name": "Compound_28913", "mw": 257.29 }, { "smiles": "C1COCCN1C(=O)C2=CC3=CC=CC=C3OC2=O", "cid": 28914, "name": "Compound_28914", "mw": 259.26 }, { "smiles": "C1CCN(CC1)C(=O)CC2=CC3=CC=CC=C3OC2=O", "cid": 28915, "name": "Compound_28915", "mw": 271.32 }, { "smiles": "C1COCCN1C(=O)CC2=CC3=CC=CC=C3OC2=O", "cid": 28916, "name": "Compound_28916", "mw": 273.29 }, { "smiles": "C1CCN(C1)C(=O)C2=CC3=C(C=CC(=C3)N)OC2=O", "cid": 28917, "name": "Compound_28917", "mw": 258.28 }, { "smiles": "C1CCN(CC1)C(=O)C2=CC3=C(C=CC(=C3)N)OC2=O", "cid": 28918, "name": "Compound_28918", "mw": 272.3 }, { "smiles": "C1COCCN1C(=O)C2=CC3=C(C=CC(=C3)N)OC2=O", "cid": 28919, "name": "Compound_28919", "mw": 274.28 }, { "smiles": "C1CCN(C1)C(=O)CC2=CC3=C(C=CC(=C3)N)OC2=O", "cid": 28920, "name": "Compound_28920", "mw": 272.3 }, { "smiles": "C1CCN(CC1)C(=O)CC2=CC3=C(C=CC(=C3)N)OC2=O", "cid": 28921, "name": "Compound_28921", "mw": 286.33 }, { "smiles": "CCN(CC)C(=O)C1=CC2=CC=CC=C2OC1=O", "cid": 28922, "name": "Compound_28922", "mw": 245.28 }, { "smiles": "CC1=CC(=CC=C1)C2C3=CC=CC=C3C4=CC=CC=C24", "cid": 28923, "name": "Compound_28923", "mw": 256.35 }, { "smiles": "CC1=CC=C(C=C1)C2C3=CC=CC=C3C4=CC=CC=C24", "cid": 28924, "name": "Compound_28924", "mw": 256.35 }, { "smiles": "C[Si](C)(C)N1C=CN=C1", "cid": 28925, "name": "Compound_28925", "mw": 140.26 }, { "smiles": "C#CCN(CC#C)C1=CC=CC=C1", "cid": 28926, "name": "Compound_28926", "mw": 169.23 }, { "smiles": "CCCCC1C(=O)NC(=O)N(C1=O)C2=CC=CC=C2", "cid": 28927, "name": "Compound_28927", "mw": 260.29 }, { "smiles": "CC(C)(C)[Si](C)(C)Cl", "cid": 28928, "name": "Compound_28928", "mw": 150.72 }, { "smiles": "CCNC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 28929, "name": "Compound_28929", "mw": 240.31 }, { "smiles": "CC1(C2CCC1C(=C)C2)C", "cid": 28930, "name": "Compound_28930", "mw": 136.24 }, { "smiles": "C1CCN(CC1)CCC2OC(=O)C(O2)(C3=CC=CC=C3)C4=CC=CC=C4.Cl", "cid": 28931, "name": "Compound_28931", "mw": 387.91 }, { "smiles": "C1CCN(CC1)CCC2OC(=O)C(O2)(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 28932, "name": "Compound_28932", "mw": 351.45 }, { "smiles": "CN(C)N1C2=CC=CC=C2C(C1=O)(CCN)C3=CC=CC=C3", "cid": 28933, "name": "Compound_28933", "mw": 295.39 }, { "smiles": "C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)OC)N", "cid": 28934, "name": "Compound_28934", "mw": 225.24 }, { "smiles": "COP(=S)(OC)OC1=CC(=C(C=C1Cl)I)Cl", "cid": 28935, "name": "Compound_28935", "mw": 413.0 }, { "smiles": "CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O", "cid": 28936, "name": "Compound_28936", "mw": 428.12 }, { "smiles": "CCCCC=CCCO", "cid": 28937, "name": "Compound_28937", "mw": 128.21 }, { "smiles": "C1CCN(C1)C(=O)CC2=CC3=CC=CC=C3OC2=O", "cid": 28938, "name": "Compound_28938", "mw": 257.29 }, { "smiles": "CCCCCCCCCCCC[N+](CC)(CC)CC.[Br-]", "cid": 28939, "name": "Compound_28939", "mw": 350.43 }, { "smiles": "CNC(=O)OC1=CC=CC=C1C(COC)C=C", "cid": 28941, "name": "Compound_28941", "mw": 235.28 }, { "smiles": "CC(=O)NC1=CC=C(C(=O)C=C1)NC", "cid": 28942, "name": "Compound_28942", "mw": 192.22 }, { "smiles": "CCNC1=CC=C(C=CC1=O)NC(=O)C", "cid": 28943, "name": "Compound_28943", "mw": 206.24 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=C(C(=O)C=C1)NC(=O)CN(CC)CC", "cid": 28944, "name": "Compound_28944", "mw": 362.47 }, { "smiles": "C1CC[NH+](CC1)CCOC(=O)CC[NH2+]C2=CC=CC=CC2=O.[Cl-].[Cl-]", "cid": 28945, "name": "Compound_28945", "mw": 377.31 }, { "smiles": "C1CCN(CC1)CCOC(=O)CCNC2=CC=CC=CC2=O", "cid": 28946, "name": "Compound_28946", "mw": 304.39 }, { "smiles": "CCOC(=O)NC1=CC=CC=CC1=O", "cid": 28947, "name": "Compound_28947", "mw": 193.2 }, { "smiles": "CC[NH+](CC)CC[NH2+]C1=CC=CC=CC1=O.[Cl-].[Cl-]", "cid": 28948, "name": "Compound_28948", "mw": 293.24 }, { "smiles": "CCN(CC)CCNC1=CC=CC=CC1=O", "cid": 28949, "name": "Compound_28949", "mw": 220.32 }, { "smiles": "CC(C)[NH+](CC[NH2+]C1=CC=CC=CC1=O)C(C)C.[Cl-].[Cl-]", "cid": 28950, "name": "Compound_28950", "mw": 321.29 }, { "smiles": "CC(C)N(CCNC1=CC=CC=CC1=O)C(C)C", "cid": 28951, "name": "Compound_28951", "mw": 248.37 }, { "smiles": "C1COCC[NH+]1CC[NH2+]C2=CC=CC=CC2=O.[Cl-].[Cl-]", "cid": 28952, "name": "Compound_28952", "mw": 307.22 }, { "smiles": "C1COCCN1CCNC2=CC=CC=CC2=O", "cid": 28953, "name": "Compound_28953", "mw": 234.3 }, { "smiles": "C1CC[NH+](CC1)CC[NH2+]C2=CC=CC=CC2=O.[Cl-].[Cl-]", "cid": 28954, "name": "Compound_28954", "mw": 305.25 }, { "smiles": "C1CCN(CC1)CCNC2=CC=CC=CC2=O", "cid": 28955, "name": "Compound_28955", "mw": 232.33 }, { "smiles": "C[NH+](C)CCC[NH2+]C1=CC=CC=CC1=O.[Cl-].[Cl-]", "cid": 28956, "name": "Compound_28956", "mw": 279.21 }, { "smiles": "CN(C)CCCNC1=CC=CC=CC1=O", "cid": 28957, "name": "Compound_28957", "mw": 206.29 }, { "smiles": "CC(=O)NC1=CC=C(C(=O)C=C1)NCCN2CCOCC2", "cid": 28958, "name": "Compound_28958", "mw": 291.35 }, { "smiles": "CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@@]4(C(C5[C@]6([C@@]([C@@H](C(=N6)C(=C7[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O", "cid": 28960, "name": "Compound_28960", "mw": 1272.45 }, { "smiles": "C(=O)NC=O", "cid": 28961, "name": "Compound_28961", "mw": 73.05 }, { "smiles": "CCCCC#CCC#CCCCCCCCCC(=O)OC", "cid": 28962, "name": "Compound_28962", "mw": 290.45 }, { "smiles": "C=CCC#CCCCCCCCCCCCCCO", "cid": 28963, "name": "Compound_28963", "mw": 264.45 }, { "smiles": "COC1=NC(=NC(=N1)C2=CC=CC=C2)OC", "cid": 28964, "name": "Compound_28964", "mw": 217.23 }, { "smiles": "CCC(C)CCC(=O)C", "cid": 28965, "name": "Compound_28965", "mw": 128.21 }, { "smiles": "C1C2CC3(CC1CC(C2)(C3)N)C45CC6CC(C4)CC(C6)(C5)N", "cid": 28966, "name": "Compound_28966", "mw": 300.49 }, { "smiles": "CNC12CC3CC(C1)CC(C3)(C2)C45CC6CC(C4)CC(C6)(C5)NC", "cid": 28967, "name": "Compound_28967", "mw": 328.54 }, { "smiles": "CCC1=CC=C(C=C1)C(=O)C2=CC=CC=C2", "cid": 28968, "name": "Compound_28968", "mw": 210.28 }, { "smiles": "C1=C(C=C(C=C1CCCl)CCCl)CCCl", "cid": 28969, "name": "Compound_28969", "mw": 265.61 }, { "smiles": "C1CC(C1C[NH3+])C[NH3+].C(C(=O)[O-])Cl.C(C(=O)[O-])Cl", "cid": 28970, "name": "Compound_28970", "mw": 303.19 }, { "smiles": "C1CC(C1CN)CN", "cid": 28971, "name": "Compound_28971", "mw": 114.19 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC)C)CC[NH+](C)C.[Cl-]", "cid": 28972, "name": "Compound_28972", "mw": 340.85 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC)C)CCN(C)C", "cid": 28973, "name": "Compound_28973", "mw": 304.39 }, { "smiles": "CC[NH+](CC)CCN1C(=C(C2=C1C=CC(=C2)OC)C(=O)OCC)C.[Cl-]", "cid": 28974, "name": "Compound_28974", "mw": 368.91 }, { "smiles": "CCN(CC)CCN1C(=C(C2=C1C=CC(=C2)OC)C(=O)OCC)C", "cid": 28975, "name": "Compound_28975", "mw": 332.44 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC)C3=CC=CC=C3)C.[Cl-]", "cid": 28976, "name": "Compound_28976", "mw": 416.95 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC)C3=CC=CC=C3)C", "cid": 28977, "name": "Compound_28977", "mw": 380.49 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC)C3=CC=C(C=C3)C)C.[Cl-]", "cid": 28978, "name": "Compound_28978", "mw": 430.98 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC)C3=CC=C(C=C3)C)C", "cid": 28979, "name": "Compound_28979", "mw": 394.52 }, { "smiles": "CC[NH+](CC)CCOC1=CC2=C(C=C1)N(C(=C2C(=O)OCC)C)C.[Cl-]", "cid": 28980, "name": "Compound_28980", "mw": 368.91 }, { "smiles": "CCN(CC)CCOC1=CC2=C(C=C1)N(C(=C2C(=O)OCC)C)C", "cid": 28981, "name": "Compound_28981", "mw": 332.44 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC[NH+](C)C)C)C.[Cl-]", "cid": 28982, "name": "Compound_28982", "mw": 340.85 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCCN(C)C)C)C", "cid": 28983, "name": "Compound_28983", "mw": 304.39 }, { "smiles": "CC[NH+](CC)CCOC1=CC2=C(C=C1)N(C(=C2C(=O)OCC)C)C3=CC=CC=C3C.[Cl-]", "cid": 28984, "name": "Compound_28984", "mw": 445.0 }, { "smiles": "CCN(CC)CCOC1=CC2=C(C=C1)N(C(=C2C(=O)OCC)C)C3=CC=CC=C3C", "cid": 28985, "name": "Compound_28985", "mw": 408.54 }, { "smiles": "CC[NH+](CC)CCOC1=CC2=C(C=C1)N(C(=C2C(=O)C)C)C3=CC=C(C=C3)C.[Cl-]", "cid": 28986, "name": "Compound_28986", "mw": 414.98 }, { "smiles": "CCN(CC)CCOC1=CC2=C(C=C1)N(C(=C2C(=O)C)C)C3=CC=C(C=C3)C", "cid": 28987, "name": "Compound_28987", "mw": 378.52 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCC[NH3+].[Cl-]", "cid": 28988, "name": "Compound_28988", "mw": 210.71 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCCN", "cid": 28989, "name": "Compound_28989", "mw": 174.25 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCCC[NH3+].[Cl-]", "cid": 28990, "name": "Compound_28990", "mw": 224.73 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCCCN", "cid": 28991, "name": "Compound_28991", "mw": 188.27 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)NNC2=NC(=NC(=N2)Cl)Cl", "cid": 28992, "name": "Compound_28992", "mw": 320.16 }, { "smiles": "C(CS)[NH2+]CC(C(C[NH2+]CCS)O)O.[Cl-].[Cl-]", "cid": 28993, "name": "Compound_28993", "mw": 313.32 }, { "smiles": "C(CS)NCC(C(CNCCS)O)O", "cid": 28994, "name": "Compound_28994", "mw": 240.39 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)OC2=NC(=NC(=N2)Cl)Cl", "cid": 28995, "name": "Compound_28995", "mw": 310.95 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3CC2", "cid": 28996, "name": "Compound_28996", "mw": 237.3 }, { "smiles": "COC1=C(C(=C(C(=C1)C=O)Cl)Cl)O", "cid": 28998, "name": "Compound_28998", "mw": 221.04 }, { "smiles": "CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC", "cid": 28999, "name": "Compound_28999", "mw": 446.63 }, { "smiles": "COC1=C(C=C(C(=C1)C=O)Cl)O", "cid": 29000, "name": "Compound_29000", "mw": 186.59 }, { "smiles": "CCCCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCC.[Cl-].[Cl-]", "cid": 29002, "name": "Compound_29002", "mw": 754.07 }, { "smiles": "CCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC.[Cl-].[Cl-]", "cid": 29004, "name": "Compound_29004", "mw": 810.17 }, { "smiles": "CCOC(=O)C1=CC=CC=C1N=NC2=CC=CC=C2", "cid": 29006, "name": "Compound_29006", "mw": 254.29 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)OCOCC#C", "cid": 29007, "name": "Compound_29007", "mw": 235.24 }, { "smiles": "CCCCCCCCCCCCCCCCCCC(=O)OCC", "cid": 29008, "name": "Compound_29008", "mw": 326.56 }, { "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)OCC", "cid": 29009, "name": "Compound_29009", "mw": 340.59 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC", "cid": 29010, "name": "Compound_29010", "mw": 382.67 }, { "smiles": "C1=CC(=CC=C1CO)I", "cid": 29012, "name": "Compound_29012", "mw": 234.04 }, { "smiles": "C1=CC(=C(C=C1Br)Cl)Cl", "cid": 29013, "name": "Compound_29013", "mw": 225.9 }, { "smiles": "CCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCC.[Cl-].[Cl-]", "cid": 29014, "name": "Compound_29014", "mw": 613.8 }, { "smiles": "CCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCC.[Cl-].[Cl-]", "cid": 29016, "name": "Compound_29016", "mw": 641.85 }, { "smiles": "CCN(CC)C(=O)SCC(=C)Cl", "cid": 29018, "name": "Compound_29018", "mw": 207.73 }, { "smiles": "C[C@@H]1CC2C3C[C@@H](C4=CC(=O)C=CC4([C@]3(C(CC2([C@]1(C(=O)CO)O)C)Cl)Cl)C)F", "cid": 29019, "name": "Compound_29019", "mw": 445.36 }, { "smiles": "CC[Si](C)(CC)C=C", "cid": 29020, "name": "Compound_29020", "mw": 128.29 }, { "smiles": "CC1=C(C=CC(=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 29021, "name": "Compound_29021", "mw": 227.13 }, { "smiles": "CCCC=CCCC(=O)O", "cid": 29022, "name": "Compound_29022", "mw": 142.2 }, { "smiles": "CC(CCCC#N)N", "cid": 29023, "name": "Compound_29023", "mw": 112.18 }, { "smiles": "CCOC(=O)C(=C(C)C1=CC=CC=C1)C#N", "cid": 29024, "name": "Compound_29024", "mw": 215.25 }, { "smiles": "CC1=CC(=O)C2CC1C2(C)C", "cid": 29025, "name": "Compound_29025", "mw": 150.22 }, { "smiles": "C1CC2CCC1CN(C2)C(=O)CI", "cid": 29026, "name": "Compound_29026", "mw": 293.15 }, { "smiles": "CCCCCNC(=O)SC1=CC=CC=C1", "cid": 29027, "name": "Compound_29027", "mw": 223.34 }, { "smiles": "CNC(=O)OC1=CC=CC=C1OC(=O)NC", "cid": 29028, "name": "Compound_29028", "mw": 224.22 }, { "smiles": "CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl", "cid": 29029, "name": "Compound_29029", "mw": 424.99 }, { "smiles": "C1=CC=C(C=C1)CCCC=O", "cid": 29030, "name": "Compound_29030", "mw": 148.2 }, { "smiles": "CC(C(CCl)Cl)Cl", "cid": 29031, "name": "Compound_29031", "mw": 161.46 }, { "smiles": "CC(CC1=CC=CC=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 29032, "name": "Compound_29032", "mw": 329.4 }, { "smiles": "CC(=O)N(C)CC#C", "cid": 29033, "name": "Compound_29033", "mw": 111.14 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4C(=O)CCl)N", "cid": 29034, "name": "Compound_29034", "mw": 410.81 }, { "smiles": "CCOC1=NC(=NC(=N1)Cl)Cl", "cid": 29035, "name": "Compound_29035", "mw": 194.02 }, { "smiles": "CCCC(C)CCCC(C)CCCC(C)CCCC(C)C", "cid": 29036, "name": "Compound_29036", "mw": 296.58 }, { "smiles": "CC1=CC(=C(C(=C1C)C(=O)O)C)Cl", "cid": 29037, "name": "Compound_29037", "mw": 198.65 }, { "smiles": "CC1=CC(=C(C(=C1C)C(=O)O)Cl)C", "cid": 29038, "name": "Compound_29038", "mw": 198.65 }, { "smiles": "CC1=C(C(=C(C=C1C(C)C)C(C)C)C)C(=O)O", "cid": 29039, "name": "Compound_29039", "mw": 234.34 }, { "smiles": "CCN1C(=CC=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)SC5=C1C6=CC=CC=C6C=C5.[I-]", "cid": 29040, "name": "Compound_29040", "mw": 592.57 }, { "smiles": "C1=CC=C(C=C1)C=C(C=O)Cl", "cid": 29042, "name": "Compound_29042", "mw": 166.61 }, { "smiles": "CCCCCCCCCCSCCCSCCCCCCCCCC", "cid": 29043, "name": "Compound_29043", "mw": 388.77 }, { "smiles": "CCSCCOC=C", "cid": 29044, "name": "Compound_29044", "mw": 132.23 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N", "cid": 29045, "name": "Compound_29045", "mw": 269.31 }, { "smiles": "CN1CCCCC1COC2C3=C(CCC4=CC=CC=C24)N=CC=C3", "cid": 29046, "name": "Compound_29046", "mw": 322.45 }, { "smiles": "CN(C)C1=CC=C(C2=[N+](ON=C12)[O-])[N+](=O)[O-]", "cid": 29047, "name": "Compound_29047", "mw": 224.18 }, { "smiles": "C1=CC=C(C=C1)SC2=CC=C(C3=NO[N+](=C23)[O-])[N+](=O)[O-]", "cid": 29048, "name": "Compound_29048", "mw": 289.27 }, { "smiles": "CC1=C(C2=NO[N+](=C2C=C1)[O-])[N+](=O)[O-]", "cid": 29049, "name": "Compound_29049", "mw": 195.13 }, { "smiles": "C1=C(C2=NO[N+](=C2C(=C1)Cl)[O-])[N+](=O)[O-]", "cid": 29050, "name": "Compound_29050", "mw": 215.55 }, { "smiles": "C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@H]([C@@H](C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O", "cid": 29051, "name": "Compound_29051", "mw": 1085.16 }, { "smiles": "COC1=CC2=C(C=C1)OCC=C2", "cid": 29052, "name": "Compound_29052", "mw": 162.19 }, { "smiles": "C1C2CC3(CC1CC(C2)(C3)N)C45CC6CC(C4)CC(C6)(C5)N.Cl.Cl", "cid": 29053, "name": "Compound_29053", "mw": 373.41 }, { "smiles": "CNC12CC3CC(C1)CC(C3)(C2)C45CC6CC(C4)CC(C6)(C5)NC.Cl.Cl", "cid": 29054, "name": "Compound_29054", "mw": 401.47 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC)C)C.[Cl-]", "cid": 29055, "name": "Compound_29055", "mw": 354.88 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC)C)C", "cid": 29056, "name": "Compound_29056", "mw": 318.42 }, { "smiles": "COC(=O)C1=CC(=O)C2=CC=CC=C2O1", "cid": 29057, "name": "Compound_29057", "mw": 204.18 }, { "smiles": "CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O", "cid": 29058, "name": "Compound_29058", "mw": 504.66 }, { "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C1=CC=CC=C1", "cid": 29059, "name": "Compound_29059", "mw": 298.61 }, { "smiles": "CCCCCC=CCO", "cid": 29060, "name": "Compound_29060", "mw": 128.21 }, { "smiles": "CCNN.Cl", "cid": 29061, "name": "Compound_29061", "mw": 96.56 }, { "smiles": "CCNN", "cid": 29062, "name": "Compound_29062", "mw": 60.1 }, { "smiles": "CC[Si](CC)(CC)OCCN", "cid": 29063, "name": "Compound_29063", "mw": 175.35 }, { "smiles": "CC1=C2C(=CC3=CC4=CC=CC=C4C=C3C2=CC=C1)C", "cid": 29064, "name": "Compound_29064", "mw": 256.35 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCC2=C[NH+]=CN2.[Cl-]", "cid": 29065, "name": "Compound_29065", "mw": 328.75 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCC2=CN=CN2", "cid": 29066, "name": "Compound_29066", "mw": 292.29 }, { "smiles": "C1=CC(=CC=C1C(=O)OCC2=C[NH+]=CN2)Cl.[Cl-]", "cid": 29067, "name": "Compound_29067", "mw": 273.12 }, { "smiles": "C1=CC(=CC=C1C(=O)OCC2=CN=CN2)Cl", "cid": 29068, "name": "Compound_29068", "mw": 236.66 }, { "smiles": "C1CN=C(C2=CC=CC=C21)COC3=CC=C(C=C3)Cl", "cid": 29069, "name": "Compound_29069", "mw": 271.75 }, { "smiles": "CN1CC[C@H]2[C@H](C1)CCCC2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 29070, "name": "Compound_29070", "mw": 363.45 }, { "smiles": "CN1CC[C@H]2[C@@H](C1)CCCC2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 29071, "name": "Compound_29071", "mw": 363.45 }, { "smiles": "CCCCCC[Hg]Br", "cid": 29072, "name": "Compound_29072", "mw": 365.66 }, { "smiles": "CC1=CCC2(CC1)C(=C)CCCC2(C)C", "cid": 29073, "name": "Compound_29073", "mw": 204.36 }, { "smiles": "CN(C)C1=CC=C(C=C1)C=C2C3=CC=CC=C3C4=C2C=C(C=C4)[N+](=O)[O-]", "cid": 29074, "name": "Compound_29074", "mw": 342.4 }, { "smiles": "CCCCCCCCCCCCCCCCCC=C", "cid": 29075, "name": "Compound_29075", "mw": 266.51 }, { "smiles": "CSC1=CC=CC=N1", "cid": 29076, "name": "Compound_29076", "mw": 125.2 }, { "smiles": "CC(C)S(=O)(=O)C1=CC=C(C=C1)C2=NCCC3=CC(=C(C=C32)OC)OC", "cid": 29077, "name": "Compound_29077", "mw": 373.47 }, { "smiles": "CC1=CC(=CC(=C1OC(=O)C)[N+](=O)[O-])[N+](=O)[O-]", "cid": 29079, "name": "Compound_29079", "mw": 240.17 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC3=C(C=C2)N=CS3", "cid": 29080, "name": "Compound_29080", "mw": 282.37 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC3=C(C=C2)SC=N3", "cid": 29081, "name": "Compound_29081", "mw": 282.37 }, { "smiles": "CCC(=O)NN1CC2=CC=CC=C2OC1=O", "cid": 29082, "name": "Compound_29082", "mw": 220.23 }, { "smiles": "C1C2=CC=CC=C2OC(=O)N1CC(=O)N", "cid": 29083, "name": "Compound_29083", "mw": 206.2 }, { "smiles": "CC1C2=CC=CC=C2OC(=O)N1CC(=O)N", "cid": 29084, "name": "Compound_29084", "mw": 220.23 }, { "smiles": "C1C2=CC=CC=C2OC(=S)N1CC(=O)N", "cid": 29085, "name": "Compound_29085", "mw": 222.27 }, { "smiles": "CC(CC1=CC=CC=C1)NC(=O)CC2=CC=C(C=C2)N(C)C", "cid": 29086, "name": "Compound_29086", "mw": 296.41 }, { "smiles": "C1=CC=C(C=C1)C2=C(OC(=N2)N(CCO)CCO)C3=CC=CC=C3", "cid": 29088, "name": "Compound_29088", "mw": 324.38 }, { "smiles": "C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl.C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O", "cid": 29089, "name": "Compound_29089", "mw": 897.77 }, { "smiles": "C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)[N+](=O)[O-])[O-])Br)Br)[N+](=O)[O-])C(=O)[O-].[Na+].[Na+]", "cid": 29090, "name": "Compound_29090", "mw": 624.06 }, { "smiles": "C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)[N+](=O)[O-])O)Br)Br)[N+](=O)[O-])C(=O)O", "cid": 29091, "name": "Compound_29091", "mw": 580.1 }, { "smiles": "CC1=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=CC1=[N+](C)C.[Cl-]", "cid": 29092, "name": "Compound_29092", "mw": 339.83 }, { "smiles": "CCN1C(=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)SC5=C1C6=CC=CC=C6C=C5.[I-]", "cid": 29094, "name": "Compound_29094", "mw": 566.53 }, { "smiles": "CC(CCCC(C)(C)O)C=C", "cid": 29096, "name": "Compound_29096", "mw": 156.27 }, { "smiles": "CC(CC#CC(C)(C)O)O", "cid": 29098, "name": "Compound_29098", "mw": 142.2 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)OCC[NH+](C)C.[Cl-]", "cid": 29099, "name": "Compound_29099", "mw": 319.88 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)OCCN(C)C", "cid": 29100, "name": "Compound_29100", "mw": 283.42 }, { "smiles": "CN1C=C(C2=C1C=CC=C2OP(=O)(O)O)CCN(C)C", "cid": 29101, "name": "Compound_29101", "mw": 298.28 }, { "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2Cl.[Cl-]", "cid": 29102, "name": "Compound_29102", "mw": 326.27 }, { "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2Cl", "cid": 29103, "name": "Compound_29103", "mw": 289.81 }, { "smiles": "C[NH+](C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl.[Cl-]", "cid": 29104, "name": "Compound_29104", "mw": 360.71 }, { "smiles": "CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl", "cid": 29105, "name": "Compound_29105", "mw": 324.25 }, { "smiles": "CC(C)NCC(C)CC1=CNC2=C1C=C(C=C2)OC", "cid": 29106, "name": "Compound_29106", "mw": 260.38 }, { "smiles": "CC(C)C(C1=CNC2=C1C=C(C=C2OC)OC)NC(C)C", "cid": 29107, "name": "Compound_29107", "mw": 290.41 }, { "smiles": "C(C(C(Cl)Cl)Cl)Cl", "cid": 29108, "name": "Compound_29108", "mw": 181.88 }, { "smiles": "C1C(=O)NC2=C(S1)N=CC=C2", "cid": 29110, "name": "Compound_29110", "mw": 166.21 }, { "smiles": "CCCCCCCCCCOC1=C(C=C2C(=C1)C(=O)C(=CN2)C(=O)OCC)OCC", "cid": 29112, "name": "Compound_29112", "mw": 417.55 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C4=CC=CC=C4C(=O)C3=O", "cid": 29113, "name": "Compound_29113", "mw": 258.28 }, { "smiles": "CC(=O)[O-].C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)NC=C3CC[NH3+]", "cid": 29114, "name": "Compound_29114", "mw": 340.38 }, { "smiles": "C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)NC=C3CCN", "cid": 29115, "name": "Compound_29115", "mw": 280.33 }, { "smiles": "CCCCC=CC(C)(C)O", "cid": 29116, "name": "Compound_29116", "mw": 142.24 }, { "smiles": "CCCCC1=CC=C(C=C1)S(=O)(=O)O", "cid": 29117, "name": "Compound_29117", "mw": 214.29 }, { "smiles": "CC(=NNC1=NC(=CS1)C2=CC=C(O2)[N+](=O)[O-])C", "cid": 29118, "name": "Compound_29118", "mw": 266.28 }, { "smiles": "C1=CC(=CC(=C1)Cl)SCC2=NNN=N2", "cid": 29120, "name": "Compound_29120", "mw": 226.69 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCNC3=C(C=NC=C3)N", "cid": 29122, "name": "Compound_29122", "mw": 252.32 }, { "smiles": "C1=CC=C(C=C1)C(C[NH2+]C2=C(C=[NH+]C=C2)N)O.[Cl-].[Cl-]", "cid": 29123, "name": "Compound_29123", "mw": 302.21 }, { "smiles": "C1=CC=C(C=C1)C(CNC2=C(C=NC=C2)N)O", "cid": 29124, "name": "Compound_29124", "mw": 229.28 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCNC3=C(C=CC=N3)N", "cid": 29126, "name": "Compound_29126", "mw": 252.32 }, { "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O)C)O", "cid": 29127, "name": "Compound_29127", "mw": 552.66 }, { "smiles": "C1=CC=C2C(=C1)NC(=N2)NC(=O)O", "cid": 29128, "name": "Compound_29128", "mw": 177.16 }, { "smiles": "CC1=C(C(=CC=C1)C)C(C2=C(C=CC=C2C)C)OCC[NH+](C)C.[Cl-]", "cid": 29129, "name": "Compound_29129", "mw": 347.93 }, { "smiles": "CC1=C(C(=CC=C1)C)C(C2=C(C=CC=C2C)C)OCCN(C)C", "cid": 29130, "name": "Compound_29130", "mw": 311.47 }, { "smiles": "C#CCOC1=CC=CC2=CC=CC=C21", "cid": 29132, "name": "Compound_29132", "mw": 182.22 }, { "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C(=N)N", "cid": 29134, "name": "Compound_29134", "mw": 297.4 }, { "smiles": "C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1OC3C(C(CC(O3)C)[N+](C)(C)[O-])O)C)OC4CC(C(C(O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C", "cid": 29135, "name": "Compound_29135", "mw": 787.94 }, { "smiles": "CN(C1=CC(=CC=C1)OC)N=O", "cid": 29136, "name": "Compound_29136", "mw": 166.18 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CCN2)O)O.Cl", "cid": 29137, "name": "Compound_29137", "mw": 381.86 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CC[NH2+]2)O)O.[Cl-]", "cid": 29138, "name": "Compound_29138", "mw": 381.86 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC3=C2SC=N3", "cid": 29139, "name": "Compound_29139", "mw": 282.37 }, { "smiles": "C1=CC(=CC=C1C(C(=O)N)O)Cl", "cid": 29140, "name": "Compound_29140", "mw": 185.61 }, { "smiles": "C(C(C(C(C(CCl)Cl)Cl)Cl)Cl)Cl", "cid": 29141, "name": "Compound_29141", "mw": 292.85 }, { "smiles": "CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)Cl)Cl", "cid": 29142, "name": "Compound_29142", "mw": 283.16 }, { "smiles": "C1=CC(=CC(=C1)P(=O)(C2=CC=CC(=C2)[N+](=O)[O-])O)[N+](=O)[O-]", "cid": 29143, "name": "Compound_29143", "mw": 308.19 }, { "smiles": "COC(=O)[C@H](CS)[NH3+].[Cl-]", "cid": 29144, "name": "Compound_29144", "mw": 171.65 }, { "smiles": "COC(=O)[C@H](CS)N", "cid": 29145, "name": "Compound_29145", "mw": 135.19 }, { "smiles": "C1=CC(=CC=C1C[NH3+])[N+](=O)[O-].[Cl-]", "cid": 29146, "name": "Compound_29146", "mw": 188.61 }, { "smiles": "C1=CC(=CC=C1CN)[N+](=O)[O-]", "cid": 29147, "name": "Compound_29147", "mw": 152.15 }, { "smiles": "CN(C1=CC(=CC=C1)[N+](=O)[O-])N=O", "cid": 29148, "name": "Compound_29148", "mw": 181.15 }, { "smiles": "C[Si]1(O[Si](O[Si](O[Si](O1)(C)C2=CC=CC=C2)(C)C3=CC=CC=C3)(C)C)C", "cid": 29149, "name": "Compound_29149", "mw": 420.76 }, { "smiles": "C(=C(Cl)Cl)=C(Cl)Cl", "cid": 29150, "name": "Compound_29150", "mw": 177.84 }, { "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Cl.[Cl-]", "cid": 29151, "name": "Compound_29151", "mw": 326.27 }, { "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Cl", "cid": 29152, "name": "Compound_29152", "mw": 289.81 }, { "smiles": "C1=CC=C(C(=C1)SCC(=O)O)Cl", "cid": 29153, "name": "Compound_29153", "mw": 202.66 }, { "smiles": "COC1=C(C=C(C=C1)Br)C[NH+](CCCl)CCCl.[Cl-]", "cid": 29155, "name": "Compound_29155", "mw": 377.54 }, { "smiles": "COC1=C(C=C(C=C1)Br)CN(CCCl)CCCl", "cid": 29156, "name": "Compound_29156", "mw": 341.08 }, { "smiles": "CCOC1=C(C=C(C=C1)Br)C[NH+](CCCl)CCCl.[Cl-]", "cid": 29157, "name": "Compound_29157", "mw": 391.56 }, { "smiles": "CCOC1=C(C=C(C=C1)Br)CN(CCCl)CCCl", "cid": 29158, "name": "Compound_29158", "mw": 355.1 }, { "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C=CN=C3", "cid": 29159, "name": "Compound_29159", "mw": 181.19 }, { "smiles": "CC1(C=CC2=CC=CC=C21)C", "cid": 29160, "name": "Compound_29160", "mw": 144.22 }, { "smiles": "CCCCCOCCCC", "cid": 29161, "name": "Compound_29161", "mw": 144.26 }, { "smiles": "C[NH+](C)CCN1C2=C(C=C(C=C2)OC)C3=C1C(=O)CCC3.[Cl-]", "cid": 29162, "name": "Compound_29162", "mw": 322.84 }, { "smiles": "CN(C)CCN1C2=C(C=C(C=C2)OC)C3=C1C(=O)CCC3", "cid": 29163, "name": "Compound_29163", "mw": 286.38 }, { "smiles": "CC[NH+](CC)CCN1C2=C(C=C(C=C2)C)C3=C1C(=O)CCC3.[Cl-]", "cid": 29164, "name": "Compound_29164", "mw": 334.89 }, { "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)C)C3=C1C(=O)CCC3", "cid": 29165, "name": "Compound_29165", "mw": 298.43 }, { "smiles": "CC[NH+](CC)CCN1C2=C(C=C(C=C2)Cl)C3=C1C(=O)CCC3.[Cl-]", "cid": 29166, "name": "Compound_29166", "mw": 355.31 }, { "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)Cl)C3=C1C(=O)CCC3", "cid": 29167, "name": "Compound_29167", "mw": 318.85 }, { "smiles": "C[NH+](C)CCCN1C2=CC=CC=C2C3=C1C(=O)CCC3.[Cl-]", "cid": 29168, "name": "Compound_29168", "mw": 306.84 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2C3=C1C(=O)CCC3", "cid": 29169, "name": "Compound_29169", "mw": 270.38 }, { "smiles": "CC1=CC2=C(C=C1)N(C3=C2CCCC3=O)CCC[NH+](C)C.[Cl-]", "cid": 29170, "name": "Compound_29170", "mw": 320.86 }, { "smiles": "CC1=CC2=C(C=C1)N(C3=C2CCCC3=O)CCCN(C)C", "cid": 29171, "name": "Compound_29171", "mw": 284.4 }, { "smiles": "C[NH+](C)CCCN1C2=C(CCCC2)C3=CC=CC=C31.[Cl-]", "cid": 29172, "name": "Compound_29172", "mw": 292.85 }, { "smiles": "CN(C)CCCN1C2=C(CCCC2)C3=CC=CC=C31", "cid": 29173, "name": "Compound_29173", "mw": 256.39 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC2=C(C=C1)N(C3=C2CCCC3=O)C.[Cl-]", "cid": 29174, "name": "Compound_29174", "mw": 378.9 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC2=C(C=C1)N(C3=C2CCCC3=O)C", "cid": 29175, "name": "Compound_29175", "mw": 342.44 }, { "smiles": "CC[NH+](CC)CCCOC(=O)C1=CC2=C(C=C1)N(C3=C2CCCC3=O)C.[Cl-]", "cid": 29176, "name": "Compound_29176", "mw": 392.93 }, { "smiles": "CCN(CC)CCCOC(=O)C1=CC2=C(C=C1)N(C3=C2CCCC3=O)C", "cid": 29177, "name": "Compound_29177", "mw": 356.47 }, { "smiles": "CCCC(C)C(=O)C(C)C", "cid": 29178, "name": "Compound_29178", "mw": 142.24 }, { "smiles": "CCC(C)OC(C)C", "cid": 29179, "name": "Compound_29179", "mw": 116.2 }, { "smiles": "CCCC12COP(OC1)OC2", "cid": 29180, "name": "Compound_29180", "mw": 176.15 }, { "smiles": "C[NH+](C)CCC1=CSC2=CC=CC=C21.[Cl-]", "cid": 29181, "name": "Compound_29181", "mw": 241.79 }, { "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O", "cid": 29182, "name": "Compound_29182", "mw": 823.16 }, { "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN=C(N)N", "cid": 29184, "name": "Compound_29184", "mw": 283.38 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN=C(N)N", "cid": 29186, "name": "Compound_29186", "mw": 283.38 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)OCC(=NO)N", "cid": 29188, "name": "Compound_29188", "mw": 256.3 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)[N+](C)(C)C)OC(=O)NC.[I-]", "cid": 29191, "name": "Compound_29191", "mw": 392.28 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC(=O)NC)N(C)C", "cid": 29193, "name": "Compound_29193", "mw": 250.34 }, { "smiles": "C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+]", "cid": 29194, "name": "Compound_29194", "mw": 275.1 }, { "smiles": "CC=CC(C)C(=C)C", "cid": 29198, "name": "Compound_29198", "mw": 110.2 }, { "smiles": "C[N+](C)(CCCCCCCCCC[N+](C)(C)CCNP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2)CCNP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4.[Br-].[Br-]", "cid": 29199, "name": "Compound_29199", "mw": 940.74 }, { "smiles": "C[N+](C)(CCCCCC[N+](C)(C)CCNP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2)CCNP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4.[Br-].[Br-]", "cid": 29201, "name": "Compound_29201", "mw": 884.63 }, { "smiles": "C[N+](C)(CCCCCCCC[N+](C)(C)CCNP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2)CCNP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4.[Br-].[Br-]", "cid": 29203, "name": "Compound_29203", "mw": 912.68 }, { "smiles": "C1N(C(=O)C2=C(O1)C=CC(=C2)N)C3=CC=C(C=C3)N", "cid": 29205, "name": "Compound_29205", "mw": 255.28 }, { "smiles": "CC1N(C(=O)C2=C(O1)C=CC(=C2)Cl)C3=CC=CC=C3", "cid": 29206, "name": "Compound_29206", "mw": 273.72 }, { "smiles": "C1N(C(=O)C2=CC=CC=C2O1)C3=CC=C(C=C3)[N+](=O)[O-]", "cid": 29207, "name": "Compound_29207", "mw": 270.24 }, { "smiles": "CC1N(C(=O)C2=CC=CC=C2O1)C3=CC=C(C=C3)Cl", "cid": 29208, "name": "Compound_29208", "mw": 273.72 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C=C(C=C1)N)OCC.OP(=O)(O)[O-]", "cid": 29209, "name": "Compound_29209", "mw": 378.36 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)OCC", "cid": 29210, "name": "Compound_29210", "mw": 280.37 }, { "smiles": "CC(CC1(C(=O)NC(=O)NC1=O)CC(C)Br)Br", "cid": 29211, "name": "Compound_29211", "mw": 370.04 }, { "smiles": "CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2=O)(C)C(=O)O)C", "cid": 29212, "name": "Compound_29212", "mw": 314.42 }, { "smiles": "COC=C(C1=CC=CC=C1)Cl", "cid": 29213, "name": "Compound_29213", "mw": 168.62 }, { "smiles": "COC1=CC2=C(C=C1)N(C=C2CC[NH3+])CC3=CC=CC=C3.[Cl-]", "cid": 29214, "name": "Compound_29214", "mw": 316.83 }, { "smiles": "COC1=CC2=C(C=C1)N(C=C2CCN)CC3=CC=CC=C3", "cid": 29215, "name": "Compound_29215", "mw": 280.37 }, { "smiles": "CNC(=O)N(C)C1=NC2=CC=CC=C2S1", "cid": 29216, "name": "Compound_29216", "mw": 221.29 }, { "smiles": "C1CCC(C1)OC(=O)C2=CC(=CC=C2)C(=O)OC3CCCC3", "cid": 29217, "name": "Compound_29217", "mw": 302.37 }, { "smiles": "CC(C)COC(=O)C1=CC=C(C=C1)C(=O)OCC(C)C", "cid": 29218, "name": "Compound_29218", "mw": 278.35 }, { "smiles": "CC1C(C23C(=O)C4=C(C(C2(O3)C(C1(C(=O)C5C(O5)C)O)O)O)C(=CC=C4)O)O", "cid": 29219, "name": "Compound_29219", "mw": 392.36 }, { "smiles": "C1=CC2=C(C(=C1)S(=O)(=O)Cl)N=CC=C2", "cid": 29220, "name": "Compound_29220", "mw": 227.67 }, { "smiles": "CC1=NOC(=C1)C2=CC=[N+](C=C2)C.[Cl-]", "cid": 29221, "name": "Compound_29221", "mw": 210.66 }, { "smiles": "CN(C)CCCN1C2CCCCC2CC3=CC=CC=C31", "cid": 29224, "name": "Compound_29224", "mw": 272.44 }, { "smiles": "CNCCCN1C2CCCCC2CC3=CC=CC=C31", "cid": 29226, "name": "Compound_29226", "mw": 258.41 }, { "smiles": "CCC(CC)(C#N)C(=O)N", "cid": 29227, "name": "Compound_29227", "mw": 140.19 }, { "smiles": "C1=C(C=C(C(=C1Cl)[N+](=O)[O-])Cl)Cl", "cid": 29228, "name": "Compound_29228", "mw": 226.45 }, { "smiles": "C(C(CBr)OP(=O)(OC(CBr)CBr)OC(CBr)CBr)Br", "cid": 29229, "name": "Compound_29229", "mw": 697.61 }, { "smiles": "COC(=O)C1C2CCC(N2)CC1C(=O)OC3=CC=CC=C3", "cid": 29230, "name": "Compound_29230", "mw": 289.33 }, { "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-]", "cid": 29231, "name": "Compound_29231", "mw": 630.98 }, { "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O", "cid": 29232, "name": "Compound_29232", "mw": 594.52 }, { "smiles": "CC(=O)OC1=C(C2=C(C[C@H]3C4=C(CCN3C)C=CC=C42)C=C1)OC(=O)C", "cid": 29233, "name": "Compound_29233", "mw": 351.4 }, { "smiles": "C1CCOC(C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl", "cid": 29234, "name": "Compound_29234", "mw": 348.81 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCOC2=CC=CC=C2)C3=CC=CC=C3.[Br-]", "cid": 29235, "name": "Compound_29235", "mw": 434.37 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCOC2=CC=CC=C2)C3=CC=CC=C3", "cid": 29236, "name": "Compound_29236", "mw": 353.46 }, { "smiles": "COC1=CC=CC=C1OCC(COC(=O)C2=CN=CC=C2)OC(=O)C3=CN=CC=C3", "cid": 29237, "name": "Compound_29237", "mw": 408.41 }, { "smiles": "C=C(C=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])Cl", "cid": 29238, "name": "Compound_29238", "mw": 270.63 }, { "smiles": "CCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCC.[Br-].[Br-]", "cid": 29239, "name": "Compound_29239", "mw": 446.36 }, { "smiles": "CCN(CC)C(=S)[S-].[Tl+]", "cid": 29241, "name": "Compound_29241", "mw": 352.66 }, { "smiles": "C[C@H]1CC2C3C[C@@H]4[C@](C3(CC([C@@]2(C5(C1=CC(=O)CC5)C)F)O)C)(OC(O4)(C)C)C(=O)CO", "cid": 29242, "name": "Compound_29242", "mw": 450.55 }, { "smiles": "C1CN(C(=O)NC1O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O", "cid": 29243, "name": "Compound_29243", "mw": 248.23 }, { "smiles": "C1=CC2=[N+](ON=C2C(=C1)[N+](=O)[O-])[O-]", "cid": 29244, "name": "Compound_29244", "mw": 181.11 }, { "smiles": "C1=CC=C(C(=C1)CO)C2=CC=CC=C2C(=O)O", "cid": 29245, "name": "Compound_29245", "mw": 228.25 }, { "smiles": "CC1(C2=CC=CC=C2C3=CC=CC=C31)OO", "cid": 29246, "name": "Compound_29246", "mw": 212.25 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)NCC[NH+](C)C.[Cl-]", "cid": 29247, "name": "Compound_29247", "mw": 362.9 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)NCCN(C)C", "cid": 29248, "name": "Compound_29248", "mw": 326.44 }, { "smiles": "CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)O", "cid": 29249, "name": "Compound_29249", "mw": 326.5 }, { "smiles": "CC(=CC(=O)OC)OP(=S)(OC)OC", "cid": 29250, "name": "Compound_29250", "mw": 240.22 }, { "smiles": "CCCCCCCCCCCCCCC(=O)C", "cid": 29251, "name": "Compound_29251", "mw": 240.43 }, { "smiles": "C(C(C(Cl)(Cl)Cl)Cl)(C(Cl)(Cl)Cl)Cl", "cid": 29252, "name": "Compound_29252", "mw": 333.68 }, { "smiles": "CC1(C2=CC=CC=C2C(C3=CC=CC=C31)OCC[NH+](C)C)C.C(CC(=O)[O-])C(=O)O", "cid": 29253, "name": "Compound_29253", "mw": 413.51 }, { "smiles": "CC1(C2=CC=CC=C2C(C3=CC=CC=C31)OCCN(C)C)C", "cid": 29254, "name": "Compound_29254", "mw": 295.43 }, { "smiles": "C[NH+](C)CCOC12CCC(C3=CC=CC=C31)C4=C2C=CC=C4Cl.[Cl-]", "cid": 29255, "name": "Compound_29255", "mw": 364.32 }, { "smiles": "CN(C)CCOC12CCC(C3=CC=CC=C31)C4=C2C=CC=C4Cl", "cid": 29256, "name": "Compound_29256", "mw": 327.86 }, { "smiles": "C[NH+](C)CCOC12CCC(C3=CC=CC=C31)C4=C2C=CC(=C4)Cl.[Cl-]", "cid": 29257, "name": "Compound_29257", "mw": 364.32 }, { "smiles": "CN(C)CCOC12CCC(C3=CC=CC=C31)C4=C2C=CC(=C4)Cl", "cid": 29258, "name": "Compound_29258", "mw": 327.86 }, { "smiles": "C[NH+](C)CCOC12CCC(C3=C1C=C(C=C3)Cl)C4=CC=CC=C24.[Cl-]", "cid": 29259, "name": "Compound_29259", "mw": 364.32 }, { "smiles": "CN(C)CCOC12CCC(C3=C1C=C(C=C3)Cl)C4=CC=CC=C24", "cid": 29260, "name": "Compound_29260", "mw": 327.86 }, { "smiles": "C[NH+](C)CCOC12CCC(C3=C1C(=CC=C3)Cl)C4=CC=CC=C24.[Cl-]", "cid": 29261, "name": "Compound_29261", "mw": 364.32 }, { "smiles": "CN(C)CCOC12CCC(C3=C1C(=CC=C3)Cl)C4=CC=CC=C24", "cid": 29262, "name": "Compound_29262", "mw": 327.86 }, { "smiles": "CC12CCC(C3=CC=CC=C31)(C4=CC=CC=C24)OCC[NH+](C)C.[Cl-]", "cid": 29263, "name": "Compound_29263", "mw": 343.9 }, { "smiles": "CC12CCC(C3=CC=CC=C31)(C4=CC=CC=C24)OCCN(C)C", "cid": 29264, "name": "Compound_29264", "mw": 307.44 }, { "smiles": "C[N+](C)(CCOC12CCC(C3=CC=CC=C31)C4=CC=CC=C24)O.[Cl-]", "cid": 29265, "name": "Compound_29265", "mw": 345.87 }, { "smiles": "CN(C)C1=NC(=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 29268, "name": "Compound_29268", "mw": 276.34 }, { "smiles": "C(CCNCC(C(=O)O)N)C[C@@H](C(=O)O)N", "cid": 29269, "name": "Compound_29269", "mw": 233.27 }, { "smiles": "C1CCC2=C(CC1)NC3=C(C2=O)C=CC(=C3)C(F)(F)F", "cid": 29270, "name": "Compound_29270", "mw": 281.28 }, { "smiles": "C[C@H]([C@H](C1=CC(=C(C=C1)O)O)O)N", "cid": 29271, "name": "Compound_29271", "mw": 183.21 }, { "smiles": "CC(C[Hg]Br)O", "cid": 29272, "name": "Compound_29272", "mw": 339.58 }, { "smiles": "CC(C[NH+](C)C)COC1=C2CCCCCC2=[NH+]C3=C1C=C(C=C3)Cl.[Cl-].[Cl-]", "cid": 29275, "name": "Compound_29275", "mw": 419.82 }, { "smiles": "CC(CN(C)C)COC1=C2CCCCCC2=NC3=C1C=C(C=C3)Cl", "cid": 29276, "name": "Compound_29276", "mw": 346.9 }, { "smiles": "CC[NH+](CC)CCOC1=C2CCCCCC2=[NH+]C3=C1C=CC(=C3)OC.[Cl-].[Cl-]", "cid": 29277, "name": "Compound_29277", "mw": 415.4 }, { "smiles": "CCN(CC)CCOC1=C2CCCCCC2=NC3=C1C=CC(=C3)OC", "cid": 29278, "name": "Compound_29278", "mw": 342.48 }, { "smiles": "CN(C)CCCOC1=C2CCCCCC2=NC3=C1C=CC(=C3)[N+](=O)[O-]", "cid": 29279, "name": "Compound_29279", "mw": 343.43 }, { "smiles": "C[NH+](C)CCCOC1=C2CCCCCC2=[NH+]C3=C1C=CC(=C3)C(F)(F)F.[Cl-].[Cl-]", "cid": 29280, "name": "Compound_29280", "mw": 439.35 }, { "smiles": "CN(C)CCCOC1=C2CCCCCC2=NC3=C1C=CC(=C3)C(F)(F)F", "cid": 29281, "name": "Compound_29281", "mw": 366.43 }, { "smiles": "CN(C)CCCOC1=C2CCCCCC2=NC3=C1C=C(C=C3Cl)Cl", "cid": 29282, "name": "Compound_29282", "mw": 367.32 }, { "smiles": "C[NH+](C)CCCOC1=C2CCCCCC2=[NH+]C3=C(C(=C(C=C31)OC)OC)OC.[Cl-].[Cl-]", "cid": 29283, "name": "Compound_29283", "mw": 461.43 }, { "smiles": "CN(C)CCCOC1=C2CCCCCC2=NC3=C(C(=C(C=C31)OC)OC)OC", "cid": 29284, "name": "Compound_29284", "mw": 388.51 }, { "smiles": "CN(C)CCSC1=C2CCCCCC2=NC3=CC=CC=C31", "cid": 29285, "name": "Compound_29285", "mw": 300.47 }, { "smiles": "CC[NH+](CC)CCSC1=C2CCCCCC2=[NH+]C3=CC=CC=C31.[Cl-].[Cl-]", "cid": 29286, "name": "Compound_29286", "mw": 401.45 }, { "smiles": "CCN(CC)CCSC1=C2CCCCCC2=NC3=CC=CC=C31", "cid": 29287, "name": "Compound_29287", "mw": 328.52 }, { "smiles": "CN(C)CCSC1=C2CCCCCC2=NC3=C1C=C(C=C3)Cl", "cid": 29288, "name": "Compound_29288", "mw": 334.92 }, { "smiles": "CC[NH+](CC)CCSC1=C2CCCCCC2=[NH+]C3=C1C=C(C=C3)Cl.[Cl-].[Cl-]", "cid": 29289, "name": "Compound_29289", "mw": 435.89 }, { "smiles": "CCN(CC)CCSC1=C2CCCCCC2=NC3=C1C=C(C=C3)Cl", "cid": 29290, "name": "Compound_29290", "mw": 362.97 }, { "smiles": "C[NH+](C)CCCSC1=C2CCCCCC2=[NH+]C3=C1C=C(C=C3)Cl.[Cl-].[Cl-]", "cid": 29291, "name": "Compound_29291", "mw": 421.86 }, { "smiles": "CN(C)CCCSC1=C2CCCCCC2=NC3=C1C=C(C=C3)Cl", "cid": 29292, "name": "Compound_29292", "mw": 348.94 }, { "smiles": "CC[NH+](CC)CCSC1=C2CCCCCC2=[NH+]C3=C1C=CC(=C3)Cl.[Cl-].[Cl-]", "cid": 29293, "name": "Compound_29293", "mw": 435.89 }, { "smiles": "CCN(CC)CCSC1=C2CCCCCC2=NC3=C1C=CC(=C3)Cl", "cid": 29294, "name": "Compound_29294", "mw": 362.97 }, { "smiles": "C[NH+](C)CC[NH2+]C1=C2CCCCCC2=NC3=CC=CC=C31.[Cl-].[Cl-]", "cid": 29295, "name": "Compound_29295", "mw": 356.34 }, { "smiles": "CN(C)CCNC1=C2CCCCCC2=NC3=CC=CC=C31", "cid": 29296, "name": "Compound_29296", "mw": 283.42 }, { "smiles": "C[NH+](C)CCCNC1=C2CCCCCC2=[NH+]C3=CC=CC=C31.[Cl-].[Cl-]", "cid": 29297, "name": "Compound_29297", "mw": 370.37 }, { "smiles": "CN(C)CCCNC1=C2CCCCCC2=NC3=CC=CC=C31", "cid": 29298, "name": "Compound_29298", "mw": 297.45 }, { "smiles": "C[NH+](C)CCCNC1=C2CCCCCC2=[NH+]C3=C1C=C(C=C3)Cl.[Cl-].[Cl-]", "cid": 29299, "name": "Compound_29299", "mw": 404.81 }, { "smiles": "CN(C)CCCNC1=C2CCCCCC2=NC3=C1C=C(C=C3)Cl", "cid": 29300, "name": "Compound_29300", "mw": 331.89 }, { "smiles": "C[NH+](C)CCCNC1=C2CCCCCC2=[NH+]C3=C1C=CC(=C3)Cl.[Cl-].[Cl-]", "cid": 29301, "name": "Compound_29301", "mw": 404.81 }, { "smiles": "CN(C)CCCNC1=C2CCCCCC2=NC3=C1C=CC(=C3)Cl", "cid": 29302, "name": "Compound_29302", "mw": 331.89 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC=C", "cid": 29303, "name": "Compound_29303", "mw": 364.7 }, { "smiles": "C1=CC=C2C(=C1)C(=O)NNC(=O)N2", "cid": 29305, "name": "Compound_29305", "mw": 177.16 }, { "smiles": "C1=CC=C(C=C1)CN2C(=O)NC3=CC=CC=C3C(=O)N2", "cid": 29306, "name": "Compound_29306", "mw": 267.29 }, { "smiles": "CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2", "cid": 29307, "name": "Compound_29307", "mw": 313.31 }, { "smiles": "CC(C)C[NH2+]C(C)C(C1=CC=CC=C1)O.[Cl-]", "cid": 29308, "name": "Compound_29308", "mw": 243.78 }, { "smiles": "CC(C)CNC(C)C(C1=CC=CC=C1)O", "cid": 29309, "name": "Compound_29309", "mw": 207.32 }, { "smiles": "CCCCC(CC)C[NH2+]C(C)C(C1=CC=CC=C1)O.[Cl-]", "cid": 29310, "name": "Compound_29310", "mw": 299.89 }, { "smiles": "CCCCC(CC)CNC(C)C(C1=CC=CC=C1)O", "cid": 29311, "name": "Compound_29311", "mw": 263.43 }, { "smiles": "C1=CC=C(C=C1)C(CC[NH2+]CC2=CC=C(C=C2)Cl)O.[Cl-]", "cid": 29312, "name": "Compound_29312", "mw": 312.24 }, { "smiles": "C1=CC=C(C=C1)C(CCNCC2=CC=C(C=C2)Cl)O", "cid": 29313, "name": "Compound_29313", "mw": 275.78 }, { "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]CC2=CC(=C(C=C2)OC)OC.[Cl-]", "cid": 29314, "name": "Compound_29314", "mw": 337.85 }, { "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=CC(=C(C=C2)OC)OC", "cid": 29315, "name": "Compound_29315", "mw": 301.39 }, { "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]CC2=CC3=C(C=C2)OCO3.[Cl-]", "cid": 29316, "name": "Compound_29316", "mw": 321.8 }, { "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=CC3=C(C=C2)OCO3", "cid": 29317, "name": "Compound_29317", "mw": 285.34 }, { "smiles": "CC(C[NH2+]C(C)C(C1=CC=CC=C1)O)C2=CC=CC=C2.[Cl-]", "cid": 29318, "name": "Compound_29318", "mw": 305.85 }, { "smiles": "CC(CNC(C)C(C1=CC=CC=C1)O)C2=CC=CC=C2", "cid": 29319, "name": "Compound_29319", "mw": 269.39 }, { "smiles": "CC(=O)N1C2=CC=CC=C2C(C1=O)(C3=CC=C(C=C3)OC(=O)C)C4=CC=C(C=C4)OC(=O)C", "cid": 29321, "name": "Compound_29321", "mw": 443.46 }, { "smiles": "CC1(C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "cid": 29323, "name": "Compound_29323", "mw": 312.41 }, { "smiles": "CCN(CC)C(=S)S[Si](C)(C)C", "cid": 29326, "name": "Compound_29326", "mw": 221.47 }, { "smiles": "CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O", "cid": 29327, "name": "Compound_29327", "mw": 265.22 }, { "smiles": "C[NH+](C)CCOCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24.[Cl-]", "cid": 29328, "name": "Compound_29328", "mw": 343.9 }, { "smiles": "CN(C)CCOCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24", "cid": 29329, "name": "Compound_29329", "mw": 307.44 }, { "smiles": "CCOP(=S)(OCC)SC1=NC(=NC(=N1)Cl)SP(=S)(OCC)OCC", "cid": 29330, "name": "Compound_29330", "mw": 483.97 }, { "smiles": "CC(C)COCCOCCO", "cid": 29331, "name": "Compound_29331", "mw": 162.23 }, { "smiles": "COC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]", "cid": 29332, "name": "Compound_29332", "mw": 192.13 }, { "smiles": "C1=CC(=CC=C1C(=O)N[C@@H](CC(=O)O)C(=O)O)NCC2=CC3=C(C=C2)N=C(N=C3N)N", "cid": 29334, "name": "Compound_29334", "mw": 424.42 }, { "smiles": "CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC=C(C=C3)C(=O)NC(CC(=O)O)C(=O)O", "cid": 29335, "name": "Compound_29335", "mw": 438.44 }, { "smiles": "C1=CC(=CC=C1C(=O)N[C@@H](CC(=O)O)C(=O)O)NCC2=C(C3=C(C=C2)N=C(N=C3N)N)Cl", "cid": 29336, "name": "Compound_29336", "mw": 458.86 }, { "smiles": "CC(=O)N(CCCC1C(=O)NC(C(=O)N1)CCCN(C(=O)C)O)O", "cid": 29337, "name": "Compound_29337", "mw": 344.37 }, { "smiles": "C(C[Si](CCO)(CCO)CCO)O", "cid": 29338, "name": "Compound_29338", "mw": 208.33 }, { "smiles": "CCC(C)C#N", "cid": 29339, "name": "Compound_29339", "mw": 83.13 }, { "smiles": "C[NH+](C)CCCSC1=C2CCCCCC2=[NH+]C3=CC=CC=C31.[Cl-].[Cl-]", "cid": 29340, "name": "Compound_29340", "mw": 387.42 }, { "smiles": "CN(C)CCCSC1=C2CCCCCC2=NC3=CC=CC=C31", "cid": 29341, "name": "Compound_29341", "mw": 314.5 }, { "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)N(C)N=O", "cid": 29342, "name": "Compound_29342", "mw": 222.24 }, { "smiles": "C[N+](C)(C)C1=CC=C(C=C1)N.[I-]", "cid": 29343, "name": "Compound_29343", "mw": 278.14 }, { "smiles": "C1=CC=C(C=C1)C[Sn]CC2=CC=CC=C2", "cid": 29345, "name": "Compound_29345", "mw": 300.98 }, { "smiles": "C1CCC(CC1)OC(=O)CS", "cid": 29346, "name": "Compound_29346", "mw": 174.27 }, { "smiles": "CC1C2CCC(C2)C1CN(CCO)C(=O)C3=CC=C(C=C3)Cl", "cid": 29347, "name": "Compound_29347", "mw": 321.85 }, { "smiles": "CCCC(=O)N(C)CC1C(C2CCC1C2)C", "cid": 29348, "name": "Compound_29348", "mw": 223.36 }, { "smiles": "C(CN=C=S)C#N", "cid": 29349, "name": "Compound_29349", "mw": 112.16 }, { "smiles": "C1=CC(=C(C=C1CN=C=S)Cl)Cl", "cid": 29350, "name": "Compound_29350", "mw": 218.11 }, { "smiles": "C1=CC=C(C(=C1)CN=C=S)Cl", "cid": 29351, "name": "Compound_29351", "mw": 183.66 }, { "smiles": "CCCOC1=CC=C(C=C1)O", "cid": 29352, "name": "Compound_29352", "mw": 152.19 }, { "smiles": "CCCCCOC1=CC=C(C=C1)O", "cid": 29353, "name": "Compound_29353", "mw": 180.25 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)O", "cid": 29354, "name": "Compound_29354", "mw": 194.27 }, { "smiles": "CCC1=CC(=C(C=C1)O)Cl", "cid": 29355, "name": "Compound_29355", "mw": 156.61 }, { "smiles": "CCCCCCCC1=CC(=C(C=C1)O)Cl", "cid": 29356, "name": "Compound_29356", "mw": 226.75 }, { "smiles": "CCC1=C(C=CC(=C1)Cl)O", "cid": 29357, "name": "Compound_29357", "mw": 156.61 }, { "smiles": "CCCCC1=CC(=C(C=C1)O)Cl", "cid": 29358, "name": "Compound_29358", "mw": 184.67 }, { "smiles": "CCCCCCCC1=C(C=CC(=C1)Cl)O", "cid": 29359, "name": "Compound_29359", "mw": 226.75 }, { "smiles": "C1=CC(=C(C=C1NC2=NC(=NC(=N2)Cl)Cl)Cl)Cl", "cid": 29363, "name": "Compound_29363", "mw": 309.97 }, { "smiles": "CC1=C(C(=CC=C1)N=NC2=CC=C(C=C2)N(C)C)C", "cid": 29364, "name": "Compound_29364", "mw": 253.35 }, { "smiles": "CN(C)CCN(C)C(=S)S", "cid": 29372, "name": "Compound_29372", "mw": 178.33 }, { "smiles": "CCCCC=CC(=O)O", "cid": 29373, "name": "Compound_29373", "mw": 128.17 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCO)C", "cid": 29374, "name": "Compound_29374", "mw": 237.25 }, { "smiles": "CC1=C(NC(=C1C(=O)C)C)C", "cid": 29375, "name": "Compound_29375", "mw": 151.21 }, { "smiles": "CCNC(=O)N(CC)CC", "cid": 29376, "name": "Compound_29376", "mw": 144.22 }, { "smiles": "CN1C(=O)CN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)Br", "cid": 29377, "name": "Compound_29377", "mw": 357.25 }, { "smiles": "CN1CCN2CCC3=CC=CC=C3C2C4=CC=CC=C41", "cid": 29378, "name": "Compound_29378", "mw": 264.37 }, { "smiles": "C1CN2CCNC3=C(C2C4=CC=CC=C41)C=C(C=C3)Cl", "cid": 29379, "name": "Compound_29379", "mw": 284.79 }, { "smiles": "CC1CN2CCN(C3=C(C2C4=CC=CC=C14)C=C(C=C3)Cl)C", "cid": 29380, "name": "Compound_29380", "mw": 312.84 }, { "smiles": "CCCCCCCCC(C)C=O", "cid": 29381, "name": "Compound_29381", "mw": 170.3 }, { "smiles": "CCCCC1=C(C=CC(=C1)Cl)O", "cid": 29382, "name": "Compound_29382", "mw": 184.67 }, { "smiles": "CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Pb+2]", "cid": 29383, "name": "Compound_29383", "mw": 447.64 }, { "smiles": "CCC[N+](C)(C)C.[I-]", "cid": 29384, "name": "Compound_29384", "mw": 229.1 }, { "smiles": "CC(=O)NC1=C(C=C(C(=C1I)CN(CC(=O)O)CC(=O)O)I)I.CC(=O)NC1=C(C=C(C(=C1I)CN(CC(=O)O)CC(=O)O)I)I.O", "cid": 29386, "name": "Compound_29386", "mw": 1333.95 }, { "smiles": "CC(=O)NC1=C(C=C(C(=C1I)CN(CC(=O)O)CC(=O)O)I)I", "cid": 29387, "name": "Compound_29387", "mw": 657.97 }, { "smiles": "C1=C(C(=C(C(=C1I)N)I)CN(CC(=O)O)CC(=O)O)I", "cid": 29388, "name": "Compound_29388", "mw": 615.93 }, { "smiles": "CCN(CC)CCN(C)C(=S)S", "cid": 29391, "name": "Compound_29391", "mw": 206.38 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)NC(=O)C4=CC=CC=C4", "cid": 29392, "name": "Compound_29392", "mw": 255.36 }, { "smiles": "CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]", "cid": 29393, "name": "Compound_29393", "mw": 346.37 }, { "smiles": "CCCCCCCCOP(=O)([O-])[O-].[K+].[K+]", "cid": 29394, "name": "Compound_29394", "mw": 286.39 }, { "smiles": "C=CCC1(C2=CC=CC=C2N(C1=O)C3=CC=CC=C3)CC=C", "cid": 29395, "name": "Compound_29395", "mw": 289.38 }, { "smiles": "C1CCNC(=O)NC1", "cid": 29396, "name": "Compound_29396", "mw": 114.15 }, { "smiles": "CCOC=CC=O", "cid": 29397, "name": "Compound_29397", "mw": 100.12 }, { "smiles": "COC(CC=O)OC", "cid": 29398, "name": "Compound_29398", "mw": 118.13 }, { "smiles": "C1=CC=C2C(=C1)C=NN=C2N", "cid": 29399, "name": "Compound_29399", "mw": 145.16 }, { "smiles": "C1C2(CN3CC1(C(=O)N(C2)C3)C4=CC=CC=C4)C5=CC=CC=C5", "cid": 29400, "name": "Compound_29400", "mw": 304.39 }, { "smiles": "CCCCC(CC)COC(=O)CCCCCCCCCCC(=O)OCC(CC)CCCC", "cid": 29401, "name": "Compound_29401", "mw": 454.74 }, { "smiles": "CC1=CC(=C(C=C1)C)OP(=O)(OC2=C(C=CC(=C2)C)C)OC3=C(C=CC(=C3)C)C", "cid": 29402, "name": "Compound_29402", "mw": 410.45 }, { "smiles": "CCOC(=O)CC[N+](C)(C)C.[I-]", "cid": 29403, "name": "Compound_29403", "mw": 287.14 }, { "smiles": "C[N+](C)(C)CCC(=O)OC.[I-]", "cid": 29405, "name": "Compound_29405", "mw": 273.11 }, { "smiles": "C[N+](C)(C)CCCC(=O)OC.[I-]", "cid": 29406, "name": "Compound_29406", "mw": 287.14 }, { "smiles": "CCOC1=CC=C(C=C1)N2C(=O)C=CC2=O", "cid": 29407, "name": "Compound_29407", "mw": 217.22 }, { "smiles": "CC1CCC23C1CC(C2(C)C)CCC3C", "cid": 29408, "name": "Compound_29408", "mw": 206.37 }, { "smiles": "CCC(C(=O)[O-])OC1=C(C(=C(C(=C1I)C(=O)NC)I)C(=O)NC)I.C[NH2+]CC(C(C(C(CO)O)O)O)O", "cid": 29414, "name": "Compound_29414", "mw": 867.21 }, { "smiles": "CCC(C(=O)O)OC1=C(C(=C(C(=C1I)C(=O)NC)I)C(=O)NC)I", "cid": 29415, "name": "Compound_29415", "mw": 672.0 }, { "smiles": "CCCCC(C(=O)O)OC1=C(C(=C(C(=C1I)C(=O)NC)I)C(=O)NC)I.CNCC(C(C(C(CO)O)O)O)O", "cid": 29416, "name": "Compound_29416", "mw": 895.26 }, { "smiles": "CCCCC(C(=O)O)OC1=C(C(=C(C(=C1I)C(=O)NC)I)C(=O)NC)I", "cid": 29417, "name": "Compound_29417", "mw": 700.05 }, { "smiles": "CCC(C(=O)[O-])OC1=C(C(=C(C(=C1I)C(=O)NCC)I)C(=O)NCC)I.C[NH2+]CC(C(C(C(CO)O)O)O)O", "cid": 29418, "name": "Compound_29418", "mw": 895.26 }, { "smiles": "CCC(C(=O)O)OC1=C(C(=C(C(=C1I)C(=O)NCC)I)C(=O)NCC)I", "cid": 29419, "name": "Compound_29419", "mw": 700.05 }, { "smiles": "CCOC(C)CO", "cid": 29420, "name": "Compound_29420", "mw": 104.15 }, { "smiles": "CCCCCCOC(=O)C=CC", "cid": 29421, "name": "Compound_29421", "mw": 170.25 }, { "smiles": "CCN[N+](=O)[O-]", "cid": 29422, "name": "Compound_29422", "mw": 90.08 }, { "smiles": "CC(=O)NC1=C(C=C(C=C1I)I)C(=O)O", "cid": 29423, "name": "Compound_29423", "mw": 430.97 }, { "smiles": "COC1=C(C=C(C=C1I)I)C(=O)O", "cid": 29424, "name": "Compound_29424", "mw": 403.94 }, { "smiles": "C(C(=C(CCl)I)I)Cl", "cid": 29425, "name": "Compound_29425", "mw": 376.79 }, { "smiles": "C(C(=C(CCl)I)I)O", "cid": 29426, "name": "Compound_29426", "mw": 358.34 }, { "smiles": "C1CCCC(CC1)NC(=O)NC2=CC=CC=C2", "cid": 29427, "name": "Compound_29427", "mw": 232.33 }, { "smiles": "CCCCCCCCCCCCCCN=C(N)N", "cid": 29429, "name": "Compound_29429", "mw": 255.45 }, { "smiles": "CCCCCCCCOOCCCCCCCC", "cid": 29430, "name": "Compound_29430", "mw": 258.45 }, { "smiles": "CCCCC[N+](C)(C)C.[I-]", "cid": 29431, "name": "Compound_29431", "mw": 257.16 }, { "smiles": "CN(C)C(C1=CC=CC=C1)(C2=CC=CC=C2)N(C)C", "cid": 29432, "name": "Compound_29432", "mw": 254.38 }, { "smiles": "COC1=CC=C(C=C1)C(C#C)O", "cid": 29433, "name": "Compound_29433", "mw": 162.19 }, { "smiles": "CC(C)CO.CC(C)CO.CC(C)CO.O=[V]", "cid": 29434, "name": "Compound_29434", "mw": 289.31 }, { "smiles": "C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O", "cid": 29435, "name": "Compound_29435", "mw": 163.17 }, { "smiles": "CC1OCC(CO1)(C)C(C)OC(C)C", "cid": 29436, "name": "Compound_29436", "mw": 202.29 }, { "smiles": "CC1=C2C(=CC=C1)C(=CN2)C3CCCN3CC4=CC=CC=C4", "cid": 29437, "name": "Compound_29437", "mw": 290.41 }, { "smiles": "C1CC([NH+](C1)CC2=CC=CC=C2)C3=CNC4=C3C=C(C=C4)Br.[Cl-]", "cid": 29438, "name": "Compound_29438", "mw": 391.74 }, { "smiles": "C1CC(N(C1)CC2=CC=CC=C2)C3=CNC4=C3C=C(C=C4)Br", "cid": 29439, "name": "Compound_29439", "mw": 355.28 }, { "smiles": "C1CC([NH+](C1)CC2=CC=CC=C2)C3=CNC4=C3C=C(C=C4)Cl.[Cl-]", "cid": 29440, "name": "Compound_29440", "mw": 347.29 }, { "smiles": "C1CC(N(C1)CC2=CC=CC=C2)C3=CNC4=C3C=C(C=C4)Cl", "cid": 29441, "name": "Compound_29441", "mw": 310.83 }, { "smiles": "CC1=C(C2=CC=CC=C2N1)C3CCCN3C", "cid": 29442, "name": "Compound_29442", "mw": 214.31 }, { "smiles": "CC1(CCC([NH2+]1)C2=CNC3=CC=CC=C32)C.[Cl-]", "cid": 29443, "name": "Compound_29443", "mw": 250.77 }, { "smiles": "CC1(CCC(N1)C2=CNC3=CC=CC=C32)C", "cid": 29444, "name": "Compound_29444", "mw": 214.31 }, { "smiles": "CC1CC([NH+](C1)C)C2=CNC3=CC=CC=C32.[Cl-]", "cid": 29445, "name": "Compound_29445", "mw": 250.77 }, { "smiles": "CC1CC(N(C1)C)C2=CNC3=CC=CC=C32", "cid": 29446, "name": "Compound_29446", "mw": 214.31 }, { "smiles": "CN1CCCC1C2=CNC3=C2C=C(C=C3)Cl", "cid": 29447, "name": "Compound_29447", "mw": 234.73 }, { "smiles": "CN1CCCC1C2=CNC3=C2C=C(C=C3)O", "cid": 29448, "name": "Compound_29448", "mw": 216.28 }, { "smiles": "CN1CCCC1C2=CN(C3=CC=CC=C32)C", "cid": 29449, "name": "Compound_29449", "mw": 214.31 }, { "smiles": "CC1CCC([NH2+]1)C2=CNC3=CC=CC=C32.[Cl-]", "cid": 29450, "name": "Compound_29450", "mw": 236.75 }, { "smiles": "CC1CCC(N1)C2=CNC3=CC=CC=C32", "cid": 29451, "name": "Compound_29451", "mw": 200.28 }, { "smiles": "CC1CCC(N1C)C2=CNC3=CC=CC=C32", "cid": 29452, "name": "Compound_29452", "mw": 214.31 }, { "smiles": "CC1=CC2=C(C=C1)NC=C2C3CCCN3C", "cid": 29453, "name": "Compound_29453", "mw": 214.31 }, { "smiles": "CC1=C2C(=CC=C1)C(=CN2)C3CCCN3C", "cid": 29454, "name": "Compound_29454", "mw": 214.31 }, { "smiles": "CCC1CCC([NH2+]1)C2=CNC3=CC=CC=C32.[Cl-]", "cid": 29455, "name": "Compound_29455", "mw": 250.77 }, { "smiles": "CCC1CCC(N1)C2=CNC3=CC=CC=C32", "cid": 29456, "name": "Compound_29456", "mw": 214.31 }, { "smiles": "CCN1C(CCC1(C)C)C2=CNC3=CC=CC=C32", "cid": 29457, "name": "Compound_29457", "mw": 242.37 }, { "smiles": "CC1(CCC(N1C)C2=CNC3=CC=CC=C32)C", "cid": 29458, "name": "Compound_29458", "mw": 228.34 }, { "smiles": "CN1CCCC1C2=CNC3=C2C(=CC=C3)Cl", "cid": 29459, "name": "Compound_29459", "mw": 234.73 }, { "smiles": "CN1CCCC1C2=CNC3=C2C=C(C=C3)Br", "cid": 29460, "name": "Compound_29460", "mw": 279.18 }, { "smiles": "CC[NH+]1CCCC1C2=CNC3=CC=CC=C32.[Cl-]", "cid": 29461, "name": "Compound_29461", "mw": 250.77 }, { "smiles": "CCN1CCCC1C2=CNC3=CC=CC=C32", "cid": 29462, "name": "Compound_29462", "mw": 214.31 }, { "smiles": "CC1CC[NH+](C1C2=CNC3=CC=CC=C32)C.[Cl-]", "cid": 29463, "name": "Compound_29463", "mw": 250.77 }, { "smiles": "CC1CCN(C1C2=CNC3=CC=CC=C32)C", "cid": 29464, "name": "Compound_29464", "mw": 214.31 }, { "smiles": "CN1CCCC1C2=CNC3=C2C=C(C=C3)OC", "cid": 29465, "name": "Compound_29465", "mw": 230.31 }, { "smiles": "C1CC(N(C1)CC2=CC=CC=C2)C3=CNC4=CC=CC=C43", "cid": 29466, "name": "Compound_29466", "mw": 276.38 }, { "smiles": "CCCCCCOC(=O)C=CC(=O)OCCCCCC", "cid": 29467, "name": "Compound_29467", "mw": 284.4 }, { "smiles": "CCCOP(=O)(NCC[N+](C)(C)C)NCC[N+](C)(C)C.[Br-].[Br-]", "cid": 29468, "name": "Compound_29468", "mw": 470.23 }, { "smiles": "C[N+](C)(CCCNP(=O)(NCCC[N+](C)(C)CC1=CC=CC=C1)OC2=CC=CC=C2)CC3=CC=CC=C3.[Br-].[Br-]", "cid": 29470, "name": "Compound_29470", "mw": 684.5 }, { "smiles": "CC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)CC1=CC=CC=C1)OC2=CC=C(C=C2)C)CC3=CC=CC=C3.[Br-].[Br-]", "cid": 29472, "name": "Compound_29472", "mw": 754.63 }, { "smiles": "CC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)CC1=CC=CC=C1)OC2=CC=CC=C2)CC3=CC=CC=C3.[Br-].[Br-]", "cid": 29474, "name": "Compound_29474", "mw": 740.61 }, { "smiles": "CC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)CC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=CC=C3.[Br-].[Br-]", "cid": 29476, "name": "Compound_29476", "mw": 785.6 }, { "smiles": "CC(C)C1=C(C=C(C=C1)C(=O)O)N(CCCl)CCCl", "cid": 29478, "name": "Compound_29478", "mw": 304.22 }, { "smiles": "CCCC1=C(C=C(C=C1)C(=O)O)N(CCCl)CCCl", "cid": 29479, "name": "Compound_29479", "mw": 304.22 }, { "smiles": "C[N+](C)(CC1=CC=CC=C1)C2(CCCCC2)CC3=CC=CC=C3.[Br-]", "cid": 29480, "name": "Compound_29480", "mw": 388.39 }, { "smiles": "COC1=CC(=CC(=C1)C#N)OC", "cid": 29482, "name": "Compound_29482", "mw": 163.18 }, { "smiles": "C1=NC(=C(N1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 29483, "name": "Compound_29483", "mw": 158.07 }, { "smiles": "CN1C=NC(=C1[N+](=O)[O-])[N+](=O)[O-]", "cid": 29484, "name": "Compound_29484", "mw": 172.1 }, { "smiles": "CC1=NC(=C(N1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 29485, "name": "Compound_29485", "mw": 172.1 }, { "smiles": "CC1=NC(=C(N1C)[N+](=O)[O-])[N+](=O)[O-]", "cid": 29486, "name": "Compound_29486", "mw": 186.13 }, { "smiles": "COC1=CC=C(C=C1)C=CC(=O)NC2=CC=C(C=C2)O", "cid": 29487, "name": "Compound_29487", "mw": 269.3 }, { "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)NC)O", "cid": 29488, "name": "Compound_29488", "mw": 209.24 }, { "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)NCO", "cid": 29489, "name": "Compound_29489", "mw": 209.24 }, { "smiles": "CN(C)CCN1C2=C(C=C(C=C2)Cl)S(=O)(=O)C3=CC=CC=C3C1=O", "cid": 29490, "name": "Compound_29490", "mw": 364.85 }, { "smiles": "CCCCCCCCCCCCCCCC[NH+]=C(N)N.[Cl-]", "cid": 29491, "name": "Compound_29491", "mw": 319.96 }, { "smiles": "CCCCCCCCCCCCCCCCN=C(N)N", "cid": 29492, "name": "Compound_29492", "mw": 283.5 }, { "smiles": "C1=CC(=CC=C1N)NCCN", "cid": 29493, "name": "Compound_29493", "mw": 151.21 }, { "smiles": "CC(=O)CSC(=S)N(C)C", "cid": 29494, "name": "Compound_29494", "mw": 177.29 }, { "smiles": "CC1CCC[NH+](C1)CN2C3=CC=CC=C3N=N2.[Cl-]", "cid": 29495, "name": "Compound_29495", "mw": 266.78 }, { "smiles": "CC1CCCN(C1)CN2C3=CC=CC=C3N=N2", "cid": 29496, "name": "Compound_29496", "mw": 230.32 }, { "smiles": "CC1CC[NH+](CC1)CN2C3=CC=CC=C3N=N2.[Cl-]", "cid": 29497, "name": "Compound_29497", "mw": 266.78 }, { "smiles": "CC1CCN(CC1)CN2C3=CC=CC=C3N=N2", "cid": 29498, "name": "Compound_29498", "mw": 230.32 }, { "smiles": "CC1CCCCN1CC2=CNC3=CC=CC=C32", "cid": 29499, "name": "Compound_29499", "mw": 228.34 }, { "smiles": "CC1CCCN(C1)CC2=CNC3=CC=CC=C32", "cid": 29500, "name": "Compound_29500", "mw": 228.34 }, { "smiles": "C1CC[NH+](C1)CN2C3=CC=CC=C3N=N2.[Cl-]", "cid": 29501, "name": "Compound_29501", "mw": 238.72 }, { "smiles": "C1CCN(C1)CN2C3=CC=CC=C3N=N2", "cid": 29502, "name": "Compound_29502", "mw": 202.26 }, { "smiles": "CN(C)C1=NC2=CC(=C(C=C2C(=N1)N)OC)OC", "cid": 29503, "name": "Compound_29503", "mw": 248.29 }, { "smiles": "CC(C)COC(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC", "cid": 29504, "name": "Compound_29504", "mw": 389.46 }, { "smiles": "C[N+](C)(C)C1CSSC1.[I-]", "cid": 29505, "name": "Compound_29505", "mw": 291.22 }, { "smiles": "CCCCCCCCCCCCCCI", "cid": 29507, "name": "Compound_29507", "mw": 324.29 }, { "smiles": "COC1=CC=C(C=C1)OC(=O)NC2=CC=CC=C2", "cid": 29508, "name": "Compound_29508", "mw": 243.26 }, { "smiles": "CCC(CC)CC1=CC=CC=C1", "cid": 29509, "name": "Compound_29509", "mw": 162.28 }, { "smiles": "CC1=NC2=C(O1)C=CC(=C2)Cl", "cid": 29510, "name": "Compound_29510", "mw": 167.59 }, { "smiles": "C1=CC=C(C=C1)C(=O)OCCCCOC(=O)C2=CC=CC=C2", "cid": 29511, "name": "Compound_29511", "mw": 298.34 }, { "smiles": "CC(C)C[C@@H](C(=O)O)N.CC(C)C[C@@H](C(=O)O)N.[Co]", "cid": 29512, "name": "Compound_29512", "mw": 321.28 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[NH3+])CC=C4[C@@]3(CC[C@@H](C4)[NH2+]C)C.[Cl-].[Cl-]", "cid": 29517, "name": "Compound_29517", "mw": 375.43 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N)CC=C4[C@@]3(CC[C@@H](C4)NC)C", "cid": 29518, "name": "Compound_29518", "mw": 302.51 }, { "smiles": "CC1=C(C=C(C=C1)Cl)N=C=S", "cid": 29519, "name": "Compound_29519", "mw": 183.66 }, { "smiles": "CC(=C)C(=O)NC1=CC=C(C=C1)O", "cid": 29520, "name": "Compound_29520", "mw": 177.2 }, { "smiles": "CC(=O)OCCN(CCOC(=O)C)C1=CC=CC=C1", "cid": 29521, "name": "Compound_29521", "mw": 265.31 }, { "smiles": "CC1=CC=CC=C1OCC(COC(=O)C2=CN=CC=C2)OC(=O)C3=CN=CC=C3", "cid": 29522, "name": "Compound_29522", "mw": 392.41 }, { "smiles": "C1(=C(SC(=C1I)I)I)I", "cid": 29523, "name": "Compound_29523", "mw": 587.73 }, { "smiles": "CC(C1=CC=CC=C1)C(C)(C)C", "cid": 29524, "name": "Compound_29524", "mw": 162.28 }, { "smiles": "C[NH+](CCC(=O)C1=CC=C(C=C1)OC)CC(=O)O.[Cl-]", "cid": 29525, "name": "Compound_29525", "mw": 287.74 }, { "smiles": "CN(CCC(=O)C1=CC=C(C=C1)OC)CC(=O)O", "cid": 29526, "name": "Compound_29526", "mw": 251.28 }, { "smiles": "COC1=C(C=CC(=C1)C=CC(=O)N)O", "cid": 29527, "name": "Compound_29527", "mw": 193.2 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=C(C(=O)C=C2)O", "cid": 29528, "name": "Compound_29528", "mw": 241.25 }, { "smiles": "CC(=C)C(=O)OCCNC1=CC=CC=C1", "cid": 29530, "name": "Compound_29530", "mw": 205.26 }, { "smiles": "CC(=O)C12CC1CC3C2(CCC4C3C=C(C5=CC(=O)C6CC6C45C)Cl)C", "cid": 29531, "name": "Compound_29531", "mw": 370.92 }, { "smiles": "CC(=O)NCCSSCCCCS(=O)O", "cid": 29533, "name": "Compound_29533", "mw": 271.43 }, { "smiles": "COC1=CC=C(C=C1)NC(=O)CI", "cid": 29534, "name": "Compound_29534", "mw": 291.09 }, { "smiles": "CC1=CC(=C(C=C1)C(=O)C2=COC3=C2C(=C(C=C3)O)C[NH+](C)C)C.[Cl-]", "cid": 29535, "name": "Compound_29535", "mw": 359.85 }, { "smiles": "CC1=CC(=C(C=C1)C(=O)C2=COC3=C2C(=C(C=C3)O)CN(C)C)C", "cid": 29536, "name": "Compound_29536", "mw": 323.39 }, { "smiles": "C[C@H]1CC2C(CCC3(C2C[C@@H]4[C@]3(OC(O4)(C)C)C(=O)C)C)C5(C1=CC(=O)CC5)C", "cid": 29537, "name": "Compound_29537", "mw": 400.56 }, { "smiles": "CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)OC)OC)OC)OC)OC", "cid": 29538, "name": "Compound_29538", "mw": 538.55 }, { "smiles": "CCOC1=CC=C(C=C1)N(C(=O)C)O", "cid": 29539, "name": "Compound_29539", "mw": 195.22 }, { "smiles": "CC(=O)N(C1=CC=CC=C1)C2=CC=CS2", "cid": 29540, "name": "Compound_29540", "mw": 217.29 }, { "smiles": "C1CN=C(C2=C(N1)C=CC(=C2)OC(F)(F)F)C3=CC=CC=C3", "cid": 29541, "name": "Compound_29541", "mw": 306.29 }, { "smiles": "CC1=CC=C(C=C1)C2=NC(=NC(=N2)N)N", "cid": 29542, "name": "Compound_29542", "mw": 201.23 }, { "smiles": "CCN=C(N)N", "cid": 29544, "name": "Compound_29544", "mw": 87.13 }, { "smiles": "CC(C)NCC(CC1=CC=CC=C1)O", "cid": 29545, "name": "Compound_29545", "mw": 193.29 }, { "smiles": "CCCCCC(=O)C1=C(C=C(C=C1)OCCCC)O", "cid": 29546, "name": "Compound_29546", "mw": 264.36 }, { "smiles": "CN(C)CCCNC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2F", "cid": 29547, "name": "Compound_29547", "mw": 334.82 }, { "smiles": "C1=CC=C(C=C1)N(CCOC(=O)N)CCOC(=O)N", "cid": 29548, "name": "Compound_29548", "mw": 267.28 }, { "smiles": "CC1=CC(=CC=C1)N(CCOC(=O)N)CCOC(=O)N", "cid": 29549, "name": "Compound_29549", "mw": 281.31 }, { "smiles": "CC1=CC=C(C=C1)N(CCOC(=O)N)CCOC(=O)N", "cid": 29550, "name": "Compound_29550", "mw": 281.31 }, { "smiles": "COC1=CC=C(C=C1)N(CCOC(=O)N)CCOC(=O)N", "cid": 29551, "name": "Compound_29551", "mw": 297.31 }, { "smiles": "CC1=CC=C(C=C1)N(CCCOC(=O)N)CCCOC(=O)N", "cid": 29552, "name": "Compound_29552", "mw": 309.37 }, { "smiles": "C[C@H](CCCC(C)(C)O)[C@H]1CCC2[C@@]1(CCCC2=CC=C3C[C@@H](CCC3=C)O)C", "cid": 29553, "name": "Compound_29553", "mw": 400.65 }, { "smiles": "CC(=O)NC1=C2C=CC=C3C2=C(C=C1)C4=CC=CC=C43", "cid": 29554, "name": "Compound_29554", "mw": 259.31 }, { "smiles": "C1=CC(=CC=C1N)OC(=O)OC2=CC=C(C=C2)N", "cid": 29555, "name": "Compound_29555", "mw": 244.25 }, { "smiles": "COCC[Hg].COCC[Hg].O[Si](=O)O", "cid": 29556, "name": "Compound_29556", "mw": 597.46 }, { "smiles": "CCC1CCC(N1C)C2=CNC3=CC=CC=C32", "cid": 29557, "name": "Compound_29557", "mw": 228.34 }, { "smiles": "CC[NH+]1CCC2C(C1)CCCC2OC3CCCC4C3CC[NH+](C4)CC.[Br-].[Br-]", "cid": 29558, "name": "Compound_29558", "mw": 510.4 }, { "smiles": "CCN1CCC2C(C1)CCCC2OC3CCCC4C3CCN(C4)CC", "cid": 29559, "name": "Compound_29559", "mw": 348.58 }, { "smiles": "CC(C(Cl)(Cl)Cl)OC(=O)C", "cid": 29560, "name": "Compound_29560", "mw": 205.47 }, { "smiles": "CC1(CC2(CC2(C1=O)C(C)(C)C)C(C)(C)C)C", "cid": 29561, "name": "Compound_29561", "mw": 236.4 }, { "smiles": "CC(=CC(=CC(=O)C(C)(C)C)C)C", "cid": 29562, "name": "Compound_29562", "mw": 180.29 }, { "smiles": "CCCCCCCCCCCC[N+](CCO)(CCO)CC1=CC=CC=C1.[Cl-]", "cid": 29563, "name": "Compound_29563", "mw": 400.05 }, { "smiles": "CC(=O)OC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)[N+](=O)[O-]", "cid": 29565, "name": "Compound_29565", "mw": 269.26 }, { "smiles": "C1CS(=O)(=O)NCN1CN2CCS(=O)(=O)NC2", "cid": 29566, "name": "Compound_29566", "mw": 284.36 }, { "smiles": "COC(=O)C=C(C(=O)OC)Cl", "cid": 29567, "name": "Compound_29567", "mw": 178.57 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Br)Cl", "cid": 29568, "name": "Compound_29568", "mw": 225.9 }, { "smiles": "CC(=O)NNC(=O)N1CC2=C(C=CC(=C2)Cl)OC3=CC=CC=C31", "cid": 29569, "name": "Compound_29569", "mw": 331.76 }, { "smiles": "C(CBr)C(CBr)O", "cid": 29570, "name": "Compound_29570", "mw": 231.91 }, { "smiles": "CCCC(CBr)Br", "cid": 29571, "name": "Compound_29571", "mw": 229.94 }, { "smiles": "CC1=C(C=CC(=C1)Cl)Cl", "cid": 29572, "name": "Compound_29572", "mw": 161.03 }, { "smiles": "C(C(=O)O)S[Bi](SCC(=O)O)SCC(=O)O", "cid": 29573, "name": "Compound_29573", "mw": 482.31 }, { "smiles": "CC1=C(C=C(C=C1[N+](=O)[O-])N)[N+](=O)[O-]", "cid": 29574, "name": "Compound_29574", "mw": 197.15 }, { "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl", "cid": 29575, "name": "Compound_29575", "mw": 390.86 }, { "smiles": "CCCCC(C)(C)C1C2=CC3=C(C=C2CC([NH+]1C)C)OCO3.[Cl-]", "cid": 29576, "name": "Compound_29576", "mw": 339.91 }, { "smiles": "CCCCC(C)(C)C1C2=CC3=C(C=C2CC(N1C)C)OCO3", "cid": 29577, "name": "Compound_29577", "mw": 303.45 }, { "smiles": "CN1CCCCC1COC2C3=C(C=CC4=CC=CC=C24)N=CC=C3", "cid": 29578, "name": "Compound_29578", "mw": 320.44 }, { "smiles": "C(C(=[NH2+])N)S.[Cl-]", "cid": 29579, "name": "Compound_29579", "mw": 126.61 }, { "smiles": "C(C(=N)N)S", "cid": 29580, "name": "Compound_29580", "mw": 90.15 }, { "smiles": "C(C(=[NH2+])N)SSCC(=N)N.OS(=O)(=O)[O-]", "cid": 29581, "name": "Compound_29581", "mw": 276.37 }, { "smiles": "C(C(=N)N)SSCC(=N)N", "cid": 29582, "name": "Compound_29582", "mw": 178.29 }, { "smiles": "CC(=C)C(=O)OCCC1CCCCN1", "cid": 29583, "name": "Compound_29583", "mw": 197.28 }, { "smiles": "C#CCN1C2=CC=CC=C2OC1=O", "cid": 29584, "name": "Compound_29584", "mw": 173.17 }, { "smiles": "C[NH+](C)CCCN1C2=C(C=CC(=C2)C(F)(F)F)OC1=O.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 29585, "name": "Compound_29585", "mw": 517.37 }, { "smiles": "CN(C)CCCN1C2=C(C=CC(=C2)C(F)(F)F)OC1=O", "cid": 29586, "name": "Compound_29586", "mw": 288.27 }, { "smiles": "CC(C)C1=C(C(=C(C=C1)C(=O)O)O)O", "cid": 29587, "name": "Compound_29587", "mw": 196.2 }, { "smiles": "C[N+]1=C(SC2=C1CCCC2)C3=CC=C(C=C3)N(C)C.[I-]", "cid": 29588, "name": "Compound_29588", "mw": 400.33 }, { "smiles": "CN(C)C1=CC=C(C=C1)C(=[N+](C)C)SC.[I-]", "cid": 29590, "name": "Compound_29590", "mw": 350.27 }, { "smiles": "CC1(C(OC(=O)O1)(C)C)C", "cid": 29592, "name": "Compound_29592", "mw": 144.17 }, { "smiles": "CC(C)CCCC#N", "cid": 29593, "name": "Compound_29593", "mw": 111.19 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2O", "cid": 29594, "name": "Compound_29594", "mw": 212.25 }, { "smiles": "C1=CC=C(C=C1)C2=C(C=CC(=C2)N)O", "cid": 29595, "name": "Compound_29595", "mw": 185.23 }, { "smiles": "C(CCl)C=O", "cid": 29596, "name": "Compound_29596", "mw": 92.52 }, { "smiles": "C[N+](C)(CCOP(=O)(C)F)C1=CC=CC=C1.COS(=O)(=O)[O-]", "cid": 29597, "name": "Compound_29597", "mw": 357.34 }, { "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=CC=CC=C2OC3=CC=CC=C3.[Cl-]", "cid": 29599, "name": "Compound_29599", "mw": 376.88 }, { "smiles": "C1CCN(CC1)CCOC(=O)NC2=CC=CC=C2OC3=CC=CC=C3", "cid": 29600, "name": "Compound_29600", "mw": 340.42 }, { "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=CC(=CC=C2)OC3=CC=CC=C3.[Cl-]", "cid": 29601, "name": "Compound_29601", "mw": 376.88 }, { "smiles": "C1CCN(CC1)CCOC(=O)NC2=CC(=CC=C2)OC3=CC=CC=C3", "cid": 29602, "name": "Compound_29602", "mw": 340.42 }, { "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=CC=CC=C2OCC3=CC=CC=C3.[Cl-]", "cid": 29603, "name": "Compound_29603", "mw": 390.91 }, { "smiles": "C1CCN(CC1)CCOC(=O)NC2=CC=CC=C2OCC3=CC=CC=C3", "cid": 29604, "name": "Compound_29604", "mw": 354.45 }, { "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=CC(=CC=C2)OCC3=CC=CC=C3.[Cl-]", "cid": 29605, "name": "Compound_29605", "mw": 390.91 }, { "smiles": "C1CCN(CC1)CCOC(=O)NC2=CC(=CC=C2)OCC3=CC=CC=C3", "cid": 29606, "name": "Compound_29606", "mw": 354.45 }, { "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3.[Cl-]", "cid": 29607, "name": "Compound_29607", "mw": 390.91 }, { "smiles": "C1CCN(CC1)CCOC(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3", "cid": 29608, "name": "Compound_29608", "mw": 354.45 }, { "smiles": "CC1(SCCS1)CC2(SCCS2)C", "cid": 29609, "name": "Compound_29609", "mw": 252.49 }, { "smiles": "C1CCC2C(C1)OS(=O)O2", "cid": 29610, "name": "Compound_29610", "mw": 162.21 }, { "smiles": "CC1=C[N+](=CC(=C1N=NC2=CC=C(C=C2)N(C)C)C)[O-]", "cid": 29611, "name": "Compound_29611", "mw": 270.34 }, { "smiles": "CCOC1=C(C=C(C=C1)C(=O)NCC2=CC=C(C=C2)OCC[NH2+]C)OCC.[Cl-]", "cid": 29612, "name": "Compound_29612", "mw": 408.93 }, { "smiles": "COC1=C(C(=CC(=C1)C=O)Cl)O", "cid": 29622, "name": "Compound_29622", "mw": 186.59 }, { "smiles": "CC1=CC(=C(C=[N+]1[O-])C)N=NC2=CC=C(C=C2)N(C)C", "cid": 29623, "name": "Compound_29623", "mw": 270.34 }, { "smiles": "C1=CC=C(C(=C1)CC#N)Br", "cid": 29625, "name": "Compound_29625", "mw": 196.05 }, { "smiles": "CC(C)CCOC(=O)C(=C)C#N", "cid": 29626, "name": "Compound_29626", "mw": 167.21 }, { "smiles": "CCCC1COC(OC1)C(C)C", "cid": 29627, "name": "Compound_29627", "mw": 172.27 }, { "smiles": "CCCC1(COC(OC1)C)C(C)OC(C)C", "cid": 29628, "name": "Compound_29628", "mw": 230.35 }, { "smiles": "CC1OCC(CO1)(C)COC", "cid": 29629, "name": "Compound_29629", "mw": 160.21 }, { "smiles": "CCOC(=O)C1=C(N(N=C1C)CC2=CC=CC=C2)OCC[N+](C)(C)C.[I-]", "cid": 29630, "name": "Compound_29630", "mw": 473.36 }, { "smiles": "C[C@@H](CCC(=O)C1=COC=C1)CC(=O)CC(C)C", "cid": 29632, "name": "Compound_29632", "mw": 250.34 }, { "smiles": "CC1=C(C=CC(=C1)Cl)OCC(=O)[O-].[NH4+]", "cid": 29633, "name": "Compound_29633", "mw": 217.65 }, { "smiles": "CCCCCCCCCCCCCS", "cid": 29634, "name": "Compound_29634", "mw": 216.43 }, { "smiles": "CC(CCOC(=O)C=C)OC(=O)C=C", "cid": 29635, "name": "Compound_29635", "mw": 198.22 }, { "smiles": "CCOC(=O)C1=CNC2=CC(=C(C=C2C1=O)OCC3CC3)OCC4CC4", "cid": 29636, "name": "Compound_29636", "mw": 357.41 }, { "smiles": "CCNC1CCCC2=CC=CC=C12", "cid": 29637, "name": "Compound_29637", "mw": 175.28 }, { "smiles": "CC[C@@H]1CCC[C@@H](C1)C", "cid": 29638, "name": "Compound_29638", "mw": 126.24 }, { "smiles": "CC(=CC(=O)O)OP(=O)(OC)OC", "cid": 29639, "name": "Compound_29639", "mw": 210.12 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC(=CC=C1)OCC2=CC=CC=C2.[Cl-]", "cid": 29642, "name": "Compound_29642", "mw": 348.87 }, { "smiles": "CCN(CC)CC(=O)NC1=CC(=CC=C1)OCC2=CC=CC=C2", "cid": 29643, "name": "Compound_29643", "mw": 312.41 }, { "smiles": "CC1=C(OC(=N1)C(C)C)C", "cid": 29644, "name": "Compound_29644", "mw": 139.2 }, { "smiles": "C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)[O-])N=NC2=C(C3=C(C=C2)C(=CC=C3)S(=O)(=O)[O-])O.[Na+].[Na+]", "cid": 29646, "name": "Compound_29646", "mw": 560.5 }, { "smiles": "C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)O)N=NC2=C(C3=C(C=C2)C(=CC=C3)S(=O)(=O)O)O", "cid": 29647, "name": "Compound_29647", "mw": 516.53 }, { "smiles": "C([C@@H](C(=O)O)NC=O)S", "cid": 29649, "name": "Compound_29649", "mw": 149.17 }, { "smiles": "C1=CC=C(C(=C1)C2=NN=C(O2)C3=CC=CC=C3N)N", "cid": 29650, "name": "Compound_29650", "mw": 252.28 }, { "smiles": "CN(C)CCOC1CC2=C(C=C(C=C2)Cl)SC3=CC=CC=C13", "cid": 29652, "name": "Compound_29652", "mw": 333.88 }, { "smiles": "CC(C)CCC(C(C)C)O", "cid": 29653, "name": "Compound_29653", "mw": 144.26 }, { "smiles": "CCCC(C)(CC(C)C)O", "cid": 29654, "name": "Compound_29654", "mw": 144.26 }, { "smiles": "CCC(C)C(C(C)CC)O", "cid": 29655, "name": "Compound_29655", "mw": 144.26 }, { "smiles": "CC(C)C(C)CO", "cid": 29656, "name": "Compound_29656", "mw": 102.18 }, { "smiles": "CCCCOC(=O)CC[N+](C)(C)C.[I-]", "cid": 29657, "name": "Compound_29657", "mw": 315.19 }, { "smiles": "CN1CCN(CC1)C2=C3C=CC(=CC3=CC(=N2)Cl)[N+](=O)[O-]", "cid": 29659, "name": "Compound_29659", "mw": 306.75 }, { "smiles": "C1C=C2C=CC=C3C2=C4C1=CC=CC4=CC=C3", "cid": 29660, "name": "Compound_29660", "mw": 216.28 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=[N+](CCO)[O-]", "cid": 29661, "name": "Compound_29661", "mw": 200.15 }, { "smiles": "CCN(CCCNC1=NC(=NC(=C1N=NC2=CC=C(C=C2)C(=O)OCC)N)N)CCCl.Cl", "cid": 29662, "name": "Compound_29662", "mw": 485.42 }, { "smiles": "CCN(CCCNC1=NC(=NC(=C1N=NC2=CC=C(C=C2)C(=O)OCC)N)N)CCCl", "cid": 29663, "name": "Compound_29663", "mw": 448.96 }, { "smiles": "C1=CC(=CC=C1N=C(N)N=C(N)N)Br", "cid": 29665, "name": "Compound_29665", "mw": 256.11 }, { "smiles": "CC1=CC(=CC=C1)N=C(N)N=C(N)N", "cid": 29667, "name": "Compound_29667", "mw": 191.24 }, { "smiles": "C1=CC=C(C(=C1)N=C(N)N=C(N)N)Cl", "cid": 29669, "name": "Compound_29669", "mw": 211.66 }, { "smiles": "CCOC1=CC=C(C=C1)N=C(N)N=C(N)N", "cid": 29671, "name": "Compound_29671", "mw": 221.26 }, { "smiles": "CCN(CCCCCNC1=NC(=NC(=C1N=NC2=CC=C(C=C2)C(=O)OCC)N)N)CCCl.Cl", "cid": 29672, "name": "Compound_29672", "mw": 513.47 }, { "smiles": "CCN(CCCCCNC1=NC(=NC(=C1N=NC2=CC=C(C=C2)C(=O)OCC)N)N)CCCl", "cid": 29673, "name": "Compound_29673", "mw": 477.01 }, { "smiles": "CCN(CCCCCCNC1=NC(=NC(=C1N=NC2=CC=C(C=C2)C(=O)OCC)N)N)CCCl.Cl", "cid": 29674, "name": "Compound_29674", "mw": 527.5 }, { "smiles": "CCN(CCCCCCNC1=NC(=NC(=C1N=NC2=CC=C(C=C2)C(=O)OCC)N)N)CCCl", "cid": 29675, "name": "Compound_29675", "mw": 491.04 }, { "smiles": "CN1CC[C@@H]2[C@H](C1)CCCC2NC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 29676, "name": "Compound_29676", "mw": 362.47 }, { "smiles": "CCOC(=O)C(C(=O)OCC)SP(=O)(OCC)OCC", "cid": 29677, "name": "Compound_29677", "mw": 328.32 }, { "smiles": "C=CCCCCC1CO1", "cid": 29678, "name": "Compound_29678", "mw": 126.2 }, { "smiles": "C1CN1C(=O)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 29679, "name": "Compound_29679", "mw": 192.17 }, { "smiles": "CC(=O)N1CCCC=C1", "cid": 29680, "name": "Compound_29680", "mw": 125.17 }, { "smiles": "CCCC(=O)OC1=CC2=C(C=C1)NC=C2CC[NH3+].CC(=O)[O-]", "cid": 29681, "name": "Compound_29681", "mw": 306.36 }, { "smiles": "CCCC(=O)OC1=CC2=C(C=C1)NC=C2CCN", "cid": 29682, "name": "Compound_29682", "mw": 246.31 }, { "smiles": "C1=CC(=CC=C1C(=O)OC2=CC3=C(C=C2)NC=C3CC[NH3+])[NH3+].[Cl-].[Cl-]", "cid": 29683, "name": "Compound_29683", "mw": 368.26 }, { "smiles": "C1=CC(=CC=C1C(=O)OC2=CC3=C(C=C2)NC=C3CCN)N", "cid": 29684, "name": "Compound_29684", "mw": 295.34 }, { "smiles": "CC(=O)[O-].C1=CC2=C(C=C1OC(=O)C3=CC=NC=C3)C(=CN2)CC[NH3+]", "cid": 29685, "name": "Compound_29685", "mw": 341.37 }, { "smiles": "C1=CC2=C(C=C1OC(=O)C3=CC=NC=C3)C(=CN2)CCN", "cid": 29686, "name": "Compound_29686", "mw": 281.32 }, { "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.C(=O)(O)[O-]", "cid": 29687, "name": "Compound_29687", "mw": 253.34 }, { "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.C(#N)[S-]", "cid": 29689, "name": "Compound_29689", "mw": 250.41 }, { "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.[O-]I(=O)=O", "cid": 29690, "name": "Compound_29690", "mw": 367.23 }, { "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.[C-]#N", "cid": 29691, "name": "Compound_29691", "mw": 218.34 }, { "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.C1=CC=C(C=C1)C(=O)[O-]", "cid": 29692, "name": "Compound_29692", "mw": 313.44 }, { "smiles": "CCN(CC)C(=S)[S-].CC[N+](CC)(CC)CC1=CC=CC=C1", "cid": 29693, "name": "Compound_29693", "mw": 340.6 }, { "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.CCOC(=S)[S-]", "cid": 29694, "name": "Compound_29694", "mw": 313.53 }, { "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.CC[N+](CC)(CC)CC1=CC=CC=C1.C(=O)(C(=O)[O-])[O-]", "cid": 29695, "name": "Compound_29695", "mw": 472.67 }, { "smiles": "CCSC(=O)NCCC[NH+](C)C.[Cl-]", "cid": 29696, "name": "Compound_29696", "mw": 226.77 }, { "smiles": "CCSC(=O)NCCCN(C)C", "cid": 29697, "name": "Compound_29697", "mw": 190.31 }, { "smiles": "CN1C(=CN=C1C2=NN=C(S2)N)[N+](=O)[O-]", "cid": 29698, "name": "Compound_29698", "mw": 226.22 }, { "smiles": "C=CCOC1=C(C=C(C=C1)CC(=O)NO)Cl", "cid": 29699, "name": "Compound_29699", "mw": 241.67 }, { "smiles": "C1=CC=C(C=C1)C(=O)OCC[NH2+]C(=N)N.[N+](=O)([O-])[O-]", "cid": 29700, "name": "Compound_29700", "mw": 270.24 }, { "smiles": "C1=CC=C(C=C1)C(=O)OCCN=C(N)N", "cid": 29701, "name": "Compound_29701", "mw": 207.23 }, { "smiles": "C1=CC=C(C=C1)C(=O)OCCCN=C(N)N", "cid": 29703, "name": "Compound_29703", "mw": 221.26 }, { "smiles": "C1=CC(=CC=C1C(=O)OCCCN=C(N)N)[N+](=O)[O-]", "cid": 29705, "name": "Compound_29705", "mw": 266.26 }, { "smiles": "C1=CC(=CC=C1C(=O)OCCCN=C(N)N)N", "cid": 29707, "name": "Compound_29707", "mw": 236.27 }, { "smiles": "C1=CC(=CC=C1C(=O)OCCC[NH+]=C(N)N)O.[Cl-]", "cid": 29708, "name": "Compound_29708", "mw": 273.72 }, { "smiles": "C1=CC(=CC=C1C(=O)OCCCN=C(N)N)O", "cid": 29709, "name": "Compound_29709", "mw": 237.26 }, { "smiles": "CN(C)CCC1C2=CC=CC=C2NC3=CC=CC=C3O1", "cid": 29711, "name": "Compound_29711", "mw": 268.36 }, { "smiles": "CCC(=O)OC1=CC2=C(C=C1)NC=C2CC[NH3+].C(CCC(=O)[O-])CC(=O)O", "cid": 29712, "name": "Compound_29712", "mw": 378.43 }, { "smiles": "CCC(=O)OC1=CC2=C(C=C1)NC=C2CCN", "cid": 29713, "name": "Compound_29713", "mw": 232.28 }, { "smiles": "CC(=O)OC1=CC2=C(C=C1)NC=C2CC[NH3+].C(CCC(=O)[O-])CC(=O)O", "cid": 29714, "name": "Compound_29714", "mw": 364.4 }, { "smiles": "CC(=O)OC1=CC2=C(C=C1)NC=C2CCN", "cid": 29715, "name": "Compound_29715", "mw": 218.26 }, { "smiles": "CCC1CC(OC1=O)C", "cid": 29716, "name": "Compound_29716", "mw": 128.17 }, { "smiles": "CC1CC(C(=O)O1)C(C)C", "cid": 29717, "name": "Compound_29717", "mw": 142.2 }, { "smiles": "CCCCC1CC(OC1=O)C", "cid": 29718, "name": "Compound_29718", "mw": 156.22 }, { "smiles": "C1=C(C=C(C(=C1O)O)SCC(C(=O)O)N)CC(C(=O)O)N", "cid": 29719, "name": "Compound_29719", "mw": 316.34 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)OCC2=CC=CC=C2.[Cl-]", "cid": 29720, "name": "Compound_29720", "mw": 348.87 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)OCC2=CC=CC=C2", "cid": 29721, "name": "Compound_29721", "mw": 312.41 }, { "smiles": "C[N+](C)(C)C1=CC=C(C=C1)N=O.[I-]", "cid": 29722, "name": "Compound_29722", "mw": 292.12 }, { "smiles": "CCOC1=C2C(=C(C=C1)NC(=O)C[NH2+]C(C)C)C=CC=[NH+]2.[Cl-].[Cl-]", "cid": 29724, "name": "Compound_29724", "mw": 360.28 }, { "smiles": "CCOC1=C2C(=C(C=C1)NC(=O)CNC(C)C)C=CC=N2", "cid": 29725, "name": "Compound_29725", "mw": 287.36 }, { "smiles": "C=CC(=O)OCC(CBr)Br", "cid": 29728, "name": "Compound_29728", "mw": 271.94 }, { "smiles": "C1CCN(CC1)CCCC2(C3=CC=CC=C3CCC4=CC=CC=C42)O", "cid": 29730, "name": "Compound_29730", "mw": 335.49 }, { "smiles": "CC1=C(OC2=C(C(=CC(=C12)O)C=O)O)C", "cid": 29731, "name": "Compound_29731", "mw": 206.2 }, { "smiles": "CC(C)OC1=C(C=C(C(=C1)N2C(=O)OC(=N2)C(C)(C)C)Cl)Cl", "cid": 29732, "name": "Compound_29732", "mw": 345.23 }, { "smiles": "C1CN(CCC1O)CCCC(=O)C2=CC=C(C=C2)F.Cl", "cid": 29733, "name": "Compound_29733", "mw": 301.79 }, { "smiles": "C1CN(CCC1O)CCCC(=O)C2=CC=C(C=C2)F", "cid": 29734, "name": "Compound_29734", "mw": 265.33 }, { "smiles": "CC1=C(OC2=C(C(=CC(=C12)O)C(=O)C)O)C", "cid": 29735, "name": "Compound_29735", "mw": 220.22 }, { "smiles": "CCC1=CC(=C2C(=C1O)C(=C(O2)C)C)O", "cid": 29736, "name": "Compound_29736", "mw": 206.24 }, { "smiles": "CCC1=CC(=C2C(=C1OC)C(=C(O2)C)C)OC", "cid": 29737, "name": "Compound_29737", "mw": 234.29 }, { "smiles": "CSC1=CC=C(C=C1)C(C2=CC=C(C=C2)SC)C(Cl)(Cl)Cl", "cid": 29738, "name": "Compound_29738", "mw": 377.79 }, { "smiles": "CC(=CCC1C(O1)(C)C2(CCOC3(C2OC)CC3=O)O)C", "cid": 29739, "name": "Compound_29739", "mw": 296.36 }, { "smiles": "CC(CBr)O", "cid": 29740, "name": "Compound_29740", "mw": 138.99 }, { "smiles": "CCOC(=O)C1=NOC=C1C(=O)C2=CC=CC=C2", "cid": 29741, "name": "Compound_29741", "mw": 245.23 }, { "smiles": "C1=C2C(=C(C(=C1Cl)Cl)O)N=C(N2)C(F)(F)F", "cid": 29742, "name": "Compound_29742", "mw": 271.02 }, { "smiles": "CS(=O)(=O)OCCO", "cid": 29743, "name": "Compound_29743", "mw": 140.16 }, { "smiles": "COC1OCCO1", "cid": 29744, "name": "Compound_29744", "mw": 104.11 }, { "smiles": "C[N+](C)(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.[Cl-]", "cid": 29745, "name": "Compound_29745", "mw": 369.36 }, { "smiles": "C[C@H]1CCC[C@@]2([C@@]1(CCCC2)O)C", "cid": 29746, "name": "Compound_29746", "mw": 182.31 }, { "smiles": "[BH4-].CCCCCCCCCCCCCCCC[N+](C)(C)C", "cid": 29747, "name": "Compound_29747", "mw": 299.4 }, { "smiles": "COC1=C(C=C(C=C1)CC[NH2+]CCC2=CC(=C(C=C2)OC)OC)OC.[Cl-]", "cid": 29748, "name": "Compound_29748", "mw": 381.9 }, { "smiles": "COC1=C(C=C(C=C1)CCNCCC2=CC(=C(C=C2)OC)OC)OC", "cid": 29749, "name": "Compound_29749", "mw": 345.44 }, { "smiles": "CCCC(CC[NH3+])CC(=O)OC1=CC2=C(C=C1)NC=C2.CC(=O)[O-]", "cid": 29750, "name": "Compound_29750", "mw": 334.42 }, { "smiles": "CCCC(CCN)CC(=O)OC1=CC2=C(C=C1)NC=C2", "cid": 29751, "name": "Compound_29751", "mw": 274.36 }, { "smiles": "CCCCCCC(=O)OC1=CC2=C(C=C1)NC=C2CC[NH3+].CC(=O)[O-]", "cid": 29752, "name": "Compound_29752", "mw": 348.44 }, { "smiles": "CCCCCCC(=O)OC1=CC2=C(C=C1)NC=C2CCN", "cid": 29753, "name": "Compound_29753", "mw": 288.39 }, { "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)NC=O)I)C(=O)O)I", "cid": 29754, "name": "Compound_29754", "mw": 599.89 }, { "smiles": "CCC(=O)NC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I", "cid": 29755, "name": "Compound_29755", "mw": 627.94 }, { "smiles": "CCCC(=O)NC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I", "cid": 29756, "name": "Compound_29756", "mw": 641.97 }, { "smiles": "C1CNC2=C1C=CC(=C2)[N+](=O)[O-]", "cid": 29757, "name": "Compound_29757", "mw": 164.16 }, { "smiles": "CN1CCCCC1C2=CN=CC=C2", "cid": 29758, "name": "Compound_29758", "mw": 176.26 }, { "smiles": "CC(C1=CC=CC=C1)C(C)C(=O)O", "cid": 29759, "name": "Compound_29759", "mw": 178.23 }, { "smiles": "C1=CC=C(C=C1)OCC2=CC=C(C=C2)CCCN(CCO)CCO", "cid": 29761, "name": "Compound_29761", "mw": 329.44 }, { "smiles": "C[NH+](C)CCC[NH+]1CCC2(CCC(CC2)CO)CC1.[Cl-].[Cl-]", "cid": 29762, "name": "Compound_29762", "mw": 341.37 }, { "smiles": "CN(C)CCCN1CCC2(CCC(CC2)CO)CC1", "cid": 29763, "name": "Compound_29763", "mw": 268.44 }, { "smiles": "CC(=CC(=O)OC)SP(=O)(OC)OC", "cid": 29764, "name": "Compound_29764", "mw": 240.22 }, { "smiles": "CC1=C(C=CC(=C1)Cl)N=C[NH+](C)C.[Cl-]", "cid": 29765, "name": "Compound_29765", "mw": 233.14 }, { "smiles": "C1=C(C=C(C=C1Cl)Br)Cl", "cid": 29766, "name": "Compound_29766", "mw": 225.9 }, { "smiles": "CN(C)CCCN1CCC2(CCCC(C2)C(F)(F)F)CC1", "cid": 29767, "name": "Compound_29767", "mw": 306.42 }, { "smiles": "CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCC[NH+](CC)CC)I.[Cl-]", "cid": 29770, "name": "Compound_29770", "mw": 681.78 }, { "smiles": "CCCCCCCC(=O)CCCC", "cid": 29771, "name": "Compound_29771", "mw": 184.32 }, { "smiles": "CCCCCCCCCC=CCC1CC(=O)OC1=O", "cid": 29772, "name": "Compound_29772", "mw": 266.38 }, { "smiles": "CCC(=CC)C=O", "cid": 29773, "name": "Compound_29773", "mw": 98.14 }, { "smiles": "CCOC(=O)C1C(O1)C", "cid": 29774, "name": "Compound_29774", "mw": 130.14 }, { "smiles": "CCC(CC)CCC(C)O", "cid": 29775, "name": "Compound_29775", "mw": 144.26 }, { "smiles": "CCCCCCCCCCC(=O)CCCCCCCCCC", "cid": 29776, "name": "Compound_29776", "mw": 310.57 }, { "smiles": "CCCCCCCCCCCCCCCCCC1CCCCC1", "cid": 29777, "name": "Compound_29777", "mw": 322.62 }, { "smiles": "CC1CC2C3CC(C4=CC(=O)C=CC4(C3=CCC2(C1(C(=O)COC(=O)C)O)C)C)F", "cid": 29778, "name": "Compound_29778", "mw": 416.49 }, { "smiles": "CCN1CCCCCC1=O", "cid": 29779, "name": "Compound_29779", "mw": 141.21 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C1=C(C(=C(S1)C(=O)OCC[N+](C)(CC)CC)C2=CC=CO2)C3=CC=CO3.[I-].[I-]", "cid": 29780, "name": "Compound_29780", "mw": 786.51 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C1=C(C(=C(C=C1)C(=O)OCC[N+](C)(CC)CC)C2=CC=CC=C2)C3=CC=CC=C3.[I-].[I-]", "cid": 29782, "name": "Compound_29782", "mw": 800.56 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C1=C(C(=C(S1)C(=O)OCC[N+](C)(CC)CC)C2=CC=CC=C2)C3=CC=CC=C3.[I-].[I-]", "cid": 29784, "name": "Compound_29784", "mw": 806.59 }, { "smiles": "C1=CC(=CC(=C1)CC(=O)O)CC(=O)O", "cid": 29788, "name": "Compound_29788", "mw": 194.19 }, { "smiles": "C1CN=C([NH2+]1)CC2=C3C(=CC=C2)C4=CC=CC=C4S3.[Cl-]", "cid": 29789, "name": "Compound_29789", "mw": 302.83 }, { "smiles": "C1CN=C(N1)CC2=C3C(=CC=C2)C4=CC=CC=C4S3", "cid": 29790, "name": "Compound_29790", "mw": 266.37 }, { "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC[NH+]3CCOCC3.[Cl-]", "cid": 29791, "name": "Compound_29791", "mw": 411.93 }, { "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCOCC3", "cid": 29792, "name": "Compound_29792", "mw": 375.47 }, { "smiles": "CC[NH+](CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCCC3.[Cl-]", "cid": 29793, "name": "Compound_29793", "mw": 395.94 }, { "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCCC3", "cid": 29794, "name": "Compound_29794", "mw": 359.47 }, { "smiles": "C[NH+](C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCOCC3.[Cl-]", "cid": 29795, "name": "Compound_29795", "mw": 397.91 }, { "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCOCC3", "cid": 29796, "name": "Compound_29796", "mw": 361.45 }, { "smiles": "C[NH+](C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCCCC3.[Cl-]", "cid": 29797, "name": "Compound_29797", "mw": 395.94 }, { "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCCCC3", "cid": 29798, "name": "Compound_29798", "mw": 359.47 }, { "smiles": "C[NH+](C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=CC=C3.[Cl-]", "cid": 29799, "name": "Compound_29799", "mw": 374.87 }, { "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=CC=C3", "cid": 29800, "name": "Compound_29800", "mw": 338.41 }, { "smiles": "C[NH+](C)CCCN1C2=CC=CC=C2N=C1CCN3CCCC3.[Cl-]", "cid": 29801, "name": "Compound_29801", "mw": 336.91 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2N=C1CCN3CCCC3", "cid": 29802, "name": "Compound_29802", "mw": 300.45 }, { "smiles": "C[NH+](C)CCCN1C2=CC=CC=C2N=C1CC3=CC=CC=C3.[Cl-]", "cid": 29803, "name": "Compound_29803", "mw": 329.88 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2N=C1CC3=CC=CC=C3", "cid": 29804, "name": "Compound_29804", "mw": 293.41 }, { "smiles": "CC(C[NH+](C)C)N1C2=CC=CC=C2N=C1CCN3CCOCC3.[Cl-]", "cid": 29805, "name": "Compound_29805", "mw": 352.91 }, { "smiles": "CC(CN(C)C)N1C2=CC=CC=C2N=C1CCN3CCOCC3", "cid": 29806, "name": "Compound_29806", "mw": 316.45 }, { "smiles": "CC(C[NH+](C)C)N1C2=CC=CC=C2N=C1CCN3CCCCC3.[Cl-]", "cid": 29807, "name": "Compound_29807", "mw": 350.94 }, { "smiles": "CC(CN(C)C)N1C2=CC=CC=C2N=C1CCN3CCCCC3", "cid": 29808, "name": "Compound_29808", "mw": 314.48 }, { "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2N=C1CCN3CCOCC3.[Cl-]", "cid": 29809, "name": "Compound_29809", "mw": 366.94 }, { "smiles": "CCN(CC)CCN1C2=CC=CC=C2N=C1CCN3CCOCC3", "cid": 29810, "name": "Compound_29810", "mw": 330.48 }, { "smiles": "CC1=C(C=CC(=C1)OC(=O)NCO)N(C)C", "cid": 29811, "name": "Compound_29811", "mw": 224.26 }, { "smiles": "C1=COC(=C1)C=CC=NN(CCCl)CCCl", "cid": 29812, "name": "Compound_29812", "mw": 261.15 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=NN(CCCl)CCCl", "cid": 29813, "name": "Compound_29813", "mw": 280.11 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=CC=NN(CCCl)CCCl", "cid": 29815, "name": "Compound_29815", "mw": 306.15 }, { "smiles": "CC1(CN(C1)C)C2=CC(=CC=C2)OC", "cid": 29816, "name": "Compound_29816", "mw": 191.27 }, { "smiles": "CC1(CN(C1)CCC2=CC=CC=C2)C3=CC(=CC=C3)OC", "cid": 29817, "name": "Compound_29817", "mw": 281.4 }, { "smiles": "CCC1(CN(C1)C)C2=CC(=CC=C2)OC", "cid": 29818, "name": "Compound_29818", "mw": 205.3 }, { "smiles": "CCCC1(CNC1)C2=CC(=CC=C2)OC", "cid": 29819, "name": "Compound_29819", "mw": 205.3 }, { "smiles": "CCCC1(CN(C1)CCC2=CC=CC=C2)C3=CC(=CC=C3)OC", "cid": 29820, "name": "Compound_29820", "mw": 309.45 }, { "smiles": "CCCC1(CN(C1)CCC2=CC=C(C=C2)[N+](=O)[O-])C3=CC(=CC=C3)OC", "cid": 29821, "name": "Compound_29821", "mw": 354.45 }, { "smiles": "CCCC1(CN(C1)C(=O)CC)C2=CC(=CC=C2)OC", "cid": 29822, "name": "Compound_29822", "mw": 261.37 }, { "smiles": "CCCC1(CN(C1)C(=O)N)C2=CC(=CC=C2)OC", "cid": 29823, "name": "Compound_29823", "mw": 248.33 }, { "smiles": "CCCCCC1(CN(C1)C)C2=CC(=CC=C2)OC", "cid": 29824, "name": "Compound_29824", "mw": 247.38 }, { "smiles": "CC[NH2+]CC.[I-]", "cid": 29825, "name": "Compound_29825", "mw": 201.05 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)NC.Cl", "cid": 29826, "name": "Compound_29826", "mw": 243.82 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)NC", "cid": 29827, "name": "Compound_29827", "mw": 207.36 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2Cl)NC.Cl", "cid": 29828, "name": "Compound_29828", "mw": 278.27 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2Cl)NC", "cid": 29829, "name": "Compound_29829", "mw": 241.81 }, { "smiles": "C(C(=O)O)N(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 29830, "name": "Compound_29830", "mw": 283.11 }, { "smiles": "CN1CCOC1=O", "cid": 29831, "name": "Compound_29831", "mw": 101.1 }, { "smiles": "CCCCOC1=NC(=NC(=N1)OCCCC)OCCCC", "cid": 29832, "name": "Compound_29832", "mw": 297.4 }, { "smiles": "CN1CC2CCCC(C1)N2CCOC(=O)CCCCCCCC(=O)OCCN3C4CCCC3CN(C4)C.Cl.Cl.Cl.Cl", "cid": 29833, "name": "Compound_29833", "mw": 666.6 }, { "smiles": "CN1CC2CCCC(C1)N2CCOC(=O)CCCCCCCC(=O)OCCN3C4CCCC3CN(C4)C", "cid": 29834, "name": "Compound_29834", "mw": 520.76 }, { "smiles": "C1CN=C(N1)CC2=CNC3=CC=CC=C32", "cid": 29835, "name": "Compound_29835", "mw": 199.26 }, { "smiles": "COC(=O)C(CCC(C(=O)OC)Cl)Cl", "cid": 29836, "name": "Compound_29836", "mw": 243.09 }, { "smiles": "COCC1CS1", "cid": 29837, "name": "Compound_29837", "mw": 104.17 }, { "smiles": "CCCCC(=O)C=C(C)C", "cid": 29838, "name": "Compound_29838", "mw": 140.23 }, { "smiles": "CC1=CC2=C(C=C1)OC(C2)C[NH3+].[Cl-]", "cid": 29839, "name": "Compound_29839", "mw": 199.68 }, { "smiles": "CC1=CC2=C(C=C1)OC(C2)CN", "cid": 29840, "name": "Compound_29840", "mw": 163.22 }, { "smiles": "CC(C)C(C(=O)O)NN", "cid": 29841, "name": "Compound_29841", "mw": 132.16 }, { "smiles": "CCCCOC(=O)OC1=CC=C(C=C1)NC(=O)C", "cid": 29842, "name": "Compound_29842", "mw": 251.28 }, { "smiles": "C[C@@H]1[C@@]2([C@@H](C[C@H](O1)C3=C2C(=O)C4=C(C5=C([C@H]6[C@H](CC(=O)O6)OC5C)C(=C4C3=O)O)O)O)O", "cid": 29843, "name": "Compound_29843", "mw": 444.39 }, { "smiles": "CC(=O)OC1C=COC=C2C1N3C(=O)C45CC6=COC=CC(C6N4C(=O)C3(C2)SS5)O", "cid": 29844, "name": "Compound_29844", "mw": 462.51 }, { "smiles": "CC1=NC2(C(O1)CC3C2(CC([C@]4(C3CCC5=CC(=O)C=CC54C)F)O)C)C(=O)COC(=O)C", "cid": 29845, "name": "Compound_29845", "mw": 459.51 }, { "smiles": "CCC(C)(CC)C(=O)O", "cid": 29846, "name": "Compound_29846", "mw": 130.19 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Br)NC(=O)CCl", "cid": 29847, "name": "Compound_29847", "mw": 317.4 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)NC(=O)CI", "cid": 29848, "name": "Compound_29848", "mw": 364.4 }, { "smiles": "CC(=O)C1(CCC2C1(CCC3C2C=C(C4=C(C(=O)CCC34C)Cl)Cl)C)OC(=O)C", "cid": 29849, "name": "Compound_29849", "mw": 439.38 }, { "smiles": "COC1=C(C=C(C=C1)CN=C(N)N)OC", "cid": 29851, "name": "Compound_29851", "mw": 209.25 }, { "smiles": "CC(C)NC(=O)NC1=CC=CC=C1", "cid": 29852, "name": "Compound_29852", "mw": 178.24 }, { "smiles": "C=C(C(C(C(=C)O)O)O)O", "cid": 29853, "name": "Compound_29853", "mw": 146.14 }, { "smiles": "CC1(CO1)COC(=O)C=C", "cid": 29854, "name": "Compound_29854", "mw": 142.15 }, { "smiles": "CC(C)C1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C(C)C)N", "cid": 29855, "name": "Compound_29855", "mw": 282.43 }, { "smiles": "CC1C2=CC(=C(C=C2CCN1CC3=CC=CC=C3)OC)OC", "cid": 29856, "name": "Compound_29856", "mw": 297.4 }, { "smiles": "CCN(CCBr)CC1=CC=C(C=C1)Cl", "cid": 29857, "name": "Compound_29857", "mw": 276.61 }, { "smiles": "C1=CC2=C(C=C1Cl)OC(=O)N2", "cid": 29858, "name": "Compound_29858", "mw": 169.57 }, { "smiles": "C1=CC2=C(C=C1Br)OC(=O)N2", "cid": 29859, "name": "Compound_29859", "mw": 214.02 }, { "smiles": "CC[NH+](CCBr)CC1=CC=C(C=C1)Cl.[Br-]", "cid": 29860, "name": "Compound_29860", "mw": 357.52 }, { "smiles": "CCSC(=NOC(=O)NC)C", "cid": 29861, "name": "Compound_29861", "mw": 176.24 }, { "smiles": "CCCN(C(=O)OCC)N=O", "cid": 29862, "name": "Compound_29862", "mw": 160.17 }, { "smiles": "CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl", "cid": 29863, "name": "Compound_29863", "mw": 228.68 }, { "smiles": "CCCCCCCCSC#N", "cid": 29864, "name": "Compound_29864", "mw": 171.31 }, { "smiles": "CCCC(C)CC(C)CCC(=O)O", "cid": 29865, "name": "Compound_29865", "mw": 186.29 }, { "smiles": "C1=CC=C(C=C1)[C@@H](C(=O)[O-])O.C1=CC=C(C=C1)C(C(=O)[O-])O.[Ca+2]", "cid": 29866, "name": "Compound_29866", "mw": 342.36 }, { "smiles": "C[NH+](C)CCCC(CCC[NH+](C)C)C1=CC=CC=C1CCC2=CC=CC=C2.[Cl-].[Cl-]", "cid": 29869, "name": "Compound_29869", "mw": 439.52 }, { "smiles": "CN(C)CCCC(CCCN(C)C)C1=CC=CC=C1CCC2=CC=CC=C2", "cid": 29870, "name": "Compound_29870", "mw": 366.59 }, { "smiles": "CCC(C=C)C1=CC=CC=C1", "cid": 29871, "name": "Compound_29871", "mw": 146.23 }, { "smiles": "C1=CC2=C(C(=C1)Cl)N=C(S2)N", "cid": 29872, "name": "Compound_29872", "mw": 184.65 }, { "smiles": "CC(C)CNC(=O)OC1=CC=CC(=C1)NC(=O)OC", "cid": 29873, "name": "Compound_29873", "mw": 266.3 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)NC(=O)OCC#C", "cid": 29874, "name": "Compound_29874", "mw": 248.24 }, { "smiles": "CN(C)C(=O)OC1=CC=CC(=C1)N(C)C(=O)OC", "cid": 29875, "name": "Compound_29875", "mw": 252.27 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)NC(=O)OCCOC", "cid": 29876, "name": "Compound_29876", "mw": 268.27 }, { "smiles": "CN(C)C(=O)OC1=CC=CC(=C1)N", "cid": 29877, "name": "Compound_29877", "mw": 180.21 }, { "smiles": "CSC(=O)NC1=CC(=CC=C1)O", "cid": 29878, "name": "Compound_29878", "mw": 183.23 }, { "smiles": "C1=CC=C(C=C1)OCC2=CC=C(C=C2)Cl", "cid": 29879, "name": "Compound_29879", "mw": 218.68 }, { "smiles": "CC1(C(=O)N(C(=O)N1)CN2CCOCC2)C(C(C3=CC=CC=C3)Br)Br", "cid": 29880, "name": "Compound_29880", "mw": 475.18 }, { "smiles": "C[NH+](C)C(CSC)CSC.C(=O)(C(=O)[O-])O", "cid": 29881, "name": "Compound_29881", "mw": 269.39 }, { "smiles": "CN(C)C(CSC)CSC", "cid": 29882, "name": "Compound_29882", "mw": 179.35 }, { "smiles": "CC[NH+](CC)CCNC(=O)C1=CC=CC2=C1SC3=CC=CC=C23.[Cl-]", "cid": 29883, "name": "Compound_29883", "mw": 362.93 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC=CC2=C1SC3=CC=CC=C23", "cid": 29884, "name": "Compound_29884", "mw": 326.47 }, { "smiles": "C1=CC=C2C(=C1)C3=C(S2)C(=CC=C3)C(=O)O", "cid": 29886, "name": "Compound_29886", "mw": 228.27 }, { "smiles": "C1CCC(CC1)OC(=O)NC2=CC(=CC=C2)O", "cid": 29887, "name": "Compound_29887", "mw": 235.28 }, { "smiles": "C1=CC=C(C=C1)COC(=O)NC2=CC(=CC=C2)O", "cid": 29888, "name": "Compound_29888", "mw": 243.26 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C1=C2C3=CC=CC=C3C4=CC=CC=C4C2=C(S1)C(=O)OCC[N+](C)(CC)CC.[I-].[I-]", "cid": 29889, "name": "Compound_29889", "mw": 804.57 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C1=C(OC(=C1C(=O)OCC[N+](C)(CC)CC)C2=CC=CC=C2)C3=CC=CC=C3.[I-].[I-]", "cid": 29891, "name": "Compound_29891", "mw": 790.52 }, { "smiles": "C1=CC(=CC=C1C(=NN=C(N)N)C2=CC=C(C=C2)F)C(F)(F)F", "cid": 29893, "name": "Compound_29893", "mw": 324.28 }, { "smiles": "CN(C)CN1C2=C(C=CC(=C2)Cl)OC1=O", "cid": 29895, "name": "Compound_29895", "mw": 226.66 }, { "smiles": "CCC(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)O.C1CC(CCC1C2=CC=CC=C2)N", "cid": 29896, "name": "Compound_29896", "mw": 415.58 }, { "smiles": "C1CC(CCC1C2=CC=CC=C2)N", "cid": 29897, "name": "Compound_29897", "mw": 175.28 }, { "smiles": "C1CC2=C(C=CS2)C(=NO)C1", "cid": 29898, "name": "Compound_29898", "mw": 167.23 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2Cl)CCl", "cid": 29899, "name": "Compound_29899", "mw": 261.15 }, { "smiles": "CN1CCC(C1)N(C2=CC=CC=C2)C(=O)NC3=CC=CC=C3", "cid": 29900, "name": "Compound_29900", "mw": 295.39 }, { "smiles": "CN1CCC(C1)N(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)OC", "cid": 29901, "name": "Compound_29901", "mw": 325.41 }, { "smiles": "C=CC[NH+]1CCC(C1)N(C2=CC=CC=C2)C(=O)NC3=CC=CC=C3.C(=O)(C(=O)[O-])O", "cid": 29902, "name": "Compound_29902", "mw": 411.46 }, { "smiles": "C=CCN1CCC(C1)N(C2=CC=CC=C2)C(=O)NC3=CC=CC=C3", "cid": 29903, "name": "Compound_29903", "mw": 321.42 }, { "smiles": "C1C(OC2=CC=CC=C21)C[NH3+].[Cl-]", "cid": 29904, "name": "Compound_29904", "mw": 185.65 }, { "smiles": "C1C(OC2=CC=CC=C21)CN", "cid": 29905, "name": "Compound_29905", "mw": 149.19 }, { "smiles": "CCCOC(=O)C1=CC=C(O1)[N+](=O)[O-]", "cid": 29906, "name": "Compound_29906", "mw": 199.16 }, { "smiles": "CC1C2CNCC1C3=CC=CC(=O)[NH+]3C2.[I-]", "cid": 29907, "name": "Compound_29907", "mw": 332.18 }, { "smiles": "C1=CC=C(C=C1)C(CCO)C2=CC=CC=C2", "cid": 29908, "name": "Compound_29908", "mw": 212.29 }, { "smiles": "CC1(C=CC(=O)O1)C", "cid": 29909, "name": "Compound_29909", "mw": 112.13 }, { "smiles": "C1=CC=C2C(=C1)C(=C(C(=C2Cl)Cl)Cl)Cl", "cid": 29910, "name": "Compound_29910", "mw": 265.95 }, { "smiles": "C[N+](C)(CCNP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2)CC[N+](C)(C)CCNP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4.[Br-].[Br-]", "cid": 29911, "name": "Compound_29911", "mw": 828.52 }, { "smiles": "CC(C)OP(=O)(NCC[N+](C)(C)CCCCCC[N+](C)(C)CCNP(=O)(OC(C)C)OC(C)C)OC(C)C.[Br-].[Br-]", "cid": 29913, "name": "Compound_29913", "mw": 748.56 }, { "smiles": "CC(C)OP(=O)(NCC[N+](C)(C)CCCCCCCC[N+](C)(C)CCNP(=O)(OC(C)C)OC(C)C)OC(C)C.[Br-].[Br-]", "cid": 29915, "name": "Compound_29915", "mw": 776.61 }, { "smiles": "CCC1(CNC1=O)C2=CC=CC=C2", "cid": 29917, "name": "Compound_29917", "mw": 175.23 }, { "smiles": "CC1=CC(=C(C(=C1)Br)O)[N+](=O)[O-]", "cid": 29918, "name": "Compound_29918", "mw": 232.03 }, { "smiles": "CC(C)NCC(COC1=C(C=C(C=C1)C(=O)C)OC)O", "cid": 29919, "name": "Compound_29919", "mw": 281.35 }, { "smiles": "CN=C1[NH+](C(=S)SS1)C.[Br-]", "cid": 29920, "name": "Compound_29920", "mw": 259.22 }, { "smiles": "CN=C1N(C(=S)SS1)C", "cid": 29921, "name": "Compound_29921", "mw": 178.31 }, { "smiles": "CC1[C@@H]2C(C[C@@H](O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)CO)OC(O2)(C)C", "cid": 29922, "name": "Compound_29922", "mw": 576.73 }, { "smiles": "CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(CCC34C)O)Cl)C)O", "cid": 29923, "name": "Compound_29923", "mw": 364.91 }, { "smiles": "CC(=CC=C)CC(C)(C=C)O", "cid": 29924, "name": "Compound_29924", "mw": 152.24 }, { "smiles": "CCCCC=CCCCCCCO", "cid": 29925, "name": "Compound_29925", "mw": 184.32 }, { "smiles": "CCCCC1(CN(C1)C)C2=CC(=CC=C2)OC", "cid": 29926, "name": "Compound_29926", "mw": 233.36 }, { "smiles": "C1=CN=CC=C1C(=O)OCC2=C[NH2+]C=[NH+]2.[Cl-].[Cl-]", "cid": 29927, "name": "Compound_29927", "mw": 276.12 }, { "smiles": "C1=CN=CC=C1C(=O)OCC2=CN=CN2", "cid": 29928, "name": "Compound_29928", "mw": 203.2 }, { "smiles": "C[NH+](C)CCC[NH2+]C1=C2C(=[N+](C3=CC=CC=C31)[O-])C=CC=C2[N+](=O)[O-].[Cl-].[Cl-]", "cid": 29929, "name": "Compound_29929", "mw": 413.31 }, { "smiles": "CN(C)CCCN=C1C2=CC=CC=C2N(C3=C1C(=CC=C3)[N+](=O)[O-])O", "cid": 29930, "name": "Compound_29930", "mw": 340.38 }, { "smiles": "C[N+]1=C(SC2=CC=CC=C21)SC.[I-]", "cid": 29931, "name": "Compound_29931", "mw": 323.22 }, { "smiles": "CC=C(C)C#N", "cid": 29935, "name": "Compound_29935", "mw": 81.12 }, { "smiles": "CCCNC(=O)OCCCl", "cid": 29937, "name": "Compound_29937", "mw": 165.62 }, { "smiles": "CNCC1CC2=CC=CC=C2O1", "cid": 29939, "name": "Compound_29939", "mw": 163.22 }, { "smiles": "CCNCC1CC2=CC=CC=C2O1", "cid": 29941, "name": "Compound_29941", "mw": 177.25 }, { "smiles": "CCCCCCC[N+](C)(C)C1CC(CCC1(C)O)C(C)C.[Br-]", "cid": 29942, "name": "Compound_29942", "mw": 378.44 }, { "smiles": "CC[NH+](CC)CCCCCC[NH2+]C1=CC(=C(C=C1)C)C2=CC=CC=C2.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 29947, "name": "Compound_29947", "mw": 518.61 }, { "smiles": "CCN(CC)CCCCCCNC1=CC(=C(C=C1)C)C2=CC=CC=C2", "cid": 29948, "name": "Compound_29948", "mw": 338.54 }, { "smiles": "C1=C(C(=CC(=C1Cl)N)Cl)N", "cid": 29949, "name": "Compound_29949", "mw": 177.03 }, { "smiles": "CCCCC(=O)OC1=CC=CC=C1", "cid": 29950, "name": "Compound_29950", "mw": 178.23 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)[N+](=O)[O-]", "cid": 29951, "name": "Compound_29951", "mw": 294.65 }, { "smiles": "CC[NH+](CC)CCOC(=O)C(C1=CC=C(C=C1)[Si](C)(C)C)C(C)(C)O.[Cl-]", "cid": 29952, "name": "Compound_29952", "mw": 402.05 }, { "smiles": "CCN(CC)CCOC(=O)C(C1=CC=C(C=C1)[Si](C)(C)C)C(C)(C)O", "cid": 29953, "name": "Compound_29953", "mw": 365.59 }, { "smiles": "CC(C)(C(C1=CC=C(C=C1)[Si](C)(C)C)C(=O)OCC[NH+](C)C)O.[Cl-]", "cid": 29954, "name": "Compound_29954", "mw": 374.0 }, { "smiles": "CC(C)(C(C1=CC=C(C=C1)[Si](C)(C)C)C(=O)OCCN(C)C)O", "cid": 29955, "name": "Compound_29955", "mw": 337.54 }, { "smiles": "CCN(CC)C(=O)SCC(=O)NC1C2N(C1=O)C(=C(CS2)COC(=O)C)C(=O)O", "cid": 29957, "name": "Compound_29957", "mw": 445.52 }, { "smiles": "C1N(CN(CN1C(=O)CCCl)C(=O)CCCl)C(=O)CCCl", "cid": 29958, "name": "Compound_29958", "mw": 358.65 }, { "smiles": "COP(=O)(CCC(=O)NCO)OC", "cid": 29959, "name": "Compound_29959", "mw": 211.15 }, { "smiles": "CNC(=O)OC1=CC=C(C=C1)N", "cid": 29960, "name": "Compound_29960", "mw": 166.18 }, { "smiles": "C1CC1[NH2+]CC(C2=CC(=CC=C2)[NH3+])O.[Cl-].[Cl-]", "cid": 29961, "name": "Compound_29961", "mw": 265.18 }, { "smiles": "C1CC1NCC(C2=CC(=CC=C2)N)O", "cid": 29962, "name": "Compound_29962", "mw": 192.26 }, { "smiles": "C1=CC(=C(C=C1O)S(=O)(=O)[O-])O.C1=CC(=C(C=C1O)S(=O)(=O)[O-])O.[Ca+2]", "cid": 29963, "name": "Compound_29963", "mw": 418.41 }, { "smiles": "CC(=O)OCC1=NC2=CC=CC=C2N=C1COC(=O)C", "cid": 29964, "name": "Compound_29964", "mw": 274.28 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCCCC2[NH+]3CCCC3.[Cl-]", "cid": 29965, "name": "Compound_29965", "mw": 352.91 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCCCC2N3CCCC3", "cid": 29966, "name": "Compound_29966", "mw": 316.45 }, { "smiles": "CC1=CC=CC=C1NC(=O)OC2CCCCC2[NH+]3CCCC3.[Cl-]", "cid": 29967, "name": "Compound_29967", "mw": 338.88 }, { "smiles": "CC1=CC=CC=C1NC(=O)OC2CCCCC2N3CCCC3", "cid": 29968, "name": "Compound_29968", "mw": 302.42 }, { "smiles": "CC1(SCCS1)CC2=CC=CC=C2", "cid": 29969, "name": "Compound_29969", "mw": 210.37 }, { "smiles": "COC1=CC=C(C=C1)NC(=O)CC(=O)CCl", "cid": 29970, "name": "Compound_29970", "mw": 241.67 }, { "smiles": "CCNNC(=O)C", "cid": 29971, "name": "Compound_29971", "mw": 102.14 }, { "smiles": "C1=CC=C(C=C1)NN=C(C2=CC=C(C=C2)[N+](=O)[O-])Cl", "cid": 29972, "name": "Compound_29972", "mw": 275.69 }, { "smiles": "C1CN(CCN1N)N", "cid": 29974, "name": "Compound_29974", "mw": 116.17 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCC[NH+]2CCC[NH+](CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Cl-].[Cl-]", "cid": 29976, "name": "Compound_29976", "mw": 677.62 }, { "smiles": "CC1=C(C2=C(N1C(=O)C=CC3=CC=CC=C3)C=CC(=C2)OC)CC(=O)O", "cid": 29978, "name": "Compound_29978", "mw": 349.39 }, { "smiles": "COC1=CC=C(C=C1)NC(=O)C(=C)Cl", "cid": 29979, "name": "Compound_29979", "mw": 211.65 }, { "smiles": "CCOCC(C)OCC(C)OCC(C)O", "cid": 29980, "name": "Compound_29980", "mw": 220.31 }, { "smiles": "C1CCC(C(C1)[NH+]2CCCC2)OC(=O)NC3=CC=CC=C3Cl.[Cl-]", "cid": 29983, "name": "Compound_29983", "mw": 359.3 }, { "smiles": "C1CCC(C(C1)N2CCCC2)OC(=O)NC3=CC=CC=C3Cl", "cid": 29984, "name": "Compound_29984", "mw": 322.84 }, { "smiles": "CC[NH+](CC)C1CCCCC1OC(=O)NC2=C(C=CC=C2Cl)Cl.[Cl-]", "cid": 29985, "name": "Compound_29985", "mw": 395.76 }, { "smiles": "CCN(CC)C1CCCCC1OC(=O)NC2=C(C=CC=C2Cl)Cl", "cid": 29986, "name": "Compound_29986", "mw": 359.3 }, { "smiles": "C1CC[NH+](CC1)C2CCCCC2OC(=O)NC3=C(C=CC=C3Cl)Cl.[Cl-]", "cid": 29987, "name": "Compound_29987", "mw": 407.77 }, { "smiles": "C1CCN(CC1)C2CCCCC2OC(=O)NC3=C(C=CC=C3Cl)Cl", "cid": 29988, "name": "Compound_29988", "mw": 371.31 }, { "smiles": "CC1=CC=CC=C1NC(=O)OC2CCCCC2[NH+]3CCCCC3.[Cl-]", "cid": 29989, "name": "Compound_29989", "mw": 352.91 }, { "smiles": "CC1=CC=CC=C1NC(=O)OC2CCCCC2N3CCCCC3", "cid": 29990, "name": "Compound_29990", "mw": 316.45 }, { "smiles": "CC[NH+](CC)C1CCCCC1OC(=O)NC2=C(C=CC=C2C)C.[Cl-]", "cid": 29991, "name": "Compound_29991", "mw": 354.92 }, { "smiles": "CCN(CC)C1CCCCC1OC(=O)NC2=C(C=CC=C2C)C", "cid": 29992, "name": "Compound_29992", "mw": 318.46 }, { "smiles": "CC[NH+](CC)C1CCCCC1OC(=O)NC2=C(C=C(C=C2C)C)C.[Cl-]", "cid": 29993, "name": "Compound_29993", "mw": 368.95 }, { "smiles": "CCN(CC)C1CCCCC1OC(=O)NC2=C(C=C(C=C2C)C)C", "cid": 29994, "name": "Compound_29994", "mw": 332.49 }, { "smiles": "CCC1=C(C(=O)NC1=O)C", "cid": 29995, "name": "Compound_29995", "mw": 139.15 }, { "smiles": "CCCCCCNCCC", "cid": 29996, "name": "Compound_29996", "mw": 143.27 }, { "smiles": "CCCCCOP(=O)(OCC)OCC", "cid": 29998, "name": "Compound_29998", "mw": 224.24 }, { "smiles": "C1CCCN(CC1)CC(=O)C2=CC(=C(C=C2)O)O", "cid": 29999, "name": "Compound_29999", "mw": 249.31 }, { "smiles": "CCN1C(=O)C(=C(C1=O)Cl)Cl", "cid": 30000, "name": "Compound_30000", "mw": 194.02 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)C)C", "cid": 30001, "name": "Compound_30001", "mw": 175.23 }, { "smiles": "CCOC(=O)C(=CC1=CC=C(O1)[N+](=O)[O-])C(=O)C", "cid": 30002, "name": "Compound_30002", "mw": 253.21 }, { "smiles": "C1=CC=C2C(=C1)NC(=N2)C=CC3=NC4=CC=CC=C4N3CCO", "cid": 30003, "name": "Compound_30003", "mw": 304.35 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC4=CC=C(C=C4)[N+](=O)[O-]", "cid": 30004, "name": "Compound_30004", "mw": 380.45 }, { "smiles": "[H+].[H+].CC1(C(CCC1(C)C(=O)[O-])C(=O)NCC(C[Hg+])OC)C.C(C(=O)[O-])[S-]", "cid": 30005, "name": "Compound_30005", "mw": 562.05 }, { "smiles": "CC[NH+](CC)CCOC(=O)NC1=C(C(=CC=C1)Cl)C.[Cl-]", "cid": 30007, "name": "Compound_30007", "mw": 321.25 }, { "smiles": "CCN(CC)CCOC(=O)NC1=C(C(=CC=C1)Cl)C", "cid": 30008, "name": "Compound_30008", "mw": 284.79 }, { "smiles": "CC1=C(C=CC=C1Cl)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 30009, "name": "Compound_30009", "mw": 333.26 }, { "smiles": "CC1=C(C=CC=C1Cl)NC(=O)OCCN2CCCCC2", "cid": 30010, "name": "Compound_30010", "mw": 296.8 }, { "smiles": "CC[NH+](CC)CCOC(=O)NC1=C(C=CC(=C1)Cl)C.[Cl-]", "cid": 30011, "name": "Compound_30011", "mw": 321.25 }, { "smiles": "CCN(CC)CCOC(=O)NC1=C(C=CC(=C1)Cl)C", "cid": 30012, "name": "Compound_30012", "mw": 284.79 }, { "smiles": "CC1=C(C=C(C=C1)Cl)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 30013, "name": "Compound_30013", "mw": 333.26 }, { "smiles": "CC1=C(C=C(C=C1)Cl)NC(=O)OCCN2CCCCC2", "cid": 30014, "name": "Compound_30014", "mw": 296.8 }, { "smiles": "CC[NH+](CC)CCOC(=O)NC1=CC(=C(C=C1)C)Cl.[Cl-]", "cid": 30015, "name": "Compound_30015", "mw": 321.25 }, { "smiles": "CCN(CC)CCOC(=O)NC1=CC(=C(C=C1)C)Cl", "cid": 30016, "name": "Compound_30016", "mw": 284.79 }, { "smiles": "CC1=C(C=C(C=C1)NC(=O)OCC[NH+]2CCCCC2)Cl.[Cl-]", "cid": 30017, "name": "Compound_30017", "mw": 333.26 }, { "smiles": "CC1=C(C=C(C=C1)NC(=O)OCCN2CCCCC2)Cl", "cid": 30018, "name": "Compound_30018", "mw": 296.8 }, { "smiles": "CCC[C@H](C)C1(C(=O)NC(=O)NC1=O)CC=C", "cid": 30019, "name": "Compound_30019", "mw": 238.29 }, { "smiles": "CCCC(CC)C(=O)O", "cid": 30020, "name": "Compound_30020", "mw": 130.19 }, { "smiles": "CC1CC2=CC3=C(C=C2C(=[NH+]1)C4=CC5=C(C=C4)OCO5)OCO3.[Cl-]", "cid": 30021, "name": "Compound_30021", "mw": 345.78 }, { "smiles": "CC1CC2=CC3=C(C=C2C(=N1)C4=CC5=C(C=C4)OCO5)OCO3", "cid": 30022, "name": "Compound_30022", "mw": 309.32 }, { "smiles": "COC1=C(C=C2C([NH2+]CCC2=C1)CC3=CC=CC=C3)OC.[Cl-]", "cid": 30023, "name": "Compound_30023", "mw": 319.83 }, { "smiles": "COC1=C(C=C2C(NCCC2=C1)CC3=CC=CC=C3)OC", "cid": 30024, "name": "Compound_30024", "mw": 283.37 }, { "smiles": "CCOC1=CC=CC=C1C(=O)NN=C(C)C(=O)O", "cid": 30025, "name": "Compound_30025", "mw": 250.25 }, { "smiles": "CC[NH+](CC)CCOC(=O)NC1=C(C=CC(=C1)Cl)Cl.[Cl-]", "cid": 30026, "name": "Compound_30026", "mw": 341.67 }, { "smiles": "CCN(CC)CCOC(=O)NC1=C(C=CC(=C1)Cl)Cl", "cid": 30027, "name": "Compound_30027", "mw": 305.21 }, { "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=C(C=CC(=C2)Cl)Cl.[Cl-]", "cid": 30028, "name": "Compound_30028", "mw": 353.68 }, { "smiles": "C1CCN(CC1)CCOC(=O)NC2=C(C=CC(=C2)Cl)Cl", "cid": 30029, "name": "Compound_30029", "mw": 317.22 }, { "smiles": "CC[NH+](CC)CCOC(=O)NC1=CC(=CC(=C1)Cl)Cl.[Cl-]", "cid": 30030, "name": "Compound_30030", "mw": 341.67 }, { "smiles": "CCN(CC)CCOC(=O)NC1=CC(=CC(=C1)Cl)Cl", "cid": 30031, "name": "Compound_30031", "mw": 305.21 }, { "smiles": "CC[NH+](CC)CCOC(=O)NC1=C(C=CC=C1Cl)Cl.[Cl-]", "cid": 30032, "name": "Compound_30032", "mw": 341.67 }, { "smiles": "CCN(CC)CCOC(=O)NC1=C(C=CC=C1Cl)Cl", "cid": 30033, "name": "Compound_30033", "mw": 305.21 }, { "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=C(C=CC=C2Cl)Cl.[Cl-]", "cid": 30034, "name": "Compound_30034", "mw": 353.68 }, { "smiles": "C1CCN(CC1)CCOC(=O)NC2=C(C=CC=C2Cl)Cl", "cid": 30035, "name": "Compound_30035", "mw": 317.22 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 30036, "name": "Compound_30036", "mw": 293.19 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OCCN(C)C", "cid": 30037, "name": "Compound_30037", "mw": 256.73 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 30038, "name": "Compound_30038", "mw": 333.26 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OCCN2CCCCC2", "cid": 30039, "name": "Compound_30039", "mw": 296.8 }, { "smiles": "CC[NH+](CC)CCOC(=O)NC1=C(C=C(C=C1Cl)Cl)Cl.[Cl-]", "cid": 30040, "name": "Compound_30040", "mw": 376.11 }, { "smiles": "CCN(CC)CCOC(=O)NC1=C(C=C(C=C1Cl)Cl)Cl", "cid": 30041, "name": "Compound_30041", "mw": 339.65 }, { "smiles": "CC[NH+](CC)CCOC(=O)NC1=CC=CC=C1Cl.[Cl-]", "cid": 30042, "name": "Compound_30042", "mw": 307.22 }, { "smiles": "CCN(CC)CCOC(=O)NC1=CC=CC=C1Cl", "cid": 30043, "name": "Compound_30043", "mw": 270.76 }, { "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=CC=CC=C2Cl.[Cl-]", "cid": 30044, "name": "Compound_30044", "mw": 319.23 }, { "smiles": "C1CCN(CC1)CCOC(=O)NC2=CC=CC=C2Cl", "cid": 30045, "name": "Compound_30045", "mw": 282.77 }, { "smiles": "CC[NH+](CC)CCOC(=O)NC1=CC=C(C=C1)Cl.[Cl-]", "cid": 30046, "name": "Compound_30046", "mw": 307.22 }, { "smiles": "CCN(CC)CCOC(=O)NC1=CC=C(C=C1)Cl", "cid": 30047, "name": "Compound_30047", "mw": 270.76 }, { "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=CC=C(C=C2)Cl.[Cl-]", "cid": 30048, "name": "Compound_30048", "mw": 319.23 }, { "smiles": "C1CCN(CC1)CCOC(=O)NC2=CC=C(C=C2)Cl", "cid": 30049, "name": "Compound_30049", "mw": 282.77 }, { "smiles": "CC[NH+](CC)CCOC(=O)NC1=C(C=CC=C1Br)Br.[Cl-]", "cid": 30050, "name": "Compound_30050", "mw": 430.57 }, { "smiles": "CCN(CC)CCOC(=O)NC1=C(C=CC=C1Br)Br", "cid": 30051, "name": "Compound_30051", "mw": 394.11 }, { "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=C(C=CC=C2Br)Br.[Cl-]", "cid": 30052, "name": "Compound_30052", "mw": 442.58 }, { "smiles": "C1CCN(CC1)CCOC(=O)NC2=C(C=CC=C2Br)Br", "cid": 30053, "name": "Compound_30053", "mw": 406.12 }, { "smiles": "CN1CCN(CC1)C(=S)SSC(=S)N2CCN(CC2)C", "cid": 30054, "name": "Compound_30054", "mw": 350.6 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4C(=O)NC5=C(C=C(C=C5)Cl)C(=N4)C6=CC=CC=C6", "cid": 30055, "name": "Compound_30055", "mw": 626.5 }, { "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O[C@H]6C(C([C@@H](C(O6)CO[C@H]7C(C([C@@H](C(O7)CO)O)O)O)O)O)O", "cid": 30056, "name": "Compound_30056", "mw": 698.8 }, { "smiles": "COC1=C(C=C2C=[NH+]CCC2=C1)OC.[Cl-]", "cid": 30057, "name": "Compound_30057", "mw": 227.69 }, { "smiles": "COC1=C(C=C2C=NCCC2=C1)OC", "cid": 30058, "name": "Compound_30058", "mw": 191.23 }, { "smiles": "COC1=C(C=C(C=C1)CC2=NC=C3C=C4C(=CC3=C2)OCO4)OC", "cid": 30059, "name": "Compound_30059", "mw": 323.35 }, { "smiles": "COC1=C(C=C(C=C1)CC2CC3=CC(=C(C=C3C=N2)OC)OC)OC", "cid": 30060, "name": "Compound_30060", "mw": 341.41 }, { "smiles": "CCCCCC1=[NH+]C=CC2=CC(=C(C=C21)OC)OC.[Cl-]", "cid": 30061, "name": "Compound_30061", "mw": 295.81 }, { "smiles": "CCCCCC1=NC=CC2=CC(=C(C=C21)OC)OC", "cid": 30062, "name": "Compound_30062", "mw": 259.35 }, { "smiles": "CCCCCC1=[NH+]CCC2=CC(=C(C=C21)OC)OC.[Cl-]", "cid": 30063, "name": "Compound_30063", "mw": 297.83 }, { "smiles": "CCCCCC1=NCCC2=CC(=C(C=C21)OC)OC", "cid": 30064, "name": "Compound_30064", "mw": 261.37 }, { "smiles": "CCC(C)CC1=NCCC2=CC(=C(C=C21)OC)OC", "cid": 30065, "name": "Compound_30065", "mw": 261.37 }, { "smiles": "CC1=CC2=CC3=C(C=C2C(=[NH+]1)C(C)(C)C)OCO3.[Cl-]", "cid": 30066, "name": "Compound_30066", "mw": 279.77 }, { "smiles": "CC1=CC2=CC3=C(C=C2C(=N1)C(C)(C)C)OCO3", "cid": 30067, "name": "Compound_30067", "mw": 243.31 }, { "smiles": "CC1CC2=CC3=C(C=C2C[NH+]1CCCCCCCC[NH+]4CC5=CC6=C(C=C5CC4C)OCO6)OCO3.[Cl-].[Cl-]", "cid": 30068, "name": "Compound_30068", "mw": 565.58 }, { "smiles": "CC1CC2=CC3=C(C=C2CN1CCCCCCCCN4CC5=CC6=C(C=C5CC4C)OCO6)OCO3", "cid": 30069, "name": "Compound_30069", "mw": 492.66 }, { "smiles": "CC1CC2=CC3=C(C=C2C[NH+]1CCCCCCCCCC[NH+]4CC5=CC6=C(C=C5CC4C)OCO6)OCO3.[Cl-].[Cl-]", "cid": 30070, "name": "Compound_30070", "mw": 593.64 }, { "smiles": "CC1CC2=CC3=C(C=C2CN1CCCCCCCCCCN4CC5=CC6=C(C=C5CC4C)OCO6)OCO3", "cid": 30071, "name": "Compound_30071", "mw": 520.71 }, { "smiles": "C[N+]1(CCC2=CC3=C(C=C2C1C4=CC5=C(C=C4)OCO5)OCO3)CCCCCCCCCC[N+]6(CCC7=CC8=C(C=C7C6C9=CC1=C(C=C9)OCO1)OCO8)C.[I-].[I-]", "cid": 30072, "name": "Compound_30072", "mw": 1016.75 }, { "smiles": "CCCCC(C)(C)C1C2=CC3=C(C=C2CC([NH2+]1)C)OCO3.[Cl-]", "cid": 30074, "name": "Compound_30074", "mw": 325.88 }, { "smiles": "CCCCC(C)(C)C1C2=CC3=C(C=C2CC(N1)C)OCO3", "cid": 30075, "name": "Compound_30075", "mw": 289.42 }, { "smiles": "CCCCN(C)N", "cid": 30076, "name": "Compound_30076", "mw": 102.18 }, { "smiles": "CN(C)N=NC1=CC=CC(=C1)C(=O)O", "cid": 30077, "name": "Compound_30077", "mw": 193.21 }, { "smiles": "C[Si](C)(C)O[Si](C)(C1=CC=CC=C1)O[Si](C)(C)O[Si](C)(C2=CC=CC=C2)O[Si](C)(C)C", "cid": 30080, "name": "Compound_30080", "mw": 508.99 }, { "smiles": "CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.C(CNCCNCCN)N", "cid": 30081, "name": "Compound_30081", "mw": 506.55 }, { "smiles": "CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)[O-])N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-])O.[Na+].[Na+]", "cid": 30082, "name": "Compound_30082", "mw": 617.55 }, { "smiles": "CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)O", "cid": 30083, "name": "Compound_30083", "mw": 573.58 }, { "smiles": "C1=CC(=CC=C1[NH3+])Cl.[Cl-]", "cid": 30084, "name": "Compound_30084", "mw": 164.03 }, { "smiles": "COC1=CC=C(C=C1)[NH3+].[Cl-]", "cid": 30085, "name": "Compound_30085", "mw": 159.62 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4C=C32)[N+](=O)[O-]", "cid": 30086, "name": "Compound_30086", "mw": 273.29 }, { "smiles": "C1CCC(CC1)C2C(=O)NC(=O)N(C2=O)C3=CC=CC=C3", "cid": 30087, "name": "Compound_30087", "mw": 286.33 }, { "smiles": "C1CCC(CC1)C2CCC(CC2)C3=CC=CC=C3", "cid": 30088, "name": "Compound_30088", "mw": 242.41 }, { "smiles": "C1COCCN1CCNC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 30089, "name": "Compound_30089", "mw": 307.4 }, { "smiles": "CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Ca+2]", "cid": 30090, "name": "Compound_30090", "mw": 280.52 }, { "smiles": "CC1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)C", "cid": 30091, "name": "Compound_30091", "mw": 202.21 }, { "smiles": "C1CN1C(=O)C2=CC(=CC=C2)Cl", "cid": 30093, "name": "Compound_30093", "mw": 181.62 }, { "smiles": "CN1CC[C@]23[C@@H]4[C@@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O", "cid": 30094, "name": "Compound_30094", "mw": 461.47 }, { "smiles": "CC(C)C1=CC=C(C=C1)COCC(=[N+](C)C)N.[Cl-]", "cid": 30095, "name": "Compound_30095", "mw": 270.8 }, { "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)O", "cid": 30097, "name": "Compound_30097", "mw": 562.66 }, { "smiles": "C[N+]1(C2CCCC1CN(C2)CCOC3=CC(=CC=C3)OCCN4CC5CCCC(C4)[N+]5(C)C)C.[I-].[I-]", "cid": 30098, "name": "Compound_30098", "mw": 726.53 }, { "smiles": "CC1CC(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)O", "cid": 30100, "name": "Compound_30100", "mw": 532.63 }, { "smiles": "CC1C(C(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)O)O", "cid": 30101, "name": "Compound_30101", "mw": 548.63 }, { "smiles": "CCOC1=CC2=C(C3=C(C=C(C=C3)[N+](=O)[O-])N=C2C=C1)N", "cid": 30102, "name": "Compound_30102", "mw": 283.29 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(O)[O-])O)O)N.[Mg+2]", "cid": 30103, "name": "Compound_30103", "mw": 449.49 }, { "smiles": "CC1=NN(C(=O)C1N=NC2=CC(=C(C=C2OC)S(=O)(=O)CCOS(=O)(=O)[O-])OC)C3=CC=C(C=C3)S(=O)(=O)[O-].[K+].[K+]", "cid": 30104, "name": "Compound_30104", "mw": 682.79 }, { "smiles": "CC1=NN(C(=O)C1N=NC2=CC(=C(C=C2OC)S(=O)(=O)CCOS(=O)(=O)O)OC)C3=CC=C(C=C3)S(=O)(=O)O", "cid": 30105, "name": "Compound_30105", "mw": 606.61 }, { "smiles": "C1CCC(C(C1)[NH+]2CCCC2)OC(=O)NC3=C(C=CC=C3Cl)Cl.[Cl-]", "cid": 30106, "name": "Compound_30106", "mw": 393.74 }, { "smiles": "C1CCC(C(C1)N2CCCC2)OC(=O)NC3=C(C=CC=C3Cl)Cl", "cid": 30107, "name": "Compound_30107", "mw": 357.28 }, { "smiles": "C1CCN(CC1)C(=O)C2=CC=CC=C2C(=O)O", "cid": 30108, "name": "Compound_30108", "mw": 233.27 }, { "smiles": "CC1CC2=CC3=C(C=C2C[N+]1(C)CCCC[N+]4(CC5=CC6=C(C=C5CC4C)OCO6)C)OCO3.[I-].[I-]", "cid": 30109, "name": "Compound_30109", "mw": 720.43 }, { "smiles": "CC(COC(C)COC(C)COC)O", "cid": 30111, "name": "Compound_30111", "mw": 206.28 }, { "smiles": "CC(COC(C)COC(C)COC(C)COC)O", "cid": 30112, "name": "Compound_30112", "mw": 264.36 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[NH3+])OC)[NH3+].[Cl-].[Cl-]", "cid": 30113, "name": "Compound_30113", "mw": 317.22 }, { "smiles": "C1COCCN1C2=NC(=NC(=N2)C(Cl)(Cl)Cl)N3CCOCC3", "cid": 30114, "name": "Compound_30114", "mw": 368.65 }, { "smiles": "C1=CC=C(C=C1)[Hg].C1=CC=C(C=C1)[Hg+].[SH-]", "cid": 30115, "name": "Compound_30115", "mw": 588.47 }, { "smiles": "CCCC[Se][Se]CCCC", "cid": 30116, "name": "Compound_30116", "mw": 272.15 }, { "smiles": "C(C(C(C(Cl)Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl", "cid": 30117, "name": "Compound_30117", "mw": 333.68 }, { "smiles": "CCC[NH2+]C(=NC(=N)N)N.[Cl-]", "cid": 30118, "name": "Compound_30118", "mw": 179.66 }, { "smiles": "CCCN=C(N)N=C(N)N", "cid": 30119, "name": "Compound_30119", "mw": 143.19 }, { "smiles": "C1=CC2=C(C=C1Cl)N=C(S2)N", "cid": 30120, "name": "Compound_30120", "mw": 184.65 }, { "smiles": "C1=CC2=C(C(=C1)Cl)SC(=N2)N", "cid": 30121, "name": "Compound_30121", "mw": 184.65 }, { "smiles": "CCOC(=O)COC(=O)C(=C)C", "cid": 30122, "name": "Compound_30122", "mw": 172.18 }, { "smiles": "CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(=C(C(=CC6=NC(=C2)C(=C6C)C=C)[N-]5)C)CCC(=O)O)C4=N3)C(=O)OC)[O-])C)C.[Mg+2]", "cid": 30123, "name": "Compound_30123", "mw": 612.97 }, { "smiles": "CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(=C(C(=N5)C=C6C(=C(C(=C2)N6)C=C)C)C)CCC(=O)O)C4=N3)C(=O)OC)O)C)C", "cid": 30124, "name": "Compound_30124", "mw": 590.68 }, { "smiles": "CCN(C1CC1)C(=O)C2=CC(=NC(=C2)Cl)Cl", "cid": 30125, "name": "Compound_30125", "mw": 259.14 }, { "smiles": "C1(=NC(=NC(=N1)N)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 30126, "name": "Compound_30126", "mw": 330.82 }, { "smiles": "C1=CC(=CC(=C1)Cl)NC2=NC(=NC(=N2)Cl)Cl", "cid": 30127, "name": "Compound_30127", "mw": 275.53 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)Cl)Br", "cid": 30128, "name": "Compound_30128", "mw": 319.98 }, { "smiles": "CC12CCC3C(C1CC(C2=O)Cl)CCC4=CC=CC=C34", "cid": 30129, "name": "Compound_30129", "mw": 288.82 }, { "smiles": "CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)OCC", "cid": 30130, "name": "Compound_30130", "mw": 266.73 }, { "smiles": "CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)C2=CC=CC=C2", "cid": 30131, "name": "Compound_30131", "mw": 273.38 }, { "smiles": "C1C[NH2+][C@@H]2CC3=C(C4=CC=CC1=C24)C(=C(C=C3)O)O.[Cl-]", "cid": 30132, "name": "Compound_30132", "mw": 289.76 }, { "smiles": "C1CN[C@@H]2CC3=C(C4=CC=CC1=C24)C(=C(C=C3)O)O", "cid": 30133, "name": "Compound_30133", "mw": 253.3 }, { "smiles": "CCN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)O)O", "cid": 30135, "name": "Compound_30135", "mw": 281.36 }, { "smiles": "CCCN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)O)O", "cid": 30137, "name": "Compound_30137", "mw": 295.38 }, { "smiles": "CCCCCCCC(Cl)Cl", "cid": 30140, "name": "Compound_30140", "mw": 183.12 }, { "smiles": "CCCCCCC[N+](C)(C)C.[I-]", "cid": 30141, "name": "Compound_30141", "mw": 285.21 }, { "smiles": "CC[O-].[Tl+]", "cid": 30143, "name": "Compound_30143", "mw": 249.44 }, { "smiles": "C1=C(C(=C(C(=C1Cl)O)Cl)Cl)[N+](=O)[O-]", "cid": 30144, "name": "Compound_30144", "mw": 242.44 }, { "smiles": "COC(C(C(F)(F)F)(C(F)(F)F)Br)(F)Br", "cid": 30145, "name": "Compound_30145", "mw": 371.87 }, { "smiles": "CC1=CC=C(C=C1)SC(C[N+](=O)[O-])C2=CC=C(C=C2)NC(=O)C", "cid": 30146, "name": "Compound_30146", "mw": 330.41 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)NS(=O)(=O)[O-])C(=O)[O-])C.[Na+].[Na+]", "cid": 30147, "name": "Compound_30147", "mw": 473.44 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)NS(=O)(=O)O)C(=O)O)C", "cid": 30148, "name": "Compound_30148", "mw": 429.48 }, { "smiles": "C1=CC=C(C=C1)CC2=CC=C(O2)CO", "cid": 30149, "name": "Compound_30149", "mw": 188.23 }, { "smiles": "CC(=NOC(=O)NC)C(C)(C)[N+](=O)[O-]", "cid": 30150, "name": "Compound_30150", "mw": 203.2 }, { "smiles": "C[N+]1(CCCCCC1)C.[Br-]", "cid": 30151, "name": "Compound_30151", "mw": 208.14 }, { "smiles": "C(C(=O)[O-])F.C(C(=O)[O-])F.[Cu+2]", "cid": 30153, "name": "Compound_30153", "mw": 217.61 }, { "smiles": "CC1(CCNCC(N1C)(C)C)C", "cid": 30155, "name": "Compound_30155", "mw": 170.3 }, { "smiles": "CCOC1=NCC(=O)N(C2=C1C=C(C=C2)Cl)C", "cid": 30156, "name": "Compound_30156", "mw": 252.7 }, { "smiles": "CCOC1=NCC(=O)N(C2=C1C=C(C=C2)Cl)C3=CC=CC=C3", "cid": 30157, "name": "Compound_30157", "mw": 314.77 }, { "smiles": "CCCCOCCOC(=O)CCC", "cid": 30158, "name": "Compound_30158", "mw": 188.27 }, { "smiles": "C1=CC(=C(C(=C1)Cl)CBr)Cl", "cid": 30159, "name": "Compound_30159", "mw": 239.93 }, { "smiles": "CCN(CC)CCCOC(=O)C1(CC2CCC1C2)C3=CC=CC=C3", "cid": 30160, "name": "Compound_30160", "mw": 329.48 }, { "smiles": "CC(C)NCC1CC2=CC=CC=C2O1", "cid": 30162, "name": "Compound_30162", "mw": 191.27 }, { "smiles": "C1=CC=C(C=C1)C[NH2+]CC2=CC=CC=C2.[Cl-]", "cid": 30163, "name": "Compound_30163", "mw": 233.74 }, { "smiles": "CC(C)COC(=O)OC1=CC=C(C=C1)NC(=O)C", "cid": 30164, "name": "Compound_30164", "mw": 251.28 }, { "smiles": "CCCC[NH+]1CCCC1C2=CNC3=CC=CC=C32.C1CCC(CC1)NS(=O)(=O)[O-]", "cid": 30166, "name": "Compound_30166", "mw": 421.61 }, { "smiles": "CCCCN1CCCC1C2=CNC3=CC=CC=C32", "cid": 30167, "name": "Compound_30167", "mw": 242.37 }, { "smiles": "C[NH+]1CCCC1C2=CN(C3=CC=CC=C32)CC4=CC=CC=C4.C1CCC(CC1)NS(=O)(=O)[O-]", "cid": 30168, "name": "Compound_30168", "mw": 469.65 }, { "smiles": "CN1CCCC1C2=CN(C3=CC=CC=C32)CC4=CC=CC=C4", "cid": 30169, "name": "Compound_30169", "mw": 290.41 }, { "smiles": "CC[Si](CC)(CC)OCCN(C)C", "cid": 30170, "name": "Compound_30170", "mw": 203.4 }, { "smiles": "CCCCN(CCCC)CCO[Si](CC)(CC)CC", "cid": 30171, "name": "Compound_30171", "mw": 287.56 }, { "smiles": "CC[Si](CC)(OCCN)OCCN", "cid": 30172, "name": "Compound_30172", "mw": 206.36 }, { "smiles": "CC[Si](CC)(CC)OCCNCCO[Si](CC)(CC)CC", "cid": 30173, "name": "Compound_30173", "mw": 333.67 }, { "smiles": "CC=C(C)C1CC1", "cid": 30175, "name": "Compound_30175", "mw": 96.17 }, { "smiles": "CCN(CC)C(=O)OCCCl", "cid": 30176, "name": "Compound_30176", "mw": 179.65 }, { "smiles": "CC=C(C=C)C=O", "cid": 30177, "name": "Compound_30177", "mw": 96.13 }, { "smiles": "CC(=O)CCC1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", "cid": 30178, "name": "Compound_30178", "mw": 362.47 }, { "smiles": "CCCCCOC1=CC=C(C=C1)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 30179, "name": "Compound_30179", "mw": 343.9 }, { "smiles": "CCCCCOC1=CC=C(C=C1)C(=O)OCCN(CC)CC", "cid": 30180, "name": "Compound_30180", "mw": 307.43 }, { "smiles": "CC1CC(=O)CC(C1=O)(C)C", "cid": 30181, "name": "Compound_30181", "mw": 154.21 }, { "smiles": "C[NH+](C)CCSC1=[NH+]C2=CC=CC=C2N1.[Br-].[Br-]", "cid": 30183, "name": "Compound_30183", "mw": 383.15 }, { "smiles": "CN(C)CCSC1=NC2=CC=CC=C2N1", "cid": 30184, "name": "Compound_30184", "mw": 221.33 }, { "smiles": "C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C", "cid": 30185, "name": "Compound_30185", "mw": 868.07 }, { "smiles": "C1=CC(=CC=C1N=C(N)N=C(N)N)S(=O)(=O)C2=CC=C(C=C2)N=C(N)N=C(N)N", "cid": 30186, "name": "Compound_30186", "mw": 416.47 }, { "smiles": "C1=CC(=CC=C1N=C(N)N=C(N)N)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 30187, "name": "Compound_30187", "mw": 362.37 }, { "smiles": "C1=CC(=CC=C1N=C(N)N=C(N)N)S(=O)C2=CC=C(C=C2)N=C(N)N=C(N)N", "cid": 30188, "name": "Compound_30188", "mw": 400.47 }, { "smiles": "C1=CC(=CC=C1N=C(N)N=C(N)N)SC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 30189, "name": "Compound_30189", "mw": 330.37 }, { "smiles": "C1=CC=C(C=C1)C(C#CC#CC(C2=CC=CC=C2)(C3=CC=CC=C3)O)(C4=CC=CC=C4)O", "cid": 30190, "name": "Compound_30190", "mw": 414.5 }, { "smiles": "C(=C(C(Cl)Cl)Cl)Cl", "cid": 30191, "name": "Compound_30191", "mw": 179.86 }, { "smiles": "C(=C(C(F)(F)F)Br)C(F)(F)F", "cid": 30192, "name": "Compound_30192", "mw": 242.94 }, { "smiles": "CCC(CCOC)(C(=O)OCC)C(=O)OCC", "cid": 30193, "name": "Compound_30193", "mw": 246.3 }, { "smiles": "CCCC(CCOC)(C(=O)OCC)C(=O)OCC", "cid": 30194, "name": "Compound_30194", "mw": 260.33 }, { "smiles": "CCCCC(CCOC)(C(=O)OCC)C(=O)OCC", "cid": 30195, "name": "Compound_30195", "mw": 274.36 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)CO)C", "cid": 30196, "name": "Compound_30196", "mw": 334.5 }, { "smiles": "C(C(CO[N+](=O)[O-])O[N+](=O)[O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]", "cid": 30198, "name": "Compound_30198", "mw": 346.16 }, { "smiles": "CC1NC(=O)C2=CC=CC=C2O1", "cid": 30199, "name": "Compound_30199", "mw": 163.18 }, { "smiles": "C(=CCl)C=O", "cid": 30201, "name": "Compound_30201", "mw": 90.51 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)CCO", "cid": 30202, "name": "Compound_30202", "mw": 186.23 }, { "smiles": "C1=CC=C(C=C1)C[NH+](C2=CC=CC=N2)C(C3=CC=CC=C3)C(=O)C4=CC=CC=C4.[Cl-]", "cid": 30203, "name": "Compound_30203", "mw": 414.94 }, { "smiles": "C1=CC=C(C=C1)CN(C2=CC=CC=N2)C(C3=CC=CC=C3)C(=O)C4=CC=CC=C4", "cid": 30204, "name": "Compound_30204", "mw": 378.48 }, { "smiles": "COC1=C(C(=C(C(=C1Cl)C(=O)O)Cl)OC)O", "cid": 30205, "name": "Compound_30205", "mw": 267.06 }, { "smiles": "CCCN(CCC)CC(=O)NN1C(=CC=C1C)C", "cid": 30206, "name": "Compound_30206", "mw": 251.37 }, { "smiles": "CC1CC(=O)OC(C1)(C)C", "cid": 30207, "name": "Compound_30207", "mw": 142.2 }, { "smiles": "C1=C(C=C(C(=C1Cl)NC(=O)NC2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl", "cid": 30208, "name": "Compound_30208", "mw": 418.92 }, { "smiles": "CCCCCCO[N+](=O)[O-]", "cid": 30209, "name": "Compound_30209", "mw": 147.17 }, { "smiles": "COCC(COC)OC", "cid": 30210, "name": "Compound_30210", "mw": 134.18 }, { "smiles": "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)N)C)C", "cid": 30211, "name": "Compound_30211", "mw": 299.46 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC", "cid": 30212, "name": "Compound_30212", "mw": 179.22 }, { "smiles": "CCOC(=O)N(C(C)C)C(C)C", "cid": 30213, "name": "Compound_30213", "mw": 173.26 }, { "smiles": "CC1=C(OC=N1)C", "cid": 30214, "name": "Compound_30214", "mw": 97.12 }, { "smiles": "CC1=C(OC(=N1)C)C", "cid": 30215, "name": "Compound_30215", "mw": 111.14 }, { "smiles": "COC(=O)NC1=CC=CC=C1Cl", "cid": 30216, "name": "Compound_30216", "mw": 185.61 }, { "smiles": "CC1CC2=C(CN1)C3=C(C=CC=C3N2)CCC4=CN=C(C=C4)C", "cid": 30217, "name": "Compound_30217", "mw": 305.43 }, { "smiles": "CC1=CC2=C(C=C1)N(C(=C2CN(C)C)C)CCC3=CN=C(C=C3)C", "cid": 30218, "name": "Compound_30218", "mw": 321.47 }, { "smiles": "CCCCCC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)C)O", "cid": 30219, "name": "Compound_30219", "mw": 314.47 }, { "smiles": "CCCOC(C)OCC", "cid": 30220, "name": "Compound_30220", "mw": 132.2 }, { "smiles": "CCN1C(=CC=C(C=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)Cl)SC5=C1C6=CC=CC=C6C=C5.[I-]", "cid": 30221, "name": "Compound_30221", "mw": 653.05 }, { "smiles": "CCC(CC)C(=O)N(CCCN(C)C)C1=C(C=CC=C1C)C", "cid": 30223, "name": "Compound_30223", "mw": 304.48 }, { "smiles": "CCCCOC1=CC(=C(C(=C1)C)N(CCCN(C)C)C(=O)C=CC2=CC=CC=C2)C", "cid": 30224, "name": "Compound_30224", "mw": 408.59 }, { "smiles": "CCN(CC)CCN(C=O)C1=C(C=CC=C1C)C", "cid": 30225, "name": "Compound_30225", "mw": 248.37 }, { "smiles": "CCN(CC)CCN(C1=C(C=CC=C1C)C)C(=O)C=CC", "cid": 30226, "name": "Compound_30226", "mw": 288.44 }, { "smiles": "CCC(=C(C)C(=O)C)C", "cid": 30227, "name": "Compound_30227", "mw": 126.2 }, { "smiles": "CCN(CC1=CC=CC=C1)N=O", "cid": 30228, "name": "Compound_30228", "mw": 164.21 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC(=CC=C2)OC", "cid": 30229, "name": "Compound_30229", "mw": 255.32 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC(=C2)C(=O)O", "cid": 30230, "name": "Compound_30230", "mw": 269.3 }, { "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O", "cid": 30231, "name": "Compound_30231", "mw": 612.58 }, { "smiles": "CCCCOC(=O)OC1=CC=CC=C1C(=O)O", "cid": 30232, "name": "Compound_30232", "mw": 238.24 }, { "smiles": "CCCOCCOC(=O)C", "cid": 30233, "name": "Compound_30233", "mw": 146.19 }, { "smiles": "CCC1=C(C(=C(C=C1)C)C(=O)O)O", "cid": 30234, "name": "Compound_30234", "mw": 180.2 }, { "smiles": "CCC(C)C1=C(C(=C(C=C1)C)C(=O)O)O", "cid": 30235, "name": "Compound_30235", "mw": 208.26 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C(C)C)O)C(=O)O", "cid": 30236, "name": "Compound_30236", "mw": 222.28 }, { "smiles": "CCC(C)(C)C1=C(C(=C(C=C1)C)C(=O)O)O", "cid": 30237, "name": "Compound_30237", "mw": 222.28 }, { "smiles": "CCOC(=O)C(C)(CCOC)C(=O)OCC", "cid": 30238, "name": "Compound_30238", "mw": 232.28 }, { "smiles": "CCOC(=O)C(CCOC)(C(C)C)C(=O)OCC", "cid": 30239, "name": "Compound_30239", "mw": 260.33 }, { "smiles": "C1=C(ON=C1Cl)C(=O)O", "cid": 30240, "name": "Compound_30240", "mw": 147.52 }, { "smiles": "CC(CN)C1=CNC2=C1C=C(C=C2)OC", "cid": 30241, "name": "Compound_30241", "mw": 204.27 }, { "smiles": "C1=CC(=CN=C1)[Hg]C2=CN=CC=C2", "cid": 30242, "name": "Compound_30242", "mw": 356.78 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O)N", "cid": 30243, "name": "Compound_30243", "mw": 559.32 }, { "smiles": "CCCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C", "cid": 30244, "name": "Compound_30244", "mw": 354.52 }, { "smiles": "CCNC1=NC(=NC(=N1)C#N)NCC", "cid": 30245, "name": "Compound_30245", "mw": 192.23 }, { "smiles": "CCNC1=NC(=NC(=N1)C#N)NC(C)C", "cid": 30246, "name": "Compound_30246", "mw": 206.25 }, { "smiles": "CC(=CCC(COC(=O)C)C(=C)C)C", "cid": 30247, "name": "Compound_30247", "mw": 196.29 }, { "smiles": "CC1CCC(CC1OC(=O)C)C(=C)C", "cid": 30248, "name": "Compound_30248", "mw": 196.29 }, { "smiles": "CC(C)CCCC(C)CCOC(=O)C", "cid": 30249, "name": "Compound_30249", "mw": 200.32 }, { "smiles": "CNC(=O)NC1=CC(=C(C=C1)OC)Cl", "cid": 30250, "name": "Compound_30250", "mw": 214.65 }, { "smiles": "CC(C)[NH2+]CC(C1=CC2=CC=CC=C2C=C1)Cl.[Cl-]", "cid": 30251, "name": "Compound_30251", "mw": 284.23 }, { "smiles": "CC(C)NCC(C1=CC2=CC=CC=C2C=C1)Cl", "cid": 30252, "name": "Compound_30252", "mw": 247.77 }, { "smiles": "CCCC(=O)C1=CC=CC=C1OCC[NH+]2CCOCC2.[Cl-]", "cid": 30253, "name": "Compound_30253", "mw": 313.83 }, { "smiles": "CCCC(=O)C1=CC=CC=C1OCCN2CCOCC2", "cid": 30254, "name": "Compound_30254", "mw": 277.36 }, { "smiles": "CC(=O)C1=CC=C(C=C1)OCC[NH+]2CCOCC2.[Cl-]", "cid": 30255, "name": "Compound_30255", "mw": 285.77 }, { "smiles": "CC(=O)C1=CC=C(C=C1)OCCN2CCOCC2", "cid": 30256, "name": "Compound_30256", "mw": 249.31 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCC[NH+]2CCOCC2)O.[Cl-]", "cid": 30257, "name": "Compound_30257", "mw": 301.77 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCCN2CCOCC2)O", "cid": 30258, "name": "Compound_30258", "mw": 265.31 }, { "smiles": "CCCC(=O)C1=C(C=C(C=C1)OCC[NH+]2CCOCC2)O.[Cl-]", "cid": 30259, "name": "Compound_30259", "mw": 329.82 }, { "smiles": "CCCC(=O)C1=C(C=C(C=C1)OCCN2CCOCC2)O", "cid": 30260, "name": "Compound_30260", "mw": 293.36 }, { "smiles": "CCCC(=O)C1=CC=CC=C1OCC[NH+]2CCCCC2.[Cl-]", "cid": 30261, "name": "Compound_30261", "mw": 311.85 }, { "smiles": "CCCC(=O)C1=CC=CC=C1OCCN2CCCCC2", "cid": 30262, "name": "Compound_30262", "mw": 275.39 }, { "smiles": "CCCC(=O)C1=C(C=C(C=C1)OC)OCC[NH+]2CCCCC2.[Cl-]", "cid": 30263, "name": "Compound_30263", "mw": 341.88 }, { "smiles": "CCCC(=O)C1=C(C=C(C=C1)OC)OCCN2CCCCC2", "cid": 30264, "name": "Compound_30264", "mw": 305.42 }, { "smiles": "C.CCCC(=O)C1=C(C=C(C=C1)OCC[NH+]2CCCCC2)O.[Cl-]", "cid": 30265, "name": "Compound_30265", "mw": 343.9 }, { "smiles": "CCCC(=O)C1=C(C=C(C=C1)OCCN2CCCCC2)O", "cid": 30266, "name": "Compound_30266", "mw": 291.39 }, { "smiles": "CC(C)CC(=O)N=C(N)[NH2+]CC1=CC=CC=C1.CC(C)CC(=O)N=C(N)[NH2+]CC1=CC=CC=C1.[O-]S(=O)(=O)[O-]", "cid": 30267, "name": "Compound_30267", "mw": 564.71 }, { "smiles": "CC(C)CC(=O)NC(=NCC1=CC=CC=C1)N", "cid": 30268, "name": "Compound_30268", "mw": 233.31 }, { "smiles": "CC(=O)C1=CC=CC=C1OCC[NH+](C)C.[Cl-]", "cid": 30269, "name": "Compound_30269", "mw": 243.73 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OC)OCC[NH+](C)C.[Cl-]", "cid": 30270, "name": "Compound_30270", "mw": 273.76 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OC)OCCN(C)C", "cid": 30271, "name": "Compound_30271", "mw": 237.3 }, { "smiles": "CCCC(=O)C1=CC=CC=C1OCC[NH+](C)C.[Cl-]", "cid": 30272, "name": "Compound_30272", "mw": 271.79 }, { "smiles": "CCCC(=O)C1=CC=CC=C1OCCN(C)C", "cid": 30273, "name": "Compound_30273", "mw": 235.33 }, { "smiles": "CCCC(=O)C1=C(C=C(C=C1)OC)OCC[NH+](C)C.[Cl-]", "cid": 30274, "name": "Compound_30274", "mw": 301.81 }, { "smiles": "CCCC(=O)C1=C(C=C(C=C1)OC)OCCN(C)C", "cid": 30275, "name": "Compound_30275", "mw": 265.35 }, { "smiles": "CC(C)C(=O)C1=CC=CC=C1OCC[NH+](C)C.[Cl-]", "cid": 30276, "name": "Compound_30276", "mw": 271.79 }, { "smiles": "CC(C)C(=O)C1=CC=CC=C1OCCN(C)C", "cid": 30277, "name": "Compound_30277", "mw": 235.33 }, { "smiles": "CCCCCC(=O)C1=CC=CC=C1OCC[NH+](C)C.[Cl-]", "cid": 30278, "name": "Compound_30278", "mw": 299.84 }, { "smiles": "CCCCCC(=O)C1=CC=CC=C1OCCN(C)C", "cid": 30279, "name": "Compound_30279", "mw": 263.38 }, { "smiles": "CCC(C1=CC=CC=C1OCC[NH+](C)C)O.[Cl-]", "cid": 30280, "name": "Compound_30280", "mw": 259.78 }, { "smiles": "CCC(C1=CC=CC=C1OCCN(C)C)O", "cid": 30281, "name": "Compound_30281", "mw": 223.32 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCC[NH+](C)C)O.[Cl-]", "cid": 30282, "name": "Compound_30282", "mw": 259.73 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCCN(C)C)O", "cid": 30283, "name": "Compound_30283", "mw": 223.27 }, { "smiles": "CCCC(=O)C1=C(C=C(C=C1)OCC[NH+](C)C)O.[Cl-]", "cid": 30284, "name": "Compound_30284", "mw": 287.79 }, { "smiles": "CCCC(=O)C1=C(C=C(C=C1)OCCN(C)C)O", "cid": 30285, "name": "Compound_30285", "mw": 251.33 }, { "smiles": "CCCC(=O)C1=CC=CC=C1OCC[NH+](CC)CC.[Cl-]", "cid": 30286, "name": "Compound_30286", "mw": 299.84 }, { "smiles": "CCCC(=O)C1=CC=CC=C1OCCN(CC)CC", "cid": 30287, "name": "Compound_30287", "mw": 263.38 }, { "smiles": "CCCC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])OCC[NH+](CC)CC.[Cl-]", "cid": 30288, "name": "Compound_30288", "mw": 344.84 }, { "smiles": "CCCC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])OCCN(CC)CC", "cid": 30289, "name": "Compound_30289", "mw": 308.38 }, { "smiles": "CCCC(=O)C1=C(C(=CC=C1)[NH3+])OCC[NH+](CC)CC.[Cl-].[Cl-]", "cid": 30290, "name": "Compound_30290", "mw": 351.32 }, { "smiles": "CCCC(=O)C1=C(C(=CC=C1)N)OCCN(CC)CC", "cid": 30291, "name": "Compound_30291", "mw": 278.4 }, { "smiles": "CC[NH+](CC)CCOC1=CC=CC=C1C(=O)CC(C)C.[Cl-]", "cid": 30292, "name": "Compound_30292", "mw": 313.87 }, { "smiles": "CCN(CC)CCOC1=CC=CC=C1C(=O)CC(C)C", "cid": 30293, "name": "Compound_30293", "mw": 277.41 }, { "smiles": "CCCC(C1=CC=CC=C1OCC[NH+](CC)CC)O.[Cl-]", "cid": 30294, "name": "Compound_30294", "mw": 301.86 }, { "smiles": "CCCC(C1=CC=CC=C1OCCN(CC)CC)O", "cid": 30295, "name": "Compound_30295", "mw": 265.4 }, { "smiles": "CCCC(=O)C1=C(C=C(C=C1)OCC[NH+](CC)CC)O.[Cl-]", "cid": 30296, "name": "Compound_30296", "mw": 315.84 }, { "smiles": "CCCC(=O)C1=C(C=C(C=C1)OCCN(CC)CC)O", "cid": 30297, "name": "Compound_30297", "mw": 279.38 }, { "smiles": "CC[NH+](CC)CCOC1=CC=C(C=C1)C(=O)CC(C)C.[Cl-]", "cid": 30298, "name": "Compound_30298", "mw": 313.87 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(=O)CC(C)C", "cid": 30299, "name": "Compound_30299", "mw": 277.41 }, { "smiles": "CC(C)[NH+](CCOC1=CC=CC=C1C(=O)C)C(C)C.[Cl-]", "cid": 30300, "name": "Compound_30300", "mw": 299.84 }, { "smiles": "CC(C)N(CCOC1=CC=CC=C1C(=O)C)C(C)C", "cid": 30301, "name": "Compound_30301", "mw": 263.38 }, { "smiles": "CC(C)C(=O)C1=CC=CC=C1OCC[NH+](C(C)C)C(C)C.[Cl-]", "cid": 30302, "name": "Compound_30302", "mw": 327.9 }, { "smiles": "CC(C)C(=O)C1=CC=CC=C1OCCN(C(C)C)C(C)C", "cid": 30303, "name": "Compound_30303", "mw": 291.44 }, { "smiles": "CCCC(=O)C1=C(C=CC(=C1)Cl)OCCN(C(C)C)C(C)C", "cid": 30304, "name": "Compound_30304", "mw": 325.88 }, { "smiles": "CCCC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])OCC[NH+](C(C)C)C(C)C.[Cl-]", "cid": 30305, "name": "Compound_30305", "mw": 372.89 }, { "smiles": "CCCC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])OCCN(C(C)C)C(C)C", "cid": 30306, "name": "Compound_30306", "mw": 336.43 }, { "smiles": "CC(C)[NH+](CCOC1=CC=CC(=C1)C(=O)C)C(C)C.[Cl-]", "cid": 30307, "name": "Compound_30307", "mw": 299.84 }, { "smiles": "CC(C)N(CCOC1=CC=CC(=C1)C(=O)C)C(C)C", "cid": 30308, "name": "Compound_30308", "mw": 263.38 }, { "smiles": "CCCC(=O)C1=CC=C(C=C1)OCC[NH+](C(C)C)C(C)C.[Cl-]", "cid": 30309, "name": "Compound_30309", "mw": 327.9 }, { "smiles": "CCCC(=O)C1=CC=C(C=C1)OCCN(C(C)C)C(C)C", "cid": 30310, "name": "Compound_30310", "mw": 291.44 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OC)OCC[NH+]2CCOCC2.[Cl-]", "cid": 30311, "name": "Compound_30311", "mw": 315.8 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OC)OCCN2CCOCC2", "cid": 30312, "name": "Compound_30312", "mw": 279.34 }, { "smiles": "CCCC(=O)CCC(C)C", "cid": 30313, "name": "Compound_30313", "mw": 142.24 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)C(=O)O", "cid": 30314, "name": "Compound_30314", "mw": 240.3 }, { "smiles": "CCCCNCC(C)C", "cid": 30315, "name": "Compound_30315", "mw": 129.25 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2C3=CC=CC=C31", "cid": 30316, "name": "Compound_30316", "mw": 252.36 }, { "smiles": "CCCCOP(=O)(OCCCC)SC", "cid": 30319, "name": "Compound_30319", "mw": 240.3 }, { "smiles": "CC1=C(C(=C(C(=C1NC(=O)C)C)N(C)C(=O)C)C)C(=O)O", "cid": 30321, "name": "Compound_30321", "mw": 292.33 }, { "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O", "cid": 30322, "name": "Compound_30322", "mw": 780.95 }, { "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(=O)C)O)N)O", "cid": 30323, "name": "Compound_30323", "mw": 527.53 }, { "smiles": "C[Si](C)(C)OCCNCCO[Si](C)(C)C", "cid": 30324, "name": "Compound_30324", "mw": 249.5 }, { "smiles": "C=CCN1C2=CC(=C(C=C2OC1=O)Br)Cl", "cid": 30326, "name": "Compound_30326", "mw": 288.53 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[NH2+]CC(C)O.[Cl-]", "cid": 30327, "name": "Compound_30327", "mw": 272.78 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CNCC(C)O", "cid": 30328, "name": "Compound_30328", "mw": 236.31 }, { "smiles": "CCOC(=O)OC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]", "cid": 30329, "name": "Compound_30329", "mw": 279.17 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)CO", "cid": 30330, "name": "Compound_30330", "mw": 255.32 }, { "smiles": "C1=CC(=C(C=C1NC(C(Cl)(Cl)Cl)NC=O)Cl)Cl", "cid": 30331, "name": "Compound_30331", "mw": 336.43 }, { "smiles": "C1C(O1)C2=CC3=CC=CC=C3C=C2", "cid": 30333, "name": "Compound_30333", "mw": 170.21 }, { "smiles": "CC(CC1(C2=CC=CC=C2N(C1=O)C3=CC=CC=C3)CC=C)O", "cid": 30334, "name": "Compound_30334", "mw": 307.39 }, { "smiles": "CC(CC1(C2=CC=CC=C2N(C1=O)C3=CC=CC=C3)CC(C)O)O", "cid": 30335, "name": "Compound_30335", "mw": 325.41 }, { "smiles": "CC1(OCC2(O1)C(C3C(CO2)OC(O3)(C)C)O)C", "cid": 30336, "name": "Compound_30336", "mw": 260.29 }, { "smiles": "CC1(OC[C@@H]2[C@H](O1)[C@@H]3[C@H](O2)OC(O3)(C)C)C", "cid": 30337, "name": "Compound_30337", "mw": 230.26 }, { "smiles": "CC(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC(C)(C)C", "cid": 30338, "name": "Compound_30338", "mw": 283.39 }, { "smiles": "CC(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)NN", "cid": 30339, "name": "Compound_30339", "mw": 242.3 }, { "smiles": "CC(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)NNC", "cid": 30340, "name": "Compound_30340", "mw": 256.33 }, { "smiles": "CC(C)NNC(=O)C1=CC=C(C=C1)S(=O)(=O)C(C)C", "cid": 30341, "name": "Compound_30341", "mw": 284.38 }, { "smiles": "CC(C)S(=O)(=O)C1=CC=C(C=C1)C2C3=CC(=C(C=C3CCN2)OC)OC", "cid": 30342, "name": "Compound_30342", "mw": 375.49 }, { "smiles": "CC(C)S(=O)(=O)C1=CC=C(C=C1)C2C3=CC(=C(C=C3CC[NH+]2C)OC)OC.[Cl-]", "cid": 30343, "name": "Compound_30343", "mw": 425.98 }, { "smiles": "CC(C)S(=O)(=O)C1=CC=C(C=C1)C2C3=CC(=C(C=C3CCN2C)OC)OC", "cid": 30344, "name": "Compound_30344", "mw": 389.52 }, { "smiles": "CC(C)S(=O)(=O)C1=CC=C(C=C1)C2=NCCC3=CC4=C(C=C32)OCO4", "cid": 30345, "name": "Compound_30345", "mw": 357.43 }, { "smiles": "CC(C)S(=O)(=O)C1=CC=C(C=C1)C2C3=CC4=C(C=C3CCN2)OCO4", "cid": 30346, "name": "Compound_30346", "mw": 359.45 }, { "smiles": "CC(C)S(=O)(=O)C1=CC=C(C=C1)C2C3=CC4=C(C=C3CC[NH+]2C)OCO4.[Cl-]", "cid": 30347, "name": "Compound_30347", "mw": 409.94 }, { "smiles": "CC(C)S(=O)(=O)C1=CC=C(C=C1)C2C3=CC4=C(C=C3CCN2C)OCO4", "cid": 30348, "name": "Compound_30348", "mw": 373.47 }, { "smiles": "CC1=CC2=C(C=C1)C(=O)CO2", "cid": 30349, "name": "Compound_30349", "mw": 148.16 }, { "smiles": "CC1=C2C(=O)COC2=C(C=C1)C", "cid": 30350, "name": "Compound_30350", "mw": 162.19 }, { "smiles": "C[NH+](C)CC[N+]1=C(NC2=CC=CC=C21)COC3=CC=CC=C3.[Cl-].[Cl-]", "cid": 30351, "name": "Compound_30351", "mw": 368.31 }, { "smiles": "C[NH+](C)CCC[N+]1=C(NC2=CC=CC=C21)COC3=CC=CC=C3.[Cl-].[Cl-]", "cid": 30353, "name": "Compound_30353", "mw": 382.34 }, { "smiles": "CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)[N+](=O)[O-]", "cid": 30356, "name": "Compound_30356", "mw": 355.46 }, { "smiles": "C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC)C.[Cl-]", "cid": 30357, "name": "Compound_30357", "mw": 391.9 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CC(CO)N", "cid": 30359, "name": "Compound_30359", "mw": 220.27 }, { "smiles": "C1CCCN(CCC1)N=O", "cid": 30360, "name": "Compound_30360", "mw": 142.2 }, { "smiles": "C1CCCCN(CCC1)N=O", "cid": 30361, "name": "Compound_30361", "mw": 156.23 }, { "smiles": "CC1=C(C=C(C=C1)C(C#C)(C2=CC=CC=C2)OC(=O)NC3CCCCC3)C", "cid": 30362, "name": "Compound_30362", "mw": 361.49 }, { "smiles": "C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", "cid": 30363, "name": "Compound_30363", "mw": 275.35 }, { "smiles": "CC1=C2C(=CC=C1)C3=CC=CC=C3S2", "cid": 30364, "name": "Compound_30364", "mw": 198.29 }, { "smiles": "C#CC(C1=CC=C(C=C1)F)(C2=CC=C(C=C2)F)OC(=O)NC3CCCCCC3", "cid": 30365, "name": "Compound_30365", "mw": 383.44 }, { "smiles": "CCN1CCCC1COC(=O)NC2=C(C=CC=C2C)C", "cid": 30366, "name": "Compound_30366", "mw": 276.38 }, { "smiles": "CC1=CC=CC=C1NC(=O)OCC2CCN(C2)C", "cid": 30367, "name": "Compound_30367", "mw": 248.33 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OCC2CCN(C2)C", "cid": 30369, "name": "Compound_30369", "mw": 262.35 }, { "smiles": "CCN1CCC(C1)COC(=O)NC2=C(C=CC=C2C)C", "cid": 30370, "name": "Compound_30370", "mw": 276.38 }, { "smiles": "CCN1CCC(C1)COC(=O)NC2=C(C=CC=C2Cl)C", "cid": 30371, "name": "Compound_30371", "mw": 296.8 }, { "smiles": "CC[NH+]1CCCC(C1)COC(=O)NC2=CC=CC=C2C.[Cl-]", "cid": 30372, "name": "Compound_30372", "mw": 312.84 }, { "smiles": "CCN1CCCC(C1)COC(=O)NC2=CC=CC=C2C", "cid": 30373, "name": "Compound_30373", "mw": 276.38 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OCC2CCCN(C2)C", "cid": 30374, "name": "Compound_30374", "mw": 276.38 }, { "smiles": "CCN1CCCC(C1)COC(=O)NC2=C(C=CC=C2C)C", "cid": 30375, "name": "Compound_30375", "mw": 290.41 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OCC2CCCN(C2)C", "cid": 30376, "name": "Compound_30376", "mw": 296.8 }, { "smiles": "CCN1CCCC(C1)COC(=O)NC2=C(C=CC=C2Cl)C", "cid": 30377, "name": "Compound_30377", "mw": 310.83 }, { "smiles": "C[N+](C)(C)C1(CCCCC1)CC2=CC=CC=C2.[I-]", "cid": 30378, "name": "Compound_30378", "mw": 359.29 }, { "smiles": "C1CCC(C1)(CC2=CC=CC=C2)NC=O", "cid": 30380, "name": "Compound_30380", "mw": 203.29 }, { "smiles": "C[N+](C)(C)C1(CCCC1)CC2=CC=CC=C2.[I-]", "cid": 30381, "name": "Compound_30381", "mw": 345.27 }, { "smiles": "CC(C1=CC=CC=C1)[NH3+].[Cl-]", "cid": 30383, "name": "Compound_30383", "mw": 157.64 }, { "smiles": "CNC(=O)NC1=CC(=CC=C1)Cl", "cid": 30384, "name": "Compound_30384", "mw": 184.63 }, { "smiles": "C1=CC2=C(C=C[NH+]=C2)C(=C1)O.[Cl-]", "cid": 30385, "name": "Compound_30385", "mw": 181.62 }, { "smiles": "C1=CC2=C(C=CN=C2)C(=C1)O", "cid": 30386, "name": "Compound_30386", "mw": 145.16 }, { "smiles": "CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Te+4]", "cid": 30387, "name": "Compound_30387", "mw": 720.7 }, { "smiles": "CCCCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=N2)OC", "cid": 30388, "name": "Compound_30388", "mw": 324.38 }, { "smiles": "CC(=C)CC1=CC=CC=C1O", "cid": 30389, "name": "Compound_30389", "mw": 148.2 }, { "smiles": "CCCCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=N2)OCCN(C)C", "cid": 30391, "name": "Compound_30391", "mw": 381.48 }, { "smiles": "CCCCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=N2)OCCN(CC)CC", "cid": 30392, "name": "Compound_30392", "mw": 409.53 }, { "smiles": "CCCCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=N2)OCCN4CCCCC4", "cid": 30393, "name": "Compound_30393", "mw": 421.54 }, { "smiles": "CCCCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=N2)OCCCN(C)C", "cid": 30394, "name": "Compound_30394", "mw": 395.5 }, { "smiles": "CCCCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=N2)OCCCN4CCCCC4", "cid": 30396, "name": "Compound_30396", "mw": 435.57 }, { "smiles": "CCCCCCCCCCC(C)CCCCCC", "cid": 30398, "name": "Compound_30398", "mw": 254.5 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=O)NC(=O)N2", "cid": 30399, "name": "Compound_30399", "mw": 204.19 }, { "smiles": "C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CCO", "cid": 30401, "name": "Compound_30401", "mw": 332.76 }, { "smiles": "COC1=CC2=C(C=C1)OCN(C2=O)C3=CC=CC=C3", "cid": 30402, "name": "Compound_30402", "mw": 255.27 }, { "smiles": "C1N(C(=O)C2=C(O1)C=CC(=C2)Cl)C3=CC=C(C=C3)Cl", "cid": 30403, "name": "Compound_30403", "mw": 294.14 }, { "smiles": "C1N(C(=O)C2=CC=CC=C2O1)C3=CC(=C(C=C3)Cl)Cl", "cid": 30404, "name": "Compound_30404", "mw": 294.14 }, { "smiles": "C1N(C(=O)C2=C(O1)C=CC(=C2)[N+](=O)[O-])C3=CC=C(C=C3)[N+](=O)[O-]", "cid": 30405, "name": "Compound_30405", "mw": 315.24 }, { "smiles": "C1N(C(=O)C2=C(O1)C(=CC(=C2)Cl)Cl)C3=CC=CC=C3", "cid": 30406, "name": "Compound_30406", "mw": 294.14 }, { "smiles": "C1=CC=C(C=C1)N2C(OC3=CC=CC=C3C2=O)CCCl", "cid": 30407, "name": "Compound_30407", "mw": 287.75 }, { "smiles": "CCCN1COC2=CC=CC=C2C1=O", "cid": 30408, "name": "Compound_30408", "mw": 191.23 }, { "smiles": "CCCN1COC2=C(C1=O)C=C(C=C2)[N+](=O)[O-]", "cid": 30409, "name": "Compound_30409", "mw": 236.23 }, { "smiles": "CCOC1=CC=C(C=C1)C2N(C(=O)C3=CC=CC=C3O2)C4=CC=CC=C4", "cid": 30410, "name": "Compound_30410", "mw": 345.4 }, { "smiles": "CN(C)C=CC1=NC=NC=C1", "cid": 30411, "name": "Compound_30411", "mw": 149.2 }, { "smiles": "CC(C)NC(=O)OC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F", "cid": 30429, "name": "Compound_30429", "mw": 350.43 }, { "smiles": "CC1N(C(=O)C2=CC=CC=C2O1)C3=CC=CC=C3", "cid": 30430, "name": "Compound_30430", "mw": 239.27 }, { "smiles": "C1N(C(=O)C2=CC=CC=C2O1)C3=CC=CC=C3", "cid": 30431, "name": "Compound_30431", "mw": 225.25 }, { "smiles": "C1N(C(=O)C2=CC=CC=C2O1)C3=CC=C(C=C3)Cl", "cid": 30432, "name": "Compound_30432", "mw": 259.69 }, { "smiles": "CCOC1=CC=C(C=C1)N2C(OC3=CC=CC=C3C2=O)C", "cid": 30433, "name": "Compound_30433", "mw": 283.33 }, { "smiles": "CCOC1=CC=C(C=C1)N2COC3=CC=CC=C3C2=O", "cid": 30434, "name": "Compound_30434", "mw": 269.3 }, { "smiles": "C1N(C(=O)C2=C(O1)C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3", "cid": 30435, "name": "Compound_30435", "mw": 270.24 }, { "smiles": "CC1CCN(CC1)CC2=CNC3=CC=CC=C32", "cid": 30438, "name": "Compound_30438", "mw": 228.34 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC2=C(C=C1)NC3=C2CCCC3.[Cl-]", "cid": 30439, "name": "Compound_30439", "mw": 350.89 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC2=C(C=C1)NC3=C2CCCC3", "cid": 30440, "name": "Compound_30440", "mw": 314.43 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)NC3=CC=CC=C3C(=O)O", "cid": 30441, "name": "Compound_30441", "mw": 317.34 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NC(=O)CC2=CC=CC=C2", "cid": 30442, "name": "Compound_30442", "mw": 321.34 }, { "smiles": "CC(C#C)Cl", "cid": 30443, "name": "Compound_30443", "mw": 88.54 }, { "smiles": "CCN(CC)CCNC1(CCCCC1)CC2=CC=CC=C2", "cid": 30445, "name": "Compound_30445", "mw": 288.48 }, { "smiles": "CC=CCN", "cid": 30447, "name": "Compound_30447", "mw": 71.12 }, { "smiles": "CN1CC2=C(CO1)C=C(C=C2)[N+](=O)[O-]", "cid": 30448, "name": "Compound_30448", "mw": 194.19 }, { "smiles": "CC(=O)N1CC2=C(CO1)C=C(C=C2)[N+](=O)[O-]", "cid": 30449, "name": "Compound_30449", "mw": 222.2 }, { "smiles": "CCC(=O)N1CC2=C(CO1)C=C(C=C2)[N+](=O)[O-]", "cid": 30450, "name": "Compound_30450", "mw": 236.23 }, { "smiles": "C1C2=C(CON1CCOC(=O)N)C=C(C=C2)[N+](=O)[O-]", "cid": 30451, "name": "Compound_30451", "mw": 267.24 }, { "smiles": "C1C2=C(CON1CCC3=CC=[NH+]C=C3)C=C(C=C2)[N+](=O)[O-].[Cl-]", "cid": 30452, "name": "Compound_30452", "mw": 321.76 }, { "smiles": "C1C2=C(CON1CCC3=CC=NC=C3)C=C(C=C2)[N+](=O)[O-]", "cid": 30453, "name": "Compound_30453", "mw": 285.3 }, { "smiles": "CN1CC2=C(CO1)C=C(C=C2)Cl", "cid": 30454, "name": "Compound_30454", "mw": 183.64 }, { "smiles": "C1C2=C(CON1)C=C(C=C2)N", "cid": 30455, "name": "Compound_30455", "mw": 150.18 }, { "smiles": "C1C2=C(CON1C(=O)N)C=C(C=C2)Cl", "cid": 30456, "name": "Compound_30456", "mw": 212.64 }, { "smiles": "C1C2=C(CON1CCOC(=O)N)C=C(C=C2)Cl", "cid": 30457, "name": "Compound_30457", "mw": 256.69 }, { "smiles": "CC(C[NH+]1CC2CCC(C1)CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Cl-]", "cid": 30458, "name": "Compound_30458", "mw": 385.98 }, { "smiles": "CC(CN1CC2CCC(C1)CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", "cid": 30459, "name": "Compound_30459", "mw": 349.52 }, { "smiles": "CCCN1COC2=C(C1=O)C=C(C=C2)N", "cid": 30461, "name": "Compound_30461", "mw": 206.24 }, { "smiles": "CCCN1COC2=C(C1=O)C=C(C=C2)N(C)C", "cid": 30463, "name": "Compound_30463", "mw": 234.3 }, { "smiles": "C([C@@H](C(=O)[O-])N)C(=O)[O-].[Ca+2]", "cid": 30465, "name": "Compound_30465", "mw": 171.16 }, { "smiles": "CCN1CCCC(C1)NC2=NC(=NC(=C2)C)N=C(N)NC3=CC(=C(C=C3)Cl)Cl", "cid": 30466, "name": "Compound_30466", "mw": 422.36 }, { "smiles": "C1[C@H]([C@H]1OC2=C(C=CC=C2Cl)Cl)[NH3+].[Cl-]", "cid": 30467, "name": "Compound_30467", "mw": 254.54 }, { "smiles": "C1[C@H]([C@H]1OC2=C(C=CC=C2Cl)Cl)N", "cid": 30468, "name": "Compound_30468", "mw": 218.08 }, { "smiles": "CC1=CC=C(C=C1)OP(=O)(NCC[N+](C)(C)C)NCC[N+](C)(C)C.[Br-].[Br-]", "cid": 30469, "name": "Compound_30469", "mw": 518.28 }, { "smiles": "C[N+](C)(C)CCNP(=O)(NCC[N+](C)(C)C)OC1=CC=CC=C1OC.[Br-].[Br-]", "cid": 30471, "name": "Compound_30471", "mw": 534.27 }, { "smiles": "C[N+](C)(CCCNP(=O)(NCCC[N+](C)(C)CC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=CC=C3.[Br-].[Br-]", "cid": 30473, "name": "Compound_30473", "mw": 729.5 }, { "smiles": "CC[Hg+].C(C(C(=O)O)N)[S-]", "cid": 30475, "name": "Compound_30475", "mw": 349.81 }, { "smiles": "CC(C)C1=NN=C(N(C1=O)N)SC", "cid": 30478, "name": "Compound_30478", "mw": 200.27 }, { "smiles": "CC(C)(C)C1=NN=C(N(C1=O)N)SC", "cid": 30479, "name": "Compound_30479", "mw": 214.29 }, { "smiles": "CCCC(=O)C1=C(C=C(C=C1)OC)OCC[NH+]2CCOCC2.[Cl-]", "cid": 30480, "name": "Compound_30480", "mw": 343.85 }, { "smiles": "CCCC(=O)C1=C(C=C(C=C1)OC)OCCN2CCOCC2", "cid": 30481, "name": "Compound_30481", "mw": 307.39 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCC[NH+]2CCCCC2)O.[Cl-]", "cid": 30482, "name": "Compound_30482", "mw": 299.8 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCCN2CCCCC2)O", "cid": 30483, "name": "Compound_30483", "mw": 263.34 }, { "smiles": "C[N+](C)(CCCCCC[N+](C)(C)CC=C)CC=C.[Br-].[Br-]", "cid": 30484, "name": "Compound_30484", "mw": 414.27 }, { "smiles": "C(CCS)CN", "cid": 30486, "name": "Compound_30486", "mw": 105.21 }, { "smiles": "C[C@H]1[C@@H](OCCN1C)C2=CC=CC=C2", "cid": 30487, "name": "Compound_30487", "mw": 191.27 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)[Hg].CC(=O)O", "cid": 30488, "name": "Compound_30488", "mw": 408.87 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)[Hg]", "cid": 30489, "name": "Compound_30489", "mw": 348.82 }, { "smiles": "C1CCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 30490, "name": "Compound_30490", "mw": 236.36 }, { "smiles": "CC1=NC(=C(N1C)Br)[N+](=O)[O-]", "cid": 30491, "name": "Compound_30491", "mw": 220.03 }, { "smiles": "CC1=CC=C(C=C1)NN=NC", "cid": 30492, "name": "Compound_30492", "mw": 149.2 }, { "smiles": "COC1=C(C=C(C=C1)C=C(C#N)C2=CC=CC=C2)OC", "cid": 30493, "name": "Compound_30493", "mw": 265.31 }, { "smiles": "CCC(CC)(CC(CC)(C1=CC=CC=C1)O)O", "cid": 30494, "name": "Compound_30494", "mw": 236.36 }, { "smiles": "CCC(CC)(CC(C)(C1=CC=C(C=C1)F)O)O", "cid": 30495, "name": "Compound_30495", "mw": 240.32 }, { "smiles": "CCC(CC)(CC(C)(C1=CC=C(C=C1)Cl)O)O", "cid": 30496, "name": "Compound_30496", "mw": 256.77 }, { "smiles": "CCC(CC)(CC(C)(C1=CC=C(C=C1)Br)O)O", "cid": 30497, "name": "Compound_30497", "mw": 301.22 }, { "smiles": "CCC(CC(C)(C)O)(C1=CC=CC=C1)O", "cid": 30498, "name": "Compound_30498", "mw": 208.3 }, { "smiles": "CN(C)CC1=C(C=CC(=C1)C2=CC=CC=C2)O", "cid": 30499, "name": "Compound_30499", "mw": 227.31 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC=C(C=C1)S(=O)(=O)C(C)C", "cid": 30500, "name": "Compound_30500", "mw": 326.46 }, { "smiles": "CC(C)S(=O)(=O)C1=CC=C(C=C1)C2C3=C(C=C(C=C3)O)C(CN2)O", "cid": 30501, "name": "Compound_30501", "mw": 347.44 }, { "smiles": "COC1=CC=CC=C1C=C(C2=CC=CC=C2)C(=O)O", "cid": 30502, "name": "Compound_30502", "mw": 254.28 }, { "smiles": "CC1C2CC3=C(C1(CCN2C)C4=CC=CC=C4)C=C(C=C3)O.Cl", "cid": 30503, "name": "Compound_30503", "mw": 329.87 }, { "smiles": "CC1C2CC3=C(C1(CCN2C)C4=CC=CC=C4)C=C(C=C3)O", "cid": 30504, "name": "Compound_30504", "mw": 293.41 }, { "smiles": "CCC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)Br", "cid": 30505, "name": "Compound_30505", "mw": 363.3 }, { "smiles": "CCC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)[N+](=O)[O-]", "cid": 30506, "name": "Compound_30506", "mw": 329.4 }, { "smiles": "CC(C)(CN)C1=CN=CN1", "cid": 30507, "name": "Compound_30507", "mw": 139.2 }, { "smiles": "CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(C)O)C5=C(N3)C=C(C=C5)O", "cid": 30508, "name": "Compound_30508", "mw": 903.97 }, { "smiles": "C12C3C(C45C1C(C2(C34Cl)Cl)(C(C5Cl)(Cl)Cl)Cl)Cl", "cid": 30510, "name": "Compound_30510", "mw": 373.32 }, { "smiles": "CCN(CC)CCN1COC2=CC=CC=C2C1=O", "cid": 30511, "name": "Compound_30511", "mw": 248.33 }, { "smiles": "C[NH2+]CC=C(C1=CC(=CC=C1)F)C2=CC(=CC=C2)F.[Cl-]", "cid": 30512, "name": "Compound_30512", "mw": 295.76 }, { "smiles": "CNCC=C(C1=CC(=CC=C1)F)C2=CC(=CC=C2)F", "cid": 30513, "name": "Compound_30513", "mw": 259.3 }, { "smiles": "C1=CC(=CC(=C1)C(F)(F)F)C(CN)O", "cid": 30514, "name": "Compound_30514", "mw": 205.18 }, { "smiles": "CC1=CC=C(C=C1)CCOC(=O)C2=CN=CC=C2", "cid": 30515, "name": "Compound_30515", "mw": 241.29 }, { "smiles": "C[N+]1=C(SC2=C1CCCCC2)C3=CC=C(C=C3)N(C)C.[I-]", "cid": 30516, "name": "Compound_30516", "mw": 414.36 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OCC2CCN(C2)C", "cid": 30518, "name": "Compound_30518", "mw": 282.77 }, { "smiles": "CC1=CC=CC=C1NC(=O)OCC2CCCN(C2)C", "cid": 30519, "name": "Compound_30519", "mw": 262.35 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2O)N=NC3=CC=C(C=C3)C(=O)O", "cid": 30520, "name": "Compound_30520", "mw": 292.29 }, { "smiles": "CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)O)[NH+]3CC4CCC3CC4.[Cl-]", "cid": 30521, "name": "Compound_30521", "mw": 371.95 }, { "smiles": "CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)O)N3CC4CCC3CC4", "cid": 30522, "name": "Compound_30522", "mw": 335.49 }, { "smiles": "CC(=CCOC1=CC2=C(C=C1)OCO2)CCC3C(O3)(C)C", "cid": 30523, "name": "Compound_30523", "mw": 290.36 }, { "smiles": "CCC1(C(O1)CCC(=CCOC2=CC3=C(C=C2)OCO3)C)C", "cid": 30524, "name": "Compound_30524", "mw": 304.39 }, { "smiles": "C[N+](C)(C)CCCNP(=O)(NCCC[N+](C)(C)C)OC1=CC=CC=C1.[Br-].[Br-]", "cid": 30525, "name": "Compound_30525", "mw": 532.3 }, { "smiles": "CC1=CC=C(C=C1)OP(=O)(NCCC[N+](C)(C)CC2=CC=CC=C2)NCCC[N+](C)(C)CC3=CC=CC=C3.[Br-].[Br-]", "cid": 30527, "name": "Compound_30527", "mw": 698.53 }, { "smiles": "CC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 30529, "name": "Compound_30529", "mw": 227.48 }, { "smiles": "CC1=NC=C(C=C1)CCN2C3=C(CN(CC3)C)C4=C2C=CC(=C4)Cl", "cid": 30530, "name": "Compound_30530", "mw": 339.87 }, { "smiles": "CC[N+](CC)(CC)CCOC(=O)CCC(=O)OCC[N+](CC)(CC)CC.[I-].[I-]", "cid": 30531, "name": "Compound_30531", "mw": 628.37 }, { "smiles": "C1=CC(=C(C=C1N=[N+](C2=CC(=C(C=C2)Cl)Cl)[O-])Cl)Cl", "cid": 30533, "name": "Compound_30533", "mw": 336.0 }, { "smiles": "C[C@@H]1CC=CC=CC(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C", "cid": 30535, "name": "Compound_30535", "mw": 825.99 }, { "smiles": "CNC(=O)O", "cid": 30536, "name": "Compound_30536", "mw": 75.07 }, { "smiles": "CC1=CC(=C(C(=C1)C)NC2=NCCO2)C", "cid": 30537, "name": "Compound_30537", "mw": 204.27 }, { "smiles": "C1C2=C(C3=C(S1)C(=CC=C3)F)NC4=CC=CC=C24", "cid": 30538, "name": "Compound_30538", "mw": 255.32 }, { "smiles": "CC1=C(C(=CC=C1)C)OCC2=NCC[NH2+]2.[Cl-]", "cid": 30539, "name": "Compound_30539", "mw": 240.73 }, { "smiles": "CC1=C(C(=CC=C1)C)OCC2=NCCN2", "cid": 30540, "name": "Compound_30540", "mw": 204.27 }, { "smiles": "CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C", "cid": 30541, "name": "Compound_30541", "mw": 277.41 }, { "smiles": "CC(C)C1=CC(=C(C(=C1)C(=O)O)O)C(C)C", "cid": 30543, "name": "Compound_30543", "mw": 222.28 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2CO)C=CC5=CC=CC(=C54)C=C3", "cid": 30544, "name": "Compound_30544", "mw": 282.34 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2Br)C=CC5=CC=CC(=C54)C=C3", "cid": 30545, "name": "Compound_30545", "mw": 331.21 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2Cl)C=CC5=CC=CC(=C54)C=C3", "cid": 30546, "name": "Compound_30546", "mw": 286.76 }, { "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4C[C@H]([C@@]5([C@H](CC[C@@]5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)O)C)O)O)O", "cid": 30547, "name": "Compound_30547", "mw": 546.66 }, { "smiles": "C[N+]1(C2CCCC1CN(C2)CC3=CC=CC=C3)CCC[N+]4(C5CCCC4CN(C5)CC6=CC=CC=C6)C.[I-].[I-]", "cid": 30548, "name": "Compound_30548", "mw": 756.6 }, { "smiles": "C[N+]1(C2CCCC1CN(C2)CC3=CC=CC=C3)CCCC[N+]4(C5CCCC4CN(C5)CC6=CC=CC=C6)C.[I-].[I-]", "cid": 30550, "name": "Compound_30550", "mw": 770.63 }, { "smiles": "CC1=CC2C(C[C@@H]1OC(=O)CC(C)C)(C3([C@@H]([C@H](C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C", "cid": 30552, "name": "Compound_30552", "mw": 466.53 }, { "smiles": "COC(=O)C1=CC2=CC=CC=C2OC1=O", "cid": 30553, "name": "Compound_30553", "mw": 204.18 }, { "smiles": "C(F)(F)(F)[S-].C(F)(F)(F)[S-].[Hg+2]", "cid": 30554, "name": "Compound_30554", "mw": 402.73 }, { "smiles": "C(F)(F)(F)S", "cid": 30555, "name": "Compound_30555", "mw": 102.08 }, { "smiles": "CC1(C(CCC1(C)C(=O)[O-])C(=O)NCC(C[Hg]SCC(=O)[O-])OC)C.[Na+].[Na+]", "cid": 30556, "name": "Compound_30556", "mw": 606.01 }, { "smiles": "CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Bi+3]", "cid": 30557, "name": "Compound_30557", "mw": 569.65 }, { "smiles": "CC(C#C)N(C1=CC=CC=C1)C(=O)CCl", "cid": 30559, "name": "Compound_30559", "mw": 221.69 }, { "smiles": "CCCCOC(CBr)C1=CC=CC=C1", "cid": 30560, "name": "Compound_30560", "mw": 257.17 }, { "smiles": "CCC(C)OC(CBr)C1=CC=CC=C1", "cid": 30561, "name": "Compound_30561", "mw": 257.17 }, { "smiles": "CCCCC(CC)COC(CBr)C1=CC=CC=C1", "cid": 30562, "name": "Compound_30562", "mw": 313.28 }, { "smiles": "CCC(C)OC(CBr)C1=CC(=CC=C1)Cl", "cid": 30563, "name": "Compound_30563", "mw": 291.62 }, { "smiles": "CCCCC(CC)COC(CBr)C1=CC(=CC=C1)Cl", "cid": 30564, "name": "Compound_30564", "mw": 347.72 }, { "smiles": "CCCCC(CC)COC(CBr)C1=CC(=C(C=C1)Cl)Cl", "cid": 30565, "name": "Compound_30565", "mw": 382.17 }, { "smiles": "CCCCCOC(CBr)C1=CC=C(C=C1)C(C)C", "cid": 30566, "name": "Compound_30566", "mw": 313.28 }, { "smiles": "CCCCCCCCCCCCOC(CBr)C1=CC=C(C=C1)C(C)C", "cid": 30567, "name": "Compound_30567", "mw": 411.47 }, { "smiles": "CCCCCCCCOC(CBr)C1=CC=C(C=C1)C(C)(C)C", "cid": 30568, "name": "Compound_30568", "mw": 369.39 }, { "smiles": "CCCCCCC1=CC=C(C=C1)C(CBr)OCC(CC)CCCC", "cid": 30569, "name": "Compound_30569", "mw": 397.44 }, { "smiles": "CCCCCCCCC1=CC=C(C=C1)C(CBr)OCCCC", "cid": 30570, "name": "Compound_30570", "mw": 369.39 }, { "smiles": "CCCCOC(CBr)C1=CC=C(C=C1)C2CCCC2", "cid": 30571, "name": "Compound_30571", "mw": 325.29 }, { "smiles": "CCCCCOC(CBr)C1=CC=C(C=C1)C2CCCC2", "cid": 30572, "name": "Compound_30572", "mw": 339.32 }, { "smiles": "CCCCCCCCOC(CBr)C1=CC=C(C=C1)C2CCCC2", "cid": 30573, "name": "Compound_30573", "mw": 381.4 }, { "smiles": "CCCCC(CC)COC(CBr)C1=CC=C(C=C1)C2CCCC2", "cid": 30574, "name": "Compound_30574", "mw": 381.4 }, { "smiles": "CCCCCOC(CBr)C1=CC=C(C=C1)C2CCCCC2", "cid": 30575, "name": "Compound_30575", "mw": 353.34 }, { "smiles": "CCCCCCOC(CBr)C1=CC=C(C=C1)C2CCCCC2", "cid": 30576, "name": "Compound_30576", "mw": 367.37 }, { "smiles": "CCCCCCCCOC(CBr)C1=CC=C(C=C1)C2CCCCC2", "cid": 30577, "name": "Compound_30577", "mw": 395.43 }, { "smiles": "CCCCC(CC)COC(CBr)C1=CC=C(C=C1)C2CCCCC2", "cid": 30578, "name": "Compound_30578", "mw": 395.43 }, { "smiles": "CCCCC(CC)COC(CBr)C1=CC=CC(=C1)C2CCCCC2", "cid": 30579, "name": "Compound_30579", "mw": 395.43 }, { "smiles": "CC1=C(C=CC(=C1)O)C(C2=C(C=C(C=C2)O)C)C(Cl)(Cl)Cl", "cid": 30580, "name": "Compound_30580", "mw": 345.65 }, { "smiles": "CC(=O)CC(=O)OC(=O)C(=C)CCO", "cid": 30581, "name": "Compound_30581", "mw": 200.19 }, { "smiles": "CCC=C(CC)C(=CCC)CC", "cid": 30582, "name": "Compound_30582", "mw": 166.31 }, { "smiles": "CC1=CC(=O)CC([C@]1(C=CC(=CC(=O)O)C)O)(C)C", "cid": 30583, "name": "Compound_30583", "mw": 264.32 }, { "smiles": "CC1=CC2=C(C=C1)NC(=C2C)C", "cid": 30584, "name": "Compound_30584", "mw": 159.23 }, { "smiles": "C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](O[C@@H]([C@H]([C@H]2O)O)O[C@H]3CC[C@@]4(C5C[C@H]([C@@]6([C@H](CC[C@@]6(C5CCC4=C3)O)C7=COC(=O)C=C7)C)O)C)CO)O)O)O", "cid": 30585, "name": "Compound_30585", "mw": 708.8 }, { "smiles": "CCCCCCC(=O)CC=CCCCCCCCC(=O)OC", "cid": 30587, "name": "Compound_30587", "mw": 310.48 }, { "smiles": "CCOP(=O)(CCC#N)CCl", "cid": 30588, "name": "Compound_30588", "mw": 195.59 }, { "smiles": "C1CC[NH+](C1)CCCCNC2=CC=CC=C2C3=CC=CC=C3.C(=O)(C(=O)[O-])O", "cid": 30589, "name": "Compound_30589", "mw": 384.48 }, { "smiles": "C1CCN(C1)CCCCNC2=CC=CC=C2C3=CC=CC=C3", "cid": 30590, "name": "Compound_30590", "mw": 294.44 }, { "smiles": "CC1=NC(=NC(=N1)Cl)N", "cid": 30591, "name": "Compound_30591", "mw": 144.56 }, { "smiles": "CC1=NC(=NC(=N1)NC)N", "cid": 30592, "name": "Compound_30592", "mw": 139.16 }, { "smiles": "CC1CCCCC1=C(C2=CC=C(C=C2)OC(=O)C)C3=CC=C(C=C3)OC(=O)C", "cid": 30593, "name": "Compound_30593", "mw": 378.47 }, { "smiles": "CCCCC1C(=O)NC(=O)N(C1=O)C2CCC(CC2)OC(=O)CC", "cid": 30594, "name": "Compound_30594", "mw": 338.4 }, { "smiles": "CCCCC1C(=O)NC(=O)N(C1=O)C2CCC(CC2)OC(=O)CCC", "cid": 30595, "name": "Compound_30595", "mw": 352.43 }, { "smiles": "CCCCC1C(=O)NC(=O)N(C1=O)C2CCC(CC2)OC(=O)C3=CC=CC=C3", "cid": 30596, "name": "Compound_30596", "mw": 386.45 }, { "smiles": "C=CC[NH+](CC=C)CC(=O)NC1=CC(=CC=C1)Cl.[Cl-]", "cid": 30597, "name": "Compound_30597", "mw": 301.22 }, { "smiles": "C=CCN(CC=C)CC(=O)NC1=CC(=CC=C1)Cl", "cid": 30598, "name": "Compound_30598", "mw": 264.76 }, { "smiles": "C=CC[NH+](CC=C)CC(=O)NC1=CC(=CC=C1)Br.[Cl-]", "cid": 30599, "name": "Compound_30599", "mw": 345.67 }, { "smiles": "C=CCN(CC=C)CC(=O)NC1=CC(=CC=C1)Br", "cid": 30600, "name": "Compound_30600", "mw": 309.21 }, { "smiles": "C=CCN(CC=C)CC(=O)NC1=CC=C(C=C1)Br", "cid": 30601, "name": "Compound_30601", "mw": 309.21 }, { "smiles": "CC(C)(C(=O)OC)OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl", "cid": 30602, "name": "Compound_30602", "mw": 304.77 }, { "smiles": "CC1=C(C=CC=C1Cl)CC(C#N)Cl", "cid": 30603, "name": "Compound_30603", "mw": 214.09 }, { "smiles": "C[C@H](C=C[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C", "cid": 30604, "name": "Compound_30604", "mw": 412.66 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC4(CCCC4)OC)CC[C@@H]5[C@@]3(C[C@@H]6C(C5)S6)C", "cid": 30605, "name": "Compound_30605", "mw": 404.66 }, { "smiles": "CC1(O[C@@H]2CC3C4C[C@@H](C5=CC(=O)C=CC5([C@]4([C@H](CC3([C@@]2(O1)C(=O)CF)C)Cl)Cl)C)F)C", "cid": 30606, "name": "Compound_30606", "mw": 489.39 }, { "smiles": "CCCCCC1=CC(=C2C3C4C(C3(C)C)CCC4(OC2=C1)C)O", "cid": 30607, "name": "Compound_30607", "mw": 314.47 }, { "smiles": "C=C(C(=O)Cl)Cl", "cid": 30608, "name": "Compound_30608", "mw": 124.95 }, { "smiles": "C1CN1C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 30609, "name": "Compound_30609", "mw": 356.86 }, { "smiles": "CCOC(=O)C1CN1C(=O)NC2=CC=CC3=CC=CC=C32", "cid": 30610, "name": "Compound_30610", "mw": 284.32 }, { "smiles": "CN1C(=O)C(C2=CC=CC=C2C1=O)C(=O)NC3=CC=CC=C3", "cid": 30611, "name": "Compound_30611", "mw": 294.31 }, { "smiles": "CCC(C)OC(CBr)C1=CC=C(C=C1)Cl", "cid": 30612, "name": "Compound_30612", "mw": 291.62 }, { "smiles": "CCCNCC1COC2=CC=CC=C2O1", "cid": 30613, "name": "Compound_30613", "mw": 207.27 }, { "smiles": "CCNCC1COC2=CC=CC=C2O1", "cid": 30614, "name": "Compound_30614", "mw": 193.25 }, { "smiles": "C1CCC2CC3C(O3)CC2C1", "cid": 30615, "name": "Compound_30615", "mw": 152.24 }, { "smiles": "CC(=C(Cl)Cl)Cl", "cid": 30616, "name": "Compound_30616", "mw": 145.42 }, { "smiles": "CC(=O)NCC1=CC=CS1", "cid": 30617, "name": "Compound_30617", "mw": 155.22 }, { "smiles": "C[N+](C)(C)C1=CC=CC=C1O.[I-]", "cid": 30618, "name": "Compound_30618", "mw": 279.12 }, { "smiles": "COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)O", "cid": 30620, "name": "Compound_30620", "mw": 242.27 }, { "smiles": "CCCCCCCCN=C(N)N", "cid": 30622, "name": "Compound_30622", "mw": 171.29 }, { "smiles": "CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2", "cid": 30623, "name": "Compound_30623", "mw": 268.27 }, { "smiles": "COC(=O)C=CC1=CC=CC=C1S(=O)(=O)N", "cid": 30625, "name": "Compound_30625", "mw": 241.27 }, { "smiles": "CC1=NC(=C(N1C)[N+](=O)[O-])Br", "cid": 30626, "name": "Compound_30626", "mw": 220.03 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NCCCCCC(=O)O", "cid": 30627, "name": "Compound_30627", "mw": 325.36 }, { "smiles": "CC1=CC(=C(C=C1C)[NH3+])C.[Cl-]", "cid": 30628, "name": "Compound_30628", "mw": 171.67 }, { "smiles": "CC1(C2=CC=CC=C2NC(=O)O1)C", "cid": 30629, "name": "Compound_30629", "mw": 177.2 }, { "smiles": "CC1(C2=C(C=CC(=C2)Br)NC(=O)O1)C", "cid": 30630, "name": "Compound_30630", "mw": 256.1 }, { "smiles": "CC1(C2=C(C=CC(=C2)Cl)NC(=O)O1)C", "cid": 30631, "name": "Compound_30631", "mw": 211.65 }, { "smiles": "CC1(C2=C(C(=CC(=C2)Cl)Cl)NC(=O)O1)C", "cid": 30632, "name": "Compound_30632", "mw": 246.09 }, { "smiles": "CC1(C2=CC=CC=C2N(C(=O)O1)C)C", "cid": 30633, "name": "Compound_30633", "mw": 191.23 }, { "smiles": "CC1(C2=C(C=CC(=C2)Br)N(C(=O)O1)C)C", "cid": 30634, "name": "Compound_30634", "mw": 270.13 }, { "smiles": "CCCN(CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3CCCC3", "cid": 30635, "name": "Compound_30635", "mw": 365.52 }, { "smiles": "CC1=C(C=C(C=C1)C(=O)N2CC2)N(CCCl)CCCl", "cid": 30636, "name": "Compound_30636", "mw": 301.22 }, { "smiles": "CCCC=CCl", "cid": 30637, "name": "Compound_30637", "mw": 104.58 }, { "smiles": "CC1=CC(=C(C(=C1C)[Hg])C)C.CC(=O)O", "cid": 30638, "name": "Compound_30638", "mw": 393.86 }, { "smiles": "CC1=CC(=C(C(=C1C)[Hg])C)C", "cid": 30639, "name": "Compound_30639", "mw": 333.8 }, { "smiles": "CC1=CC(=C(C=C1Cl)C(=O)O)Cl", "cid": 30640, "name": "Compound_30640", "mw": 205.04 }, { "smiles": "CN(CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3CCCCC3", "cid": 30641, "name": "Compound_30641", "mw": 351.49 }, { "smiles": "CN(CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3CCCC3", "cid": 30642, "name": "Compound_30642", "mw": 337.46 }, { "smiles": "CCN(CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3CCCC3", "cid": 30643, "name": "Compound_30643", "mw": 351.49 }, { "smiles": "CCCC1C[C@@H]([NH+](C1)C)C(=O)NC(C2[C@@H](C(C([C@H](O2)SC)O)O)O)[C@H](C)Cl.[Cl-]", "cid": 30644, "name": "Compound_30644", "mw": 461.45 }, { "smiles": "C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O", "cid": 30647, "name": "Compound_30647", "mw": 215.25 }, { "smiles": "C1=C(C=C(C(=C1C2=C(C(=CC(=C2)Br)Br)OP(=O)(O)O)O)Br)Br", "cid": 30652, "name": "Compound_30652", "mw": 581.77 }, { "smiles": "CC(=C)C(=O)OC(CN(C)C)CN(C)C", "cid": 30653, "name": "Compound_30653", "mw": 214.31 }, { "smiles": "CC[N+](CC)(CC)CCOC(=O)C1=CC=CC=C1C(=O)OCC[N+](CC)(CC)CC.[I-].[I-]", "cid": 30654, "name": "Compound_30654", "mw": 676.42 }, { "smiles": "C(C(C(C(Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl", "cid": 30656, "name": "Compound_30656", "mw": 368.13 }, { "smiles": "COC1=C(C2=C(CC(CC2)N)C=C1)OC", "cid": 30657, "name": "Compound_30657", "mw": 207.27 }, { "smiles": "CNC1CCC2=C(C1)C=CC(=C2OC)OC", "cid": 30658, "name": "Compound_30658", "mw": 221.3 }, { "smiles": "CN(C)C1CCC2=C(C1)C=CC(=C2OC)OC", "cid": 30659, "name": "Compound_30659", "mw": 235.33 }, { "smiles": "C[NH2+]C1=CC2=C(C=C1)C(=C(C=C2)O)O.[Cl-]", "cid": 30660, "name": "Compound_30660", "mw": 225.68 }, { "smiles": "CNC1=CC2=C(C=C1)C(=C(C=C2)O)O", "cid": 30661, "name": "Compound_30661", "mw": 189.21 }, { "smiles": "C[NH+](C)C1=CC2=C(C=C1)C(=C(C=C2)O)O.[Cl-]", "cid": 30662, "name": "Compound_30662", "mw": 239.7 }, { "smiles": "CN(C)C1=CC2=C(C=C1)C(=C(C=C2)O)O", "cid": 30663, "name": "Compound_30663", "mw": 203.24 }, { "smiles": "C[C@H]1[C@@H](O1)C", "cid": 30664, "name": "Compound_30664", "mw": 72.11 }, { "smiles": "COC1=CC=CC=C1OC2CCN(C2)CCCC(=O)C3=CC=C(C=C3)F.Cl", "cid": 30665, "name": "Compound_30665", "mw": 393.89 }, { "smiles": "COC1=CC=CC=C1OC2CCN(C2)CCCC(=O)C3=CC=C(C=C3)F", "cid": 30666, "name": "Compound_30666", "mw": 357.42 }, { "smiles": "CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl.Cl", "cid": 30667, "name": "Compound_30667", "mw": 295.6 }, { "smiles": "CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl", "cid": 30668, "name": "Compound_30668", "mw": 259.14 }, { "smiles": "CCCN(CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3CCCCC3", "cid": 30669, "name": "Compound_30669", "mw": 379.54 }, { "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)C6=CN=CC=C6)C=O)O", "cid": 30672, "name": "Compound_30672", "mw": 509.6 }, { "smiles": "C1=CC=C(C=C1)OCC2=NN=C(O2)N", "cid": 30673, "name": "Compound_30673", "mw": 191.19 }, { "smiles": "CC1=CC(=CC=C1)OCC2=NN=C(O2)N", "cid": 30674, "name": "Compound_30674", "mw": 205.22 }, { "smiles": "CC[NH+](CC)CCNC1=CC=CC=C1C2=CC=CC=C2.C(=O)(C(=O)[O-])O", "cid": 30675, "name": "Compound_30675", "mw": 358.44 }, { "smiles": "CCN(CC)CCNC1=CC=CC=C1C2=CC=CC=C2", "cid": 30676, "name": "Compound_30676", "mw": 268.4 }, { "smiles": "CCOC1=C(C=C(C=C1)CN=C(N)N)OCC", "cid": 30678, "name": "Compound_30678", "mw": 237.3 }, { "smiles": "CCCOC1=C(C=C(C=C1)CN=C(N)N)OCCC", "cid": 30680, "name": "Compound_30680", "mw": 265.36 }, { "smiles": "C1=CC2=C(C=CC(=C2O)O)C=C1[NH3+].[Cl-]", "cid": 30681, "name": "Compound_30681", "mw": 211.65 }, { "smiles": "C1=CC2=C(C=CC(=C2O)O)C=C1N", "cid": 30682, "name": "Compound_30682", "mw": 175.19 }, { "smiles": "CCOP(=O)(N=C1SCS1)OCC", "cid": 30684, "name": "Compound_30684", "mw": 241.27 }, { "smiles": "CCC1=C(C(=CC=C1)CC)NC2=NCCO2", "cid": 30685, "name": "Compound_30685", "mw": 218.3 }, { "smiles": "CC1=CC(=CC(=C1O)C)N=NC2=CC=C(C=C2)N", "cid": 30687, "name": "Compound_30687", "mw": 241.29 }, { "smiles": "CCCC(=O)NC1=CC(=CC=C1)O", "cid": 30688, "name": "Compound_30688", "mw": 179.22 }, { "smiles": "CC(C)COC(=O)N1CCN(CC1)C2=NC=NC3=CC(=C(C=C32)OC)OC", "cid": 30689, "name": "Compound_30689", "mw": 374.44 }, { "smiles": "CC(C)(COC(=O)N1CCN(CC1)C2=NC=NC3=CC(=C(C=C32)OC)OC)O", "cid": 30690, "name": "Compound_30690", "mw": 390.44 }, { "smiles": "COC1=C(C(=CC=C1)OC)NC2=NCCO2", "cid": 30691, "name": "Compound_30691", "mw": 222.24 }, { "smiles": "C1=CC=C2C(=C1)N=C(S2)SCSC#N", "cid": 30692, "name": "Compound_30692", "mw": 238.36 }, { "smiles": "CC1CC2=CC=CC=C2CC1C", "cid": 30693, "name": "Compound_30693", "mw": 160.26 }, { "smiles": "C(C(CO)O)C(C(=O)O)O", "cid": 30694, "name": "Compound_30694", "mw": 150.13 }, { "smiles": "C1=CC(=CC=C1COC2=C(C=C(C=C2)Cl)Cl)Cl", "cid": 30695, "name": "Compound_30695", "mw": 287.57 }, { "smiles": "C1=CC=C(C=C1)C=CC2=NC(=NC(=N2)C=CC3=CC=CC=C3)C=CC4=CC=CC=C4", "cid": 30696, "name": "Compound_30696", "mw": 387.49 }, { "smiles": "CC(=O)C1=CC2=C(O1)C=CC(=C2)OC", "cid": 30697, "name": "Compound_30697", "mw": 190.2 }, { "smiles": "CC1[C@H](C2C([C@H](O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CCC4=C3)O)C7=COC(=O)C=C7)C)C)OC(O2)(C)C)O", "cid": 30698, "name": "Compound_30698", "mw": 570.72 }, { "smiles": "CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O", "cid": 30699, "name": "Compound_30699", "mw": 423.47 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N=NN(C)C", "cid": 30700, "name": "Compound_30700", "mw": 221.26 }, { "smiles": "CC(C)(C)C1CCC(CC1)(C[NH2+]C)C2=CC=CC=C2.[Cl-]", "cid": 30701, "name": "Compound_30701", "mw": 295.9 }, { "smiles": "CC(C)(C)C1CCC(CC1)(CNC)C2=CC=CC=C2", "cid": 30702, "name": "Compound_30702", "mw": 259.44 }, { "smiles": "C1CCC2(CC1)CC[NH+](CC2)C3(CCCCC3)C4=CC=CC=C4.[Cl-]", "cid": 30703, "name": "Compound_30703", "mw": 347.97 }, { "smiles": "C1CCC2(CC1)CCN(CC2)C3(CCCCC3)C4=CC=CC=C4", "cid": 30704, "name": "Compound_30704", "mw": 311.51 }, { "smiles": "CC[NH+](CC)C1CCSC2=CC=CC=C2C1=O.[Cl-]", "cid": 30705, "name": "Compound_30705", "mw": 285.84 }, { "smiles": "CCN(CC)C1CCSC2=CC=CC=C2C1=O", "cid": 30706, "name": "Compound_30706", "mw": 249.38 }, { "smiles": "C1CC[NH+](CC1)CC2CCSC3=CC=CC=C3C2=O.[Cl-]", "cid": 30707, "name": "Compound_30707", "mw": 311.88 }, { "smiles": "C1CCN(CC1)CC2CCSC3=CC=CC=C3C2=O", "cid": 30708, "name": "Compound_30708", "mw": 275.42 }, { "smiles": "COP(=S)(C1=CC=CC=C1)OC2=CC(=C(C=C2Cl)Br)Cl", "cid": 30709, "name": "Compound_30709", "mw": 412.07 }, { "smiles": "CCOC1=C(C=C(C=C1)NC(=O)C)N(CCO)CCO", "cid": 30710, "name": "Compound_30710", "mw": 282.34 }, { "smiles": "CSC1=NC(C(=O)N1CN2CCOCC2)(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 30711, "name": "Compound_30711", "mw": 381.5 }, { "smiles": "C1=CC=C(C=C1)C=CC2=NC(=NC(=N2)C3=CC=CC=C3)C=CC4=CC=CC=C4", "cid": 30712, "name": "Compound_30712", "mw": 361.45 }, { "smiles": "CC1=C(C=NN1C2=NC3=CC=CC=C3N=C2)C(=O)C", "cid": 30713, "name": "Compound_30713", "mw": 252.28 }, { "smiles": "CC1=C(C=NN1C2=CC3=CC=CC=C3C=N2)C(=O)C", "cid": 30714, "name": "Compound_30714", "mw": 251.29 }, { "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+].[Fe]", "cid": 30716, "name": "Compound_30716", "mw": 392.05 }, { "smiles": "C1C2=CC=CC=C2C(=O)N3N1C(=O)C4=CC=CC=C4C3", "cid": 30717, "name": "Compound_30717", "mw": 264.28 }, { "smiles": "CCCCCCCCCCCCCC1=NCCN1", "cid": 30719, "name": "Compound_30719", "mw": 252.45 }, { "smiles": "CCC(=O)C(C(=O)OCC)C(=O)OCC", "cid": 30720, "name": "Compound_30720", "mw": 216.23 }, { "smiles": "CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)[N+](=O)[O-]", "cid": 30721, "name": "Compound_30721", "mw": 338.37 }, { "smiles": "CC1CN(C(=O)N1)N=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 30722, "name": "Compound_30722", "mw": 238.2 }, { "smiles": "C1=CC=C(C(=C1)C=O)S(=O)(=O)Cl", "cid": 30723, "name": "Compound_30723", "mw": 204.63 }, { "smiles": "C12C(C(=C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 30724, "name": "Compound_30724", "mw": 442.21 }, { "smiles": "CCCCCCC1=CC=C(C=C1)C(=O)O", "cid": 30725, "name": "Compound_30725", "mw": 206.28 }, { "smiles": "CC1=CC(=CC(=C1O)C)N=NC2=C(C=C(C=C2)N)C", "cid": 30726, "name": "Compound_30726", "mw": 255.32 }, { "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)O)C", "cid": 30729, "name": "Compound_30729", "mw": 454.5 }, { "smiles": "C[N+](C)(CCO)C[Si](C)(C)C.[I-]", "cid": 30730, "name": "Compound_30730", "mw": 303.26 }, { "smiles": "CC[Si](CC)(CC)C[N+](C)(C)CCO.[I-]", "cid": 30732, "name": "Compound_30732", "mw": 345.34 }, { "smiles": "C[NH+](CCCl)C[Si](C)(C)C.[Cl-]", "cid": 30734, "name": "Compound_30734", "mw": 216.23 }, { "smiles": "CN(CCCl)C[Si](C)(C)C", "cid": 30735, "name": "Compound_30735", "mw": 179.77 }, { "smiles": "C[N+](C)(CCCl)C[Si](C)(C)C.[I-]", "cid": 30736, "name": "Compound_30736", "mw": 321.71 }, { "smiles": "CC[Si](C)(CC)C[N+](C)(C)CCCl.[I-]", "cid": 30738, "name": "Compound_30738", "mw": 349.76 }, { "smiles": "C[N+](C)(CCI)C[Si](C)(C)C.[I-]", "cid": 30740, "name": "Compound_30740", "mw": 413.16 }, { "smiles": "CC(=O)OCC[N+](C)(C)C[Si](C)(C)C.[I-]", "cid": 30742, "name": "Compound_30742", "mw": 345.3 }, { "smiles": "C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])N=C(N)N", "cid": 30744, "name": "Compound_30744", "mw": 300.27 }, { "smiles": "CC[NH+](CCCl)CC1CCCCC1.[Cl-]", "cid": 30745, "name": "Compound_30745", "mw": 240.22 }, { "smiles": "CCN(CCCl)CC1CCCCC1", "cid": 30746, "name": "Compound_30746", "mw": 203.76 }, { "smiles": "CCCC=CC=CCCCO", "cid": 30747, "name": "Compound_30747", "mw": 154.25 }, { "smiles": "CCCCCCCC=CC=CC=O", "cid": 30748, "name": "Compound_30748", "mw": 180.29 }, { "smiles": "CC(=O)NC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N(C)C", "cid": 30749, "name": "Compound_30749", "mw": 282.35 }, { "smiles": "CC1=NC(=C(N1C)N)[N+](=O)[O-]", "cid": 30750, "name": "Compound_30750", "mw": 156.15 }, { "smiles": "C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)F)N", "cid": 30751, "name": "Compound_30751", "mw": 365.21 }, { "smiles": "C(CCSS(=O)(=O)O)CN", "cid": 30752, "name": "Compound_30752", "mw": 185.27 }, { "smiles": "C(CCCSS(=O)(=O)O)CCN", "cid": 30753, "name": "Compound_30753", "mw": 213.32 }, { "smiles": "CCNC1=NC(=NC(=N1)SC)NC(C)(C)C#N", "cid": 30754, "name": "Compound_30754", "mw": 252.35 }, { "smiles": "CC1CCCC2=C(C=CC(=C12)C)C", "cid": 30755, "name": "Compound_30755", "mw": 174.29 }, { "smiles": "CN(CC#C)C1CCCSC2=CC=CC=C12", "cid": 30757, "name": "Compound_30757", "mw": 231.36 }, { "smiles": "CN1CCN(CC1)C2CCSC3=CC=CC=C3C2=O", "cid": 30759, "name": "Compound_30759", "mw": 276.41 }, { "smiles": "C1=CC(=C(C=C1NC(=O)N=C(N)N)Cl)C#N", "cid": 30760, "name": "Compound_30760", "mw": 237.65 }, { "smiles": "C1CC(CC2(C1)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C(F)(F)F", "cid": 30761, "name": "Compound_30761", "mw": 385.44 }, { "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)OCCCN(C)C", "cid": 30762, "name": "Compound_30762", "mw": 323.31 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C", "cid": 30763, "name": "Compound_30763", "mw": 337.33 }, { "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)OC(C)CN(C)C", "cid": 30764, "name": "Compound_30764", "mw": 323.31 }, { "smiles": "CCN(CC)CC(C)OC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C", "cid": 30765, "name": "Compound_30765", "mw": 351.36 }, { "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)OCC(C)(C)N(C)C", "cid": 30766, "name": "Compound_30766", "mw": 337.33 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2N=O", "cid": 30767, "name": "Compound_30767", "mw": 157.17 }, { "smiles": "C1=CC2=C(C=C1O)C(=CN2)CC[NH3+].C(CC(=O)[O-])C(=O)O", "cid": 30769, "name": "Compound_30769", "mw": 294.31 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC4=C(C=C3)OCO4)C=CC(=C2)OC)CC(=O)O", "cid": 30770, "name": "Compound_30770", "mw": 367.36 }, { "smiles": "CC(=O)OCCC1CCCCC1", "cid": 30771, "name": "Compound_30771", "mw": 170.25 }, { "smiles": "CCOP(=O)(C1=CC=CC=C1)SCC2=CC=CC=C2", "cid": 30772, "name": "Compound_30772", "mw": 292.34 }, { "smiles": "CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N", "cid": 30773, "name": "Compound_30773", "mw": 240.7 }, { "smiles": "C(#N)C(C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O", "cid": 30774, "name": "Compound_30774", "mw": 305.38 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C(=CC(=O)O)Br", "cid": 30776, "name": "Compound_30776", "mw": 285.09 }, { "smiles": "CCC(C)C(C(=O)NC(CCC1C=CC(C=C1)N)C(=O)O)NC", "cid": 30778, "name": "Compound_30778", "mw": 323.44 }, { "smiles": "C1CC(=O)N(C1)C2=C(C(=C(C=C2I)I)OC(C3=CC=CC=C3)C(=O)O)I", "cid": 30781, "name": "Compound_30781", "mw": 689.03 }, { "smiles": "CCC(C1=C(C(=C(C=C1I)I)N2CCOCC2=O)I)C(=O)O", "cid": 30783, "name": "Compound_30783", "mw": 640.98 }, { "smiles": "C1CC(=O)N(C1)C2=C(C=C(C(=C2I)CC(=O)O)I)I", "cid": 30785, "name": "Compound_30785", "mw": 596.93 }, { "smiles": "CCC(CC1=C(C(=C(C=C1I)I)N2CCOCC2=O)I)C(=O)O", "cid": 30787, "name": "Compound_30787", "mw": 655.01 }, { "smiles": "CCC(CC1=C(C(=C(C=C1I)I)N2CCCCC2=O)I)C(=O)O", "cid": 30789, "name": "Compound_30789", "mw": 653.04 }, { "smiles": "CCC(C1=C(C(=C(C=C1I)I)N)I)C(=O)O", "cid": 30790, "name": "Compound_30790", "mw": 556.91 }, { "smiles": "CCC(C1=C(C(=C(C=C1I)I)N2CCCC2=O)I)C(=O)O", "cid": 30792, "name": "Compound_30792", "mw": 624.98 }, { "smiles": "C1COC(=O)CN1C2=C(C(=C(C=C2I)I)OC(C3=CC=CC=C3)C(=O)O)I", "cid": 30794, "name": "Compound_30794", "mw": 705.02 }, { "smiles": "C1CCN(C(=O)C1)C2=C(C(=C(C=C2I)I)OC(C3=CC=CC=C3)C(=O)O)I", "cid": 30796, "name": "Compound_30796", "mw": 703.05 }, { "smiles": "C1COCCN1CCN2C(=O)C3CC3C(=N2)C4=CC=CC=C4", "cid": 30797, "name": "Compound_30797", "mw": 299.37 }, { "smiles": "C1=CC=C(C=C1)C2(OC3=CC=CC=C3O2)CC(=O)O", "cid": 30798, "name": "Compound_30798", "mw": 256.26 }, { "smiles": "C[NH2+]C(=N)N.[Cl-]", "cid": 30799, "name": "Compound_30799", "mw": 109.56 }, { "smiles": "CCN(CC)CCSP(=O)(C)OCC", "cid": 30800, "name": "Compound_30800", "mw": 239.32 }, { "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)I)C(=O)O)I", "cid": 30801, "name": "Compound_30801", "mw": 464.04 }, { "smiles": "CC(C)C(C1=CC=CC=C1)C(C)C", "cid": 30803, "name": "Compound_30803", "mw": 176.3 }, { "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)N", "cid": 30804, "name": "Compound_30804", "mw": 237.17 }, { "smiles": "CCOC(=O)C1=CON=C1C2=CC=C(O2)[N+](=O)[O-]", "cid": 30805, "name": "Compound_30805", "mw": 252.18 }, { "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)NC", "cid": 30806, "name": "Compound_30806", "mw": 251.2 }, { "smiles": "CC1=NOC(=C1C(=O)NC)C2=CC=C(O2)[N+](=O)[O-]", "cid": 30807, "name": "Compound_30807", "mw": 251.2 }, { "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)OC3CCN(CC3)C", "cid": 30808, "name": "Compound_30808", "mw": 335.32 }, { "smiles": "CCN1CCC(C1)N2C(=O)COC3=CC=CC=C32", "cid": 30810, "name": "Compound_30810", "mw": 246.31 }, { "smiles": "C1CN(CC1N2C(=O)COC3=CC=CC=C32)CC4=CC=CC=C4", "cid": 30811, "name": "Compound_30811", "mw": 308.38 }, { "smiles": "CN1CCC(C1)N(C2=CC=CC=C2)C(=O)COC3=CC=C(C=C3)Cl", "cid": 30813, "name": "Compound_30813", "mw": 344.84 }, { "smiles": "CC1=C(C=CC(=C1)Cl)NC=NC", "cid": 30814, "name": "Compound_30814", "mw": 182.65 }, { "smiles": "CC1=C(C=CC(=C1)Cl)NC=O", "cid": 30815, "name": "Compound_30815", "mw": 169.61 }, { "smiles": "CCCCCCC(C1C(C2=C(CC(CC3=C1C(=O)OC3=O)C(C4CC=CC(=O)O4)O)C(=O)OC2=O)O)O", "cid": 30816, "name": "Compound_30816", "mw": 518.52 }, { "smiles": "CC1=CCCC(=C)CCC(C(CC1)OC2=CC3=C(C=C2)C=CC(=O)O3)(C)C(=O)O", "cid": 30817, "name": "Compound_30817", "mw": 396.48 }, { "smiles": "C1C2CC3(CC1CC(C2)(C3)Br)C(=O)O", "cid": 30818, "name": "Compound_30818", "mw": 259.14 }, { "smiles": "C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)O", "cid": 30819, "name": "Compound_30819", "mw": 261.17 }, { "smiles": "CN1CCC(C1)[NH+](C2=CC=CC=C2)C(=O)COC3=CC=CC=C3.C(=O)(C(=O)[O-])O", "cid": 30820, "name": "Compound_30820", "mw": 400.43 }, { "smiles": "CN1CCC(C1)N(C2=CC=CC=C2)C(=O)COC3=CC=CC=C3", "cid": 30821, "name": "Compound_30821", "mw": 310.4 }, { "smiles": "CN1CC(OC1=O)CCN2CCC(=CC2)C3=CC=CC=C3", "cid": 30822, "name": "Compound_30822", "mw": 286.37 }, { "smiles": "CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)OCC(CO)O", "cid": 30823, "name": "Compound_30823", "mw": 336.78 }, { "smiles": "C(C(CBr)Br)N(CC(CBr)Br)C1=NC(=NC(=N1)N)N", "cid": 30824, "name": "Compound_30824", "mw": 525.87 }, { "smiles": "C1COCC(=O)N1C2=C(C=C(C(=C2I)CC(=O)O)I)I", "cid": 30826, "name": "Compound_30826", "mw": 612.93 }, { "smiles": "CCC(CC1=C(C(=C(C=C1I)I)N2CCCC2=O)I)C(=O)O", "cid": 30828, "name": "Compound_30828", "mw": 639.01 }, { "smiles": "CCC(CNCC(CC)O)O", "cid": 30829, "name": "Compound_30829", "mw": 161.25 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[As]=O", "cid": 30830, "name": "Compound_30830", "mw": 292.13 }, { "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)C4=CC=C(C=C4)Cl", "cid": 30832, "name": "Compound_30832", "mw": 276.77 }, { "smiles": "COC1=CC=C(C=C1)C2C3=CC=CC=C3C4=CC=CC=C24", "cid": 30833, "name": "Compound_30833", "mw": 272.35 }, { "smiles": "CC1C2=CC=CC=C2C3=C1C=C(C=C3)C", "cid": 30834, "name": "Compound_30834", "mw": 194.28 }, { "smiles": "COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)OC)NCCC3=C1)OC", "cid": 30835, "name": "Compound_30835", "mw": 341.41 }, { "smiles": "CC(CC(=O)O)SCC(C(=O)O)N", "cid": 30836, "name": "Compound_30836", "mw": 207.25 }, { "smiles": "C[N+](C)(C)CCCS(=O)(=O)[O-]", "cid": 30837, "name": "Compound_30837", "mw": 181.26 }, { "smiles": "C[C@@]1(CC2=C([C@H]([C@H]1O)O)C(=C3C(=O)C=C(C(=O)C3=C2O)OC)O)O", "cid": 30839, "name": "Compound_30839", "mw": 336.3 }, { "smiles": "CC1=CC(=C2C(=C1O)C(=O)C34C5C6C(C3C(=O)C7=C(C8=C(C=C(C(=C8C(=O)C67C(C5O)C(=O)C4=C2O)O)C)O)O)O)O", "cid": 30840, "name": "Compound_30840", "mw": 574.49 }, { "smiles": "C1C[NH+](CCC1[C@@]2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4.[Cl-]", "cid": 30842, "name": "Compound_30842", "mw": 398.93 }, { "smiles": "C1CN(CCC1[C@@]2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4", "cid": 30843, "name": "Compound_30843", "mw": 362.47 }, { "smiles": "C1CN(CCC1[C@]2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4", "cid": 30844, "name": "Compound_30844", "mw": 362.47 }, { "smiles": "C1=CC=C2C(=C1)C=C(N2)C3=CC=C(C=C3)N", "cid": 30845, "name": "Compound_30845", "mw": 208.26 }, { "smiles": "CN1C2=CC=CC=C2OC1=O", "cid": 30846, "name": "Compound_30846", "mw": 149.15 }, { "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)Cl)N)Cl)O.[Cl-]", "cid": 30849, "name": "Compound_30849", "mw": 313.66 }, { "smiles": "CN(C)C1=CC=C(C=C1)C=C2C=CC3=CC(=C(C=C32)OC)OC", "cid": 30850, "name": "Compound_30850", "mw": 307.39 }, { "smiles": "CC1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)C3=CC=C(C=C3)C", "cid": 30851, "name": "Compound_30851", "mw": 295.77 }, { "smiles": "C=CC[As](=O)(C1=CC=CC=C1)O", "cid": 30852, "name": "Compound_30852", "mw": 226.11 }, { "smiles": "C1=CC=C(C=C1)[As](=O)(CCCO)O", "cid": 30853, "name": "Compound_30853", "mw": 244.12 }, { "smiles": "C1=CC=C(C=C1)C(C[As](=O)(C2=CC=CC(=C2)Cl)O)O", "cid": 30854, "name": "Compound_30854", "mw": 340.64 }, { "smiles": "CC1=NC=C(C(=C1O)CO)CSC(=O)C", "cid": 30855, "name": "Compound_30855", "mw": 227.28 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCCCCC2", "cid": 30857, "name": "Compound_30857", "mw": 293.36 }, { "smiles": "CCCP(=O)(O)OCC", "cid": 30858, "name": "Compound_30858", "mw": 152.13 }, { "smiles": "CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)SC)Cl", "cid": 30859, "name": "Compound_30859", "mw": 361.25 }, { "smiles": "C1=CC=C2C(=C1)C(C(=O)NC2=O)C(=O)NC3=CC=C(C=C3)Cl", "cid": 30860, "name": "Compound_30860", "mw": 314.73 }, { "smiles": "CN(C1=NC=NC2=C1NC=N2)N=O", "cid": 30861, "name": "Compound_30861", "mw": 178.16 }, { "smiles": "CN(C)CCOC(=O)C1=CN=CC=C1", "cid": 30862, "name": "Compound_30862", "mw": 194.23 }, { "smiles": "CCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCC.[Cl-].[Cl-]", "cid": 30863, "name": "Compound_30863", "mw": 497.72 }, { "smiles": "CCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCC.[Cl-].[Cl-]", "cid": 30865, "name": "Compound_30865", "mw": 525.78 }, { "smiles": "CCCCCCCCCOC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)OCCCCCCCCC.[Cl-].[Cl-]", "cid": 30867, "name": "Compound_30867", "mw": 557.69 }, { "smiles": "CCCCCCCCCCOC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)OCCCCCCCCCC.[Cl-].[Cl-]", "cid": 30869, "name": "Compound_30869", "mw": 585.74 }, { "smiles": "CCCCCCCCCCCCOC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)OCCCCCCCCCCCC.[Cl-].[Cl-]", "cid": 30871, "name": "Compound_30871", "mw": 641.85 }, { "smiles": "CC=CC(OC)OC", "cid": 30873, "name": "Compound_30873", "mw": 116.16 }, { "smiles": "C=CCCCCCCCCCC=C", "cid": 30874, "name": "Compound_30874", "mw": 180.33 }, { "smiles": "C=CCCCCCCCCCCC=C", "cid": 30875, "name": "Compound_30875", "mw": 194.36 }, { "smiles": "C1C2=C(CON1)C=C(C=C2)[N+](=O)[O-]", "cid": 30876, "name": "Compound_30876", "mw": 180.16 }, { "smiles": "CC(=O)N1CC2=C(CO1)C=C(C=C2)N", "cid": 30877, "name": "Compound_30877", "mw": 192.22 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)Cl.[Cl-]", "cid": 30878, "name": "Compound_30878", "mw": 332.27 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)Cl", "cid": 30879, "name": "Compound_30879", "mw": 295.81 }, { "smiles": "C1C2=C(CON1)C=C(C=C2)Cl", "cid": 30880, "name": "Compound_30880", "mw": 169.61 }, { "smiles": "CCC(=O)N1CC2=C(CO1)C=C(C=C2)Cl", "cid": 30881, "name": "Compound_30881", "mw": 225.68 }, { "smiles": "C1CC[NH+](CC1)CC[NH+]2CC3=C(CO2)C=C(C=C3)Cl.[Cl-].[Cl-]", "cid": 30882, "name": "Compound_30882", "mw": 353.72 }, { "smiles": "C1CCN(CC1)CCN2CC3=C(CO2)C=C(C=C3)Cl", "cid": 30883, "name": "Compound_30883", "mw": 280.8 }, { "smiles": "CN1CC2=C(CO1)C=CC(=C2)[N+](=O)[O-]", "cid": 30884, "name": "Compound_30884", "mw": 194.19 }, { "smiles": "CC(=O)N1CC2=C(CO1)C=CC(=C2)[N+](=O)[O-]", "cid": 30885, "name": "Compound_30885", "mw": 222.2 }, { "smiles": "C1C2=C(CON1)C=CC(=C2)Cl", "cid": 30886, "name": "Compound_30886", "mw": 169.61 }, { "smiles": "CN1CC2=C(CO1)C=CC(=C2)Cl", "cid": 30887, "name": "Compound_30887", "mw": 183.64 }, { "smiles": "CCC(=O)N1CC2=C(CO1)C=CC(=C2)Cl", "cid": 30888, "name": "Compound_30888", "mw": 225.68 }, { "smiles": "CC(C)(C)NC(C)(C)C", "cid": 30889, "name": "Compound_30889", "mw": 129.25 }, { "smiles": "C[N+](C)(C)CCOC1=CC=CC=C1.[I-]", "cid": 30890, "name": "Compound_30890", "mw": 307.18 }, { "smiles": "C1=C(C=C(C(=C1C2=C(C(=CC(=C2)Br)Br)O)O)Br)Br", "cid": 30891, "name": "Compound_30891", "mw": 501.79 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCCCCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", "cid": 30892, "name": "Compound_30892", "mw": 526.73 }, { "smiles": "CCOP(=O)(COC1=CC=CC=C1)COC2=CC=CC=C2", "cid": 30893, "name": "Compound_30893", "mw": 306.3 }, { "smiles": "CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)S(=O)(=O)C", "cid": 30894, "name": "Compound_30894", "mw": 371.46 }, { "smiles": "CC(C)CCCC(C)CCCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCCC(C)CCCC(C)C.[Br-].[Br-]", "cid": 30895, "name": "Compound_30895", "mw": 698.84 }, { "smiles": "CC1=CC=CC=C1C2=NN=C(O2)C3=CC=CC=C3C", "cid": 30897, "name": "Compound_30897", "mw": 250.3 }, { "smiles": "CC=CCC=CC=C", "cid": 30898, "name": "Compound_30898", "mw": 108.18 }, { "smiles": "C1CC2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 30899, "name": "Compound_30899", "mw": 300.83 }, { "smiles": "C1=CC(=CC=C1SC(=O)NCCCl)Cl", "cid": 30900, "name": "Compound_30900", "mw": 250.15 }, { "smiles": "CCOC(=O)CCC[N+](C)(C)C.[I-]", "cid": 30901, "name": "Compound_30901", "mw": 301.17 }, { "smiles": "COC(=O)CN1CCCC1", "cid": 30903, "name": "Compound_30903", "mw": 143.19 }, { "smiles": "CCOC(=O)CCCN(C)C", "cid": 30904, "name": "Compound_30904", "mw": 159.23 }, { "smiles": "COC(=O)CCCN1CCCC1", "cid": 30905, "name": "Compound_30905", "mw": 171.24 }, { "smiles": "C[N+](C)(C)CC(=O)OC.[I-]", "cid": 30906, "name": "Compound_30906", "mw": 259.09 }, { "smiles": "CC[N+](C)(C)CCC(=O)OCC.[I-]", "cid": 30907, "name": "Compound_30907", "mw": 301.17 }, { "smiles": "CC[N+](C)(CC)CCC(=O)OCC.[I-]", "cid": 30909, "name": "Compound_30909", "mw": 315.19 }, { "smiles": "C[N+](C)(C)CCCCC(=O)N.[Br-]", "cid": 30911, "name": "Compound_30911", "mw": 239.16 }, { "smiles": "CN(C)C(CSC(=O)N)CSC(=O)N.Cl", "cid": 30913, "name": "Compound_30913", "mw": 273.81 }, { "smiles": "CC(=O)C1=NC=CN=C1", "cid": 30914, "name": "Compound_30914", "mw": 122.13 }, { "smiles": "CC1=CN=C(C=N1)C(=O)C", "cid": 30915, "name": "Compound_30915", "mw": 136.15 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC", "cid": 30916, "name": "Compound_30916", "mw": 396.7 }, { "smiles": "CC(=O)C1(C2=CC=CC=C2CO1)CCC(C)(C)[NH+](C)C.[Cl-]", "cid": 30917, "name": "Compound_30917", "mw": 311.85 }, { "smiles": "CC(=O)C1(C2=CC=CC=C2CO1)CCC(C)(C)N(C)C", "cid": 30918, "name": "Compound_30918", "mw": 275.39 }, { "smiles": "CC(C)(CCC1(C2=CC=CC=C2CO1)C(=O)C3=CC=CC=C3)[NH+](C)C.[Cl-]", "cid": 30919, "name": "Compound_30919", "mw": 373.92 }, { "smiles": "CC(C)(CCC1(C2=CC=CC=C2CO1)C(=O)C3=CC=CC=C3)N(C)C", "cid": 30920, "name": "Compound_30920", "mw": 337.46 }, { "smiles": "CC(=O)C1(C2=CC=CC=C2C(O1)(C)C)CCC[NH2+]C.[Cl-]", "cid": 30921, "name": "Compound_30921", "mw": 297.83 }, { "smiles": "CC(=O)C1(C2=CC=CC=C2C(O1)(C)C)CCCNC", "cid": 30922, "name": "Compound_30922", "mw": 261.36 }, { "smiles": "C1=CN(C=C1)C2=CC=C(C=C2)CC(=O)O", "cid": 30923, "name": "Compound_30923", "mw": 201.22 }, { "smiles": "CC1=C(C2=C(N1)CCC2)C(=O)C", "cid": 30924, "name": "Compound_30924", "mw": 163.22 }, { "smiles": "CC(=O)C1=CNC2=C1C(=O)CCC2", "cid": 30925, "name": "Compound_30925", "mw": 177.2 }, { "smiles": "CC(=NO)N", "cid": 30926, "name": "Compound_30926", "mw": 74.08 }, { "smiles": "C(CCSS(=O)(=O)O)CN=C(N)N", "cid": 30927, "name": "Compound_30927", "mw": 227.31 }, { "smiles": "CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C.OP(=O)(O)O", "cid": 30928, "name": "Compound_30928", "mw": 437.48 }, { "smiles": "C[N+](C)(C)CCC[S+](C)C.[I-].[I-]", "cid": 30929, "name": "Compound_30929", "mw": 417.14 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2)CC(=O)O", "cid": 30931, "name": "Compound_30931", "mw": 240.26 }, { "smiles": "CC1=CC2=C(C=C1)C(=C(N2)C)C", "cid": 30932, "name": "Compound_30932", "mw": 159.23 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC(=CC=C3)S(=O)(=O)O)O", "cid": 30935, "name": "Compound_30935", "mw": 328.35 }, { "smiles": "CN(C)CCC(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N", "cid": 30936, "name": "Compound_30936", "mw": 269.39 }, { "smiles": "C1=CC=C(C=C1)CNCCC(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N", "cid": 30937, "name": "Compound_30937", "mw": 331.46 }, { "smiles": "CC1=CC=CC=C1CCC(=O)O", "cid": 30938, "name": "Compound_30938", "mw": 164.2 }, { "smiles": "C1=CC=C2C=C3C=C4C(=CC3=CC2=C1)C=CS4", "cid": 30939, "name": "Compound_30939", "mw": 234.32 }, { "smiles": "C1=CC(=CC=C1N(CCCl)CCCl)F", "cid": 30941, "name": "Compound_30941", "mw": 236.12 }, { "smiles": "CCCCC#CCC#CCCCCCC(=O)O", "cid": 30942, "name": "Compound_30942", "mw": 234.34 }, { "smiles": "CCCCCC=CCC=CCC=CCCCCO", "cid": 30943, "name": "Compound_30943", "mw": 250.43 }, { "smiles": "CC1C(NC2=CC=CC=C12)C", "cid": 30944, "name": "Compound_30944", "mw": 147.22 }, { "smiles": "CC1=CCOC1=O", "cid": 30945, "name": "Compound_30945", "mw": 98.1 }, { "smiles": "CCOC1=CC=C(C=C1)[NH2+]CCN(C)C.[Cl-]", "cid": 30946, "name": "Compound_30946", "mw": 244.77 }, { "smiles": "CCOC1=CC=C(C=C1)NCCN(C)C", "cid": 30947, "name": "Compound_30947", "mw": 208.3 }, { "smiles": "CCOC1=CC=C(C=C1)C2(CC2(Cl)Cl)C3=CC=C(C=C3)OCC", "cid": 30948, "name": "Compound_30948", "mw": 351.27 }, { "smiles": "CCCCN(CCCC)CCNC1=NC(=NO1)C2=CC=CC=C2", "cid": 30949, "name": "Compound_30949", "mw": 316.45 }, { "smiles": "CC1=NSC(=C1C(=O)OCCCN2CCN(CC2)C)Cl", "cid": 30950, "name": "Compound_30950", "mw": 317.84 }, { "smiles": "C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl", "cid": 30951, "name": "Compound_30951", "mw": 226.66 }, { "smiles": "COC1=CC2=C(C=C1)OC=C2CC[NH3+].[Cl-]", "cid": 30952, "name": "Compound_30952", "mw": 227.69 }, { "smiles": "COC1=CC2=C(C=C1)OC=C2CCN", "cid": 30953, "name": "Compound_30953", "mw": 191.23 }, { "smiles": "C[N+](C)(CCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1)CC2=CC=CC=C2.[Br-].[Br-]", "cid": 30954, "name": "Compound_30954", "mw": 570.5 }, { "smiles": "CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O", "cid": 30956, "name": "Compound_30956", "mw": 507.63 }, { "smiles": "C[C@]12CC[C@@H](C[C@H]1C[C@H]3C4(C2[C@@H](C(=O)[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)O3)O", "cid": 30957, "name": "Compound_30957", "mw": 418.49 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CNCCOC", "cid": 30958, "name": "Compound_30958", "mw": 236.31 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CNCCCOC", "cid": 30959, "name": "Compound_30959", "mw": 250.34 }, { "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)CNCCOC)C", "cid": 30960, "name": "Compound_30960", "mw": 250.34 }, { "smiles": "COC1=CC(=C(C=C1)OC)NC(=O)CCl", "cid": 30961, "name": "Compound_30961", "mw": 229.66 }, { "smiles": "CC1=NSC(=C1C(=O)OCCN(C)C)Cl", "cid": 30962, "name": "Compound_30962", "mw": 248.73 }, { "smiles": "CCN(CCOC)CC(=O)NC1=C(C=C(C=C1C)C)C", "cid": 30963, "name": "Compound_30963", "mw": 278.4 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC=C2CCCCC2", "cid": 30964, "name": "Compound_30964", "mw": 264.32 }, { "smiles": "CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)[NH+](C)C.[Cl-]", "cid": 30965, "name": "Compound_30965", "mw": 289.85 }, { "smiles": "CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C", "cid": 30966, "name": "Compound_30966", "mw": 253.39 }, { "smiles": "CC1=C(C=C(C=C1)NC(=O)NC)Cl", "cid": 30967, "name": "Compound_30967", "mw": 198.65 }, { "smiles": "CC(CC1=CC(=C(C(=C1)I)OC2=CC(=C(C=C2)[O-])I)I)(C(=O)[O-])N.[Na+].[Na+]", "cid": 30969, "name": "Compound_30969", "mw": 708.97 }, { "smiles": "CC(CC1=CC(=C(C(=C1)I)OC2=CC(=C(C=C2)O)I)I)(C(=O)O)N", "cid": 30970, "name": "Compound_30970", "mw": 665.0 }, { "smiles": "C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O.O.O.O.O.O.Cl.Cl", "cid": 30971, "name": "Compound_30971", "mw": 495.35 }, { "smiles": "C1=CC=C(C(=C1)C2N=NN=N2)NC3=CC=CC(=C3)C(F)(F)F", "cid": 30973, "name": "Compound_30973", "mw": 305.26 }, { "smiles": "C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(C4=CC=CC=C4)C5=CC=CC=C5", "cid": 30974, "name": "Compound_30974", "mw": 386.5 }, { "smiles": "CC(C(=O)O)O.C1=NC2=NC(=NC(=C2N1)N)N", "cid": 30975, "name": "Compound_30975", "mw": 240.22 }, { "smiles": "C1=NC2=NC(=NC(=C2N1)N)N", "cid": 30976, "name": "Compound_30976", "mw": 150.14 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCCOCCO", "cid": 30977, "name": "Compound_30977", "mw": 294.39 }, { "smiles": "C[C@@H]([C@@H](C1=CC=CC=C1)O)N(C)CC=CC2=CC=CC=C2.Cl", "cid": 30978, "name": "Compound_30978", "mw": 317.86 }, { "smiles": "CCCCCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2C1(C[C@@H](C3C2C[C@@H](C4=CC(=O)C=CC34C)F)O)C)C)O", "cid": 30980, "name": "Compound_30980", "mw": 490.61 }, { "smiles": "C[N+]1(C2C[C@@H](CC1C(C2)OC)OC(=O)C3=CC(=C(C=C3)OC)OC)C.[Br-]", "cid": 30981, "name": "Compound_30981", "mw": 430.34 }, { "smiles": "CN1C2CC(CC1C(C2)OC)OC(=O)C3=CC=CC=C3", "cid": 30983, "name": "Compound_30983", "mw": 275.35 }, { "smiles": "CCN(CC)CCOC(=O)C1(COC2=CC=CC=C21)C3=CC=CC=C3", "cid": 30984, "name": "Compound_30984", "mw": 339.44 }, { "smiles": "CCN(CC)CCSSCCN(CC)CC.Cl.Cl", "cid": 30985, "name": "Compound_30985", "mw": 337.43 }, { "smiles": "CCN(CC)CCSSCCN(CC)CC", "cid": 30986, "name": "Compound_30986", "mw": 264.5 }, { "smiles": "CC(=O)OC1=CC=CC=C1C(=O)[O-].C(C(=O)[O-])N.[Ca+2]", "cid": 30987, "name": "Compound_30987", "mw": 293.29 }, { "smiles": "CCCC(CC)(COC(=O)N)COC(=O)N", "cid": 30988, "name": "Compound_30988", "mw": 232.28 }, { "smiles": "CN(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)O", "cid": 30989, "name": "Compound_30989", "mw": 282.39 }, { "smiles": "C1=CC=C(C=C1)C(CN)C2=CC=C(C=C2)N", "cid": 30990, "name": "Compound_30990", "mw": 212.3 }, { "smiles": "CN(C)CCOCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl", "cid": 30992, "name": "Compound_30992", "mw": 348.9 }, { "smiles": "CCSCC(C(=O)O)N", "cid": 30993, "name": "Compound_30993", "mw": 149.22 }, { "smiles": "CC(CN(C)C)OC1=C(C=CC=C1Cl)Cl", "cid": 30994, "name": "Compound_30994", "mw": 248.15 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)Cl", "cid": 30995, "name": "Compound_30995", "mw": 345.91 }, { "smiles": "CN(C)CCCC1C2=CC=CC=C2OC3=C1C=C(C=C3)C(F)(F)F", "cid": 30996, "name": "Compound_30996", "mw": 335.37 }, { "smiles": "CC(C)C1(CC(=O)NC1)C2=CC=CC=C2", "cid": 30997, "name": "Compound_30997", "mw": 203.29 }, { "smiles": "CC(CC1=CC2=C(C=C1)C=CN2)N", "cid": 30999, "name": "Compound_30999", "mw": 174.25 }, { "smiles": "C(CCO)C[NH2+]CC[NH2+]CCCCO.[Cl-].[Cl-]", "cid": 31000, "name": "Compound_31000", "mw": 277.24 }, { "smiles": "C(CCO)CNCCNCCCCO", "cid": 31001, "name": "Compound_31001", "mw": 204.31 }, { "smiles": "CCC(COP(=O)(O)O)N", "cid": 31002, "name": "Compound_31002", "mw": 169.12 }, { "smiles": "CCCC(=O)OCC(C1=CC=CC=C1)C(=O)OC2CC3C4C(O4)C(C2)N3C", "cid": 31003, "name": "Compound_31003", "mw": 373.45 }, { "smiles": "CCNC(C)C(=O)C1=CC=C(C=C1)Cl", "cid": 31004, "name": "Compound_31004", "mw": 211.69 }, { "smiles": "CCCCCC1=CC(=C(C(=C1)OC)C2C=C(CCC2C(=C)C)C)OC", "cid": 31005, "name": "Compound_31005", "mw": 342.52 }, { "smiles": "CC(C)(C#C)NC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC", "cid": 31006, "name": "Compound_31006", "mw": 303.36 }, { "smiles": "CCCCCCCCCCCCCCNCCC(C)O.Cl", "cid": 31007, "name": "Compound_31007", "mw": 321.98 }, { "smiles": "CCCCCCCCCCCCCCNCCC(C)O", "cid": 31008, "name": "Compound_31008", "mw": 285.52 }, { "smiles": "CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3Cl)C(=O)NC(CCC(=O)[O-])C(=O)[O-])Cl.[Na+].[Na+]", "cid": 31009, "name": "Compound_31009", "mw": 567.3 }, { "smiles": "CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3Cl)C(=O)NC(CCC(=O)O)C(=O)O)Cl", "cid": 31010, "name": "Compound_31010", "mw": 523.34 }, { "smiles": "C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N.[Ag]", "cid": 31011, "name": "Compound_31011", "mw": 358.15 }, { "smiles": "CC(CC1=C(C(=C(C=C1)OC)OC)OC)N", "cid": 31012, "name": "Compound_31012", "mw": 225.29 }, { "smiles": "CC(CC1=C(C=CC(=C1OC)OC)OC)N", "cid": 31013, "name": "Compound_31013", "mw": 225.29 }, { "smiles": "CC(CC1=CC(=C(C=C1OC)OC)OC)N", "cid": 31014, "name": "Compound_31014", "mw": 225.29 }, { "smiles": "CC(CC1=C(C=C(C=C1OC)OC)OC)N", "cid": 31015, "name": "Compound_31015", "mw": 225.29 }, { "smiles": "CC(CC1=CC(=C(C(=C1)OC)OC)OC)N", "cid": 31016, "name": "Compound_31016", "mw": 225.29 }, { "smiles": "C1=CC(=CN=C1)CN.Cl.Cl", "cid": 31017, "name": "Compound_31017", "mw": 181.07 }, { "smiles": "C1=CC(=CN=C1)CN", "cid": 31018, "name": "Compound_31018", "mw": 108.14 }, { "smiles": "CN1CCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl", "cid": 31019, "name": "Compound_31019", "mw": 344.89 }, { "smiles": "CN1CCC2=C(C1)C(=CC=C2)OC", "cid": 31021, "name": "Compound_31021", "mw": 177.25 }, { "smiles": "CN1C2C[C@@H](CC1C(C2)OC)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", "cid": 31022, "name": "Compound_31022", "mw": 381.47 }, { "smiles": "C[NH+](C)CCCC1C2=CC=CC=C2NC3=C1C=C(C=C3)Cl.OP(=O)(O)[O-]", "cid": 31023, "name": "Compound_31023", "mw": 398.83 }, { "smiles": "CC1=C(N(C(=O)N1)C)C2=CC=CC=C2", "cid": 31024, "name": "Compound_31024", "mw": 188.23 }, { "smiles": "CN(C)CCO.C(CC(=O)O)C(C(=O)O)N", "cid": 31025, "name": "Compound_31025", "mw": 236.27 }, { "smiles": "CN(C)CCOC1=C(C=C(C=C1Br)N)Br", "cid": 31026, "name": "Compound_31026", "mw": 338.04 }, { "smiles": "CC1OCC(O1)CN(C)C", "cid": 31028, "name": "Compound_31028", "mw": 145.2 }, { "smiles": "CC(=O)OCC1=C(N2[C@H]([C@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O.C(CO)N", "cid": 31029, "name": "Compound_31029", "mw": 457.53 }, { "smiles": "CC(=O)OCC1=C(N2[C@H]([C@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O", "cid": 31030, "name": "Compound_31030", "mw": 396.45 }, { "smiles": "CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2C1(C[C@@H]([C@]3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)OC(=O)C)O", "cid": 31031, "name": "Compound_31031", "mw": 494.97 }, { "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NCO)C(=O)O)C", "cid": 31033, "name": "Compound_31033", "mw": 379.44 }, { "smiles": "CC(C1=CC(=CC=C1)Cl)(C(C2=CC=CC=C2)C3=CC=CC=N3)O", "cid": 31034, "name": "Compound_31034", "mw": 323.82 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC=C2)N)S(=O)(=O)N.Cl", "cid": 31035, "name": "Compound_31035", "mw": 301.76 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC=C2)N)S(=O)(=O)N", "cid": 31036, "name": "Compound_31036", "mw": 265.3 }, { "smiles": "CCC1C2CC3=C(C1(CCN2C)CC)C=C(C=C3)O", "cid": 31037, "name": "Compound_31037", "mw": 259.39 }, { "smiles": "CCCCCCCCCCCCCC1=CC=[N+](C=C1)[O-]", "cid": 31038, "name": "Compound_31038", "mw": 277.45 }, { "smiles": "C#CCCCCCCCCC(=O)O", "cid": 31039, "name": "Compound_31039", "mw": 182.26 }, { "smiles": "C(CC(=O)[O-])C(=O)C(=O)[O-].[Na+].[Na+]", "cid": 31040, "name": "Compound_31040", "mw": 190.06 }, { "smiles": "CN(C)CCC(C1CCCCC1)C2=CC=CC=C2", "cid": 31041, "name": "Compound_31041", "mw": 245.41 }, { "smiles": "CC1C2CC3=C(C1(CCN2CC=CCl)C)C=C(C=C3)O", "cid": 31042, "name": "Compound_31042", "mw": 291.82 }, { "smiles": "CN1CCCN=C1C=CC2=CC=CS2.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O", "cid": 31043, "name": "Compound_31043", "mw": 594.69 }, { "smiles": "C1=CC=C(C=C1)CN(CC(=NO)N)C2=CC=CC=C2", "cid": 31044, "name": "Compound_31044", "mw": 255.32 }, { "smiles": "CC(=O)OC(C=C)N1CC1", "cid": 31045, "name": "Compound_31045", "mw": 141.17 }, { "smiles": "C(CC(=O)C1(N=N1)NC(=O)C(CCC(=O)C2N=N2)NC(=O)CCC(C(=O)O)N)CC(=O)O", "cid": 31047, "name": "Compound_31047", "mw": 453.41 }, { "smiles": "CC12CCCC[C@@H]1CCC3C2[C@H](CC4(C3CC[C@@H]4O)C)O", "cid": 31048, "name": "Compound_31048", "mw": 292.46 }, { "smiles": "CCC(=O)OC1CC2C3CCC4=CC(=O)CCC4(C3CCC2(C1OC(=O)CC)C)C", "cid": 31049, "name": "Compound_31049", "mw": 416.56 }, { "smiles": "CCC(COC(=O)C)N", "cid": 31050, "name": "Compound_31050", "mw": 131.17 }, { "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4(C3C(=O)CC2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)C.[Na+].[Na+]", "cid": 31051, "name": "Compound_31051", "mw": 496.4 }, { "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4(C3C(=O)CC2([C@]1(C(=O)COP(=O)(O)O)O)C)C", "cid": 31052, "name": "Compound_31052", "mw": 452.44 }, { "smiles": "CC(CN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl)CN(C)C", "cid": 31053, "name": "Compound_31053", "mw": 328.89 }, { "smiles": "CCN(CC)CCN1C=NC2=CC=CC=C2C1=S", "cid": 31054, "name": "Compound_31054", "mw": 261.39 }, { "smiles": "CCCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3", "cid": 31055, "name": "Compound_31055", "mw": 338.41 }, { "smiles": "CN(C)CCN1CCC2CCCCC2C1", "cid": 31056, "name": "Compound_31056", "mw": 210.36 }, { "smiles": "CC1C(OC(=NN1C)C2=CC=C(C=C2)OC)C3=CC=CC=C3", "cid": 31057, "name": "Compound_31057", "mw": 296.37 }, { "smiles": "CN(C)CCCN1CCN(CC1)C2=CC=C(C=C2)OC.Cl.Cl", "cid": 31058, "name": "Compound_31058", "mw": 350.33 }, { "smiles": "CN(C)CCCN1CCN(CC1)C2=CC=C(C=C2)OC", "cid": 31059, "name": "Compound_31059", "mw": 277.41 }, { "smiles": "CN1CCC(CC1)OC(=O)C(OC2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)Cl", "cid": 31060, "name": "Compound_31060", "mw": 410.3 }, { "smiles": "CC1=CC2=C(C=C1)N(C3=C2CCCC3)CCC4=CN=C(C=C4)C", "cid": 31061, "name": "Compound_31061", "mw": 304.44 }, { "smiles": "CN1C2CC(CC1C(C2)OC)OC(=O)C3=CC(=C(C=C3)OC)OC", "cid": 31062, "name": "Compound_31062", "mw": 335.4 }, { "smiles": "CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)C(CC34C)OC(=O)CC)C", "cid": 31063, "name": "Compound_31063", "mw": 416.56 }, { "smiles": "C(C(C(=O)O)NC(=O)C(Cl)Cl)O", "cid": 31065, "name": "Compound_31065", "mw": 216.02 }, { "smiles": "CC(CCCC(C)(C)O)NC.C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O", "cid": 31066, "name": "Compound_31066", "mw": 369.41 }, { "smiles": "C1=C(C=C(C(=C1I)I)I)C(=O)Cl", "cid": 31067, "name": "Compound_31067", "mw": 518.26 }, { "smiles": "CCOC(=O)C(C)N(C1=CC(=C(C=C1)Cl)Cl)C(=O)C2=CC=CC=C2", "cid": 31068, "name": "Compound_31068", "mw": 366.24 }, { "smiles": "CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=CC=C43)O)OC", "cid": 31069, "name": "Compound_31069", "mw": 281.36 }, { "smiles": "CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C", "cid": 31070, "name": "Compound_31070", "mw": 303.36 }, { "smiles": "CC(=O)N(C1=CC2=C(CC3=CC=CC=C32)C=C1)O", "cid": 31071, "name": "Compound_31071", "mw": 239.27 }, { "smiles": "CCOC(=O)N1C=CN(C1=S)C", "cid": 31072, "name": "Compound_31072", "mw": 186.24 }, { "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC)C(=O)O)C", "cid": 31073, "name": "Compound_31073", "mw": 363.44 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)C3=CC=CC=C3)CCCNC.Cl", "cid": 31074, "name": "Compound_31074", "mw": 330.86 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)C3=CC=CC=C3)CCCNC", "cid": 31075, "name": "Compound_31075", "mw": 294.4 }, { "smiles": "CCC(C)([N+](=O)[O-])Cl", "cid": 31076, "name": "Compound_31076", "mw": 137.57 }, { "smiles": "B(OC(C)CC)(OC(C)CC)OC(C)CC", "cid": 31077, "name": "Compound_31077", "mw": 230.16 }, { "smiles": "B(OCCCl)(OCCCl)OCCCl", "cid": 31078, "name": "Compound_31078", "mw": 249.33 }, { "smiles": "CC(C)C1=CC=C(C=C1)C2=CC=C(C=C2)O", "cid": 31079, "name": "Compound_31079", "mw": 212.29 }, { "smiles": "CCOC1CC2CC(CC1N2C)OC(=O)C3=CC=CC=C3OC4=CC=CC=C4.Br", "cid": 31080, "name": "Compound_31080", "mw": 462.38 }, { "smiles": "CCOC1CC2CC(CC1N2C)OC(=O)C3=CC=CC=C3OC4=CC=CC=C4", "cid": 31081, "name": "Compound_31081", "mw": 381.47 }, { "smiles": "CN1C2CC(CC1C3C2O3)OC(=O)C(COC(=O)C4=CC=CC=C4)C5=CC=CC=C5", "cid": 31082, "name": "Compound_31082", "mw": 407.47 }, { "smiles": "CC1(N=C(N=C(N1COC2=CC(=C(C=C2)Cl)Cl)N)N)C.Cl", "cid": 31084, "name": "Compound_31084", "mw": 352.65 }, { "smiles": "CC1(N=C(N=C(N1COC2=CC(=C(C=C2)Cl)Cl)N)N)C", "cid": 31085, "name": "Compound_31085", "mw": 316.19 }, { "smiles": "CC1(C2CCC1(C(C2)[NH+](C)C)C)C.[Cl-]", "cid": 31086, "name": "Compound_31086", "mw": 217.78 }, { "smiles": "CC1(C2CCC1(C(C2)N(C)C)C)C", "cid": 31087, "name": "Compound_31087", "mw": 181.32 }, { "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=CC(=C(C=C3)Cl)Cl)C)C.[Cl-]", "cid": 31088, "name": "Compound_31088", "mw": 348.75 }, { "smiles": "CC1(C2CCC1(C(C2)NCC3=CC(=C(C=C3)Cl)Cl)C)C", "cid": 31089, "name": "Compound_31089", "mw": 312.28 }, { "smiles": "CCOC(=O)C1CNC2=CC=CC=C2O1", "cid": 31090, "name": "Compound_31090", "mw": 207.23 }, { "smiles": "CCC[NH2+]C(=O)C1CNC2=CC=CC=C2O1.[Cl-]", "cid": 31091, "name": "Compound_31091", "mw": 256.73 }, { "smiles": "CCCNC(=O)C1CNC2=CC=CC=C2O1", "cid": 31092, "name": "Compound_31092", "mw": 220.27 }, { "smiles": "CCCC[NH2+]C(=O)C1CNC2=CC=CC=C2O1.[Cl-]", "cid": 31093, "name": "Compound_31093", "mw": 270.76 }, { "smiles": "CCCCNC(=O)C1CNC2=CC=CC=C2O1", "cid": 31094, "name": "Compound_31094", "mw": 234.3 }, { "smiles": "C1C(OC2=CC=CC=C2N1)C(=O)[NH2+]CCC3=CC=CC=C3.[Cl-]", "cid": 31095, "name": "Compound_31095", "mw": 318.8 }, { "smiles": "C1C(OC2=CC=CC=C2N1)C(=O)NCCC3=CC=CC=C3", "cid": 31096, "name": "Compound_31096", "mw": 282.34 }, { "smiles": "CC(=O)N(C1=CC=CC2=C1CC3=CC=CC=C32)O", "cid": 31097, "name": "Compound_31097", "mw": 239.27 }, { "smiles": "CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]", "cid": 31098, "name": "Compound_31098", "mw": 412.37 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)N=CN(C)C", "cid": 31099, "name": "Compound_31099", "mw": 221.26 }, { "smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O.CS(=O)(=O)O", "cid": 31100, "name": "Compound_31100", "mw": 750.71 }, { "smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O", "cid": 31101, "name": "Compound_31101", "mw": 654.61 }, { "smiles": "C[Te]C1=CC=CC=C1C(=O)O", "cid": 31102, "name": "Compound_31102", "mw": 263.75 }, { "smiles": "CC(C)CC(=O)NCC[N+]1=CNC2=CC=CC=C21.C(=O)(C(=O)[O-])O", "cid": 31105, "name": "Compound_31105", "mw": 335.36 }, { "smiles": "CC(C)CC(=O)NCC[N+]1=CNC2=CC=CC=C21.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 31107, "name": "Compound_31107", "mw": 474.43 }, { "smiles": "CN(C)CCCNC1=C(C(=O)C2=CC=CC=C2C1=O)Cl", "cid": 31108, "name": "Compound_31108", "mw": 292.77 }, { "smiles": "CCC(C)NC1=C(C(=O)C2=CC=CC=C2C1=O)Cl", "cid": 31109, "name": "Compound_31109", "mw": 263.72 }, { "smiles": "CCCCC(C(=O)O)OC1=C(C=C(C(=C1I)N(CC2=CC=CC=C2)C(=O)C)I)I", "cid": 31110, "name": "Compound_31110", "mw": 733.12 }, { "smiles": "CCCCC(C(=O)O)OC1=C(C=C(C(=C1I)N(CC)C(=O)CCC)I)I", "cid": 31111, "name": "Compound_31111", "mw": 699.11 }, { "smiles": "CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O", "cid": 31113, "name": "Compound_31113", "mw": 308.38 }, { "smiles": "CCC(=C(C)C)C(=O)C", "cid": 31114, "name": "Compound_31114", "mw": 126.2 }, { "smiles": "CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.CS(=O)(=O)O", "cid": 31115, "name": "Compound_31115", "mw": 705.83 }, { "smiles": "CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C", "cid": 31116, "name": "Compound_31116", "mw": 609.73 }, { "smiles": "CC1CN(CC2C1(OC3=C(C2)C4=CC=CC=C4C=C3)O)C", "cid": 31117, "name": "Compound_31117", "mw": 283.37 }, { "smiles": "C1COCCN1CCCNC2=C(C(=O)C3=CC=CC=C3C2=O)Cl", "cid": 31118, "name": "Compound_31118", "mw": 334.8 }, { "smiles": "C1=CC2=C(C=C1Cl)C(=NO)C3=C2C=CC(=C3)Cl", "cid": 31119, "name": "Compound_31119", "mw": 264.11 }, { "smiles": "C1C2=C(C3=C(S1)C=CC(=C3)F)NC4=CC=CC=C24", "cid": 31120, "name": "Compound_31120", "mw": 255.32 }, { "smiles": "C1=C(C=C(C(=C1Cl)NC(=O)CCl)Cl)Cl", "cid": 31122, "name": "Compound_31122", "mw": 272.95 }, { "smiles": "COC1=CC=C(C=C1)NC(=O)CCl", "cid": 31123, "name": "Compound_31123", "mw": 199.64 }, { "smiles": "CC(=O)NC1=CC(=C(C=C1)C#N)Cl", "cid": 31124, "name": "Compound_31124", "mw": 194.62 }, { "smiles": "CC(=O)[C@]1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34)Cl)C)OC(=O)C", "cid": 31125, "name": "Compound_31125", "mw": 390.91 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)CC(=N)N", "cid": 31126, "name": "Compound_31126", "mw": 184.24 }, { "smiles": "CCCCC[NH2+]C(=O)C1CNC2=CC=CC=C2O1.[Cl-]", "cid": 31127, "name": "Compound_31127", "mw": 284.79 }, { "smiles": "CCCCCNC(=O)C1CNC2=CC=CC=C2O1", "cid": 31128, "name": "Compound_31128", "mw": 248.33 }, { "smiles": "C1COCCN1CCNC(=O)C2CNC3=CC=CC=C3O2", "cid": 31129, "name": "Compound_31129", "mw": 291.35 }, { "smiles": "CCCCCCCC(C)CCCCCCC", "cid": 31131, "name": "Compound_31131", "mw": 226.45 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Bi+3]", "cid": 31132, "name": "Compound_31132", "mw": 386.11 }, { "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCSC3=CC=C(C=C3)Cl)OC)OC.[Cl-]", "cid": 31133, "name": "Compound_31133", "mw": 414.4 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCSC3=CC=C(C=C3)Cl)OC)OC", "cid": 31134, "name": "Compound_31134", "mw": 377.94 }, { "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCS(=O)(=O)C3=CC(=C(C=C3)Cl)Cl)OC)OC.[Cl-]", "cid": 31135, "name": "Compound_31135", "mw": 480.84 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCS(=O)(=O)C3=CC(=C(C=C3)Cl)Cl)OC)OC", "cid": 31136, "name": "Compound_31136", "mw": 444.38 }, { "smiles": "C1=CC(=C(C(=C1Br)Br)Br)Br", "cid": 31137, "name": "Compound_31137", "mw": 393.7 }, { "smiles": "CCCC(=O)C=C(C)C", "cid": 31138, "name": "Compound_31138", "mw": 126.2 }, { "smiles": "CCCC(=CC(=O)C)C", "cid": 31139, "name": "Compound_31139", "mw": 126.2 }, { "smiles": "CCC=C(C)C(=O)CC", "cid": 31140, "name": "Compound_31140", "mw": 126.2 }, { "smiles": "CC1(C2CCC1(C(C2)[NH2+]C)C)C.[Cl-]", "cid": 31141, "name": "Compound_31141", "mw": 203.76 }, { "smiles": "CC1(C2CCC1(C(C2)NC)C)C", "cid": 31142, "name": "Compound_31142", "mw": 167.3 }, { "smiles": "CCC[C@@H](C)C1(C(=O)NC(=O)NC1=O)CC=C", "cid": 31143, "name": "Compound_31143", "mw": 238.29 }, { "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCS(=O)C3=CC(=C(C=C3)Cl)Cl)OC)OC.[Cl-]", "cid": 31144, "name": "Compound_31144", "mw": 464.84 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCS(=O)C3=CC(=C(C=C3)Cl)Cl)OC)OC", "cid": 31145, "name": "Compound_31145", "mw": 428.38 }, { "smiles": "CCCCCCCCCCCC[N+](C)(CCO)CCO.[Cl-]", "cid": 31146, "name": "Compound_31146", "mw": 323.95 }, { "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)NCC(=O)CSP(=S)(OC)OC", "cid": 31148, "name": "Compound_31148", "mw": 391.45 }, { "smiles": "CNC1=CC2=CC(=CC(=C2C=C1)O)S(=O)(=O)O", "cid": 31153, "name": "Compound_31153", "mw": 253.28 }, { "smiles": "C(CNC(=O)CCl)CNC(=O)CCl", "cid": 31154, "name": "Compound_31154", "mw": 227.09 }, { "smiles": "CC1=CC=CC=C1CC#N", "cid": 31155, "name": "Compound_31155", "mw": 131.18 }, { "smiles": "C1CCC2C(C1)CC3=CC=CC=C3N2C(=O)N", "cid": 31156, "name": "Compound_31156", "mw": 230.31 }, { "smiles": "CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)C(F)(F)F)C3=CC=CC=C3", "cid": 31157, "name": "Compound_31157", "mw": 334.3 }, { "smiles": "CC(=NC1=CC=C(C=C1)Cl)NC2=CC=C(C=C2)Cl", "cid": 31158, "name": "Compound_31158", "mw": 279.17 }, { "smiles": "C1=CC=C(C(=C1)CCC(=O)N)O", "cid": 31159, "name": "Compound_31159", "mw": 165.19 }, { "smiles": "CC(CCC1=CC=CC=C1)N", "cid": 31160, "name": "Compound_31160", "mw": 149.24 }, { "smiles": "COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O", "cid": 31161, "name": "Compound_31161", "mw": 316.26 }, { "smiles": "C1CSC(O1)C2=CC=C(C=C2)Cl", "cid": 31162, "name": "Compound_31162", "mw": 200.69 }, { "smiles": "C1=CC=C(C=C1)N=CC2=CNC3=CC=CC=C32", "cid": 31163, "name": "Compound_31163", "mw": 220.28 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C=NC3=CC=C(C=C3)F", "cid": 31164, "name": "Compound_31164", "mw": 238.26 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C=NC3=CC=C(C=C3)Cl", "cid": 31165, "name": "Compound_31165", "mw": 254.72 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C=NC3=CC(=C(C=C3)Cl)Cl", "cid": 31166, "name": "Compound_31166", "mw": 289.16 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C=NC3=CC=CC(=C3)C(F)(F)F", "cid": 31167, "name": "Compound_31167", "mw": 288.27 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C=NC3=NC=CS3", "cid": 31168, "name": "Compound_31168", "mw": 227.29 }, { "smiles": "CCCC1CCNCC1", "cid": 31169, "name": "Compound_31169", "mw": 127.23 }, { "smiles": "COC1=C(C=C2C(NCCC2=C1)CCCCC3C4=CC(=C(C=C4CCN3)OC)OC)OC", "cid": 31172, "name": "Compound_31172", "mw": 440.58 }, { "smiles": "C(=C(C#N)Cl)Cl", "cid": 31173, "name": "Compound_31173", "mw": 121.95 }, { "smiles": "CCCCC(C(=O)O)SSC(CCCC)C(=O)O", "cid": 31174, "name": "Compound_31174", "mw": 294.44 }, { "smiles": "CC1(C(C1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C4CCCC4)C", "cid": 31175, "name": "Compound_31175", "mw": 364.49 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)N=CC=C2", "cid": 31176, "name": "Compound_31176", "mw": 186.21 }, { "smiles": "CS(=O)(=O)C(S(=O)(=O)C)(Cl)Cl", "cid": 31177, "name": "Compound_31177", "mw": 241.12 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)C3=CC=CC=C3S2", "cid": 31178, "name": "Compound_31178", "mw": 226.3 }, { "smiles": "CC(CCC=C(C)C)N", "cid": 31179, "name": "Compound_31179", "mw": 127.23 }, { "smiles": "CCCCCCC(C1C(C2=C(CC(CC3=C1C(=O)OC3O)C(C4CC=CC(=O)O4)O)C(=O)OC2=O)O)O", "cid": 31181, "name": "Compound_31181", "mw": 520.53 }, { "smiles": "C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)CCC(F)(F)F)(C)CCC(F)(F)F)(C)CCC(F)(F)F)(C)C)C", "cid": 31182, "name": "Compound_31182", "mw": 616.85 }, { "smiles": "CN(C)CCOC(=O)CCN1CC1", "cid": 31183, "name": "Compound_31183", "mw": 186.25 }, { "smiles": "C#CCOC(=O)CCN1CC1", "cid": 31184, "name": "Compound_31184", "mw": 153.18 }, { "smiles": "CC(=O)OC1=C(C=C(C=C1)C2=CC=C(C=C2)F)C(=O)O", "cid": 31185, "name": "Compound_31185", "mw": 274.25 }, { "smiles": "C1=CC2=C(C=CC3=C2C(=C1)C4=C3C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]", "cid": 31186, "name": "Compound_31186", "mw": 292.25 }, { "smiles": "CCOC(=O)N1C(=O)C2=CC=CC=C2C1=O", "cid": 31187, "name": "Compound_31187", "mw": 219.2 }, { "smiles": "CCC1=CC2=C(CCCC2)C=C1", "cid": 31189, "name": "Compound_31189", "mw": 160.26 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=CC(=C(C=C2Cl)Cl)Cl", "cid": 31190, "name": "Compound_31190", "mw": 318.54 }, { "smiles": "CCCC(=O)NC(=O)C", "cid": 31191, "name": "Compound_31191", "mw": 129.16 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCBr", "cid": 31194, "name": "Compound_31194", "mw": 290.07 }, { "smiles": "C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl.[Na+].[Na+]", "cid": 31195, "name": "Compound_31195", "mw": 288.86 }, { "smiles": "CC(CC1(C(=O)NC(=O)N(C1=O)C)CC=C)Br", "cid": 31196, "name": "Compound_31196", "mw": 303.16 }, { "smiles": "C1=CC=C(C=C1)CSCC[NH3+].[Cl-]", "cid": 31197, "name": "Compound_31197", "mw": 203.74 }, { "smiles": "C1=CC=C(C=C1)CSCCN", "cid": 31198, "name": "Compound_31198", "mw": 167.28 }, { "smiles": "COC(=O)CC(=CC(=O)OC)OP(=O)(OC)OC", "cid": 31199, "name": "Compound_31199", "mw": 282.19 }, { "smiles": "CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]", "cid": 31200, "name": "Compound_31200", "mw": 277.24 }, { "smiles": "CC1(CC(=CC(=O)C1)OC(=O)N(C)C)C", "cid": 31201, "name": "Compound_31201", "mw": 211.26 }, { "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]", "cid": 31202, "name": "Compound_31202", "mw": 396.1 }, { "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]", "cid": 31204, "name": "Compound_31204", "mw": 424.16 }, { "smiles": "CC(=O)NC1=CC(=CC=C1)[N+](=O)[O-]", "cid": 31206, "name": "Compound_31206", "mw": 180.16 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC", "cid": 31207, "name": "Compound_31207", "mw": 885.45 }, { "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)O", "cid": 31208, "name": "Compound_31208", "mw": 185.23 }, { "smiles": "CCCCCC(=CC1=CC=CC=C1)C=O", "cid": 31209, "name": "Compound_31209", "mw": 202.3 }, { "smiles": "CCCCOC(=O)CC1=CC=CC=C1", "cid": 31210, "name": "Compound_31210", "mw": 192.26 }, { "smiles": "CC(=O)CCC1=CC(=C(C=C1)O)OC", "cid": 31211, "name": "Compound_31211", "mw": 194.23 }, { "smiles": "C1=CC(=CC(=C1)NC(=O)NN)C(=O)N", "cid": 31212, "name": "Compound_31212", "mw": 194.19 }, { "smiles": "C1CNCCN1.C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O.[Ca+2]", "cid": 31213, "name": "Compound_31213", "mw": 416.44 }, { "smiles": "CCOC(OCC)OCC", "cid": 31214, "name": "Compound_31214", "mw": 148.2 }, { "smiles": "CCOP(OCC)OCC", "cid": 31215, "name": "Compound_31215", "mw": 166.16 }, { "smiles": "B(CCCC)(CCCC)CCCC", "cid": 31216, "name": "Compound_31216", "mw": 182.16 }, { "smiles": "C1C(O1)COC2=CC=CC=C2", "cid": 31217, "name": "Compound_31217", "mw": 150.18 }, { "smiles": "CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC", "cid": 31218, "name": "Compound_31218", "mw": 426.68 }, { "smiles": "CCC(=O)OCC1=CC=CC=C1", "cid": 31219, "name": "Compound_31219", "mw": 164.2 }, { "smiles": "CC(C(=O)O)O.C1=CC=C(C=C1)[Hg]", "cid": 31220, "name": "Compound_31220", "mw": 367.77 }, { "smiles": "C1=CC=C(C=C1)NNC2=CC=CC=C2", "cid": 31222, "name": "Compound_31222", "mw": 184.24 }, { "smiles": "CC(C)COC(=O)C=CC1=CC=CC=C1", "cid": 31223, "name": "Compound_31223", "mw": 204.27 }, { "smiles": "C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=CC=C2", "cid": 31224, "name": "Compound_31224", "mw": 264.32 }, { "smiles": "CCC(=O)OCCC1=CC=CC=C1", "cid": 31225, "name": "Compound_31225", "mw": 178.23 }, { "smiles": "CC(=O)OCCCC1=CC=CC=C1", "cid": 31226, "name": "Compound_31226", "mw": 178.23 }, { "smiles": "CC(C)CCOCC1=CC=CC=C1", "cid": 31227, "name": "Compound_31227", "mw": 178.28 }, { "smiles": "CC(=O)O.CC(=O)O.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2", "cid": 31228, "name": "Compound_31228", "mw": 360.45 }, { "smiles": "CC(=O)OC1=CC=CC=C1", "cid": 31229, "name": "Compound_31229", "mw": 136.15 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)N", "cid": 31230, "name": "Compound_31230", "mw": 150.18 }, { "smiles": "CC(=O)CC1=CC=C(C=C1)OC", "cid": 31231, "name": "Compound_31231", "mw": 164.2 }, { "smiles": "CCC1=CN=C(C=C1)CCOC(=O)C=C", "cid": 31232, "name": "Compound_31232", "mw": 205.26 }, { "smiles": "CCCCOC1=CC=C(C=C1)O", "cid": 31233, "name": "Compound_31233", "mw": 166.22 }, { "smiles": "C1=CC=C(C=C1)CCCO", "cid": 31234, "name": "Compound_31234", "mw": 136.19 }, { "smiles": "C1=CC=C(C=C1)NCCO", "cid": 31235, "name": "Compound_31235", "mw": 137.18 }, { "smiles": "C1=CC=C(C=C1)OCCO", "cid": 31236, "name": "Compound_31236", "mw": 138.17 }, { "smiles": "CCCCCCCCCCCCC1=CC=CC=C1", "cid": 31237, "name": "Compound_31237", "mw": 246.44 }, { "smiles": "CCCCCCCCCCCCCC1=CC=CC=C1", "cid": 31238, "name": "Compound_31238", "mw": 260.46 }, { "smiles": "CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-]", "cid": 31239, "name": "Compound_31239", "mw": 339.99 }, { "smiles": "CCCCC(CC)CCl", "cid": 31240, "name": "Compound_31240", "mw": 148.68 }, { "smiles": "CCCCC(CC)C=O", "cid": 31241, "name": "Compound_31241", "mw": 128.21 }, { "smiles": "CCC1=CC=C(C=C1)O", "cid": 31242, "name": "Compound_31242", "mw": 122.17 }, { "smiles": "CSC1=CC=C(C=C1)Cl", "cid": 31243, "name": "Compound_31243", "mw": 158.65 }, { "smiles": "COC1=CC=C(C=C1)C=O", "cid": 31244, "name": "Compound_31244", "mw": 136.15 }, { "smiles": "CCCC(C)C=O", "cid": 31245, "name": "Compound_31245", "mw": 100.16 }, { "smiles": "CCCC(=O)CCC", "cid": 31246, "name": "Compound_31246", "mw": 114.19 }, { "smiles": "CCCC(=O)OC=C", "cid": 31247, "name": "Compound_31247", "mw": 114.14 }, { "smiles": "C(CC(=O)OOC(=O)CCC(=O)O)C(=O)O", "cid": 31248, "name": "Compound_31248", "mw": 234.16 }, { "smiles": "CCOC(=O)CCC(=O)OCC", "cid": 31249, "name": "Compound_31249", "mw": 174.2 }, { "smiles": "CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC", "cid": 31250, "name": "Compound_31250", "mw": 514.86 }, { "smiles": "CCCCCCCCC(=O)OCC", "cid": 31251, "name": "Compound_31251", "mw": 186.29 }, { "smiles": "CC1=CN=C(C=N1)C", "cid": 31252, "name": "Compound_31252", "mw": 108.14 }, { "smiles": "CC(=CCCC(=C)C=C)C", "cid": 31253, "name": "Compound_31253", "mw": 136.24 }, { "smiles": "CNC=O", "cid": 31254, "name": "Compound_31254", "mw": 59.07 }, { "smiles": "C[N+](C)(C)CCO.[OH-]", "cid": 31255, "name": "Compound_31255", "mw": 121.18 }, { "smiles": "CC(=O)CC(C)(C)O", "cid": 31256, "name": "Compound_31256", "mw": 116.16 }, { "smiles": "C(C(=O)O)S(=O)(=O)O", "cid": 31257, "name": "Compound_31257", "mw": 140.12 }, { "smiles": "CC(C)CC(C)(C)CO", "cid": 31258, "name": "Compound_31258", "mw": 130.23 }, { "smiles": "CC(=CC(C)(C)C)CC(C)(C)C", "cid": 31259, "name": "Compound_31259", "mw": 168.32 }, { "smiles": "CC(C)CCO", "cid": 31260, "name": "Compound_31260", "mw": 88.15 }, { "smiles": "CC(=O)CC(=O)C", "cid": 31261, "name": "Compound_31261", "mw": 100.12 }, { "smiles": "C1=CC(=CC(=C1)N=C=O)N=C=O", "cid": 31262, "name": "Compound_31262", "mw": 160.13 }, { "smiles": "CCC(=O)OC(=O)CC", "cid": 31263, "name": "Compound_31263", "mw": 130.14 }, { "smiles": "CC1OC(OC(O1)C)C", "cid": 31264, "name": "Compound_31264", "mw": 132.16 }, { "smiles": "CCCCCC(=O)OCC", "cid": 31265, "name": "Compound_31265", "mw": 144.21 }, { "smiles": "CCCCCC(=O)OCC=C", "cid": 31266, "name": "Compound_31266", "mw": 156.22 }, { "smiles": "C1CCCCOC(=O)CCCCCC=CCCC1", "cid": 31267, "name": "Compound_31267", "mw": 252.4 }, { "smiles": "C1CCNC1", "cid": 31268, "name": "Compound_31268", "mw": 71.12 }, { "smiles": "C(=O)(N)N=NC(=O)N", "cid": 31269, "name": "Compound_31269", "mw": 116.08 }, { "smiles": "CCCCCCCCCCCCCC=C[C@H]([C@H](CO)N)O", "cid": 31270, "name": "Compound_31270", "mw": 299.5 }, { "smiles": "CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC", "cid": 31271, "name": "Compound_31271", "mw": 370.57 }, { "smiles": "CCCCOC(=O)C", "cid": 31272, "name": "Compound_31272", "mw": 116.16 }, { "smiles": "COCC[Hg+].[Cl-]", "cid": 31273, "name": "Compound_31273", "mw": 295.13 }, { "smiles": "C1COCCO1", "cid": 31275, "name": "Compound_31275", "mw": 88.11 }, { "smiles": "CC(C)CCOC(=O)C", "cid": 31276, "name": "Compound_31276", "mw": 130.19 }, { "smiles": "C(C(=O)O)SCC(=O)O", "cid": 31277, "name": "Compound_31277", "mw": 150.16 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCC", "cid": 31278, "name": "Compound_31278", "mw": 340.59 }, { "smiles": "C=CCNCC=C", "cid": 31279, "name": "Compound_31279", "mw": 97.16 }, { "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CC.[Br-]", "cid": 31280, "name": "Compound_31280", "mw": 378.48 }, { "smiles": "C(COC(=O)Cl)OC(=O)Cl", "cid": 31282, "name": "Compound_31282", "mw": 186.98 }, { "smiles": "CCCCCCCCCCCCCC(=O)OCC", "cid": 31283, "name": "Compound_31283", "mw": 256.43 }, { "smiles": "CCCCCCCCCCCCCC(=O)OC", "cid": 31284, "name": "Compound_31284", "mw": 242.4 }, { "smiles": "CCCCCCCC=C", "cid": 31285, "name": "Compound_31285", "mw": 126.24 }, { "smiles": "CCCCCCCC#N", "cid": 31286, "name": "Compound_31286", "mw": 125.22 }, { "smiles": "CCCCOCCOCC(C)O", "cid": 31287, "name": "Compound_31287", "mw": 176.26 }, { "smiles": "CCCCOCCOCCOC(=O)C", "cid": 31288, "name": "Compound_31288", "mw": 204.27 }, { "smiles": "CCCCCCCCC=O", "cid": 31289, "name": "Compound_31289", "mw": 142.24 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC[N+](C)(C)C", "cid": 31290, "name": "Compound_31290", "mw": 568.03 }, { "smiles": "CCCCCCCCCCCCCC=O", "cid": 31291, "name": "Compound_31291", "mw": 212.38 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)N", "cid": 31292, "name": "Compound_31292", "mw": 283.5 }, { "smiles": "C(=O)(N)N.OO", "cid": 31294, "name": "Compound_31294", "mw": 94.07 }, { "smiles": "C(=O)(N)N.[N+](=O)(O)[O-]", "cid": 31295, "name": "Compound_31295", "mw": 123.07 }, { "smiles": "C(Cl)(Br)Br", "cid": 31296, "name": "Compound_31296", "mw": 208.28 }, { "smiles": "CS(=O)(=O)Cl", "cid": 31297, "name": "Compound_31297", "mw": 114.55 }, { "smiles": "C(O)[P+](CO)(CO)CO.[Cl-]", "cid": 31298, "name": "Compound_31298", "mw": 190.56 }, { "smiles": "C[Si](C=C)(Cl)Cl", "cid": 31299, "name": "Compound_31299", "mw": 141.07 }, { "smiles": "C(C(F)(F)F)(F)Br", "cid": 31300, "name": "Compound_31300", "mw": 180.93 }, { "smiles": "C(C(F)(F)Br)(F)(F)Br", "cid": 31301, "name": "Compound_31301", "mw": 259.82 }, { "smiles": "CC1(C(CCC1(C)C(=O)O)C(=O)NCC(C[Hg])OC)C", "cid": 31303, "name": "Compound_31303", "mw": 470.94 }, { "smiles": "CC(=C)[C@@H]1C2[C@@H]3[C@@]4([C@](C1C(=O)O2)(CC5[C@]4(O5)C(=O)O3)O)C.C[C@@]12[C@H]3C4[C@H](C([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O", "cid": 31304, "name": "Compound_31304", "mw": 602.59 }, { "smiles": "CC(=C)[C@@H]1C2[C@@H]3[C@@]4([C@](C1C(=O)O2)(CC5[C@]4(O5)C(=O)O3)O)C", "cid": 31306, "name": "Compound_31306", "mw": 292.29 }, { "smiles": "C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O", "cid": 31307, "name": "Compound_31307", "mw": 394.44 }, { "smiles": "CCC(C)C(=O)O[C@H]1[C@@H](C2C(CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)C4[C@@]1(C5[C@@H]([C@@H](C6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)C(C)(C(C)O)O)C)C)OC(=O)O)OC(=O)C)O)O", "cid": 31308, "name": "Compound_31308", "mw": 809.95 }, { "smiles": "C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4(C5CCC6[C@]7([C@]5(C[C@]4(C3CN2C1)O)O[C@@]6([C@@H](CC7)O)O)C)O)O)O)(C)O", "cid": 31309, "name": "Compound_31309", "mw": 509.64 }, { "smiles": "C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](O[C@@H]([C@H]([C@H]2O)O)O[C@H]3CC[C@@]4([C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5CCC4=C3)O)C7=COC(=O)C=C7)C)C)CO)O)O)O", "cid": 31310, "name": "Compound_31310", "mw": 692.8 }, { "smiles": "CC12CC(C3C(C1CCC2(C(=O)COP(=O)([O-])[O-])O)CCC4=CC(=O)C=CC34C)O.[Na+].[Na+]", "cid": 31311, "name": "Compound_31311", "mw": 484.39 }, { "smiles": "CCN(CC)CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O.Cl", "cid": 31312, "name": "Compound_31312", "mw": 512.09 }, { "smiles": "C1=CC=C2C(=C1)C(C(=O)N2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O", "cid": 31315, "name": "Compound_31315", "mw": 317.34 }, { "smiles": "CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O", "cid": 31316, "name": "Compound_31316", "mw": 430.54 }, { "smiles": "CN1CC[C@]23[C@@H]4[C@@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)O", "cid": 31317, "name": "Compound_31317", "mw": 301.39 }, { "smiles": "CCC=C(C)C1(C(=O)NC(=O)NC1=O)CC", "cid": 31319, "name": "Compound_31319", "mw": 224.26 }, { "smiles": "CCN(C1=NN=CS1)P(=O)(N2CC2)N3CC3", "cid": 31321, "name": "Compound_31321", "mw": 259.27 }, { "smiles": "CC[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CC.[Br-]", "cid": 31322, "name": "Compound_31322", "mw": 448.4 }, { "smiles": "C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CS3", "cid": 31325, "name": "Compound_31325", "mw": 258.3 }, { "smiles": "CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C", "cid": 31326, "name": "Compound_31326", "mw": 378.51 }, { "smiles": "C[C@@]12CCC3C(C1)(CC2=C)[C@H](C4C35C=C[C@@H]([C@@]4(C(=O)O5)C)O)C(=O)O", "cid": 31328, "name": "Compound_31328", "mw": 344.41 }, { "smiles": "CN1CC[C@@]23CCCC[C@@H]2[C@H]1CC4=C3C=C(C=C4)OC", "cid": 31329, "name": "Compound_31329", "mw": 271.4 }, { "smiles": "CN1CC[C@@]23CCCC[C@@H]2[C@H]1CC4=C3C=C(C=C4)O", "cid": 31330, "name": "Compound_31330", "mw": 257.38 }, { "smiles": "CC(CC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C", "cid": 31331, "name": "Compound_31331", "mw": 278.4 }, { "smiles": "CC(C)C1CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)OCC(COC(=O)C4(CCCC5(C4CCC6=CC(CCC65)C(C)C)C)C)OC(=O)C7(CCCC8(C7CCC9=CC(CCC98)C(C)C)C)C)C", "cid": 31333, "name": "Compound_31333", "mw": 951.47 }, { "smiles": "CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.[I-]", "cid": 31334, "name": "Compound_31334", "mw": 445.43 }, { "smiles": "CC1(C(=O)N(C(=O)N1Cl)Br)C", "cid": 31335, "name": "Compound_31335", "mw": 241.47 }, { "smiles": "CC1CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC", "cid": 31336, "name": "Compound_31336", "mw": 352.77 }, { "smiles": "C(C(CO)(CO)[N+](=O)[O-])O", "cid": 31337, "name": "Compound_31337", "mw": 151.12 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCC2=CC=C(C=C2)N)C3=CC=CC=C3.Cl.Cl", "cid": 31338, "name": "Compound_31338", "mw": 425.4 }, { "smiles": "CC(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(COC(=O)C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C", "cid": 31339, "name": "Compound_31339", "mw": 846.92 }, { "smiles": "CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C", "cid": 31340, "name": "Compound_31340", "mw": 678.59 }, { "smiles": "C1C=CCC2C1C3CC=CCC3(O2)C=O", "cid": 31341, "name": "Compound_31341", "mw": 204.27 }, { "smiles": "C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1", "cid": 31342, "name": "Compound_31342", "mw": 413.65 }, { "smiles": "CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC", "cid": 31343, "name": "Compound_31343", "mw": 327.53 }, { "smiles": "CC(C)(CO)CO", "cid": 31344, "name": "Compound_31344", "mw": 104.15 }, { "smiles": "C(S(=O)(=O)O)I", "cid": 31346, "name": "Compound_31346", "mw": 222.0 }, { "smiles": "C1CCS(=O)(=O)C1", "cid": 31347, "name": "Compound_31347", "mw": 120.17 }, { "smiles": "CC(=O)C(CCC#N)(CCC#N)CCC#N", "cid": 31349, "name": "Compound_31349", "mw": 217.27 }, { "smiles": "CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCC", "cid": 31350, "name": "Compound_31350", "mw": 512.77 }, { "smiles": "CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC", "cid": 31351, "name": "Compound_31351", "mw": 554.85 }, { "smiles": "C(C(CO)(CO)COCC(CO)(CO)CO)O", "cid": 31352, "name": "Compound_31352", "mw": 254.28 }, { "smiles": "CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1)C", "cid": 31353, "name": "Compound_31353", "mw": 258.36 }, { "smiles": "CCOP(=S)(OCC)OCC", "cid": 31354, "name": "Compound_31354", "mw": 198.22 }, { "smiles": "CC(C)COP(=O)(OCC(C)C)OCC(C)C", "cid": 31355, "name": "Compound_31355", "mw": 266.32 }, { "smiles": "C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br", "cid": 31356, "name": "Compound_31356", "mw": 697.61 }, { "smiles": "CCCCOP(=O)(OCCCC)OCCCC", "cid": 31357, "name": "Compound_31357", "mw": 266.32 }, { "smiles": "CC1(CC(=O)CC(=O)C1)C", "cid": 31358, "name": "Compound_31358", "mw": 140.18 }, { "smiles": "C(C(CCl)O)S(=O)(=O)O", "cid": 31360, "name": "Compound_31360", "mw": 174.6 }, { "smiles": "CCOC(C)(C)OCC", "cid": 31361, "name": "Compound_31361", "mw": 132.2 }, { "smiles": "CC(C)CC(C)(C#CC(C)(CC(C)C)O)O", "cid": 31362, "name": "Compound_31362", "mw": 226.36 }, { "smiles": "CCCCC(CC)COS(=O)(=O)O", "cid": 31364, "name": "Compound_31364", "mw": 210.29 }, { "smiles": "CCCC1C(O1)(CC)C(=O)N", "cid": 31365, "name": "Compound_31365", "mw": 157.21 }, { "smiles": "C(CO)C(CCO)OP(=O)([O-])[O-].C(C(COP(=O)([O-])[O-])O)O.[Ca+2].[Ca+2]", "cid": 31366, "name": "Compound_31366", "mw": 448.32 }, { "smiles": "CC(=C)C#N", "cid": 31368, "name": "Compound_31368", "mw": 67.09 }, { "smiles": "C=CC(=C)Cl", "cid": 31369, "name": "Compound_31369", "mw": 88.54 }, { "smiles": "CC(CCl)O", "cid": 31370, "name": "Compound_31370", "mw": 94.54 }, { "smiles": "C(=C(Cl)Cl)(Cl)Cl", "cid": 31373, "name": "Compound_31373", "mw": 165.83 }, { "smiles": "CC(=O)N(C)C", "cid": 31374, "name": "Compound_31374", "mw": 87.12 }, { "smiles": "C(=O)(C(F)(F)Cl)C(F)(F)Cl", "cid": 31376, "name": "Compound_31376", "mw": 198.93 }, { "smiles": "CC(C)C1=CC2=CCC3[C@@](C2CC1)(CCC[C@@]3(C)C(=O)OC)C", "cid": 31377, "name": "Compound_31377", "mw": 316.48 }, { "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F", "cid": 31378, "name": "Compound_31378", "mw": 380.46 }, { "smiles": "CC1=C(C(C[C@@H](C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=C[C@H]2C(=CC(CC2(C)C)O)C)C)C", "cid": 31380, "name": "Compound_31380", "mw": 568.89 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)NCl", "cid": 31382, "name": "Compound_31382", "mw": 191.64 }, { "smiles": "CCCCN(CCCC)S(=O)(=O)C1=CC=C(C=C1)Cl", "cid": 31385, "name": "Compound_31385", "mw": 303.86 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2", "cid": 31386, "name": "Compound_31386", "mw": 218.28 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NCl", "cid": 31388, "name": "Compound_31388", "mw": 205.67 }, { "smiles": "C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-].[Na+]", "cid": 31389, "name": "Compound_31389", "mw": 225.16 }, { "smiles": "C1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N", "cid": 31390, "name": "Compound_31390", "mw": 248.31 }, { "smiles": "C1=CC(=CC=C1O)S(=O)(=O)[O-].C1=CC(=CC=C1O)S(=O)(=O)[O-].[Zn+2]", "cid": 31391, "name": "Compound_31391", "mw": 411.73 }, { "smiles": "C1=CC(=CC=C1O)S(=O)(=O)[O-].C1=CC(=CC=C1O)S(=O)(=O)[O-].[Ca+2]", "cid": 31392, "name": "Compound_31392", "mw": 386.42 }, { "smiles": "C(C(OC(CC(Cl)(Cl)Cl)Cl)Cl)C(Cl)(Cl)Cl", "cid": 31393, "name": "Compound_31393", "mw": 377.74 }, { "smiles": "CC(C(=O)O)O.[Ag]", "cid": 31395, "name": "Compound_31395", "mw": 197.95 }, { "smiles": "C1CC(=O)N(C1=O)Cl", "cid": 31398, "name": "Compound_31398", "mw": 133.53 }, { "smiles": "CC(=O)NS(=O)(=O)C1=C(C=CC(=C1)N)S(=O)(=O)C2=CC=C(C=C2)N", "cid": 31400, "name": "Compound_31400", "mw": 369.42 }, { "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C", "cid": 31401, "name": "Compound_31401", "mw": 392.58 }, { "smiles": "CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C", "cid": 31402, "name": "Compound_31402", "mw": 318.5 }, { "smiles": "CC(=O)C1CCC2[C@@]1(CCC3C2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C", "cid": 31403, "name": "Compound_31403", "mw": 318.5 }, { "smiles": "CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C", "cid": 31404, "name": "Compound_31404", "mw": 220.36 }, { "smiles": "CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O", "cid": 31405, "name": "Compound_31405", "mw": 206.33 }, { "smiles": "C[C@H]1[C@@]([C@H]([C@@H](O1)OC2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O", "cid": 31406, "name": "Compound_31406", "mw": 583.6 }, { "smiles": "CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Ca+2]", "cid": 31407, "name": "Compound_31407", "mw": 883.23 }, { "smiles": "CC1(C2CC=C(C1C2)CCO)C", "cid": 31408, "name": "Compound_31408", "mw": 166.26 }, { "smiles": "COC1=C2C3=C(C=CC4=C3C(=C1)C5=CC=CC=C5C4=O)C6=C7C2=C(C=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)OC", "cid": 31410, "name": "Compound_31410", "mw": 516.55 }, { "smiles": "CN1CCC2=CC3=C(C(=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3", "cid": 31411, "name": "Compound_31411", "mw": 413.43 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=CC=CC=C65)C2=O", "cid": 31412, "name": "Compound_31412", "mw": 332.36 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)C(=O)O)[N+](=O)[O-]", "cid": 31413, "name": "Compound_31413", "mw": 297.22 }, { "smiles": "C1=CC=C2C(=C1)C3=CC4=C5C6=C(C=CC(=C36)C2=O)C=C7C5=C(C=C4)C(=O)C8=CC=CC=C87", "cid": 31414, "name": "Compound_31414", "mw": 406.44 }, { "smiles": "COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC", "cid": 31415, "name": "Compound_31415", "mw": 327.38 }, { "smiles": "CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC=C(C=C4)C)C(=O)C5=CC=CC=C5C3=O", "cid": 31416, "name": "Compound_31416", "mw": 418.5 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C=CC=C4NC5=CC=CC6=C5C(=O)C7=C(C6=O)C=CC=C7NC(=O)C8=CC=CC=C8", "cid": 31417, "name": "Compound_31417", "mw": 667.68 }, { "smiles": "CNC1=C2C(=C(C=C1)Br)C(=O)C3=CC=CC=C3C2=O", "cid": 31418, "name": "Compound_31418", "mw": 316.15 }, { "smiles": "C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)O)N)O", "cid": 31419, "name": "Compound_31419", "mw": 270.24 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)N)N", "cid": 31420, "name": "Compound_31420", "mw": 238.25 }, { "smiles": "C1=CC2=C(C(=C1)Cl)C(=O)C3=C(C=CC(=C3C2=O)[N+](=O)[O-])Cl", "cid": 31421, "name": "Compound_31421", "mw": 322.1 }, { "smiles": "C1=CC(=C2C(=CC=C(C2=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O", "cid": 31422, "name": "Compound_31422", "mw": 304.21 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2", "cid": 31423, "name": "Compound_31423", "mw": 202.26 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=C(S2)C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5SC(=N6)C7=CC=CC=C7", "cid": 31425, "name": "Compound_31425", "mw": 474.57 }, { "smiles": "CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-]", "cid": 31426, "name": "Compound_31426", "mw": 267.24 }, { "smiles": "COCC[Hg+].O[Si](O)(O)[O-]", "cid": 31427, "name": "Compound_31427", "mw": 354.78 }, { "smiles": "C=CCCCCCCCCCSC(=N)N.I", "cid": 31429, "name": "Compound_31429", "mw": 356.32 }, { "smiles": "C=CCCCCCCCCCSC(=N)N", "cid": 31430, "name": "Compound_31430", "mw": 228.41 }, { "smiles": "C=CCOC1CC2CC1CC2OCC=C", "cid": 31431, "name": "Compound_31431", "mw": 208.3 }, { "smiles": "CC(C)(C)C(=O)C(Cl)Cl", "cid": 31432, "name": "Compound_31432", "mw": 169.05 }, { "smiles": "CCC(C(C1=CC=CC=C1)O)O", "cid": 31433, "name": "Compound_31433", "mw": 166.22 }, { "smiles": "C1[C@H]2CC3CC1CC(C2)NC3=O", "cid": 31434, "name": "Compound_31434", "mw": 165.24 }, { "smiles": "COP(=O)(SC)SC", "cid": 31435, "name": "Compound_31435", "mw": 172.21 }, { "smiles": "C1C2CC(C1C=C2)C=C(C#N)C#N", "cid": 31446, "name": "Compound_31446", "mw": 170.21 }, { "smiles": "CCCCC1=CN=C(C=C1)C(=O)N", "cid": 31447, "name": "Compound_31447", "mw": 178.23 }, { "smiles": "CC1CC(OC(O1)C=C)(C)C", "cid": 31448, "name": "Compound_31448", "mw": 156.22 }, { "smiles": "CC(C)C1OCC(CO1)(COC)C(C)C", "cid": 31450, "name": "Compound_31450", "mw": 216.32 }, { "smiles": "CC(C)C1OCC(CO1)(C)COC(C)C", "cid": 31451, "name": "Compound_31451", "mw": 216.32 }, { "smiles": "CCC1(COC(OC1)C)C(C)OC", "cid": 31452, "name": "Compound_31452", "mw": 188.27 }, { "smiles": "CC(C)C1(COC(OC1)C2=CC=CC=C2)C(C)OC", "cid": 31453, "name": "Compound_31453", "mw": 264.37 }, { "smiles": "CC1OCC(CO1)(CC=C)C(C)OC", "cid": 31455, "name": "Compound_31455", "mw": 200.28 }, { "smiles": "CCCOC(C)C1(COC(OC1)C)CC=C", "cid": 31458, "name": "Compound_31458", "mw": 228.33 }, { "smiles": "CCCOC(C)C1(COC(OC1)C(C)C)CC=C", "cid": 31459, "name": "Compound_31459", "mw": 256.39 }, { "smiles": "CC1OCC(CO1)(C)CCOC", "cid": 31460, "name": "Compound_31460", "mw": 174.24 }, { "smiles": "CC1OCC(CO1)(CCOC)C(C)C", "cid": 31461, "name": "Compound_31461", "mw": 202.29 }, { "smiles": "CCOCCC1(COC(OC1)C(C)C)C", "cid": 31462, "name": "Compound_31462", "mw": 216.32 }, { "smiles": "CCC1COC(OC1)C(C)C", "cid": 31463, "name": "Compound_31463", "mw": 158.24 }, { "smiles": "CCCC1COC(OC1)C", "cid": 31464, "name": "Compound_31464", "mw": 144.21 }, { "smiles": "CCCCCCC1COC(OC1)C", "cid": 31465, "name": "Compound_31465", "mw": 186.29 }, { "smiles": "CCCCCCC1COC(OC1)C(C)C", "cid": 31466, "name": "Compound_31466", "mw": 214.35 }, { "smiles": "CCCC1(COC(OC1)C)COC", "cid": 31467, "name": "Compound_31467", "mw": 188.27 }, { "smiles": "CC1OCC(CO1)(COC)C(C)C", "cid": 31468, "name": "Compound_31468", "mw": 188.27 }, { "smiles": "CCCC1(COC(OC1)C(C)C)COC", "cid": 31469, "name": "Compound_31469", "mw": 216.32 }, { "smiles": "C1CCN(CC1)CCCC2C3=CC=CC=C3CCC4=CC=CC=C24", "cid": 31470, "name": "Compound_31470", "mw": 319.49 }, { "smiles": "CN(C)C(=S)SCSC(=S)N(C)C", "cid": 31471, "name": "Compound_31471", "mw": 254.47 }, { "smiles": "CC(C)CCOCC(CN1CCOCC1)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC.Cl", "cid": 31472, "name": "Compound_31472", "mw": 461.98 }, { "smiles": "CC(C)CCOCC(CN1CCOCC1)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 31473, "name": "Compound_31473", "mw": 425.52 }, { "smiles": "CC1=CC2=C(C=C1)N=C(N2)C=CC3=NC4=C(N3CCCl)C=C(C=C4)C", "cid": 31474, "name": "Compound_31474", "mw": 350.85 }, { "smiles": "C1=CC(=CC=C1OC2=C(C=C(C=C2)NC(=O)C3=C(C(=CC(=C3)I)I)O)Cl)Cl", "cid": 31475, "name": "Compound_31475", "mw": 626.01 }, { "smiles": "CC1(C2CCC1(C(=O)C2NCC(=O)N(C)C)C)C", "cid": 31476, "name": "Compound_31476", "mw": 252.36 }, { "smiles": "CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O", "cid": 31477, "name": "Compound_31477", "mw": 309.41 }, { "smiles": "COC1=CC=C(C=C1)OC(CO)C(C2=CC(=C(C=C2)OC)OC)O", "cid": 31478, "name": "Compound_31478", "mw": 334.37 }, { "smiles": "C[NH+](C)CCC1=C2C=CC=CC2=CC3=CC=CC=C31.[Cl-]", "cid": 31479, "name": "Compound_31479", "mw": 285.82 }, { "smiles": "CN(C)CCC1=C2C=CC=CC2=CC3=CC=CC=C31", "cid": 31480, "name": "Compound_31480", "mw": 249.36 }, { "smiles": "CCC1=CN(C2=CC=CC=C21)CC3=NCC[NH2+]3.[Cl-]", "cid": 31481, "name": "Compound_31481", "mw": 263.77 }, { "smiles": "CCC1=CN(C2=CC=CC=C21)CC3=NCCN3", "cid": 31482, "name": "Compound_31482", "mw": 227.31 }, { "smiles": "CCCCOC1=C(C=CC=C1OC)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 31483, "name": "Compound_31483", "mw": 359.89 }, { "smiles": "CCCCOC1=C(C=CC=C1OC)C(=O)OCCN(CC)CC", "cid": 31484, "name": "Compound_31484", "mw": 323.43 }, { "smiles": "CCCC[NH2+]CCOC(=O)C1=C(C(=CC=C1)OC)OCCCC.[Cl-]", "cid": 31485, "name": "Compound_31485", "mw": 359.89 }, { "smiles": "CCCCNCCOC(=O)C1=C(C(=CC=C1)OC)OCCCC", "cid": 31486, "name": "Compound_31486", "mw": 323.43 }, { "smiles": "CCOC1=C(C=CC=C1OC)C(=O)OCC[NH+]2CCOCC2.[Cl-]", "cid": 31487, "name": "Compound_31487", "mw": 345.82 }, { "smiles": "CCOC1=C(C=CC=C1OC)C(=O)OCCN2CCOCC2", "cid": 31488, "name": "Compound_31488", "mw": 309.36 }, { "smiles": "CCONC(=O)C1C(SC2N1C(=O)C2NC(=O)CC3=CC=CC=C3)(C)C", "cid": 31489, "name": "Compound_31489", "mw": 377.47 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)C(C(=N)N)O", "cid": 31491, "name": "Compound_31491", "mw": 194.19 }, { "smiles": "CC1C(=NC(O1)C)C", "cid": 31492, "name": "Compound_31492", "mw": 113.16 }, { "smiles": "CCC1=CC(=CC=C1)C(=O)C", "cid": 31493, "name": "Compound_31493", "mw": 148.2 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2", "cid": 31494, "name": "Compound_31494", "mw": 240.26 }, { "smiles": "CN1C2=CC=CC=C2[N+](=N1)C.[I-]", "cid": 31495, "name": "Compound_31495", "mw": 275.09 }, { "smiles": "COC1=CC=C(C=C1)N(CC2CO2)CC3CO3", "cid": 31497, "name": "Compound_31497", "mw": 235.28 }, { "smiles": "CCOC(=O)C(CSSCC(C(=O)OCC)[NH3+])[NH3+].[Cl-].[Cl-]", "cid": 31498, "name": "Compound_31498", "mw": 369.34 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)NS(=O)(=O)C(F)F", "cid": 31501, "name": "Compound_31501", "mw": 311.31 }, { "smiles": "CNC1=C2C=CC=CC2=NC3=CC=CC=C31", "cid": 31503, "name": "Compound_31503", "mw": 208.26 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=CC=C3NC(=O)C", "cid": 31504, "name": "Compound_31504", "mw": 280.33 }, { "smiles": "C1=CC=[N+](C=C1)C2=CC=NC=C2.[Cl-]", "cid": 31505, "name": "Compound_31505", "mw": 192.65 }, { "smiles": "CC(=O)NNC1=NN=CC2=CC=CC=C21", "cid": 31507, "name": "Compound_31507", "mw": 202.22 }, { "smiles": "CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC=CC=C3", "cid": 31508, "name": "Compound_31508", "mw": 278.36 }, { "smiles": "CCC1=C(NC2=C1C(=O)C(CC2)CN3CCCCC3)C", "cid": 31509, "name": "Compound_31509", "mw": 274.41 }, { "smiles": "C1CCC(CC1)[Sn](=O)C2CCCCC2", "cid": 31510, "name": "Compound_31510", "mw": 301.02 }, { "smiles": "C1CCC(CC1)[Sn](=O)O", "cid": 31511, "name": "Compound_31511", "mw": 234.87 }, { "smiles": "C[NH2+]CC(C1=CC(=C(C(=C1)OC)O)OC)O.[Cl-]", "cid": 31512, "name": "Compound_31512", "mw": 263.72 }, { "smiles": "CNCC(C1=CC(=C(C(=C1)OC)O)OC)O", "cid": 31513, "name": "Compound_31513", "mw": 227.26 }, { "smiles": "CCC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C", "cid": 31514, "name": "Compound_31514", "mw": 237.25 }, { "smiles": "C(COP(=O)(N)N(CCCl)CCCl)C(=O)O", "cid": 31515, "name": "Compound_31515", "mw": 293.09 }, { "smiles": "CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C(C)(C)C", "cid": 31516, "name": "Compound_31516", "mw": 265.31 }, { "smiles": "CC1=C2C(=C(C=C1)OC(=O)NC)OC(O2)(C)C", "cid": 31517, "name": "Compound_31517", "mw": 237.25 }, { "smiles": "CC1OC2=C(O1)C(=CC=C2)OC(=O)NC", "cid": 31518, "name": "Compound_31518", "mw": 209.2 }, { "smiles": "CNC(=O)OC1=CC=CC2=C1OCO2", "cid": 31519, "name": "Compound_31519", "mw": 195.17 }, { "smiles": "CC1(OC2=C(O1)C(=CC=C2)OC(=O)NCC#C)C", "cid": 31520, "name": "Compound_31520", "mw": 247.25 }, { "smiles": "CC1(OC2=C(O1)C(=CC=C2)OC(=O)NCC=C)C", "cid": 31521, "name": "Compound_31521", "mw": 249.27 }, { "smiles": "CC1(OC2=C(O1)C(=CC=C2)OC(=O)N(C)C)C", "cid": 31522, "name": "Compound_31522", "mw": 237.25 }, { "smiles": "CC(C[NH+]1CCCC12CCCCC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Br-]", "cid": 31523, "name": "Compound_31523", "mw": 444.46 }, { "smiles": "CC(CN1CCCC12CCCCC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", "cid": 31524, "name": "Compound_31524", "mw": 363.55 }, { "smiles": "CC1(C2=CC=CC=C2N=C(O1)N)C", "cid": 31525, "name": "Compound_31525", "mw": 176.22 }, { "smiles": "CCS(=O)(=O)C1=CC2=C(C=C1)N(C3=CC=CC=C3C(=O)N2CCN(C)C)C", "cid": 31527, "name": "Compound_31527", "mw": 387.51 }, { "smiles": "CCC(C)(C#C)OC", "cid": 31528, "name": "Compound_31528", "mw": 112.17 }, { "smiles": "CC(C)(C)C=CC(C)(C)C", "cid": 31529, "name": "Compound_31529", "mw": 140.27 }, { "smiles": "CCCCCCCC1=NCCN1", "cid": 31530, "name": "Compound_31530", "mw": 168.28 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=C(C=CC3=N2)O", "cid": 31532, "name": "Compound_31532", "mw": 195.22 }, { "smiles": "C1CCN(CC1)C2=C3C=CC=NC3=C4C(=C2)C(=O)C5=CC=CC=C5C4=O", "cid": 31533, "name": "Compound_31533", "mw": 342.4 }, { "smiles": "C1COCCN1C2=C3C=CC=NC3=C4C(=C2)C(=O)C5=CC=CC=C5C4=O", "cid": 31534, "name": "Compound_31534", "mw": 344.37 }, { "smiles": "CCOC(=O)NS(=O)(=O)C1=CC=CC(=C1)[N+](=O)[O-]", "cid": 31535, "name": "Compound_31535", "mw": 274.25 }, { "smiles": "CC(C)[NH2+]CC(CC1=CC=CC2=CC=CC=C21)O.[Cl-]", "cid": 31536, "name": "Compound_31536", "mw": 279.81 }, { "smiles": "CC(C)NCC(CC1=CC=CC2=CC=CC=C21)O", "cid": 31537, "name": "Compound_31537", "mw": 243.35 }, { "smiles": "CC(C)(C)[NH2+]CC(CC1=CC=CC2=CC=CC=C21)O.[Cl-]", "cid": 31538, "name": "Compound_31538", "mw": 293.84 }, { "smiles": "CC(C)(C)NCC(CC1=CC=CC2=CC=CC=C21)O", "cid": 31539, "name": "Compound_31539", "mw": 257.38 }, { "smiles": "CC(C)[NH2+]CC(CCC1=CC=CC=C1)O.[Cl-]", "cid": 31540, "name": "Compound_31540", "mw": 243.78 }, { "smiles": "CC(C)NCC(CCC1=CC=CC=C1)O", "cid": 31541, "name": "Compound_31541", "mw": 207.32 }, { "smiles": "CC(C)(C)[NH2+]CC(CCC1=CC=CC=C1)O.[Cl-]", "cid": 31542, "name": "Compound_31542", "mw": 257.81 }, { "smiles": "CC(C)(C)NCC(CCC1=CC=CC=C1)O", "cid": 31543, "name": "Compound_31543", "mw": 221.34 }, { "smiles": "CCCCC=CC1CC1C=C", "cid": 31544, "name": "Compound_31544", "mw": 150.26 }, { "smiles": "CC1CCC(C2=C1C=CC(=C2)C)C", "cid": 31545, "name": "Compound_31545", "mw": 174.29 }, { "smiles": "CCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](C(C)C)C(C)C.[Cl-]", "cid": 31546, "name": "Compound_31546", "mw": 405.03 }, { "smiles": "CCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(C(C)C)C(C)C", "cid": 31547, "name": "Compound_31547", "mw": 368.57 }, { "smiles": "COC[Si](OC)(OC)OC", "cid": 31548, "name": "Compound_31548", "mw": 166.25 }, { "smiles": "CC(=O)O[C@H]1[C@@H](CN[C@H]1CC2=CC=C(C=C2)OC)O", "cid": 31549, "name": "Compound_31549", "mw": 265.31 }, { "smiles": "CNC(=O)SC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 31550, "name": "Compound_31550", "mw": 212.23 }, { "smiles": "COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O", "cid": 31553, "name": "Compound_31553", "mw": 482.44 }, { "smiles": "C1C(OC(=O)C2=CC=CC=C2O1)CO", "cid": 31554, "name": "Compound_31554", "mw": 194.19 }, { "smiles": "CCCCCC1C2=CC(=C(C=C2CC[NH2+]1)OC)OC.[Cl-]", "cid": 31555, "name": "Compound_31555", "mw": 299.84 }, { "smiles": "CCCCCC1C2=CC(=C(C=C2CCN1)OC)OC", "cid": 31556, "name": "Compound_31556", "mw": 263.38 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)[NH2+]C3=CC=CC=N3.[Cl-]", "cid": 31558, "name": "Compound_31558", "mw": 324.81 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)NC3=CC=CC=N3", "cid": 31559, "name": "Compound_31559", "mw": 288.35 }, { "smiles": "CC(C)(SCCN)SCCN", "cid": 31560, "name": "Compound_31560", "mw": 194.37 }, { "smiles": "C(CSC(C(=O)O)SCC[NH3+])[NH3+].[Cl-].[Cl-]", "cid": 31561, "name": "Compound_31561", "mw": 283.25 }, { "smiles": "C(CSC(C(=O)O)SCCN)N", "cid": 31562, "name": "Compound_31562", "mw": 210.32 }, { "smiles": "C(CSC(SCC[NH3+])SCC[NH3+])[NH3+].[Cl-].[Cl-].[Cl-]", "cid": 31563, "name": "Compound_31563", "mw": 350.83 }, { "smiles": "C(CSC(SCCN)SCCN)N", "cid": 31564, "name": "Compound_31564", "mw": 241.45 }, { "smiles": "CCOC(=O)C(C(=O)OCC)(SCC[NH3+])SCC[NH3+].[Cl-].[Cl-]", "cid": 31565, "name": "Compound_31565", "mw": 383.36 }, { "smiles": "CCOC(=O)C(C(=O)OCC)(SCCN)SCCN", "cid": 31566, "name": "Compound_31566", "mw": 310.44 }, { "smiles": "CC(C)OP(=O)(OC(C)C)SC", "cid": 31567, "name": "Compound_31567", "mw": 212.25 }, { "smiles": "CCCCCC(=O)OCCS", "cid": 31568, "name": "Compound_31568", "mw": 176.28 }, { "smiles": "C[N+](C)(C)CC(=O)NC1=CC=CC=C1.[I-]", "cid": 31569, "name": "Compound_31569", "mw": 320.17 }, { "smiles": "C1CSC([NH2+]1)C(=O)C2=CC=CC=C2.[Cl-]", "cid": 31571, "name": "Compound_31571", "mw": 229.73 }, { "smiles": "C1CSC(N1)C(=O)C2=CC=CC=C2", "cid": 31572, "name": "Compound_31572", "mw": 193.27 }, { "smiles": "CCNC1=NC(=NC(=N1)SC)NC(C)C(C)C", "cid": 31573, "name": "Compound_31573", "mw": 255.39 }, { "smiles": "CCOP(=S)(OCC)OC1=CC=C(C=C1)C(=NOC(=O)NC)C", "cid": 31574, "name": "Compound_31574", "mw": 360.37 }, { "smiles": "CCCOCCN1C=CC2=CC=CC=C21", "cid": 31575, "name": "Compound_31575", "mw": 203.28 }, { "smiles": "CC(N1C=CC2=CC=CC=C21)OC", "cid": 31576, "name": "Compound_31576", "mw": 175.23 }, { "smiles": "C1=CC(=CC(=C1)S)N", "cid": 31577, "name": "Compound_31577", "mw": 125.2 }, { "smiles": "CC1=CC2=C(C=C1)SC=C2CC[NH2+]C.[Cl-]", "cid": 31578, "name": "Compound_31578", "mw": 241.79 }, { "smiles": "CC1=CC2=C(C=C1)SC=C2CCNC", "cid": 31579, "name": "Compound_31579", "mw": 205.33 }, { "smiles": "C[NH2+]CCC1=CSC2=C1C=C(C=C2)Br.[Cl-]", "cid": 31580, "name": "Compound_31580", "mw": 306.66 }, { "smiles": "CNCCC1=CSC2=C1C=C(C=C2)Br", "cid": 31581, "name": "Compound_31581", "mw": 270.19 }, { "smiles": "C[NH+](C)CCC1=CSC2=C1C=C(C=C2)Br.[Cl-]", "cid": 31582, "name": "Compound_31582", "mw": 320.68 }, { "smiles": "CN(C)CCC1=CSC2=C1C=C(C=C2)Br", "cid": 31583, "name": "Compound_31583", "mw": 284.22 }, { "smiles": "C(CSCSCC[NH3+])[NH3+].[Cl-].[Cl-]", "cid": 31584, "name": "Compound_31584", "mw": 239.24 }, { "smiles": "C(CSCSCCN)N", "cid": 31585, "name": "Compound_31585", "mw": 166.31 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)CC6=CC=C(C=C6)N(CCCl)CCCl", "cid": 31586, "name": "Compound_31586", "mw": 788.68 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCS(=O)C3=CC=C(C=C3)Cl)OC)OC", "cid": 31588, "name": "Compound_31588", "mw": 393.94 }, { "smiles": "CCCN(CCC)C=CC=CC=[N+](CCC)CCC.[O-]Cl(=O)(=O)=O", "cid": 31589, "name": "Compound_31589", "mw": 364.91 }, { "smiles": "CCC(CC)C1=CC=C(C=C1)C", "cid": 31591, "name": "Compound_31591", "mw": 162.28 }, { "smiles": "CCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCC", "cid": 31592, "name": "Compound_31592", "mw": 478.89 }, { "smiles": "C1=CC=C(C=C1)CNC(=O)CN2C=CN=C2[N+](=O)[O-]", "cid": 31593, "name": "Compound_31593", "mw": 260.25 }, { "smiles": "C1=CC(=C(C=C1N)[N+](=O)[O-])CO", "cid": 31594, "name": "Compound_31594", "mw": 168.15 }, { "smiles": "CCOC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C3=CC=CO3", "cid": 31595, "name": "Compound_31595", "mw": 318.24 }, { "smiles": "CCOC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C3=CC=C(O3)[N+](=O)[O-]", "cid": 31596, "name": "Compound_31596", "mw": 363.24 }, { "smiles": "CCCOC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C", "cid": 31597, "name": "Compound_31597", "mw": 280.24 }, { "smiles": "CCCCOC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C", "cid": 31598, "name": "Compound_31598", "mw": 294.26 }, { "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)OC(C)(C)C", "cid": 31599, "name": "Compound_31599", "mw": 294.26 }, { "smiles": "CCN(CC)CCSC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C", "cid": 31600, "name": "Compound_31600", "mw": 353.4 }, { "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)N(C)C", "cid": 31601, "name": "Compound_31601", "mw": 265.22 }, { "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)NN(C)C", "cid": 31602, "name": "Compound_31602", "mw": 280.24 }, { "smiles": "CC1=NOC(=C1C(=O)OC)C2=CC=C(O2)[N+](=O)[O-]", "cid": 31603, "name": "Compound_31603", "mw": 252.18 }, { "smiles": "CCOC(=O)C1=C(ON=C1C)C2=CC=C(O2)[N+](=O)[O-]", "cid": 31604, "name": "Compound_31604", "mw": 266.21 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(ON=C1C)C2=CC=C(O2)[N+](=O)[O-]", "cid": 31605, "name": "Compound_31605", "mw": 337.33 }, { "smiles": "CC1=NOC(=C1C(=O)N)C2=CC=C(O2)[N+](=O)[O-]", "cid": 31606, "name": "Compound_31606", "mw": 237.17 }, { "smiles": "CC1=NOC(=C1C(=O)N(C)C)C2=CC=C(O2)[N+](=O)[O-]", "cid": 31607, "name": "Compound_31607", "mw": 265.23 }, { "smiles": "CC1=CC=C(C=C1)C(C)OC(=O)C2=CC=CC=C2C(=O)O", "cid": 31609, "name": "Compound_31609", "mw": 284.31 }, { "smiles": "CC1=C(C(=CC=C1)C)O[C@@H]2C[C@H]2[NH3+].[Cl-]", "cid": 31610, "name": "Compound_31610", "mw": 213.71 }, { "smiles": "CC(C)C=CCl", "cid": 31612, "name": "Compound_31612", "mw": 104.58 }, { "smiles": "CC(CCl)C(C)Cl", "cid": 31613, "name": "Compound_31613", "mw": 141.04 }, { "smiles": "CCSCCSC1=NC2=CC=CC=C2N1", "cid": 31614, "name": "Compound_31614", "mw": 238.38 }, { "smiles": "CC(C(F)(F)F)OC(=O)C(=C)C#N", "cid": 31615, "name": "Compound_31615", "mw": 193.12 }, { "smiles": "CC(=O)C1=CC(=C(C=C1)OCCC[NH+]2CCC(C2)OC3=CC=CC=C3OC)OC.C(=O)(C(=O)[O-])O", "cid": 31616, "name": "Compound_31616", "mw": 489.52 }, { "smiles": "CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(C2)OC3=CC=CC=C3OC)OC", "cid": 31617, "name": "Compound_31617", "mw": 399.49 }, { "smiles": "CC(=O)C1=CC(=C(C=C1)OCCCC[NH+]2CCC(C2)OC3=CC=CC=C3OC)OC.C(=O)(C(=O)[O-])O", "cid": 31618, "name": "Compound_31618", "mw": 503.55 }, { "smiles": "CC(=O)C1=CC(=C(C=C1)OCCCCN2CCC(C2)OC3=CC=CC=C3OC)OC", "cid": 31619, "name": "Compound_31619", "mw": 413.51 }, { "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=CC(=C1)O)O)O.CC(C)(C)[NH2+]CC(C1=CC(=CC(=C1)O)O)O.[O-]S(=O)(=O)[O-]", "cid": 31620, "name": "Compound_31620", "mw": 548.66 }, { "smiles": "CC1=C(C(=O)CC1OC(=O)[C@H]2[C@@H](C2(C)C)C=C(C)C)CC#C", "cid": 31621, "name": "Compound_31621", "mw": 300.4 }, { "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC=C(O2)CC#C)C", "cid": 31622, "name": "Compound_31622", "mw": 286.37 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C(=N2)C=CC=C3N)N", "cid": 31623, "name": "Compound_31623", "mw": 209.25 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=C(C=CC3=N2)N)N", "cid": 31624, "name": "Compound_31624", "mw": 209.25 }, { "smiles": "C1=CC2=C(C=C1N)C=C3C=C(C=CC3=N2)N", "cid": 31625, "name": "Compound_31625", "mw": 209.25 }, { "smiles": "CC1=CC=CC2=NC3=CC=CC=C3C(=C12)N", "cid": 31626, "name": "Compound_31626", "mw": 208.26 }, { "smiles": "CC1=CC2=C(C3=CC=CC=C3N=C2C=C1)N", "cid": 31627, "name": "Compound_31627", "mw": 208.26 }, { "smiles": "CC1=CC2=NC3=CC=CC=C3C(=C2C=C1)N", "cid": 31628, "name": "Compound_31628", "mw": 208.26 }, { "smiles": "C1=CC2=NC3=C(C=C(C=C3)Cl)C=C2C=C1N", "cid": 31629, "name": "Compound_31629", "mw": 228.68 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=C(C3=N2)O)N", "cid": 31631, "name": "Compound_31631", "mw": 210.24 }, { "smiles": "C[N+](C)(C)CCCC[N+](C)(C)C.[I-].[I-]", "cid": 31634, "name": "Compound_31634", "mw": 428.14 }, { "smiles": "C1=CC=C(C=C1)CCNC2=CC=CC=C2C(=O)O", "cid": 31635, "name": "Compound_31635", "mw": 241.29 }, { "smiles": "C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=C1C=C(C=C3)I", "cid": 31636, "name": "Compound_31636", "mw": 337.12 }, { "smiles": "COC1C(=C(C(=O)O1)Cl)Cl", "cid": 31637, "name": "Compound_31637", "mw": 182.99 }, { "smiles": "CC(CC1=CNC2=C1C(=CC=C2)F)[NH3+].[Cl-]", "cid": 31638, "name": "Compound_31638", "mw": 228.7 }, { "smiles": "CC(CC1=CNC2=C1C(=CC=C2)F)N", "cid": 31639, "name": "Compound_31639", "mw": 192.24 }, { "smiles": "C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)CC(F)(F)F", "cid": 31640, "name": "Compound_31640", "mw": 352.74 }, { "smiles": "CC(C)(C)[NH2+]CC(COC1=CC=CC=C1C#N)O.[Cl-]", "cid": 31641, "name": "Compound_31641", "mw": 284.79 }, { "smiles": "CCCC(CCC)C(=O)N1CCC1", "cid": 31642, "name": "Compound_31642", "mw": 183.29 }, { "smiles": "CCC#CC(C)(C)CC", "cid": 31643, "name": "Compound_31643", "mw": 124.23 }, { "smiles": "CC(C)(CCC(=O)O)[N+](=O)[O-]", "cid": 31644, "name": "Compound_31644", "mw": 161.16 }, { "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "cid": 31645, "name": "Compound_31645", "mw": 238.29 }, { "smiles": "CC(C)C(C(C)OC)(C(=O)OCC1=C2[C@H](CCN2C=C1)O)O", "cid": 31646, "name": "Compound_31646", "mw": 311.38 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=CC=C2CC(=O)O", "cid": 31647, "name": "Compound_31647", "mw": 240.26 }, { "smiles": "CCOC(=O)NCCN1CCN(CC1)CC2=CC=CC=C2", "cid": 31648, "name": "Compound_31648", "mw": 291.39 }, { "smiles": "C1CN=C(N1)NN=CC2=C(C=CC=C2Cl)Cl", "cid": 31650, "name": "Compound_31650", "mw": 257.12 }, { "smiles": "CCCCN(CCCC)CCO[Si](CC)(CC)OCCN(CCCC)CCCC", "cid": 31654, "name": "Compound_31654", "mw": 430.79 }, { "smiles": "CC1=CC2=C(C=C1)C3CCC2(C4=CC=CC=C34)OCC[NH+](C)C.[Cl-]", "cid": 31655, "name": "Compound_31655", "mw": 343.9 }, { "smiles": "CC1=CC2=C(C=C1)C3CCC2(C4=CC=CC=C34)OCCN(C)C", "cid": 31656, "name": "Compound_31656", "mw": 307.44 }, { "smiles": "CNC(=O)ON=C(C(=O)N(C)C)SC", "cid": 31657, "name": "Compound_31657", "mw": 219.27 }, { "smiles": "CCCOC1=C(C=C(C=C1)CC(=O)NO)C", "cid": 31658, "name": "Compound_31658", "mw": 223.27 }, { "smiles": "CCCOC1=C(C=C(C=C1)CC(=O)NO)Cl", "cid": 31659, "name": "Compound_31659", "mw": 243.69 }, { "smiles": "CCCCCOC1=C(C=C(C=C1)CC(=O)NO)Cl", "cid": 31660, "name": "Compound_31660", "mw": 271.74 }, { "smiles": "C#CCOC1=CC=C(C=C1)CC(=O)NO", "cid": 31661, "name": "Compound_31661", "mw": 205.21 }, { "smiles": "C1C=CC=C2C1=C3CC4C=C5C=CC=CC5=CC4=C3C=C2", "cid": 31662, "name": "Compound_31662", "mw": 268.36 }, { "smiles": "COC1=CC2=C(C=C1)OC(=C2)C=O", "cid": 31663, "name": "Compound_31663", "mw": 176.17 }, { "smiles": "CN1CCC(C1)N(C2=CC=CC=C2)C(=O)CC3=CC=CC=C3", "cid": 31664, "name": "Compound_31664", "mw": 294.4 }, { "smiles": "C1C[NH2+]CC1N2C(=O)COC3=CC=CC=C32.[Cl-]", "cid": 31665, "name": "Compound_31665", "mw": 254.72 }, { "smiles": "C1CNCC1N2C(=O)COC3=CC=CC=C32", "cid": 31666, "name": "Compound_31666", "mw": 218.26 }, { "smiles": "C1C[NH+](CC1N2C(=O)COC3=CC=CC=C32)CCC(=O)C4=CC=CC=C4.C(=O)(C(=O)[O-])O", "cid": 31667, "name": "Compound_31667", "mw": 440.45 }, { "smiles": "C1CN(CC1N2C(=O)COC3=CC=CC=C32)CCC(=O)C4=CC=CC=C4", "cid": 31668, "name": "Compound_31668", "mw": 350.42 }, { "smiles": "C[C@H]1C(O1)P(=O)(O)O", "cid": 31669, "name": "Compound_31669", "mw": 138.06 }, { "smiles": "C1CCN(C1)CCCN", "cid": 31670, "name": "Compound_31670", "mw": 128.22 }, { "smiles": "CC(C(C1=CC=CC=C1)C2=CC=CC=C2)[NH2+]CCO.[Cl-]", "cid": 31671, "name": "Compound_31671", "mw": 291.82 }, { "smiles": "CC(C(C1=CC=CC=C1)C2=CC=CC=C2)NCCO", "cid": 31672, "name": "Compound_31672", "mw": 255.36 }, { "smiles": "CCC(C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O.[Cl-]", "cid": 31673, "name": "Compound_31673", "mw": 347.93 }, { "smiles": "C[N+](C)(CCO)CCCl.[Cl-]", "cid": 31674, "name": "Compound_31674", "mw": 188.1 }, { "smiles": "C(CCCN)CCC#N", "cid": 31676, "name": "Compound_31676", "mw": 126.2 }, { "smiles": "CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl", "cid": 31677, "name": "Compound_31677", "mw": 311.85 }, { "smiles": "CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)OC7C(C(C(C(O7)CO)O)O)O)C)NC1", "cid": 31678, "name": "Compound_31678", "mw": 573.77 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N", "cid": 31679, "name": "Compound_31679", "mw": 464.89 }, { "smiles": "CCN(C1=C(C(=C(C=C1I)I)OC(C2=CC=CC=C2)C(=O)O)I)C(=O)C", "cid": 31680, "name": "Compound_31680", "mw": 691.04 }, { "smiles": "CC(=O)NC1=C(C(=C(C=C1I)I)OC(C2=CC=CC=C2)C(=O)O)I", "cid": 31681, "name": "Compound_31681", "mw": 662.99 }, { "smiles": "CC(=O)N(C)C1=C(C(=C(C=C1I)I)OC(C2=CC=CC=C2)C(=O)O)I", "cid": 31682, "name": "Compound_31682", "mw": 677.01 }, { "smiles": "CCC(=O)N(C)C1=C(C(=C(C=C1I)I)OC(C2=CC=CC=C2)C(=O)O)I", "cid": 31683, "name": "Compound_31683", "mw": 691.04 }, { "smiles": "CCC(=O)NC1=C(C(=C(C=C1I)I)OC(C2=CC=CC=C2)C(=O)O)I", "cid": 31684, "name": "Compound_31684", "mw": 677.01 }, { "smiles": "CCC(=O)N(CC)C1=C(C(=C(C=C1I)I)OC(C2=CC=CC=C2)C(=O)O)I", "cid": 31685, "name": "Compound_31685", "mw": 705.07 }, { "smiles": "CC(=O)NC1=C(C(=C(C=C1I)I)OC(C2=CC=C(C=C2)I)C(=O)O)I", "cid": 31686, "name": "Compound_31686", "mw": 788.88 }, { "smiles": "CC(=O)N(C)C1=C(C(=C(C=C1I)I)OC(C2=CC=C(C=C2)I)C(=O)O)I", "cid": 31687, "name": "Compound_31687", "mw": 802.91 }, { "smiles": "CCN(C1=C(C(=C(C=C1I)I)OC(C2=CC=C(C=C2)C)C(=O)O)I)C(=O)C", "cid": 31688, "name": "Compound_31688", "mw": 705.07 }, { "smiles": "CC1=CC=C(C=C1)C(C(=O)O)OC2=C(C=C(C(=C2I)NC(=O)C)I)I", "cid": 31689, "name": "Compound_31689", "mw": 677.01 }, { "smiles": "CC1=CC=C(C=C1)C(C(=O)O)OC2=C(C=C(C(=C2I)N(C)C(=O)C)I)I", "cid": 31690, "name": "Compound_31690", "mw": 691.04 }, { "smiles": "CCN(C1=C(C(=C(C=C1I)I)OC(C2=CC=CC(=C2)C)C(=O)O)I)C(=O)C", "cid": 31691, "name": "Compound_31691", "mw": 705.07 }, { "smiles": "CC1=CC(=CC=C1)C(C(=O)O)OC2=C(C=C(C(=C2I)N(C)C(=O)C)I)I", "cid": 31692, "name": "Compound_31692", "mw": 691.04 }, { "smiles": "CC1=CC(=C2C(=C1C)C=CC3=CC=CC=C32)C", "cid": 31693, "name": "Compound_31693", "mw": 220.31 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CN2CCCCC2)CN3CCCCC3)C4=CC=CC=C4", "cid": 31694, "name": "Compound_31694", "mw": 426.56 }, { "smiles": "C1=CC=C2C3C(C(C(C2=C1)C4=CC=CC=C34)C(=O)O)C(=O)O", "cid": 31695, "name": "Compound_31695", "mw": 294.31 }, { "smiles": "CC1=CC(=CC=C1)C(C(=O)O)OC2=C(C=C(C(=C2I)NC(=O)C)I)I", "cid": 31696, "name": "Compound_31696", "mw": 677.01 }, { "smiles": "CC1=CC=CC=C1C(C(=O)O)OC2=C(C=C(C(=C2I)N(C)C(=O)C)I)I", "cid": 31697, "name": "Compound_31697", "mw": 691.04 }, { "smiles": "CC1=CC=CC=C1C(C(=O)O)OC2=C(C=C(C(=C2I)NC(=O)C)I)I", "cid": 31698, "name": "Compound_31698", "mw": 677.01 }, { "smiles": "CCN(C1=C(C(=C(C=C1I)I)OC(C2=CC=CC=C2C)C(=O)O)I)C(=O)C", "cid": 31699, "name": "Compound_31699", "mw": 705.07 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)[O-])C=C(C(=C4O)N=NC5=CC=CC=C5S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]", "cid": 31701, "name": "Compound_31701", "mw": 774.06 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC=CC=C5S(=O)(=O)O)S(=O)(=O)O", "cid": 31702, "name": "Compound_31702", "mw": 708.11 }, { "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(=O)CO)O)N)O", "cid": 31703, "name": "Compound_31703", "mw": 543.53 }, { "smiles": "CCC(C1=C(C(=C(C=C1I)I)N(C)C(=O)C)I)C(=O)O", "cid": 31705, "name": "Compound_31705", "mw": 612.97 }, { "smiles": "CCCCCCCCCC(=O)NC", "cid": 31706, "name": "Compound_31706", "mw": 185.31 }, { "smiles": "CC1(CN(C2=CC=CC=C21)C3=CC=CC=C3)CCCNC", "cid": 31707, "name": "Compound_31707", "mw": 280.41 }, { "smiles": "CC1=CC=C(C=C1)C2SCCS2", "cid": 31708, "name": "Compound_31708", "mw": 196.34 }, { "smiles": "C1CSC(S1)C2=CC(=CC=C2)[N+](=O)[O-]", "cid": 31709, "name": "Compound_31709", "mw": 227.31 }, { "smiles": "C1CSC(S1)C2=CC=C(C=C2)Cl", "cid": 31710, "name": "Compound_31710", "mw": 216.76 }, { "smiles": "CN1CCN(C1C2=CC=CC=C2)C", "cid": 31711, "name": "Compound_31711", "mw": 176.26 }, { "smiles": "CC1=CC=C(C=C1)C2N(CCN2C)C", "cid": 31712, "name": "Compound_31712", "mw": 190.29 }, { "smiles": "CN1CCN(C1C2=CC=C(C=C2)OC)C", "cid": 31713, "name": "Compound_31713", "mw": 206.29 }, { "smiles": "CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)N[C@@H]3[C@H]4N(C3=O)[C@@H](C(S4)(C)C)C(=O)O", "cid": 31715, "name": "Compound_31715", "mw": 470.33 }, { "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC([N+]4(C)C)CC5=CC=CC=C5)C)C.[Cl-]", "cid": 31716, "name": "Compound_31716", "mw": 528.31 }, { "smiles": "C1CN(CCN1)C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3", "cid": 31718, "name": "Compound_31718", "mw": 280.37 }, { "smiles": "C[C@H]1C[C@]2(C(=CC1=O)CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)C)O)C)O)F)C", "cid": 31719, "name": "Compound_31719", "mw": 436.52 }, { "smiles": "CC1CCC2[C@@](C3C(CN2C1)C4CC56C([C@@]4([C@H](C3O)O)O)[C@@H](CC7C5(CCC(C7(O6)O)OC(=O)C)C)O)(C)O", "cid": 31720, "name": "Compound_31720", "mw": 551.68 }, { "smiles": "CC(CC1=CC=C(C=C1)OC)N", "cid": 31721, "name": "Compound_31721", "mw": 165.24 }, { "smiles": "CC(C1=CC=CC=C1)(C(=O)O)N", "cid": 31722, "name": "Compound_31722", "mw": 165.19 }, { "smiles": "CNCCC[C@]12C3=CC=CC=C3[C@H]([C@H](O1)C4=CC=CC=C24)O", "cid": 31724, "name": "Compound_31724", "mw": 295.38 }, { "smiles": "CC(=O)OCC1=C(N2[C@H]([C@H](C2=O)NC(=O)CC#N)SC1)C(=O)O", "cid": 31726, "name": "Compound_31726", "mw": 339.33 }, { "smiles": "COC1=CC=C(C=C1)C(C2CCCCC2N3CCCCC3)OC", "cid": 31727, "name": "Compound_31727", "mw": 317.47 }, { "smiles": "C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O.Cl", "cid": 31728, "name": "Compound_31728", "mw": 323.82 }, { "smiles": "CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O", "cid": 31729, "name": "Compound_31729", "mw": 287.36 }, { "smiles": "CC(CC1=CC=C(C=C1)Cl)NCC2CC2", "cid": 31730, "name": "Compound_31730", "mw": 223.75 }, { "smiles": "C1CC2(CCC1(CC2)C3=CN=CC=C3)N", "cid": 31731, "name": "Compound_31731", "mw": 202.3 }, { "smiles": "CN(C)CCC1C2=CC=CC=C2CCC3=C1N=CC=C3", "cid": 31732, "name": "Compound_31732", "mw": 266.39 }, { "smiles": "CN1CCC(=C2C3=CC=CC=C3CN(C4=CC=CC=C42)CC5=CC=CC=C5)CC1", "cid": 31734, "name": "Compound_31734", "mw": 380.54 }, { "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O", "cid": 31736, "name": "Compound_31736", "mw": 256.26 }, { "smiles": "C1CNCCC1CC2=CC=CC=C2.Cl", "cid": 31737, "name": "Compound_31737", "mw": 211.74 }, { "smiles": "C1CNCCC1CC2=CC=CC=C2", "cid": 31738, "name": "Compound_31738", "mw": 175.28 }, { "smiles": "CCN1CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)C1.Cl", "cid": 31739, "name": "Compound_31739", "mw": 299.85 }, { "smiles": "CCN1CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)C1", "cid": 31740, "name": "Compound_31740", "mw": 263.38 }, { "smiles": "CN1CCC(=C2C3=C(C=C(C=C3)Cl)S(=O)C4=CC=CC=C42)CC1", "cid": 31741, "name": "Compound_31741", "mw": 343.88 }, { "smiles": "C1CCN(C1)CCOC2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F", "cid": 31742, "name": "Compound_31742", "mw": 335.37 }, { "smiles": "C1CC(=O)NC1C(=O)N[C@H]2CC2C3=CC=CC=C3", "cid": 31743, "name": "Compound_31743", "mw": 244.29 }, { "smiles": "C1=CC(=C2C=CC=C(C2=C1)[N+](=O)[O-])C#N", "cid": 31744, "name": "Compound_31744", "mw": 198.18 }, { "smiles": "CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O", "cid": 31745, "name": "Compound_31745", "mw": 349.38 }, { "smiles": "C1C[NH+](CC1N2C(=O)COC3=CC=CC=C32)CCC4=CC=CC=C4.C(=O)(C(=O)[O-])O", "cid": 31746, "name": "Compound_31746", "mw": 412.44 }, { "smiles": "C1CN(CC1N2C(=O)COC3=CC=CC=C32)CCC4=CC=CC=C4", "cid": 31747, "name": "Compound_31747", "mw": 322.41 }, { "smiles": "CC1=C(C2=CC=CC=C2C=C1)CON.C(C(C(=O)O)O)C(=O)O", "cid": 31748, "name": "Compound_31748", "mw": 321.33 }, { "smiles": "CC1=C(C2=CC=CC=C2C=C1)CON", "cid": 31749, "name": "Compound_31749", "mw": 187.24 }, { "smiles": "CN(C)CC1CC2=CC=CC=C2SC3=CC=CC=C13.Cl", "cid": 31750, "name": "Compound_31750", "mw": 305.87 }, { "smiles": "CN(C)CC1CC2=CC=CC=C2SC3=CC=CC=C13", "cid": 31751, "name": "Compound_31751", "mw": 269.41 }, { "smiles": "C1CCN(C1)C2CC(C(C(C2)C3=CC=CC=C3)C4=CC=CC=N4)C5=CC=CC=C5", "cid": 31752, "name": "Compound_31752", "mw": 382.55 }, { "smiles": "CS(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCC4CCCCN4", "cid": 31753, "name": "Compound_31753", "mw": 372.56 }, { "smiles": "CCCCN(CCCC)CC(C1=CC(=NC2=C1C=C(C=C2Cl)Cl)C3=CC(=C(C=C3)Cl)Cl)O", "cid": 31755, "name": "Compound_31755", "mw": 514.32 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=C(C=CC3=N2)Cl)N", "cid": 31756, "name": "Compound_31756", "mw": 228.68 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=C(C3=N2)Cl)N", "cid": 31757, "name": "Compound_31757", "mw": 228.68 }, { "smiles": "CCN(CC)CCN(CCN(CC)CC)C1=CC(=C(C=C1Br)OC)OC.C1=CC2=C(C=CC=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-].[Na+].[Na+]", "cid": 31758, "name": "Compound_31758", "mw": 762.7 }, { "smiles": "CC1=C(C(=NO1)C2=CC=CS2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O", "cid": 31760, "name": "Compound_31760", "mw": 407.47 }, { "smiles": "C1=C(N=C(C(=N1)N)C(=O)NN=C(N)N)Cl", "cid": 31761, "name": "Compound_31761", "mw": 229.63 }, { "smiles": "CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4", "cid": 31762, "name": "Compound_31762", "mw": 275.35 }, { "smiles": "CC1=CC2C([C@@H](C1=O)O)(C3([C@@H]([C@H](C(C34CO4)O2)O)OC(=O)C)C)CO", "cid": 31763, "name": "Compound_31763", "mw": 354.36 }, { "smiles": "CC[NH+](CC)CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O.CS(=O)(=O)[O-]", "cid": 31764, "name": "Compound_31764", "mw": 452.6 }, { "smiles": "CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)C", "cid": 31765, "name": "Compound_31765", "mw": 402.59 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2=CC(=C(C=C2)Cl)Cl", "cid": 31766, "name": "Compound_31766", "mw": 301.13 }, { "smiles": "CCC(C)C(C)(COC(=O)N)COC(=O)NC(C)C", "cid": 31767, "name": "Compound_31767", "mw": 274.36 }, { "smiles": "CN1CCC(=C2C3=CC=CC=C3SC4=C2N=CC=C4)CC1", "cid": 31768, "name": "Compound_31768", "mw": 294.42 }, { "smiles": "CC1=NC(=CC=C1)CCN2CCN(CC2)C3=CC=CC=C3", "cid": 31769, "name": "Compound_31769", "mw": 281.4 }, { "smiles": "CC1=C(ON=C1NS(=O)(=O)C2=CC=C(C=C2)N)C", "cid": 31771, "name": "Compound_31771", "mw": 267.31 }, { "smiles": "CC1CS(=O)(=O)CCN1N=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 31772, "name": "Compound_31772", "mw": 287.3 }, { "smiles": "CC(C)(CCNC1=NC2=C(C3=CC=CC=C3N2C)N=N1)O", "cid": 31774, "name": "Compound_31774", "mw": 285.35 }, { "smiles": "C1=CC2=C3C(=C1)C(=NN=C3NN=C2)NN", "cid": 31775, "name": "Compound_31775", "mw": 200.21 }, { "smiles": "CC(CN1CCN(CC1)CC(C)NC2=C3C=CC(=CC3=NC=C2)Cl)NC4=C5C=CC(=CC5=NC=C4)Cl", "cid": 31776, "name": "Compound_31776", "mw": 523.51 }, { "smiles": "CC1(CCC2=C1CCC3C2CCC4=CC(=O)CCC34C)C", "cid": 31777, "name": "Compound_31777", "mw": 284.44 }, { "smiles": "CC(=C)C[C@@]1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O", "cid": 31778, "name": "Compound_31778", "mw": 328.5 }, { "smiles": "CCCCC(=O)O[C@@]1(CCC2C1(CC(C3C2CC(C4=CC(=O)C=CC34C)F)O)C)C(=O)CO", "cid": 31779, "name": "Compound_31779", "mw": 462.56 }, { "smiles": "CC12CCC3=C(C1CCC2OS(=O)(=O)O)CCC4=C(C(=C(C=C43)OC)OC)OC", "cid": 31781, "name": "Compound_31781", "mw": 424.52 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CC=C8)O)O", "cid": 31782, "name": "Compound_31782", "mw": 664.66 }, { "smiles": "CCCCCCCN(CCCCCCC)CC(C1=CC2=CC=CC=C2C3=C1C=CC(=C3)Br)O", "cid": 31783, "name": "Compound_31783", "mw": 512.58 }, { "smiles": "CC1=CC(=C(N1)C)C(=O)C2=CC=CO2", "cid": 31784, "name": "Compound_31784", "mw": 189.21 }, { "smiles": "C[C@@]1(CCCCN1)[C@@]2(COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4)C.Cl", "cid": 31785, "name": "Compound_31785", "mw": 373.92 }, { "smiles": "C[C@@]1(CCCCN1)[C@@]2(COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4)C", "cid": 31786, "name": "Compound_31786", "mw": 337.46 }, { "smiles": "CC(=O)N(C1CCN(C1)C)C2=CC=CC=C2", "cid": 31788, "name": "Compound_31788", "mw": 218.3 }, { "smiles": "C1C(O1)C(C(C2CO2)O)O", "cid": 31789, "name": "Compound_31789", "mw": 146.14 }, { "smiles": "CC1(OCC(O1)[C@H]2[C@H]3[C@@H]([C@H](O2)O)OC(O3)(C)C)C", "cid": 31790, "name": "Compound_31790", "mw": 260.29 }, { "smiles": "CC1(OCC(O1)[C@H]2[C@@H]([C@H]3[C@@H](O2)OC(O3)(C)C)O)C", "cid": 31791, "name": "Compound_31791", "mw": 260.29 }, { "smiles": "CC(=CCCC(=CCC(C1CCCCC1)C(=O)O)C)C", "cid": 31792, "name": "Compound_31792", "mw": 278.44 }, { "smiles": "C1CCCN(CC1)CCC2(CCCCC2=O)C(=O)OCC3=CC=CC=C3", "cid": 31793, "name": "Compound_31793", "mw": 357.49 }, { "smiles": "CCCCCCCCCCCCCCN.CCCCCCCCCCCCCCNP(=O)(O)OCC", "cid": 31794, "name": "Compound_31794", "mw": 534.85 }, { "smiles": "CCCCCCCCCCCCCCNP(=O)(O)OCC", "cid": 31795, "name": "Compound_31795", "mw": 321.44 }, { "smiles": "CC(CCN1CCOCC1)OC(=O)C2(CCOCC2)C3=CC=CC=C3", "cid": 31796, "name": "Compound_31796", "mw": 347.46 }, { "smiles": "CC(C)N1CC(OC1=O)C2=CC3=C(C=C2)OC(=O)O3", "cid": 31797, "name": "Compound_31797", "mw": 263.25 }, { "smiles": "CC(COC(=O)C(CC(=O)O)O)O", "cid": 31798, "name": "Compound_31798", "mw": 192.17 }, { "smiles": "C[N+]1(CCCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C.COS(=O)(=O)[O-]", "cid": 31799, "name": "Compound_31799", "mw": 465.57 }, { "smiles": "CCOC1CC2C[C@@H](CC1N2C)OC(=O)C(C3CCCCC3)C4=CC=CC=C4", "cid": 31801, "name": "Compound_31801", "mw": 385.55 }, { "smiles": "COC(=O)C(CC1=CC(=C(C(=C1)I)O)I)N", "cid": 31802, "name": "Compound_31802", "mw": 447.01 }, { "smiles": "CN(C)C1COCC1OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 31803, "name": "Compound_31803", "mw": 341.41 }, { "smiles": "CN1C2CC(CC1C(C2)OC)OC(=O)OC3C4=CC=CC=C4OC5=CC=CC=C35", "cid": 31806, "name": "Compound_31806", "mw": 395.46 }, { "smiles": "CN1C2C[C@@H](CC1C(C2)OC)OC(=O)C(C3CCCCC3)C4=CC=CC=C4", "cid": 31807, "name": "Compound_31807", "mw": 371.52 }, { "smiles": "CC(C)([C@H]1CC23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC)O4)CC7CC7)O)O", "cid": 31808, "name": "Compound_31808", "mw": 423.55 }, { "smiles": "CC(=O)NC(CC1=CC(=C(C=C1)O)I)C(=O)O", "cid": 31809, "name": "Compound_31809", "mw": 349.12 }, { "smiles": "CNCC(C(C(C(CO)O)O)O)O.C1=CC=C(C(=C1)C(=O)O)O", "cid": 31810, "name": "Compound_31810", "mw": 333.34 }, { "smiles": "COC1=C(C=C(C=C1O)CC(C(=O)O)N)O", "cid": 31811, "name": "Compound_31811", "mw": 227.22 }, { "smiles": "CN(C)CCCNC1C2=CC=CC=C2C(=O)C3=CC=CC=C3C1=O", "cid": 31813, "name": "Compound_31813", "mw": 322.41 }, { "smiles": "CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O.CNCC(C(C(C(CO)O)O)O)O", "cid": 31814, "name": "Compound_31814", "mw": 427.45 }, { "smiles": "CC(C(=O)NC1C2N(C1=O)C(C(S2)(C)C)C(=O)S)OC3=CC=CC=C3", "cid": 31816, "name": "Compound_31816", "mw": 380.49 }, { "smiles": "CC1CC2C3CCC4=CC5=C(CC4(C3[C@@H](CC2(C1(C(=O)CO)O)C)O)C)C=NN5C6=CC=C(C=C6)F", "cid": 31817, "name": "Compound_31817", "mw": 494.61 }, { "smiles": "CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O.CNC1CCC(CC1)NC", "cid": 31818, "name": "Compound_31818", "mw": 538.69 }, { "smiles": "CNC1CCC(CC1)NC", "cid": 31819, "name": "Compound_31819", "mw": 142.25 }, { "smiles": "CCC(C1=C(C(=C(C=C1I)I)NC(=O)C)I)C(=O)O", "cid": 31821, "name": "Compound_31821", "mw": 598.94 }, { "smiles": "CCC(C1=C(C(=C(C=C1I)I)N(CC)C(=O)C)I)C(=O)O", "cid": 31822, "name": "Compound_31822", "mw": 627.0 }, { "smiles": "CCN(C1=C(C(=C(C=C1I)I)OC(C2=CC=C(C=C2)I)C(=O)O)I)C(=O)C", "cid": 31823, "name": "Compound_31823", "mw": 816.94 }, { "smiles": "CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)C(Cl)(Cl)Cl", "cid": 31824, "name": "Compound_31824", "mw": 345.63 }, { "smiles": "CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)C(Cl)Cl", "cid": 31825, "name": "Compound_31825", "mw": 311.19 }, { "smiles": "CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CCl", "cid": 31826, "name": "Compound_31826", "mw": 276.75 }, { "smiles": "CN1CCN(C1C2=CC=C(C=C2)Cl)C", "cid": 31827, "name": "Compound_31827", "mw": 210.71 }, { "smiles": "CCCCSCCOC(=O)C(=C)C", "cid": 31828, "name": "Compound_31828", "mw": 202.32 }, { "smiles": "CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)O)O)C)CO", "cid": 31829, "name": "Compound_31829", "mw": 312.32 }, { "smiles": "CCN(CC)CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O.NS(=O)(=O)O", "cid": 31830, "name": "Compound_31830", "mw": 453.59 }, { "smiles": "C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1[131I])[O-])[131I])[131I])[131I])C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].[K+].[K+]", "cid": 31832, "name": "Compound_31832", "mw": 1065.86 }, { "smiles": "C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1[131I])O)[131I])[131I])[131I])C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)O", "cid": 31833, "name": "Compound_31833", "mw": 989.68 }, { "smiles": "CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl", "cid": 31834, "name": "Compound_31834", "mw": 484.99 }, { "smiles": "CC1=C(C(=CC=C1)C(=O)OC)O", "cid": 31835, "name": "Compound_31835", "mw": 166.18 }, { "smiles": "CCC1CN2CCC3=CC(=C(C=C3C2CC1(CC)O)OC)OC", "cid": 31836, "name": "Compound_31836", "mw": 319.45 }, { "smiles": "CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2", "cid": 31837, "name": "Compound_31837", "mw": 654.83 }, { "smiles": "CNCCCN1C2=CC=CC=C2C3=CC=CC=C3NC1=O", "cid": 31838, "name": "Compound_31838", "mw": 281.36 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 31840, "name": "Compound_31840", "mw": 402.4 }, { "smiles": "CC(C)(C)OC1=CC=CS1", "cid": 31841, "name": "Compound_31841", "mw": 156.25 }, { "smiles": "CC1(O[C@@H]2CC3C4C=CC5=CC6=C(CC5([C@]4(C(CC3([C@@]2(O1)C(=O)COP(=O)(O)O)C)O)F)C)C=NN6C7=CC=C(C=C7)F)C", "cid": 31842, "name": "Compound_31842", "mw": 632.6 }, { "smiles": "CN1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1", "cid": 31843, "name": "Compound_31843", "mw": 324.86 }, { "smiles": "CCN(CC)C(=O)C1CN(C2CC3=C(N(C4=CC=CC(=C34)C2=C1)C)Br)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 31844, "name": "Compound_31844", "mw": 566.45 }, { "smiles": "CCN(CC)C(=O)C1CN(C2CC3=C(N(C4=CC=CC(=C34)C2=C1)C)Br)C", "cid": 31845, "name": "Compound_31845", "mw": 416.36 }, { "smiles": "CC(C1=NC2=CC(=C(C=C2C(=O)N1C)S(=O)(=O)N)Cl)O", "cid": 31846, "name": "Compound_31846", "mw": 317.75 }, { "smiles": "CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CN=CC=C3)SC1)C(=O)O", "cid": 31848, "name": "Compound_31848", "mw": 391.41 }, { "smiles": "CN(C)C(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)COC", "cid": 31849, "name": "Compound_31849", "mw": 484.67 }, { "smiles": "CNCC(C(C(C(CO)O)O)O)O.CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I", "cid": 31850, "name": "Compound_31850", "mw": 1407.0 }, { "smiles": "CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I", "cid": 31851, "name": "Compound_31851", "mw": 1211.79 }, { "smiles": "CC1=CC(=NN1C(=O)NC2CC3C(CC4=CNC5=CC=CC3=C45)N(C2)C)C", "cid": 31852, "name": "Compound_31852", "mw": 363.47 }, { "smiles": "CC(C#C)(C1CCC2C(C1)CCC3=CC(=O)CCC23)O", "cid": 31853, "name": "Compound_31853", "mw": 272.39 }, { "smiles": "C1(=NC(=NC(=N1)C(=O)N)C(=O)N)C(=O)N", "cid": 31854, "name": "Compound_31854", "mw": 210.15 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)N(C)C)CC(=O)O", "cid": 31855, "name": "Compound_31855", "mw": 370.84 }, { "smiles": "CCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCC1=NCC[N+]1(CCOCC(=O)[O-])CC(=O)[O-].[Na+].[Na+]", "cid": 31856, "name": "Compound_31856", "mw": 694.88 }, { "smiles": "CCCC1CC(N(C1)CC)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O", "cid": 31858, "name": "Compound_31858", "mw": 420.57 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(SN=C1C)Cl", "cid": 31859, "name": "Compound_31859", "mw": 276.79 }, { "smiles": "CCC(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)O.C1CCC(CC1)(C2=CC=CC=C2)N", "cid": 31861, "name": "Compound_31861", "mw": 415.58 }, { "smiles": "C1CCC(CC1)(C2=CC=CC=C2)N", "cid": 31862, "name": "Compound_31862", "mw": 175.28 }, { "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O.OP(=O)(O)[O-].OP(=O)(O)[O-].[K+].[K+]", "cid": 31863, "name": "Compound_31863", "mw": 1149.29 }, { "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O", "cid": 31864, "name": "Compound_31864", "mw": 877.12 }, { "smiles": "CC1=C(C(=NS1)C2=C(C=CC=C2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O", "cid": 31866, "name": "Compound_31866", "mw": 469.95 }, { "smiles": "CC(C(=O)[O-])O.C1=CC=C(C=C1)[Hg+].C(CO)N(CCO)CCO", "cid": 31867, "name": "Compound_31867", "mw": 515.96 }, { "smiles": "CCCCCC(C=CC=CCCCCCCCC(=O)OC)O", "cid": 31868, "name": "Compound_31868", "mw": 310.48 }, { "smiles": "CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].[Cu+2]", "cid": 31869, "name": "Compound_31869", "mw": 421.85 }, { "smiles": "CN1C2C[C@@H](CC1C(C2)OC)OC(=O)C(C3CCCCC3)(C4=CC=CC=C4)O", "cid": 31870, "name": "Compound_31870", "mw": 387.52 }, { "smiles": "CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)COC(=O)CCC(=O)O)O)C)O)F", "cid": 31871, "name": "Compound_31871", "mw": 480.53 }, { "smiles": "C[NH+]1CCOC(C2=CC=CC=C2C1)C3=CC=CC=C3.[Cl-]", "cid": 31872, "name": "Compound_31872", "mw": 289.81 }, { "smiles": "CC(=O)O.CN(C)C1=CC=C(C=C1)[Hg]", "cid": 31873, "name": "Compound_31873", "mw": 380.82 }, { "smiles": "CN(C)C1=CC=C(C=C1)[Hg]", "cid": 31874, "name": "Compound_31874", "mw": 320.76 }, { "smiles": "CC1=CC2=C3C(=C1C)C=CC=C3C4=CC=CC=C42", "cid": 31875, "name": "Compound_31875", "mw": 230.31 }, { "smiles": "CC1=CC(=C2CCC(CC2=C1)(C)C)C", "cid": 31876, "name": "Compound_31876", "mw": 188.31 }, { "smiles": "CC=CC(=O)N", "cid": 31877, "name": "Compound_31877", "mw": 85.11 }, { "smiles": "C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl", "cid": 31878, "name": "Compound_31878", "mw": 433.68 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C2=CCCN(C2)C", "cid": 31879, "name": "Compound_31879", "mw": 264.76 }, { "smiles": "CCS(=O)(=O)OCC[NH2+]CCOS(=O)(=O)CC.[Cl-]", "cid": 31880, "name": "Compound_31880", "mw": 325.84 }, { "smiles": "CCS(=O)(=O)OCCNCCOS(=O)(=O)CC", "cid": 31881, "name": "Compound_31881", "mw": 289.38 }, { "smiles": "CCCCOC1=CC=CC(=C1)N(C2=CC=CC=C2)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 31882, "name": "Compound_31882", "mw": 420.98 }, { "smiles": "CCCCOC1=CC=CC(=C1)N(C2=CC=CC=C2)C(=O)OCCN(CC)CC", "cid": 31883, "name": "Compound_31883", "mw": 384.52 }, { "smiles": "CC[NH+](CC)CCOC(=O)NC1=CC=CC2=CC=CC=C21.[Cl-]", "cid": 31884, "name": "Compound_31884", "mw": 322.84 }, { "smiles": "CCN(CC)CCOC(=O)NC1=CC=CC2=CC=CC=C21", "cid": 31885, "name": "Compound_31885", "mw": 286.38 }, { "smiles": "CC[NH+](CC)CCOC(=O)NC1=CC2=CC=CC=C2C=C1.[Cl-]", "cid": 31886, "name": "Compound_31886", "mw": 322.84 }, { "smiles": "CCN(CC)CCOC(=O)NC1=CC2=CC=CC=C2C=C1", "cid": 31887, "name": "Compound_31887", "mw": 286.38 }, { "smiles": "CN(C)CCOC(=O)N(C1=CC=CC=C1)C2=CC(=CC=C2)OC", "cid": 31888, "name": "Compound_31888", "mw": 314.39 }, { "smiles": "CC[NH+](CC)CCOC(=O)N(C1CCCCC1)C2CCCCC2.[Cl-]", "cid": 31890, "name": "Compound_31890", "mw": 360.97 }, { "smiles": "CCN(CC)CCOC(=O)N(C1CCCCC1)C2CCCCC2", "cid": 31891, "name": "Compound_31891", "mw": 324.51 }, { "smiles": "CC1=CC(=C(C=C1)SC)O", "cid": 31892, "name": "Compound_31892", "mw": 154.23 }, { "smiles": "CCCCCC(=O)C1=CC=NC=C1", "cid": 31893, "name": "Compound_31893", "mw": 177.25 }, { "smiles": "CC(=O)OC1=C(C=C(C=C1Cl)Cl)Cl", "cid": 31894, "name": "Compound_31894", "mw": 239.48 }, { "smiles": "CCC1=CC=CC=C1NC2=NCCO2", "cid": 31897, "name": "Compound_31897", "mw": 190.25 }, { "smiles": "CN(C)S(=O)(=O)NC1=CC=C(C=C1)OC2=CC=CC=C2", "cid": 31898, "name": "Compound_31898", "mw": 292.36 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)N=CN(C)C.Cl", "cid": 31899, "name": "Compound_31899", "mw": 257.72 }, { "smiles": "COC(=O)NC1=[NH+]C2=CC=CC=C2N1.[Cl-]", "cid": 31900, "name": "Compound_31900", "mw": 227.65 }, { "smiles": "COC1=C(C=C(C=C1)C[NH+](CCCl)CCCl)Cl.[Cl-]", "cid": 31901, "name": "Compound_31901", "mw": 333.09 }, { "smiles": "COC1=C(C=C(C=C1)CN(CCCl)CCCl)Cl", "cid": 31902, "name": "Compound_31902", "mw": 296.62 }, { "smiles": "CC(C)(C)NC1=CC(=O)C2=CC=CC=C2C1=O", "cid": 31903, "name": "Compound_31903", "mw": 229.28 }, { "smiles": "CC(C)COCC(C)O", "cid": 31904, "name": "Compound_31904", "mw": 132.2 }, { "smiles": "CC1CC2(CCCCC2(O1)O)CC=C", "cid": 31905, "name": "Compound_31905", "mw": 196.29 }, { "smiles": "C1C[C@@H]([C@@H](C2=CC=CC=C2C1)O)N", "cid": 31906, "name": "Compound_31906", "mw": 177.25 }, { "smiles": "C1=CC=C(C=C1)C=CC=C2C(=O)NC(=O)NC2=O", "cid": 31907, "name": "Compound_31907", "mw": 242.23 }, { "smiles": "CCC(C1=CC=CC=C1)NC(=O)CCl", "cid": 31911, "name": "Compound_31911", "mw": 211.69 }, { "smiles": "C[NH+](C)CC[NH+]1C2CCCC1CN(C2)CC3=CC=CC=C3.[Cl-].[Cl-]", "cid": 31912, "name": "Compound_31912", "mw": 360.37 }, { "smiles": "CN(C)CCN1C2CCCC1CN(C2)CC3=CC=CC=C3", "cid": 31913, "name": "Compound_31913", "mw": 287.45 }, { "smiles": "C1CC[NH+](CC1)CCN2C3CCCC2C[NH+](C3)CC4=CC=CC=C4.[Cl-].[Cl-]", "cid": 31914, "name": "Compound_31914", "mw": 400.44 }, { "smiles": "C1CCN(CC1)CCN2C3CCCC2CN(C3)CC4=CC=CC=C4", "cid": 31915, "name": "Compound_31915", "mw": 327.52 }, { "smiles": "C1CC2CN(CC(C1)N2CCN3CCOCC3)CC4=CC=CC=C4.O.O.O.Cl.Cl.Cl", "cid": 31916, "name": "Compound_31916", "mw": 492.92 }, { "smiles": "C1CC2CN(CC(C1)N2CCN3CCOCC3)CC4=CC=CC=C4", "cid": 31917, "name": "Compound_31917", "mw": 329.49 }, { "smiles": "CN(C)CCCN1C2CCCC1CN(C2)CC3=CC=CC=C3.O.O.O.Cl.Cl.Cl", "cid": 31918, "name": "Compound_31918", "mw": 464.91 }, { "smiles": "CN(C)CCCN1C2CCCC1CN(C2)CC3=CC=CC=C3", "cid": 31919, "name": "Compound_31919", "mw": 301.48 }, { "smiles": "CC[NH+](CC)CCC[NH+]1C2CCCC1CN(C2)CC3=CC=CC=C3.O.O.O.[Cl-].[Cl-]", "cid": 31920, "name": "Compound_31920", "mw": 456.5 }, { "smiles": "CCN(CC)CCCN1C2CCCC1CN(C2)CC3=CC=CC=C3", "cid": 31921, "name": "Compound_31921", "mw": 329.53 }, { "smiles": "C1CCN(CC1)CCCN2C3CCCC2CN(C3)CC4=CC=CC=C4.O.O.O.Cl.Cl.Cl", "cid": 31922, "name": "Compound_31922", "mw": 504.97 }, { "smiles": "C1CCN(CC1)CCCN2C3CCCC2CN(C3)CC4=CC=CC=C4", "cid": 31923, "name": "Compound_31923", "mw": 341.54 }, { "smiles": "C1CC2CN(CC(C1)N2CCCN3CCOCC3)CC4=CC=CC=C4.O.O.O.Cl.Cl.Cl", "cid": 31924, "name": "Compound_31924", "mw": 506.94 }, { "smiles": "C1CC2CN(CC(C1)N2CCCN3CCOCC3)CC4=CC=CC=C4", "cid": 31925, "name": "Compound_31925", "mw": 343.51 }, { "smiles": "CN(C)CCCN1C2CCCC1CN(C2)CC3=CC=CC=C3.O.O.Cl.Cl.Cl", "cid": 31926, "name": "Compound_31926", "mw": 446.89 }, { "smiles": "CC(CN1C2CCCC1CN(C2)CC3=CC=CC=C3)N4CCCCC4.O.Cl.Cl.Cl", "cid": 31927, "name": "Compound_31927", "mw": 468.94 }, { "smiles": "CC(CN1C2CCCC1CN(C2)CC3=CC=CC=C3)N4CCCCC4", "cid": 31928, "name": "Compound_31928", "mw": 341.54 }, { "smiles": "CC(C[NH+]1C2CCCC1C[NH+](C2)CC3=CC=CC=C3)[NH+]4CCOCC4.O.O.O.[Cl-].[Cl-].[Cl-]", "cid": 31929, "name": "Compound_31929", "mw": 506.94 }, { "smiles": "CC(CN1C2CCCC1CN(C2)CC3=CC=CC=C3)N4CCOCC4", "cid": 31930, "name": "Compound_31930", "mw": 343.52 }, { "smiles": "CCN(CC)CCOC1(CCN(CC1)CCNC2=CC=CC=C2)C3=CC=CC=C3.C1CCC(CC1)NS(=O)(=O)O", "cid": 31931, "name": "Compound_31931", "mw": 574.83 }, { "smiles": "CCN(CC)CCOC1(CCN(CC1)CCNC2=CC=CC=C2)C3=CC=CC=C3", "cid": 31932, "name": "Compound_31932", "mw": 395.59 }, { "smiles": "C(C[Hg]Br)O", "cid": 31933, "name": "Compound_31933", "mw": 325.56 }, { "smiles": "COC(=O)[Hg]Br", "cid": 31934, "name": "Compound_31934", "mw": 339.54 }, { "smiles": "C1=CC(=C(C(=C1C2(C(O2)Cl)C(=O)N)Cl)Cl)Cl", "cid": 31935, "name": "Compound_31935", "mw": 300.96 }, { "smiles": "C1C(O1)(C2=C(C=C(C=C2)Cl)Cl)C(=O)N", "cid": 31936, "name": "Compound_31936", "mw": 232.07 }, { "smiles": "C1C[N+]2(CCN1CC(CCl)O)CC[N+]3(CCN(CC3)CC(CCl)O)CC2.[Cl-].[Cl-]", "cid": 31937, "name": "Compound_31937", "mw": 482.32 }, { "smiles": "CC(C)CNC12CC3CC(C1)CC(C3)C2.Cl", "cid": 31939, "name": "Compound_31939", "mw": 243.82 }, { "smiles": "CC(C)CNC12CC3CC(C1)CC(C3)C2", "cid": 31940, "name": "Compound_31940", "mw": 207.36 }, { "smiles": "C1CCN(CC1)CC(=O)C23CC4CC(C2)CC(C4)C3.Cl", "cid": 31941, "name": "Compound_31941", "mw": 297.87 }, { "smiles": "C1CCN(CC1)CC(=O)C23CC4CC(C2)CC(C4)C3", "cid": 31942, "name": "Compound_31942", "mw": 261.41 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CC(=O)C34CC5CC(C3)CC(C5)C4.Cl", "cid": 31943, "name": "Compound_31943", "mw": 404.98 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CC(=O)C34CC5CC(C3)CC(C5)C4", "cid": 31944, "name": "Compound_31944", "mw": 368.52 }, { "smiles": "C[NH+](C)CCC1C2=CC=CC=C2CCC3=CC=CC=C13.[Cl-]", "cid": 31945, "name": "Compound_31945", "mw": 301.86 }, { "smiles": "CN(C)CCC1C2=CC=CC=C2CCC3=CC=CC=C13", "cid": 31946, "name": "Compound_31946", "mw": 265.4 }, { "smiles": "CC(CC1C2=CC=CC=C2CCCC3=CC=CC=C13)C[NH+](C)C.[Cl-]", "cid": 31947, "name": "Compound_31947", "mw": 343.94 }, { "smiles": "CC(CC1C2=CC=CC=C2CCCC3=CC=CC=C13)CN(C)C", "cid": 31948, "name": "Compound_31948", "mw": 307.48 }, { "smiles": "CC[As](C1=CC=CC=C1)SC(C)C", "cid": 31949, "name": "Compound_31949", "mw": 256.25 }, { "smiles": "CCS(=O)CCCN1CCC2=CC=CC=C2C1.Cl", "cid": 31950, "name": "Compound_31950", "mw": 287.86 }, { "smiles": "CCS(=O)CCCN1CCC2=CC=CC=C2C1", "cid": 31951, "name": "Compound_31951", "mw": 251.39 }, { "smiles": "CC1=C(C(=C(C(=C1Br)Br)C)Br)Br", "cid": 31952, "name": "Compound_31952", "mw": 421.75 }, { "smiles": "CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)O.Cl.Cl.Cl", "cid": 31953, "name": "Compound_31953", "mw": 533.89 }, { "smiles": "CCC(=O)OCCOC1=CC=CC=C1", "cid": 31954, "name": "Compound_31954", "mw": 194.23 }, { "smiles": "CNC(=O)OC1=CC=CC=C1N(C)CC#C", "cid": 31955, "name": "Compound_31955", "mw": 218.26 }, { "smiles": "C1=CC(=C(C(=C1)Cl)C(=NO)N)Cl", "cid": 31956, "name": "Compound_31956", "mw": 205.04 }, { "smiles": "CCN(CC)C1=NC(=CC(=N1)OP(=S)(OCC)OCC)C", "cid": 31957, "name": "Compound_31957", "mw": 333.39 }, { "smiles": "CC1=CNC(=C1C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C", "cid": 31958, "name": "Compound_31958", "mw": 538.69 }, { "smiles": "CCC1=C(C(=CN1)C)C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C", "cid": 31959, "name": "Compound_31959", "mw": 552.71 }, { "smiles": "CC1=C(NC(=C1C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C)C", "cid": 31960, "name": "Compound_31960", "mw": 552.71 }, { "smiles": "CCC1=C(C(=C(N1)C)C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C", "cid": 31961, "name": "Compound_31961", "mw": 566.74 }, { "smiles": "CC1=C(NC(=C1C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C)C(=O)C", "cid": 31962, "name": "Compound_31962", "mw": 580.72 }, { "smiles": "CC(C)(CC1C2=CC=CC=C2CCC3=CC=CC=C13)CN(C)C", "cid": 31963, "name": "Compound_31963", "mw": 307.48 }, { "smiles": "CCN(CC)CCCC1C2=CC=CC=C2CCC3=CC=CC=C13", "cid": 31964, "name": "Compound_31964", "mw": 307.48 }, { "smiles": "CC[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", "cid": 31965, "name": "Compound_31965", "mw": 234.17 }, { "smiles": "CCN(CCCl)CC1=CC=CC=C1", "cid": 31966, "name": "Compound_31966", "mw": 197.71 }, { "smiles": "C[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", "cid": 31967, "name": "Compound_31967", "mw": 220.14 }, { "smiles": "CN(CCCl)CC1=CC=CC=C1", "cid": 31968, "name": "Compound_31968", "mw": 183.68 }, { "smiles": "CN1C=C(C2=CC=CC=C21)C(=O)CO", "cid": 31969, "name": "Compound_31969", "mw": 189.21 }, { "smiles": "CN1C2=C(CCCC2)C3=C1CCCC3", "cid": 31970, "name": "Compound_31970", "mw": 189.3 }, { "smiles": "CC[NH+](CC)CC[NH+]1C2CCCC1CN(C2)CC3=CC=CC=C3.[Cl-].[Cl-]", "cid": 31972, "name": "Compound_31972", "mw": 388.43 }, { "smiles": "CCN(CC)CCN1C2CCCC1CN(C2)CC3=CC=CC=C3", "cid": 31973, "name": "Compound_31973", "mw": 315.5 }, { "smiles": "CCCC[Sn]CCCC.C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)O)C(=O)O", "cid": 31974, "name": "Compound_31974", "mw": 536.86 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)I)NC(=O)CCl", "cid": 31975, "name": "Compound_31975", "mw": 364.4 }, { "smiles": "C1=C(C(=CC(=C1Br)Br)Br)NC(=O)CCl", "cid": 31976, "name": "Compound_31976", "mw": 406.3 }, { "smiles": "CN(C1=CC(=C(C=C1Cl)Cl)Cl)C(=O)CCl", "cid": 31977, "name": "Compound_31977", "mw": 286.97 }, { "smiles": "CN(C1=CC(=C(C=C1Cl)Cl)Cl)C(=O)CBr", "cid": 31978, "name": "Compound_31978", "mw": 331.42 }, { "smiles": "CC1=CN(C2=CC=CC=C12)C(=O)C", "cid": 31979, "name": "Compound_31979", "mw": 173.21 }, { "smiles": "C(CCl)N=C(Cl)Cl", "cid": 31980, "name": "Compound_31980", "mw": 160.43 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NC(=O)CF", "cid": 31981, "name": "Compound_31981", "mw": 243.15 }, { "smiles": "COC1=CC(=C(C=C1NC(=O)CF)Cl)OC", "cid": 31982, "name": "Compound_31982", "mw": 247.65 }, { "smiles": "COC(=O)CN(C1=CC=CC2=CC=CC=C21)C(=O)CF", "cid": 31983, "name": "Compound_31983", "mw": 275.28 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2CN(C3=CC=CC4=CC=CC=C43)C(=O)CF", "cid": 31984, "name": "Compound_31984", "mw": 343.4 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)F)NC(=O)CCl", "cid": 31985, "name": "Compound_31985", "mw": 256.49 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN(C)CCCl", "cid": 31987, "name": "Compound_31987", "mw": 254.76 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN(C)CCCCl", "cid": 31988, "name": "Compound_31988", "mw": 268.79 }, { "smiles": "CCCCOC1=CC=C(C=C1)NC", "cid": 31989, "name": "Compound_31989", "mw": 179.26 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)NCCCNCCSS(=O)(=O)O", "cid": 31990, "name": "Compound_31990", "mw": 362.47 }, { "smiles": "COC1=CC(=C(C=C1)OC)N=C(C2=CC=NC=C2)N", "cid": 31992, "name": "Compound_31992", "mw": 257.29 }, { "smiles": "C1=CC(=C(C=C1N=C(C2=CC=NC=C2)N)Cl)Cl", "cid": 31993, "name": "Compound_31993", "mw": 266.13 }, { "smiles": "C1=CC=C(C(=C1)N=C(C2=CC=NC=C2)N)O", "cid": 31994, "name": "Compound_31994", "mw": 213.24 }, { "smiles": "CC1=CC=C(C=C1)N=C(C2=CC=NC=C2)N", "cid": 31995, "name": "Compound_31995", "mw": 211.27 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)N=C(C3=CC=NC=C3)N", "cid": 31996, "name": "Compound_31996", "mw": 247.3 }, { "smiles": "CC1=C(C=C(C=C1)N=C(C2=CC=NC=C2)N)Cl", "cid": 31997, "name": "Compound_31997", "mw": 245.71 }, { "smiles": "COC1=CC=CC=C1N=C(C2=CC=CC3=CC=CC=C32)N", "cid": 31998, "name": "Compound_31998", "mw": 276.34 }, { "smiles": "COC1=CC=C(C=C1)N=C(C2=CC=CC3=CC=CC=C32)N", "cid": 31999, "name": "Compound_31999", "mw": 276.34 }, { "smiles": "CC1=C(C=C(C=C1)N=C(C2=CC=CC3=CC=CC=C32)N)Cl", "cid": 32000, "name": "Compound_32000", "mw": 294.79 }, { "smiles": "COC1=C(C(=CC=C1)OC)N=C(C2=CC=CC3=CC=CC=C32)N", "cid": 32001, "name": "Compound_32001", "mw": 306.37 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=NC3=CC=CC=C3O)N", "cid": 32002, "name": "Compound_32002", "mw": 262.31 }, { "smiles": "CC1=CC=C(C=C1)N=C(C2=CC=CC3=CC=CC=C32)N", "cid": 32003, "name": "Compound_32003", "mw": 260.34 }, { "smiles": "C1=CC(=CC=C1N=C(C2=CC=NC=C2)N)Cl", "cid": 32004, "name": "Compound_32004", "mw": 231.69 }, { "smiles": "C1=CC(=CC(=C1)F)N=C(C2=CC=NC=C2)N", "cid": 32005, "name": "Compound_32005", "mw": 215.23 }, { "smiles": "C1=CC(=CC(=C1)N=C(C2=CC=NC=C2)N)C(F)(F)F", "cid": 32006, "name": "Compound_32006", "mw": 265.24 }, { "smiles": "COC1=CC=CC=C1N=C(C2=CC=NC=C2)N", "cid": 32007, "name": "Compound_32007", "mw": 227.27 }, { "smiles": "COC1=CC=C(C=C1)N=C(C2=CC=NC=C2)N", "cid": 32008, "name": "Compound_32008", "mw": 227.27 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2N=C(C3=CC=NC=C3)N", "cid": 32009, "name": "Compound_32009", "mw": 247.3 }, { "smiles": "C1=CC=C(C=C1)N=C(C2=CC=NC=C2)N", "cid": 32010, "name": "Compound_32010", "mw": 197.24 }, { "smiles": "CN(C)C1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl", "cid": 32011, "name": "Compound_32011", "mw": 317.7 }, { "smiles": "C=CCCCC=CCO", "cid": 32012, "name": "Compound_32012", "mw": 126.2 }, { "smiles": "CCC(=C)C(=O)C1=CC2=C(C=C1C)OC(=C2)C(=O)O", "cid": 32013, "name": "Compound_32013", "mw": 258.27 }, { "smiles": "C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O", "cid": 32014, "name": "Compound_32014", "mw": 408.11 }, { "smiles": "CCCC1(CN(C1)C)C2=CC(=CC=C2)OC", "cid": 32015, "name": "Compound_32015", "mw": 219.33 }, { "smiles": "CC(C)(C)C=C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 32016, "name": "Compound_32016", "mw": 236.36 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)NC(=O)CF", "cid": 32017, "name": "Compound_32017", "mw": 256.49 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)NC(=O)CCl", "cid": 32018, "name": "Compound_32018", "mw": 272.95 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N2CC(OC2=O)COCC#C", "cid": 32019, "name": "Compound_32019", "mw": 303.31 }, { "smiles": "CC(=O)C1=CC=C(C=C1)N2CC(OC2=O)COCC#C", "cid": 32020, "name": "Compound_32020", "mw": 273.29 }, { "smiles": "CC(CCNC1=NC=NC2=C1NC=N2)CO", "cid": 32021, "name": "Compound_32021", "mw": 221.26 }, { "smiles": "CCCCCCCCCCCCCCCCCCN=C(N)N", "cid": 32023, "name": "Compound_32023", "mw": 311.56 }, { "smiles": "CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4C[C@H]([C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O", "cid": 32024, "name": "Compound_32024", "mw": 566.64 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NC(=O)CI", "cid": 32025, "name": "Compound_32025", "mw": 351.06 }, { "smiles": "C1CN(CCC1(C2=CC=CC=C2)C(=O)OCCOC3=CC=CC=C3)CCC(C#N)(C4=CC=CC=C4)C5=CC=CC=C5.Cl", "cid": 32026, "name": "Compound_32026", "mw": 581.16 }, { "smiles": "C1CN(CCC1(C2=CC=CC=C2)C(=O)OCCOC3=CC=CC=C3)CCC(C#N)(C4=CC=CC=C4)C5=CC=CC=C5", "cid": 32027, "name": "Compound_32027", "mw": 544.7 }, { "smiles": "CC1=C(C=CC(=C1)OCCCC(=O)O)Cl", "cid": 32028, "name": "Compound_32028", "mw": 228.67 }, { "smiles": "COC1=CC=C(C=C1)N=NC2=CC(=C(C3=CC=CC=C32)O)C(=O)O", "cid": 32029, "name": "Compound_32029", "mw": 322.32 }, { "smiles": "CC1=CC(=NN1C2=NC3=CC=CC=C3S2)C", "cid": 32030, "name": "Compound_32030", "mw": 229.31 }, { "smiles": "CC1=CC(=C(C=C1)C(=O)OC)C", "cid": 32031, "name": "Compound_32031", "mw": 164.2 }, { "smiles": "C[C@H]1CC2([C@H](CCC2C3C1C4=C(CC3)C=C(C=C4)O)O)C", "cid": 32032, "name": "Compound_32032", "mw": 286.41 }, { "smiles": "CC1SC(SS1)C", "cid": 32033, "name": "Compound_32033", "mw": 152.31 }, { "smiles": "CC(CC1=CC=CC=C1)NCC2=CC=C(O2)CSC", "cid": 32034, "name": "Compound_32034", "mw": 275.42 }, { "smiles": "CCSCC1=CC=C(O1)CNC(C)CC2=CC=CC=C2", "cid": 32035, "name": "Compound_32035", "mw": 289.44 }, { "smiles": "CC1=C(C(=CC=C1)O)C(=O)OCC2([C@H](C([C@](C2(C)O)([C@H](C)O)NC(=O)N(C)C)N)NC3=CC=CC(=C3)C(=O)C)O", "cid": 32036, "name": "Compound_32036", "mw": 558.63 }, { "smiles": "CCCC(=O)O[C@@]1(CC[C@@H]2C1(C[C@@H]([C@]3(C2C[C@@H](C4=CC(=O)C=CC43C)F)F)O)C)C(=O)COC(=O)C", "cid": 32037, "name": "Compound_32037", "mw": 508.56 }, { "smiles": "CC(C)OCC(=O)OC(=O)C(=C)C", "cid": 32038, "name": "Compound_32038", "mw": 186.21 }, { "smiles": "CCCOC(=O)CCN1CC1", "cid": 32039, "name": "Compound_32039", "mw": 157.21 }, { "smiles": "CC(C)OC(=O)CCN1CC1", "cid": 32040, "name": "Compound_32040", "mw": 157.21 }, { "smiles": "CCC(C)OC(=O)CCN1CC1", "cid": 32041, "name": "Compound_32041", "mw": 171.24 }, { "smiles": "CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)C(=O)N)OC", "cid": 32042, "name": "Compound_32042", "mw": 305.38 }, { "smiles": "CC1=NC2=C(O1)CCC3=CC=CC=C3C2=C4CCN(CC4)C", "cid": 32043, "name": "Compound_32043", "mw": 294.4 }, { "smiles": "CCC(C)(C(=O)O)NC(=O)CSP(=S)(OCC)OCC", "cid": 32044, "name": "Compound_32044", "mw": 343.41 }, { "smiles": "CCCCCC(CCCCC)O", "cid": 32045, "name": "Compound_32045", "mw": 172.31 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N=CC2=C(NN(C2=O)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 32046, "name": "Compound_32046", "mw": 411.46 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N=CC2=C(N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)O", "cid": 32047, "name": "Compound_32047", "mw": 427.46 }, { "smiles": "C1CN=C(N1)COC2=CC(=C(C=C2)Cl)Cl.Cl", "cid": 32048, "name": "Compound_32048", "mw": 281.57 }, { "smiles": "C1CN=C(N1)COC2=CC(=C(C=C2)Cl)Cl", "cid": 32049, "name": "Compound_32049", "mw": 245.11 }, { "smiles": "C1CN(CCC2=C1C3=CC=CC=C3N2)CCCC(=O)C4=CC=C(C=C4)F", "cid": 32050, "name": "Compound_32050", "mw": 350.44 }, { "smiles": "CC=CC(=O)C1=C(CCCC1(C)C)C", "cid": 32052, "name": "Compound_32052", "mw": 192.3 }, { "smiles": "CCNCCNC1=CC=CC=C1", "cid": 32053, "name": "Compound_32053", "mw": 164.25 }, { "smiles": "CC(=C)C1C(C=CCC1=C)O", "cid": 32054, "name": "Compound_32054", "mw": 150.22 }, { "smiles": "CC(CC1=CC=C(C=C1)C2=CC=CC=C2)[NH3+].[Cl-]", "cid": 32055, "name": "Compound_32055", "mw": 247.77 }, { "smiles": "CC(CC1=CC=C(C=C1)C2=CC=CC=C2)N", "cid": 32056, "name": "Compound_32056", "mw": 211.31 }, { "smiles": "CC1=CC2=C(C=C1)SCC3=CC=CC=C3C2=CCCN(C)C", "cid": 32058, "name": "Compound_32058", "mw": 309.48 }, { "smiles": "CN(C)CCCC1C2=CC=CC=C2CS(=O)(=O)C3=CC=CC=C13", "cid": 32060, "name": "Compound_32060", "mw": 329.47 }, { "smiles": "C[NH+](C)CCC1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)O.[Cl-]", "cid": 32061, "name": "Compound_32061", "mw": 367.9 }, { "smiles": "CN(C)CCC1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)O", "cid": 32062, "name": "Compound_32062", "mw": 331.44 }, { "smiles": "C(CO)N(CCO)C(=S)S", "cid": 32064, "name": "Compound_32064", "mw": 181.28 }, { "smiles": "CC1CCC2=NC=CN=C12", "cid": 32065, "name": "Compound_32065", "mw": 134.18 }, { "smiles": "CC1=C(C=C(C=C1Cl)Cl)Cl", "cid": 32066, "name": "Compound_32066", "mw": 195.48 }, { "smiles": "CC1=CC(=C(N1)C)C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C", "cid": 32067, "name": "Compound_32067", "mw": 538.69 }, { "smiles": "C1(=NC(NC1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)N", "cid": 32068, "name": "Compound_32068", "mw": 357.1 }, { "smiles": "CC1(CCCC=C1)O", "cid": 32069, "name": "Compound_32069", "mw": 112.17 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CCC[NH+]2CCN(CC2)C3=CC(=CC=C3)F.[Cl-]", "cid": 32070, "name": "Compound_32070", "mw": 452.95 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CCCN2CCN(CC2)C3=CC(=CC=C3)F", "cid": 32071, "name": "Compound_32071", "mw": 416.49 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CCC[NH+]2CCN(CC2)C3=CC=C(C=C3)F.[Cl-]", "cid": 32072, "name": "Compound_32072", "mw": 452.95 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CCCN2CCN(CC2)C3=CC=C(C=C3)F", "cid": 32073, "name": "Compound_32073", "mw": 416.49 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CCC[NH+]2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F.[Cl-]", "cid": 32074, "name": "Compound_32074", "mw": 502.96 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CCCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F", "cid": 32075, "name": "Compound_32075", "mw": 466.5 }, { "smiles": "CC(CC1=CC=CC=C1)[NH2+]CC(=O)C2=CC(=C(C(=C2)OC)OC)OC.[Br-]", "cid": 32076, "name": "Compound_32076", "mw": 424.34 }, { "smiles": "CC(CC1=CC=CC=C1)NCC(=O)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 32077, "name": "Compound_32077", "mw": 343.42 }, { "smiles": "CC(CC1=CC=CC=C1)NC(=O)CC(=O)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 32078, "name": "Compound_32078", "mw": 371.43 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)C[NH2+]C2CCCCC2.[Br-]", "cid": 32079, "name": "Compound_32079", "mw": 388.3 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CNC2CCCCC2", "cid": 32080, "name": "Compound_32080", "mw": 307.39 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CC(=O)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 32081, "name": "Compound_32081", "mw": 357.41 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CC(=O)NC2=CC=CC=N2", "cid": 32082, "name": "Compound_32082", "mw": 330.34 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)C[NH+]2CCOCC2.[Br-]", "cid": 32083, "name": "Compound_32083", "mw": 376.25 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCOCC2", "cid": 32084, "name": "Compound_32084", "mw": 295.34 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CC(=O)N2CCOCC2", "cid": 32085, "name": "Compound_32085", "mw": 323.35 }, { "smiles": "C[NH+](C)CCCC1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)O.[Cl-]", "cid": 32086, "name": "Compound_32086", "mw": 381.93 }, { "smiles": "CN(C)CCCC1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)O", "cid": 32087, "name": "Compound_32087", "mw": 345.46 }, { "smiles": "C[NH+](C)CCCC1C2=CC=CC=C2C(=O)C3=CC=CC=C3S1(=O)=O.[Cl-]", "cid": 32088, "name": "Compound_32088", "mw": 379.91 }, { "smiles": "CN(C)CCCC1C2=CC=CC=C2C(=O)C3=CC=CC=C3S1(=O)=O", "cid": 32089, "name": "Compound_32089", "mw": 343.45 }, { "smiles": "C[NH+](C)CCC1C2=CC=CC=C2C(=O)C3=CC=CC=C3S1(=O)=O.[Cl-]", "cid": 32090, "name": "Compound_32090", "mw": 365.88 }, { "smiles": "CN(C)CCC1C2=CC=CC=C2C(=O)C3=CC=CC=C3S1(=O)=O", "cid": 32091, "name": "Compound_32091", "mw": 329.42 }, { "smiles": "C1=CC=C2C(=C1)NC3=C(N2)C(=O)C(=O)C(=O)C3=O", "cid": 32092, "name": "Compound_32092", "mw": 242.19 }, { "smiles": "CC1=NC=CN=C1C(=O)C", "cid": 32093, "name": "Compound_32093", "mw": 136.15 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)OC(=O)C2=CC=C(C=C2)N", "cid": 32094, "name": "Compound_32094", "mw": 257.25 }, { "smiles": "CCN1C=C(C(=O)C2=CC3=C(C=C21)OCCO3)C(=O)O", "cid": 32096, "name": "Compound_32096", "mw": 275.26 }, { "smiles": "CC1CCCC(=C)CC1", "cid": 32097, "name": "Compound_32097", "mw": 124.23 }, { "smiles": "C1=CC2=C(C=C1Br)C=C(S2)CC[NH3+].[Cl-]", "cid": 32098, "name": "Compound_32098", "mw": 292.63 }, { "smiles": "C1=CC2=C(C=C1Br)C=C(S2)CCN", "cid": 32099, "name": "Compound_32099", "mw": 256.17 }, { "smiles": "C1CN(CCC1(C#N)O)CCC2=CC=CC=C2", "cid": 32100, "name": "Compound_32100", "mw": 230.31 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)O)N", "cid": 32102, "name": "Compound_32102", "mw": 287.25 }, { "smiles": "CC1(O[C@@H]2CC3C4CC[C@@H]5CC6=C(CC5([C@]4(C(CC3([C@@]2(O1)C(=O)CO)C)O)F)C)C=NN6C7=CC=CC=C7)C", "cid": 32103, "name": "Compound_32103", "mw": 538.66 }, { "smiles": "CN1CC(C2=C(C1C(=O)OC)C=CC(=C2)O)O", "cid": 32104, "name": "Compound_32104", "mw": 237.25 }, { "smiles": "CC(C)CCOC(=O)C1C2=C(C=C(C=C2)O)C(CN1C)O", "cid": 32105, "name": "Compound_32105", "mw": 293.36 }, { "smiles": "CCOC(=O)C1C2=C(C=C(C=C2)O)C(CN1)O", "cid": 32106, "name": "Compound_32106", "mw": 237.25 }, { "smiles": "CC(C)COC(=O)C1C2=C(C=C(C=C2)O)C(CN1)O", "cid": 32107, "name": "Compound_32107", "mw": 265.31 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C2=CN=CC=C2", "cid": 32108, "name": "Compound_32108", "mw": 213.24 }, { "smiles": "C1=CC2=C(C=CN=C2C=C1Cl)NN", "cid": 32109, "name": "Compound_32109", "mw": 193.64 }, { "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(=O)O)O)Cl", "cid": 32110, "name": "Compound_32110", "mw": 297.14 }, { "smiles": "C1=CC(=CC=C1C(C(CO)NC(=O)CO)O)[N+](=O)[O-]", "cid": 32112, "name": "Compound_32112", "mw": 270.24 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OC", "cid": 32113, "name": "Compound_32113", "mw": 226.28 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)NCCN", "cid": 32114, "name": "Compound_32114", "mw": 260.77 }, { "smiles": "C[NH+](C)CC[NH2+]C(C1=CC=CC=C1)C2=CC=C(C=C2)Cl.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 32115, "name": "Compound_32115", "mw": 468.89 }, { "smiles": "CN(C)CCNC(C1=CC=CC=C1)C2=CC=C(C=C2)Cl", "cid": 32116, "name": "Compound_32116", "mw": 288.82 }, { "smiles": "C[NH+](C)CC[NH+](C)C(C1=CC=CC=C1)C2=CC=C(C=C2)Cl.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 32117, "name": "Compound_32117", "mw": 482.92 }, { "smiles": "CN(C)CCN(C)C(C1=CC=CC=C1)C2=CC=C(C=C2)Cl", "cid": 32118, "name": "Compound_32118", "mw": 302.85 }, { "smiles": "CCCN(CCC)CCNC(C1=CC=CC=C1)C2=CC=C(C=C2)Cl", "cid": 32119, "name": "Compound_32119", "mw": 344.93 }, { "smiles": "CCCCN(CCCC)CCNC(C1=CC=CC=C1)C2=CC=C(C=C2)Cl", "cid": 32120, "name": "Compound_32120", "mw": 372.98 }, { "smiles": "CCC[NH2+]CC[NH+](C)C(C1=CC=CC=C1)C2=CC=C(C=C2)Cl.C(=O)(C(=O)[O-])[O-]", "cid": 32121, "name": "Compound_32121", "mw": 406.91 }, { "smiles": "CCCNCCN(C)C(C1=CC=CC=C1)C2=CC=C(C=C2)Cl", "cid": 32122, "name": "Compound_32122", "mw": 316.88 }, { "smiles": "CC(C)CNCCNC(C1=CC=CC=C1)C2=CC=C(C=C2)Cl", "cid": 32123, "name": "Compound_32123", "mw": 316.88 }, { "smiles": "C1CCC(CC1)NCCNC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl", "cid": 32124, "name": "Compound_32124", "mw": 342.91 }, { "smiles": "CCC[NH2+]CC[NH2+]C(C1=CC=CC=C1)C2=CC=C(C=C2)Cl.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 32125, "name": "Compound_32125", "mw": 482.92 }, { "smiles": "CCCNCCNC(C1=CC=CC=C1)C2=CC=C(C=C2)Cl", "cid": 32126, "name": "Compound_32126", "mw": 302.85 }, { "smiles": "CN1C2=C(CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C41.[Cl-]", "cid": 32127, "name": "Compound_32127", "mw": 400.93 }, { "smiles": "CN1C2=C(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C41", "cid": 32128, "name": "Compound_32128", "mw": 364.46 }, { "smiles": "COC1=CC=CC2=C1C3=C(N2)CC[NH+](CC3)CCCC(=O)C4=CC=C(C=C4)F.[Cl-]", "cid": 32129, "name": "Compound_32129", "mw": 416.92 }, { "smiles": "COC1=CC=CC2=C1C3=C(N2)CCN(CC3)CCCC(=O)C4=CC=C(C=C4)F", "cid": 32130, "name": "Compound_32130", "mw": 380.46 }, { "smiles": "COC1=CC2=C(C=C1)NC3=C2CC[NH+](CC3)CCCC(=O)C4=CC=C(C=C4)F.C1CCC(CC1)NS(=O)(=O)[O-]", "cid": 32131, "name": "Compound_32131", "mw": 559.7 }, { "smiles": "COC1=CC2=C(C=C1)NC3=C2CCN(CC3)CCCC(=O)C4=CC=C(C=C4)F", "cid": 32132, "name": "Compound_32132", "mw": 380.46 }, { "smiles": "CC(CN1CCN(CC1)C(=O)CC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)O", "cid": 32133, "name": "Compound_32133", "mw": 386.92 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "cid": 32134, "name": "Compound_32134", "mw": 475.08 }, { "smiles": "C1CN(CCN1CCC2=CC=CC=C2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "cid": 32135, "name": "Compound_32135", "mw": 433.0 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "cid": 32136, "name": "Compound_32136", "mw": 434.97 }, { "smiles": "CC1=CC=C(C=C1)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "cid": 32137, "name": "Compound_32137", "mw": 418.97 }, { "smiles": "C1CN(CCN1C2=CC=CC=N2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "cid": 32138, "name": "Compound_32138", "mw": 405.93 }, { "smiles": "CC1=CC=CC=C1N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "cid": 32139, "name": "Compound_32139", "mw": 418.97 }, { "smiles": "CC1=CC(=CC=C1)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "cid": 32140, "name": "Compound_32140", "mw": 418.97 }, { "smiles": "C1CCC(CC1)CNC2=CC(=O)C3=CC=CC=C3C2=O", "cid": 32141, "name": "Compound_32141", "mw": 269.34 }, { "smiles": "CC1C(CC2=CC=CC=C2O1)N(C)C", "cid": 32142, "name": "Compound_32142", "mw": 191.27 }, { "smiles": "CC1=CC(=CC=C1)CN2CCN(CC2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "cid": 32143, "name": "Compound_32143", "mw": 433.0 }, { "smiles": "CN(C)CC(C1=CC=CC2=CC=CC=C21)O", "cid": 32144, "name": "Compound_32144", "mw": 215.3 }, { "smiles": "C1CN(CCN1C2=NC=CS2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "cid": 32145, "name": "Compound_32145", "mw": 411.96 }, { "smiles": "CCN(CC)CCNC(C1=CC=CC=C1)C2=CC=C(C=C2)Cl", "cid": 32146, "name": "Compound_32146", "mw": 316.88 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CC[NH2+]C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4.C(=O)(C(=O)[O-])[O-]", "cid": 32147, "name": "Compound_32147", "mw": 531.05 }, { "smiles": "C1=CC=C(C=C1)CN(CCNC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4", "cid": 32148, "name": "Compound_32148", "mw": 441.02 }, { "smiles": "COC1=C(C2=C(C=C1)C(=CC=C2)N)OC", "cid": 32149, "name": "Compound_32149", "mw": 203.24 }, { "smiles": "CNC1=CC=CC2=C1C=CC(=C2OC)OC", "cid": 32150, "name": "Compound_32150", "mw": 217.27 }, { "smiles": "CN(C)C1=CC=CC2=C1C=CC(=C2OC)OC", "cid": 32151, "name": "Compound_32151", "mw": 231.29 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC(=C2)CC(=O)O", "cid": 32153, "name": "Compound_32153", "mw": 212.25 }, { "smiles": "CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl", "cid": 32154, "name": "Compound_32154", "mw": 256.13 }, { "smiles": "CC1=C(C(=CC=C1)C)NCCNC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl", "cid": 32156, "name": "Compound_32156", "mw": 364.92 }, { "smiles": "C[NH+](C)CCOC(=O)C1=C(C(=CC=C1)OC)O.[Cl-]", "cid": 32157, "name": "Compound_32157", "mw": 275.73 }, { "smiles": "CN(C)CCOC(=O)C1=C(C(=CC=C1)OC)O", "cid": 32158, "name": "Compound_32158", "mw": 239.27 }, { "smiles": "CCOC1=C(C=CC=C1OC)C(=O)OCC[NH+](C)C.[Cl-]", "cid": 32159, "name": "Compound_32159", "mw": 303.79 }, { "smiles": "CCOC1=C(C=CC=C1OC)C(=O)OCCN(C)C", "cid": 32160, "name": "Compound_32160", "mw": 267.32 }, { "smiles": "COC1=CC=CC(=C1O)C(=O)OCC[NH+]2CCOCC2.[Cl-]", "cid": 32161, "name": "Compound_32161", "mw": 317.77 }, { "smiles": "COC1=CC=CC(=C1O)C(=O)OCCN2CCOCC2", "cid": 32162, "name": "Compound_32162", "mw": 281.31 }, { "smiles": "CCCCOC1=C(C=CC=C1OC)C(=O)OCC[NH+](C)C.[Cl-]", "cid": 32163, "name": "Compound_32163", "mw": 331.84 }, { "smiles": "CCCCOC1=C(C=CC=C1OC)C(=O)OCCN(C)C", "cid": 32164, "name": "Compound_32164", "mw": 295.38 }, { "smiles": "CCCOC1=C(C=CC=C1OC)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 32165, "name": "Compound_32165", "mw": 345.87 }, { "smiles": "CCCOC1=C(C=CC=C1OC)C(=O)OCCN(CC)CC", "cid": 32166, "name": "Compound_32166", "mw": 309.41 }, { "smiles": "CCCOC1=C(C=CC=C1OC)C(=O)OCC[NH+]2CCOCC2.[Cl-]", "cid": 32167, "name": "Compound_32167", "mw": 359.85 }, { "smiles": "CCCOC1=C(C=CC=C1OC)C(=O)OCCN2CCOCC2", "cid": 32168, "name": "Compound_32168", "mw": 323.39 }, { "smiles": "CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)OC.Cl", "cid": 32169, "name": "Compound_32169", "mw": 320.84 }, { "smiles": "CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)OC", "cid": 32170, "name": "Compound_32170", "mw": 284.38 }, { "smiles": "CCCCOC1=C(C=CC=C1OC)C(=O)OCC[NH+]2CCOCC2.[Cl-]", "cid": 32171, "name": "Compound_32171", "mw": 373.88 }, { "smiles": "CCCCOC1=C(C=CC=C1OC)C(=O)OCCN2CCOCC2", "cid": 32172, "name": "Compound_32172", "mw": 337.42 }, { "smiles": "CCCCOC1=C(C=CC=C1OC)C(=O)OCCN(C)C.CI", "cid": 32173, "name": "Compound_32173", "mw": 437.32 }, { "smiles": "CCCCOC1=C(C=CC=C1OC)C(=O)OCC[NH2+]C(C)C.[Cl-]", "cid": 32174, "name": "Compound_32174", "mw": 345.87 }, { "smiles": "CCCCOC1=C(C=CC=C1OC)C(=O)OCCNC(C)C", "cid": 32175, "name": "Compound_32175", "mw": 309.41 }, { "smiles": "COC1=CC2=C(C=C1)C=C(C=C2)CC(=O)O", "cid": 32176, "name": "Compound_32176", "mw": 216.24 }, { "smiles": "C1CCCCN(CCC1)C=CC=CC=[N+]2CCCCCCCC2.[Cl-]", "cid": 32177, "name": "Compound_32177", "mw": 352.99 }, { "smiles": "CC1=NSC(=C1C(=O)NC2=CC=CC=C2)NC(=O)C3=CC=CC=C3", "cid": 32181, "name": "Compound_32181", "mw": 337.4 }, { "smiles": "CC1=NSC(=C1C(=O)NC2CCCCC2)NC(=O)C3=CC=CC=C3", "cid": 32182, "name": "Compound_32182", "mw": 343.45 }, { "smiles": "C1=CC=C(C=C1)CC(=O)N(CC(=O)O)C2=CC=CC=C2", "cid": 32183, "name": "Compound_32183", "mw": 269.3 }, { "smiles": "CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2", "cid": 32184, "name": "Compound_32184", "mw": 313.32 }, { "smiles": "CC1=CC=CC=C1NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)N6CCOCC6)NC7=CC=CC=C7C)S(=O)(=O)[O-])S(=O)(=O)[O-])N8CCOCC8.[Na+].[Na+]", "cid": 32185, "name": "Compound_32185", "mw": 952.99 }, { "smiles": "CC1=CC=CC=C1NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)N6CCOCC6)NC7=CC=CC=C7C)S(=O)(=O)O)S(=O)(=O)O)N8CCOCC8", "cid": 32186, "name": "Compound_32186", "mw": 909.02 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C(=CC=C1)OC)O.[Cl-]", "cid": 32187, "name": "Compound_32187", "mw": 303.79 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C(=CC=C1)OC)O", "cid": 32188, "name": "Compound_32188", "mw": 267.32 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C(=CC=C1)OC)OCC.[Cl-]", "cid": 32189, "name": "Compound_32189", "mw": 331.84 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C(=CC=C1)OC)OCC", "cid": 32190, "name": "Compound_32190", "mw": 295.38 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C(=CC5=CC=CC(=C54)C=C3)O", "cid": 32191, "name": "Compound_32191", "mw": 268.31 }, { "smiles": "CC(C)C1=CC2=C(C=C1)[C@@]3(CCC[C@]([C@H]3CC2)(C)C=O)C", "cid": 32192, "name": "Compound_32192", "mw": 284.44 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)C(=O)CCl", "cid": 32193, "name": "Compound_32193", "mw": 242.7 }, { "smiles": "C1=CC=C(C(=C1)C=NNC(=O)CSC2=NC3=CC=CC=C3S2)O", "cid": 32194, "name": "Compound_32194", "mw": 343.43 }, { "smiles": "CC1NCCS1", "cid": 32196, "name": "Compound_32196", "mw": 103.19 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCC[NH2+]CCC(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 32197, "name": "Compound_32197", "mw": 500.04 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCNCCC(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 32198, "name": "Compound_32198", "mw": 463.57 }, { "smiles": "CC1=C(C(=CC=C1)C)N=CN(C)C", "cid": 32199, "name": "Compound_32199", "mw": 176.26 }, { "smiles": "CCCOC1=C(C=CC=C1OC)C(=O)OCC[NH+](C)C.[Cl-]", "cid": 32200, "name": "Compound_32200", "mw": 317.81 }, { "smiles": "CCCOC1=C(C=CC=C1OC)C(=O)OCCN(C)C", "cid": 32201, "name": "Compound_32201", "mw": 281.35 }, { "smiles": "CCOC(=O)CN=C=S", "cid": 32202, "name": "Compound_32202", "mw": 145.18 }, { "smiles": "C1=CC(=CC=C1N=C(N)N)O", "cid": 32204, "name": "Compound_32204", "mw": 151.17 }, { "smiles": "CC1CCCC1O", "cid": 32205, "name": "Compound_32205", "mw": 100.16 }, { "smiles": "C1=C2C(=CC(=C1Cl)Cl)SC(=N2)N", "cid": 32206, "name": "Compound_32206", "mw": 219.1 }, { "smiles": "CCCCCC(C)(C=C)O", "cid": 32207, "name": "Compound_32207", "mw": 142.24 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO)N", "cid": 32208, "name": "Compound_32208", "mw": 253.26 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO)O", "cid": 32209, "name": "Compound_32209", "mw": 254.24 }, { "smiles": "CCN(CC)CCNC1=C(C=C(C=C1)Cl)[N+](=O)[O-]", "cid": 32210, "name": "Compound_32210", "mw": 271.75 }, { "smiles": "CC1=CC=CC=C1NC(=O)C2=CC(=C(C=C2)OCC[NH+](C)C)C(=O)OC.[Cl-]", "cid": 32211, "name": "Compound_32211", "mw": 392.88 }, { "smiles": "CC1=CC=CC=C1NC(=O)C2=CC(=C(C=C2)OCCN(C)C)C(=O)OC", "cid": 32212, "name": "Compound_32212", "mw": 356.42 }, { "smiles": "C1CN1CCC(=O)OCC(F)(F)F", "cid": 32213, "name": "Compound_32213", "mw": 197.16 }, { "smiles": "C1CCC(CC1)OC(=O)CCN2CC2", "cid": 32214, "name": "Compound_32214", "mw": 197.28 }, { "smiles": "C1CN1CCC(=O)OCC2=CC=CC=C2", "cid": 32215, "name": "Compound_32215", "mw": 205.26 }, { "smiles": "COCCOC(=O)CCN1CC1", "cid": 32216, "name": "Compound_32216", "mw": 173.21 }, { "smiles": "C1CN1CCC(=O)OCC(C(F)F)(F)F", "cid": 32217, "name": "Compound_32217", "mw": 229.17 }, { "smiles": "C1CN1CCC(=O)OCC(C(F)(F)F)(F)F", "cid": 32218, "name": "Compound_32218", "mw": 247.16 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C2(C(O2)(Cl)Cl)C(=O)N", "cid": 32219, "name": "Compound_32219", "mw": 300.96 }, { "smiles": "CCCCCCOC1=NC(=NC(=N1)N)N", "cid": 32220, "name": "Compound_32220", "mw": 211.27 }, { "smiles": "CCCCCCCCCCCCOC1=NC(=NC(=N1)N)N", "cid": 32221, "name": "Compound_32221", "mw": 295.43 }, { "smiles": "CCC(C)COC(=O)C=CC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OC", "cid": 32222, "name": "Compound_32222", "mw": 351.45 }, { "smiles": "C[NH+]1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)Cl.C(=CC(=O)[O-])C(=O)O", "cid": 32223, "name": "Compound_32223", "mw": 442.9 }, { "smiles": "CN1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)Cl", "cid": 32224, "name": "Compound_32224", "mw": 326.83 }, { "smiles": "CN1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)OC", "cid": 32226, "name": "Compound_32226", "mw": 322.41 }, { "smiles": "CCCOC(C)(C)C1=CC=CC=C1", "cid": 32227, "name": "Compound_32227", "mw": 178.28 }, { "smiles": "CC(=O)NC1C=NC(=NO1)C2=CC=C(O2)[N+](=O)[O-]", "cid": 32228, "name": "Compound_32228", "mw": 252.19 }, { "smiles": "C1=CC(=CC=C1NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "cid": 32229, "name": "Compound_32229", "mw": 900.24 }, { "smiles": "CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C", "cid": 32230, "name": "Compound_32230", "mw": 353.49 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C(=O)C[NH+]2C=CN=C2.[N+](=O)([O-])[O-]", "cid": 32231, "name": "Compound_32231", "mw": 318.12 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C(=O)CN2C=CN=C2", "cid": 32232, "name": "Compound_32232", "mw": 255.1 }, { "smiles": "C1=CC=C(C(=C1)C(=O)C[NH+]2C=CN=C2)Cl.[N+](=O)([O-])[O-]", "cid": 32233, "name": "Compound_32233", "mw": 283.67 }, { "smiles": "C1=CC=C(C(=C1)C(=O)CN2C=CN=C2)Cl", "cid": 32234, "name": "Compound_32234", "mw": 220.66 }, { "smiles": "C1=CC=C(C=C1)C(=O)CN2C=CN=C2", "cid": 32235, "name": "Compound_32235", "mw": 186.21 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C[NH+]2C=CN=C2.[N+](=O)([O-])[O-]", "cid": 32236, "name": "Compound_32236", "mw": 279.25 }, { "smiles": "COC1=CC=C(C=C1)C(=O)CN2C=CN=C2", "cid": 32237, "name": "Compound_32237", "mw": 216.24 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)O", "cid": 32238, "name": "Compound_32238", "mw": 257.12 }, { "smiles": "C1=CC=C(C=C1)C(CN2C=CN=C2)O", "cid": 32239, "name": "Compound_32239", "mw": 188.23 }, { "smiles": "CC1=CC(=O)C(C1)(C)C", "cid": 32240, "name": "Compound_32240", "mw": 124.18 }, { "smiles": "CC(C)C1=CC2=C(C=C1)C=C(C=C2)C(C)C", "cid": 32241, "name": "Compound_32241", "mw": 212.34 }, { "smiles": "C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4(C5CCC6[C@]7([C@]5(C[C@]4(C3CN2C1)O)O[C@@]6([C@@H](CC7)OC(=O)C)OC(=O)C)C)O)OC(=O)C)O)(C)O", "cid": 32242, "name": "Compound_32242", "mw": 635.75 }, { "smiles": "C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4(C5CCC6[C@]7([C@]5(C[C@]4(C3CN2C1)O)O[C@@]6([C@@H](CC7)OC(=O)C)OC(=O)C)C)O)O)O)(C)O", "cid": 32243, "name": "Compound_32243", "mw": 593.71 }, { "smiles": "C1CN1CCC(=O)OCC(C(C(F)(F)F)(F)F)(F)F", "cid": 32246, "name": "Compound_32246", "mw": 297.17 }, { "smiles": "CCN(CC)CCN1C2=C3C(=C(C=C2)C)SC4=CC=CC=C4C3=N1", "cid": 32247, "name": "Compound_32247", "mw": 337.49 }, { "smiles": "CCN(CC)CCN1C2=C3C(=C(C=C2)CO)SC4=CC=CC=C4C3=N1", "cid": 32248, "name": "Compound_32248", "mw": 353.49 }, { "smiles": "CCN(CC)CCN1C2=C3C(=C(C=C2)CO)SC4=C(C3=N1)C=CC(=C4)Cl", "cid": 32249, "name": "Compound_32249", "mw": 387.94 }, { "smiles": "C1=CC(=CC=C1C(=O)C[NH+]2C=CN=C2)Cl.[Cl-]", "cid": 32250, "name": "Compound_32250", "mw": 257.12 }, { "smiles": "C1=CC(=CC=C1C(=O)CN2C=CN=C2)Cl", "cid": 32251, "name": "Compound_32251", "mw": 220.66 }, { "smiles": "C1CC2CC1CC2(C(C3=CC=CC=C3)C(=O)O)O", "cid": 32252, "name": "Compound_32252", "mw": 246.31 }, { "smiles": "CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C", "cid": 32253, "name": "Compound_32253", "mw": 274.1 }, { "smiles": "CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)C[N+]4=NOC(=C4)[O-])SC2)C(=O)[O-].[Na+]", "cid": 32254, "name": "Compound_32254", "mw": 492.5 }, { "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)NC4=CC5=C(C=C4)C6=CC=CC=C6C5", "cid": 32257, "name": "Compound_32257", "mw": 402.5 }, { "smiles": "C1CN(C(=N1)NC2=NC=C(S2)[N+](=O)[O-])CCO", "cid": 32258, "name": "Compound_32258", "mw": 257.27 }, { "smiles": "CCOC(=O)N(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)S(=O)(=O)C(F)(F)F", "cid": 32259, "name": "Compound_32259", "mw": 401.36 }, { "smiles": "C1=CC=C(C=C1)NC(=[NH+]C2=CC=CC=C2)N.[Cl-]", "cid": 32260, "name": "Compound_32260", "mw": 247.73 }, { "smiles": "CC=C(C=O)Br", "cid": 32261, "name": "Compound_32261", "mw": 148.99 }, { "smiles": "C1=CC=C(C=C1)C2=NSC(=N2)Cl", "cid": 32262, "name": "Compound_32262", "mw": 196.66 }, { "smiles": "CCOC1=CC(=O)C(=CC1=O)NC(=O)C", "cid": 32263, "name": "Compound_32263", "mw": 209.2 }, { "smiles": "C[NH+](C)CCN1C2=C(C(=CC=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C31.[Cl-]", "cid": 32264, "name": "Compound_32264", "mw": 347.8 }, { "smiles": "CN(C)CCN1C2=C(C(=CC=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C31", "cid": 32265, "name": "Compound_32265", "mw": 311.34 }, { "smiles": "C[NH+](C)CCCN1C2=C(C(=CC=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C31.[Cl-]", "cid": 32266, "name": "Compound_32266", "mw": 361.83 }, { "smiles": "CN(C)CCCN1C2=C(C(=CC=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C31", "cid": 32267, "name": "Compound_32267", "mw": 325.37 }, { "smiles": "CC1(CC(C(O1)(C)C)(C#C)O)C", "cid": 32268, "name": "Compound_32268", "mw": 168.24 }, { "smiles": "CCN(CC)CC[NH+]1CCN(CC1)CCCCNC(=O)OCC.[Cl-]", "cid": 32269, "name": "Compound_32269", "mw": 364.96 }, { "smiles": "CCN(CC)CCN1CCN(CC1)CCCCNC(=O)OCC", "cid": 32270, "name": "Compound_32270", "mw": 328.5 }, { "smiles": "C1C2CC3CC1CC(C2)NC3.Cl", "cid": 32271, "name": "Compound_32271", "mw": 187.71 }, { "smiles": "C1C2CC3CC1CC(C2)NC3", "cid": 32272, "name": "Compound_32272", "mw": 151.25 }, { "smiles": "CCC1(CC(OC1(C)C)(C)C)O", "cid": 32273, "name": "Compound_32273", "mw": 172.27 }, { "smiles": "CC(=O)C1(CC(OC1(C)C)(C)C)O", "cid": 32274, "name": "Compound_32274", "mw": 186.25 }, { "smiles": "CC1=C(C=CC(=C1)F)NC(=O)C2=CC(=CC(=C2O)C3=CC=C(C=C3)Cl)Cl", "cid": 32275, "name": "Compound_32275", "mw": 390.24 }, { "smiles": "CCOC(=O)C(C(C)C)NN.Cl", "cid": 32276, "name": "Compound_32276", "mw": 196.68 }, { "smiles": "CCOC(=O)C(C(C)C)NN", "cid": 32277, "name": "Compound_32277", "mw": 160.22 }, { "smiles": "COC1=C(C=C(C=C1Cl)C(=O)OC)Cl", "cid": 32278, "name": "Compound_32278", "mw": 235.07 }, { "smiles": "CCC(C1=CC=CC=C1)[NH3+].[Cl-]", "cid": 32279, "name": "Compound_32279", "mw": 171.67 }, { "smiles": "CCCCCCC(C)[NH3+].[Cl-]", "cid": 32280, "name": "Compound_32280", "mw": 165.71 }, { "smiles": "C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N", "cid": 32281, "name": "Compound_32281", "mw": 362.39 }, { "smiles": "CC1=CC=C(C=C1)CCCC(=O)OC", "cid": 32282, "name": "Compound_32282", "mw": 192.26 }, { "smiles": "CC(C)CC(=O)NN", "cid": 32283, "name": "Compound_32283", "mw": 116.16 }, { "smiles": "C1=CC=C(C=C1)CC2=CC(=CO2)C(=O)O", "cid": 32284, "name": "Compound_32284", "mw": 202.21 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)N", "cid": 32285, "name": "Compound_32285", "mw": 183.21 }, { "smiles": "CCOC(=O)C=CC1=CC=CC=C1S(=O)(=O)N", "cid": 32286, "name": "Compound_32286", "mw": 255.29 }, { "smiles": "CCC(C)OC(=O)C=CC1=CC=CC=C1S(=O)(=O)N", "cid": 32289, "name": "Compound_32289", "mw": 283.35 }, { "smiles": "CCOP(=O)(CCl)CBr", "cid": 32290, "name": "Compound_32290", "mw": 235.44 }, { "smiles": "CCOP(=O)(CC)CCl", "cid": 32291, "name": "Compound_32291", "mw": 170.58 }, { "smiles": "CCCCCCP(=O)(CC)OCC", "cid": 32292, "name": "Compound_32292", "mw": 206.27 }, { "smiles": "CCC(C(=O)O)OC1=C(C=C(C(=C1I)NC(=O)C)I)I", "cid": 32293, "name": "Compound_32293", "mw": 614.94 }, { "smiles": "CCCN(C1=C(C(=C(C=C1I)I)OCC(=O)O)I)C(=O)C", "cid": 32294, "name": "Compound_32294", "mw": 628.97 }, { "smiles": "CCCCN(C1=C(C(=C(C=C1I)I)OCC(=O)O)I)C(=O)C", "cid": 32295, "name": "Compound_32295", "mw": 643.0 }, { "smiles": "CCC(C(=O)O)OC1=C(C=C(C(=C1I)N(CC)C(=O)C)I)I", "cid": 32297, "name": "Compound_32297", "mw": 643.0 }, { "smiles": "CCCCC(C(=O)O)OC1=C(C=C(C(=C1I)N(C)C(=O)C)I)I", "cid": 32298, "name": "Compound_32298", "mw": 657.02 }, { "smiles": "CCCCC(C(=O)O)OC1=C(C=C(C(=C1I)N(CC)C(=O)C)I)I", "cid": 32299, "name": "Compound_32299", "mw": 671.05 }, { "smiles": "CCCCC(C(=O)O)OC1=C(C=C(C(=C1I)N(CCC)C(=O)C)I)I", "cid": 32300, "name": "Compound_32300", "mw": 685.08 }, { "smiles": "CCCCC(C(=O)O)OC1=C(C=C(C(=C1I)N(CCCC)C(=O)C)I)I", "cid": 32301, "name": "Compound_32301", "mw": 699.11 }, { "smiles": "CCC(C(=O)O)OC1=C(C=C(C(=C1I)N(C)C(=O)CC)I)I", "cid": 32302, "name": "Compound_32302", "mw": 643.0 }, { "smiles": "CCC(C(=O)O)OC1=C(C=C(C(=C1I)N(CC)C(=O)CC)I)I", "cid": 32303, "name": "Compound_32303", "mw": 657.02 }, { "smiles": "CCCC(=O)N(CC)C1=C(C(=C(C=C1I)I)OC(CC)C(=O)O)I", "cid": 32304, "name": "Compound_32304", "mw": 671.05 }, { "smiles": "CCCCC(C(=O)O)OC1=C(C=C(C(=C1I)N(C)C(=O)CC)I)I", "cid": 32305, "name": "Compound_32305", "mw": 671.05 }, { "smiles": "CCCCC(C(=O)O)OC1=C(C=C(C(=C1I)N(CC)C(=O)CC)I)I", "cid": 32306, "name": "Compound_32306", "mw": 685.08 }, { "smiles": "CC1=NSC(=C1)N", "cid": 32307, "name": "Compound_32307", "mw": 114.17 }, { "smiles": "CCN(CC)N=CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]", "cid": 32308, "name": "Compound_32308", "mw": 249.27 }, { "smiles": "C1CCN(C1)N=CC(=O)C2=CC=CC=C2", "cid": 32309, "name": "Compound_32309", "mw": 202.26 }, { "smiles": "C1COCCN1N=CC(=O)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 32310, "name": "Compound_32310", "mw": 263.25 }, { "smiles": "CN1CCN(CC1)N=CC(=O)C2=CC=C(C=C2)C3=CC=CC=C3", "cid": 32311, "name": "Compound_32311", "mw": 307.4 }, { "smiles": "CCN(CC)N=CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2", "cid": 32312, "name": "Compound_32312", "mw": 280.37 }, { "smiles": "C[NH+]1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.[Cl-]", "cid": 32313, "name": "Compound_32313", "mw": 351.32 }, { "smiles": "C1=CC=C(C=C1)CC[NH2+]CC(C2=CC=CC=C2)O.[Cl-]", "cid": 32314, "name": "Compound_32314", "mw": 277.8 }, { "smiles": "CN(C)N=CC(=O)C1=CC=C(C=C1)Cl", "cid": 32315, "name": "Compound_32315", "mw": 210.66 }, { "smiles": "CN(C)N=CC(=O)C1=CC=C(C=C1)OC2=CC=CC=C2", "cid": 32316, "name": "Compound_32316", "mw": 268.32 }, { "smiles": "CCN(CC)N=CC(=O)C1=CC=C(C=C1)Cl", "cid": 32317, "name": "Compound_32317", "mw": 238.72 }, { "smiles": "C1COCCN1N=CC(=O)C2=CC=CC=C2", "cid": 32318, "name": "Compound_32318", "mw": 218.26 }, { "smiles": "C[C@@H](C(C(C)C)(C(=O)OCC1=CC[N@+]2(C1CCC2)[O-])O)O", "cid": 32319, "name": "Compound_32319", "mw": 299.37 }, { "smiles": "CC(C)[N+](C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C.[Cl-]", "cid": 32320, "name": "Compound_32320", "mw": 388.98 }, { "smiles": "CC1=C(C(=CC=C1)C)N(COCC(C)C)C(=O)CCl", "cid": 32321, "name": "Compound_32321", "mw": 283.8 }, { "smiles": "CCCC(C)(COC(=O)N)COC(=O)NC1CC1", "cid": 32322, "name": "Compound_32322", "mw": 258.32 }, { "smiles": "CN1CCC(=CC1)C2(C3C4CCC(C4)CC3O2)C5=CC=CC=C5", "cid": 32323, "name": "Compound_32323", "mw": 309.45 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](C3=CC=C(C=C3)O)N)C(=O)O)C", "cid": 32324, "name": "Compound_32324", "mw": 365.41 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N.O", "cid": 32326, "name": "Compound_32326", "mw": 285.26 }, { "smiles": "CC(=O)[C@@]12[C@@H](C[C@@H]3C1(CC[C@H]4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C6=CC=CC=C6", "cid": 32327, "name": "Compound_32327", "mw": 448.6 }, { "smiles": "CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2.Cl", "cid": 32328, "name": "Compound_32328", "mw": 309.84 }, { "smiles": "CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2", "cid": 32329, "name": "Compound_32329", "mw": 273.38 }, { "smiles": "CC[NH+](CC)CC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2.[Cl-]", "cid": 32330, "name": "Compound_32330", "mw": 333.86 }, { "smiles": "CCN(CC)CC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2", "cid": 32331, "name": "Compound_32331", "mw": 297.4 }, { "smiles": "CCCCCCCCCCC(C[N+](C)(CCO)CC1=CC=CC=C1)O.[Cl-]", "cid": 32332, "name": "Compound_32332", "mw": 386.02 }, { "smiles": "C1=CC2=C(C=C1O)C(=CS2)CC(C(=O)O)N", "cid": 32334, "name": "Compound_32334", "mw": 237.28 }, { "smiles": "C[C@@H]1C[C@@H](CN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)O)C", "cid": 32335, "name": "Compound_32335", "mw": 331.82 }, { "smiles": "CC12CC[C@H]3C([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(CC34C)C=NN5C6=CC=C(C=C6)F", "cid": 32336, "name": "Compound_32336", "mw": 430.57 }, { "smiles": "CC(=O)NC1CC(C(OC1COCC(=O)[C@]2(CCC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)O)CO)O", "cid": 32339, "name": "Compound_32339", "mw": 561.67 }, { "smiles": "C1=CC2=C(C=C1Cl)[I+]C3=C(O2)C=CC(=C3)Cl.OS(=O)(=O)[O-]", "cid": 32340, "name": "Compound_32340", "mw": 461.06 }, { "smiles": "C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)[O-])I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].[Na+].[Na+]", "cid": 32343, "name": "Compound_32343", "mw": 1017.64 }, { "smiles": "C1CC2=CC(=NN=C2C3=CC=CC=C31)NN", "cid": 32344, "name": "Compound_32344", "mw": 212.26 }, { "smiles": "CC1=C(C2=CC(=C(C=C2N1)OC)OC)CCN3CCN(CC3)C4=CC=CC=C4OC", "cid": 32345, "name": "Compound_32345", "mw": 409.53 }, { "smiles": "C1=CC=C2C(=C1)NC(=N2)NC(=O)N", "cid": 32346, "name": "Compound_32346", "mw": 176.18 }, { "smiles": "CN1CC2=CC=CC=C2[C@H]3[C@H]1C4=CC=CC=C4CC3", "cid": 32348, "name": "Compound_32348", "mw": 249.36 }, { "smiles": "CC1CCC2[C@@](C3C(CN2C1)C4CC56C([C@@]4([C@H](C3OC(=O)C)O)O)[C@@H](CC7C5(CCC(C7(O6)O)OC(=O)C)C)O)(C)O", "cid": 32349, "name": "Compound_32349", "mw": 593.71 }, { "smiles": "C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 32350, "name": "Compound_32350", "mw": 731.76 }, { "smiles": "CC(C)NC1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl", "cid": 32354, "name": "Compound_32354", "mw": 475.42 }, { "smiles": "C1=CC=C(C=C1)CN2C3=C(C(=O)C=CC=C3)NC2=O", "cid": 32355, "name": "Compound_32355", "mw": 252.27 }, { "smiles": "CCC(C1=CC=C(C=C1)[N+](C)(C)C)C(CC)C2=CC=C(C=C2)[N+](C)(C)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]", "cid": 32357, "name": "Compound_32357", "mw": 668.92 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C=NN(C)C", "cid": 32359, "name": "Compound_32359", "mw": 190.25 }, { "smiles": "CC(CC1=CC=CC=C1OC)[NH2+]C(C)CC2=CC=CC=C2OC.CC(C(=O)[O-])O", "cid": 32360, "name": "Compound_32360", "mw": 403.52 }, { "smiles": "CC(CC1=CC=CC=C1OC)NC(C)CC2=CC=CC=C2OC", "cid": 32361, "name": "Compound_32361", "mw": 313.44 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC(=C3)Cl", "cid": 32363, "name": "Compound_32363", "mw": 212.68 }, { "smiles": "CC(C)CC[Hg]CCC(C)C", "cid": 32364, "name": "Compound_32364", "mw": 342.88 }, { "smiles": "CCOC(=O)N(CC(C)C)N=O", "cid": 32365, "name": "Compound_32365", "mw": 174.2 }, { "smiles": "CC(C)(C)C1=NC2=CC=CC=C2N1", "cid": 32366, "name": "Compound_32366", "mw": 174.25 }, { "smiles": "CCN(CC)CCN(CC)CCN(CC)CC", "cid": 32367, "name": "Compound_32367", "mw": 243.44 }, { "smiles": "CC(C)[NH+](CCCl)CCCl.[Cl-]", "cid": 32368, "name": "Compound_32368", "mw": 220.57 }, { "smiles": "CC(C)N(CCCl)CCCl", "cid": 32369, "name": "Compound_32369", "mw": 184.11 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C=CC(=O)C3=CC=C(C=C3)OC", "cid": 32370, "name": "Compound_32370", "mw": 348.4 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C=CC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4", "cid": 32371, "name": "Compound_32371", "mw": 426.54 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C=CC2=C(N(N(C2=O)C3=CC=CC=C3)C)C", "cid": 32372, "name": "Compound_32372", "mw": 332.4 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C=C(C)C(=O)C3=CC=CC=C3", "cid": 32373, "name": "Compound_32373", "mw": 332.4 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C=C(C3=CC=CC=C3)C(=O)C", "cid": 32374, "name": "Compound_32374", "mw": 332.4 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CCC(=O)C3=CC=C(C=C3)N", "cid": 32375, "name": "Compound_32375", "mw": 335.41 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C=CC(=O)C3=CC=C(C=C3)Cl", "cid": 32376, "name": "Compound_32376", "mw": 352.82 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C=CC(=O)C3=CC=C(C=C3)[N+](=O)[O-]", "cid": 32377, "name": "Compound_32377", "mw": 363.37 }, { "smiles": "C1=CC=C(C=C1)C(C(=N)N)O", "cid": 32379, "name": "Compound_32379", "mw": 150.18 }, { "smiles": "CN1C2=C(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=C1C=CC=C4OC", "cid": 32380, "name": "Compound_32380", "mw": 394.49 }, { "smiles": "CC(=O)OC(CBr)Br", "cid": 32381, "name": "Compound_32381", "mw": 245.9 }, { "smiles": "CC1(C(O1)C(=O)N)C2=CC=CC=C2", "cid": 32382, "name": "Compound_32382", "mw": 177.2 }, { "smiles": "C1CCNC(C1)CCCO", "cid": 32383, "name": "Compound_32383", "mw": 143.23 }, { "smiles": "CN(C)CCSC1=CC2=CC=CC=C2N1", "cid": 32384, "name": "Compound_32384", "mw": 220.34 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC=CC3=C2CCl", "cid": 32385, "name": "Compound_32385", "mw": 226.71 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC3=C2C=C[NH+]=C3.[Cl-]", "cid": 32387, "name": "Compound_32387", "mw": 241.72 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC3=C2C=CN=C3", "cid": 32388, "name": "Compound_32388", "mw": 205.26 }, { "smiles": "C[N+]1=CC2=C(C=C1)C(=CC=C2)C3=CC=CC=C3.[I-]", "cid": 32389, "name": "Compound_32389", "mw": 347.2 }, { "smiles": "CC1=[NH+]C=CC2=C1C=C(C=C2)C3=CC=CC=C3.[Cl-]", "cid": 32391, "name": "Compound_32391", "mw": 255.75 }, { "smiles": "CC1=NC=CC2=C1C=C(C=C2)C3=CC=CC=C3", "cid": 32392, "name": "Compound_32392", "mw": 219.29 }, { "smiles": "C1C[NH2+]CC2=C1C(=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 32393, "name": "Compound_32393", "mw": 245.75 }, { "smiles": "C1CNCC2=C1C(=CC=C2)C3=CC=CC=C3", "cid": 32394, "name": "Compound_32394", "mw": 209.29 }, { "smiles": "C1C[NH2+]CC2=C1C=C(C=C2)C3=CC=CC=C3.[Cl-]", "cid": 32395, "name": "Compound_32395", "mw": 245.75 }, { "smiles": "C1CNCC2=C1C=C(C=C2)C3=CC=CC=C3", "cid": 32396, "name": "Compound_32396", "mw": 209.29 }, { "smiles": "CC1C2=C(CC[NH2+]1)C=C(C=C2)C3=CC=CC=C3.[Cl-]", "cid": 32397, "name": "Compound_32397", "mw": 259.78 }, { "smiles": "CC1C2=C(CCN1)C=C(C=C2)C3=CC=CC=C3", "cid": 32398, "name": "Compound_32398", "mw": 223.32 }, { "smiles": "C1C[NH2+]CC2=C1C=CC(=C2)C3=CC=CC=C3.[Cl-]", "cid": 32399, "name": "Compound_32399", "mw": 245.75 }, { "smiles": "C1CNCC2=C1C=CC(=C2)C3=CC=CC=C3", "cid": 32400, "name": "Compound_32400", "mw": 209.29 }, { "smiles": "CC1C2=C(CC[NH2+]1)C=CC(=C2)C3=CC=CC=C3.[Cl-]", "cid": 32401, "name": "Compound_32401", "mw": 259.78 }, { "smiles": "CC1C2=C(CCN1)C=CC(=C2)C3=CC=CC=C3", "cid": 32402, "name": "Compound_32402", "mw": 223.32 }, { "smiles": "CC1=[NH+]CCC2=C1C=C(C=C2)C3=CC=CC=C3.[Cl-]", "cid": 32403, "name": "Compound_32403", "mw": 257.76 }, { "smiles": "CC1=NCCC2=C1C=C(C=C2)C3=CC=CC=C3", "cid": 32404, "name": "Compound_32404", "mw": 221.3 }, { "smiles": "C1C[NH+](CC2=C1C(=CC=C2)C3=CC=CC=C3)C(=N)N.[Cl-]", "cid": 32405, "name": "Compound_32405", "mw": 287.79 }, { "smiles": "C1CN(CC2=C1C(=CC=C2)C3=CC=CC=C3)C(=N)N", "cid": 32406, "name": "Compound_32406", "mw": 251.33 }, { "smiles": "C[NH+]1CCC2=C(C1)C=CC=C2C3=CC=CC=C3.[I-]", "cid": 32407, "name": "Compound_32407", "mw": 351.23 }, { "smiles": "CN1CCC2=C(C1)C=CC=C2C3=CC=CC=C3", "cid": 32408, "name": "Compound_32408", "mw": 223.32 }, { "smiles": "CC1=CC2=C(C=C(C=C2)C3=CC=CC=C3)C=[N+]1C.[I-]", "cid": 32409, "name": "Compound_32409", "mw": 361.23 }, { "smiles": "CC1=NCCC2=C1C(=CC=C2)C3=CC=CC=C3", "cid": 32411, "name": "Compound_32411", "mw": 221.3 }, { "smiles": "C(CNC(=O)O)N", "cid": 32412, "name": "Compound_32412", "mw": 104.11 }, { "smiles": "CCOC(=O)C1(CC[NH2+]CC1)C2=CC=CC=C2.[Cl-]", "cid": 32413, "name": "Compound_32413", "mw": 269.77 }, { "smiles": "CCOC(=O)C1(CCNCC1)C2=CC=CC=C2", "cid": 32414, "name": "Compound_32414", "mw": 233.31 }, { "smiles": "CC1=C2C=CC=C3C2=C(C=C1)C4=CC=CC5=C4C3=CC=C5", "cid": 32415, "name": "Compound_32415", "mw": 266.34 }, { "smiles": "C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)[N+](=O)[O-])C(=O)[O-].[OH-].[K+].[K+]", "cid": 32416, "name": "Compound_32416", "mw": 419.48 }, { "smiles": "CC1=CC=CC=C1SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32417, "name": "Compound_32417", "mw": 437.99 }, { "smiles": "CC1=CC(=CC=C1)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32418, "name": "Compound_32418", "mw": 437.99 }, { "smiles": "CC1=CC=C(C=C1)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32419, "name": "Compound_32419", "mw": 437.99 }, { "smiles": "COC1=CC=CC=C1SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32420, "name": "Compound_32420", "mw": 453.99 }, { "smiles": "COC1=CC=C(C=C1)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32421, "name": "Compound_32421", "mw": 453.99 }, { "smiles": "CCOC1=CC=CC=C1SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32422, "name": "Compound_32422", "mw": 468.02 }, { "smiles": "CCOC1=CC=C(C=C1)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32423, "name": "Compound_32423", "mw": 468.02 }, { "smiles": "C1=CC=C(C(=C1)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", "cid": 32424, "name": "Compound_32424", "mw": 458.41 }, { "smiles": "C1=CC(=CC(=C1)Cl)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32425, "name": "Compound_32425", "mw": 458.41 }, { "smiles": "C1=CC(=CC=C1SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", "cid": 32426, "name": "Compound_32426", "mw": 458.41 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32427, "name": "Compound_32427", "mw": 492.86 }, { "smiles": "C1=CC(=C(C=C1SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl)Cl", "cid": 32428, "name": "Compound_32428", "mw": 492.86 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32429, "name": "Compound_32429", "mw": 527.3 }, { "smiles": "C1=CC(=CC(=C1)Br)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32430, "name": "Compound_32430", "mw": 502.86 }, { "smiles": "CC1=C(C=CC(=C1)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", "cid": 32431, "name": "Compound_32431", "mw": 472.44 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32432, "name": "Compound_32432", "mw": 468.96 }, { "smiles": "C1=CC(=C(C=C1SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)[N+](=O)[O-])Cl", "cid": 32433, "name": "Compound_32433", "mw": 503.41 }, { "smiles": "COC1=C(C=CC(=C1)[N+](=O)[O-])SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32434, "name": "Compound_32434", "mw": 498.99 }, { "smiles": "CSC(C1=NC(=NC(=N1)C(Cl)Cl)C(Cl)Cl)SC", "cid": 32435, "name": "Compound_32435", "mw": 353.13 }, { "smiles": "C1=CC=C2C(=C1)C3=C(O2)C(=C(C=C3Cl)Cl)Cl", "cid": 32436, "name": "Compound_32436", "mw": 271.53 }, { "smiles": "C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3Cl)Cl", "cid": 32437, "name": "Compound_32437", "mw": 237.08 }, { "smiles": "C1CC(CC=C1)CC=O", "cid": 32438, "name": "Compound_32438", "mw": 124.18 }, { "smiles": "C(C(C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)(Cl)Cl)Cl", "cid": 32439, "name": "Compound_32439", "mw": 447.19 }, { "smiles": "CCCCCCCCCCCCCCCCCC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32440, "name": "Compound_32440", "mw": 554.26 }, { "smiles": "CCCCCCCCCC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32441, "name": "Compound_32441", "mw": 442.04 }, { "smiles": "CCCCCC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32442, "name": "Compound_32442", "mw": 385.94 }, { "smiles": "CC(C)CC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32443, "name": "Compound_32443", "mw": 371.91 }, { "smiles": "CCCCC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32444, "name": "Compound_32444", "mw": 371.91 }, { "smiles": "CC(C)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32445, "name": "Compound_32445", "mw": 357.88 }, { "smiles": "CCCC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32446, "name": "Compound_32446", "mw": 357.88 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)C3=NC(=NC(=N3)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32447, "name": "Compound_32447", "mw": 441.96 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C3=NC(=NC(=N3)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32448, "name": "Compound_32448", "mw": 441.96 }, { "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Br", "cid": 32449, "name": "Compound_32449", "mw": 470.8 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32450, "name": "Compound_32450", "mw": 495.24 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32451, "name": "Compound_32451", "mw": 460.79 }, { "smiles": "C1=CC(=CC(=C1)Cl)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32452, "name": "Compound_32452", "mw": 426.35 }, { "smiles": "C1=CC=C(C(=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", "cid": 32453, "name": "Compound_32453", "mw": 426.34 }, { "smiles": "CC(C)SC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32454, "name": "Compound_32454", "mw": 389.95 }, { "smiles": "CC(C)CSC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32455, "name": "Compound_32455", "mw": 403.98 }, { "smiles": "CCCCCSC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32456, "name": "Compound_32456", "mw": 418.0 }, { "smiles": "CCCCCCSC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32457, "name": "Compound_32457", "mw": 432.03 }, { "smiles": "CCCCCCCCCCCCSC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32458, "name": "Compound_32458", "mw": 516.19 }, { "smiles": "C1=CC(=CC=C1CSC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", "cid": 32459, "name": "Compound_32459", "mw": 472.44 }, { "smiles": "C1=CC(=CC=C1CSC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)[N+](=O)[O-]", "cid": 32460, "name": "Compound_32460", "mw": 482.99 }, { "smiles": "C1CC[NH+](CC1)CC2CCC3=C(C2=O)C4=CC=CC=C4O3.[Cl-]", "cid": 32461, "name": "Compound_32461", "mw": 319.83 }, { "smiles": "C1CCN(CC1)CC2CCC3=C(C2=O)C4=CC=CC=C4O3", "cid": 32462, "name": "Compound_32462", "mw": 283.37 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C=NC5=CC=C4", "cid": 32463, "name": "Compound_32463", "mw": 253.3 }, { "smiles": "CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C", "cid": 32464, "name": "Compound_32464", "mw": 330.34 }, { "smiles": "CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C", "cid": 32465, "name": "Compound_32465", "mw": 370.4 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)[NH+]=C(N)N.[Cl-]", "cid": 32466, "name": "Compound_32466", "mw": 243.69 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N=C(N)N", "cid": 32467, "name": "Compound_32467", "mw": 207.23 }, { "smiles": "C(C[NH2+]CCS)CNC(=O)C(=O)N.[Cl-]", "cid": 32468, "name": "Compound_32468", "mw": 241.74 }, { "smiles": "C(CNCCS)CNC(=O)C(=O)N", "cid": 32469, "name": "Compound_32469", "mw": 205.28 }, { "smiles": "CCCSC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32470, "name": "Compound_32470", "mw": 389.95 }, { "smiles": "CCCCSC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32471, "name": "Compound_32471", "mw": 403.98 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32472, "name": "Compound_32472", "mw": 391.9 }, { "smiles": "CCOC(C(=O)C1=CC=C(C=C1)[N+](=O)[O-])NC2=CC=C(C=C2)C(=O)C(Cl)Cl", "cid": 32473, "name": "Compound_32473", "mw": 411.24 }, { "smiles": "C1CSC2=C(S1)C(=O)N(C2=O)CCO", "cid": 32474, "name": "Compound_32474", "mw": 231.3 }, { "smiles": "C1CSC2=C(S1)C(=O)N(C2=O)C3=CC=CC=C3", "cid": 32475, "name": "Compound_32475", "mw": 263.34 }, { "smiles": "C1CSC2=C(S1)C(=O)N(C2=O)C3=CC=C(C=C3)O", "cid": 32476, "name": "Compound_32476", "mw": 279.34 }, { "smiles": "C1CSC2=C(S1)C(=O)NC2=O", "cid": 32477, "name": "Compound_32477", "mw": 187.24 }, { "smiles": "CC1C(C1=C(C)C)C(C)C", "cid": 32478, "name": "Compound_32478", "mw": 138.25 }, { "smiles": "CCCCCCC1CC1=C(C)C", "cid": 32479, "name": "Compound_32479", "mw": 166.31 }, { "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2C3=C1C(=O)C(CC3)C.[Cl-]", "cid": 32480, "name": "Compound_32480", "mw": 334.89 }, { "smiles": "CCN(CC)CCN1C2=CC=CC=C2C3=C1C(=O)C(CC3)C", "cid": 32481, "name": "Compound_32481", "mw": 298.43 }, { "smiles": "CCN(CC)CCOC(=O)C1(C2=CC=CC=C2C3=CC=CC=C31)O", "cid": 32482, "name": "Compound_32482", "mw": 325.41 }, { "smiles": "CC(C)C1=C(C(=CC=C1)C(C)C)N", "cid": 32484, "name": "Compound_32484", "mw": 177.29 }, { "smiles": "CCC1=CC=CC(=C1N)C", "cid": 32485, "name": "Compound_32485", "mw": 135.21 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC=O", "cid": 32486, "name": "Compound_32486", "mw": 239.21 }, { "smiles": "CC(=O)C1=CC=C(C=C1)NC(=O)C(F)(F)F", "cid": 32487, "name": "Compound_32487", "mw": 231.17 }, { "smiles": "C1COCCN1CCO[NH+]=C2C3=CC=CC=C3C=CC4=CC=CC=C42.[Cl-]", "cid": 32488, "name": "Compound_32488", "mw": 370.88 }, { "smiles": "C1COCCN1CCON=C2C3=CC=CC=C3C=CC4=CC=CC=C42", "cid": 32489, "name": "Compound_32489", "mw": 334.42 }, { "smiles": "CCCOC(=O)NCCCN(C)C", "cid": 32490, "name": "Compound_32490", "mw": 188.27 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])O)[Hg]Cl)[N+](=O)[O-]", "cid": 32491, "name": "Compound_32491", "mw": 419.14 }, { "smiles": "CO[As](C1=CC=CC=C1)OC", "cid": 32492, "name": "Compound_32492", "mw": 214.1 }, { "smiles": "CO[As](C1=CC=CC=C1)C2=CC=CC=C2", "cid": 32493, "name": "Compound_32493", "mw": 260.17 }, { "smiles": "CCO[As](C1=CC=CC=C1)C2=CC=CC=C2", "cid": 32494, "name": "Compound_32494", "mw": 274.2 }, { "smiles": "CC[As](C1=CC=CC=C1)OC", "cid": 32495, "name": "Compound_32495", "mw": 212.12 }, { "smiles": "C1=CC=C(C=C1)S[As](C2=CC=CC=C2)SC3=CC=CC=C3", "cid": 32496, "name": "Compound_32496", "mw": 370.37 }, { "smiles": "CCS[As](C1=CC=CC=C1)C2=CC=CC=C2", "cid": 32497, "name": "Compound_32497", "mw": 290.26 }, { "smiles": "CCCC[As](C1=CC=CC=C1)SC2=CC=CC=C2", "cid": 32498, "name": "Compound_32498", "mw": 318.32 }, { "smiles": "C1=CC=C(C=C1)CCC2=CC=C(C=C2)C(=O)C=O", "cid": 32499, "name": "Compound_32499", "mw": 238.29 }, { "smiles": "C[N+](C)(C)CCOC=C.[I-]", "cid": 32500, "name": "Compound_32500", "mw": 257.12 }, { "smiles": "CC1=C(COC(C1)C(=O)OC)C", "cid": 32502, "name": "Compound_32502", "mw": 170.21 }, { "smiles": "COC1=CC=CC=C1C2SCCCS2", "cid": 32503, "name": "Compound_32503", "mw": 226.37 }, { "smiles": "COC1=CC=C(C=C1)C2SCCCS2", "cid": 32504, "name": "Compound_32504", "mw": 226.37 }, { "smiles": "COC1=CC=CC=C1C2SCCS2", "cid": 32505, "name": "Compound_32505", "mw": 212.34 }, { "smiles": "CCCCC(C)(CC)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 32506, "name": "Compound_32506", "mw": 293.88 }, { "smiles": "CCCCC(C)(CC)C(=O)OCCN(CC)CC", "cid": 32507, "name": "Compound_32507", "mw": 257.42 }, { "smiles": "CCCCC(C)(CC)C(=O)OCC[NH+]1CCCCC1.[Cl-]", "cid": 32508, "name": "Compound_32508", "mw": 305.89 }, { "smiles": "CCCCC(C)(CC)C(=O)OCCN1CCCCC1", "cid": 32509, "name": "Compound_32509", "mw": 269.43 }, { "smiles": "CN(C(=O)C(F)(F)F)[Si](C)(C)C", "cid": 32510, "name": "Compound_32510", "mw": 199.25 }, { "smiles": "CCCC(C)(C)C(=O)OCC[N+](C)(CC)CC.[I-]", "cid": 32511, "name": "Compound_32511", "mw": 371.3 }, { "smiles": "CC(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C", "cid": 32513, "name": "Compound_32513", "mw": 267.38 }, { "smiles": "CCCCC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C", "cid": 32514, "name": "Compound_32514", "mw": 281.4 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C", "cid": 32515, "name": "Compound_32515", "mw": 281.4 }, { "smiles": "CN(CC1=C(C=CC(=C1)Cl)NC(=O)C2=CC=CC=C2)CC(=O)[NH+]3CCOCC3.[Cl-]", "cid": 32516, "name": "Compound_32516", "mw": 438.36 }, { "smiles": "CN(CC1=C(C=CC(=C1)Cl)NC(=O)C2=CC=CC=C2)CC(=O)N3CCOCC3", "cid": 32517, "name": "Compound_32517", "mw": 401.89 }, { "smiles": "CCCCCCCCCCCCCN1CC(OC(C1)C)C", "cid": 32518, "name": "Compound_32518", "mw": 297.53 }, { "smiles": "C1CCC2(C1)CSCC(O2)COC(=O)N", "cid": 32519, "name": "Compound_32519", "mw": 231.32 }, { "smiles": "C[N+](C)(C)CCC1=CC(=CC=C1)O.[I-]", "cid": 32521, "name": "Compound_32521", "mw": 307.18 }, { "smiles": "C[NH+]1CCC2=CC=CC=C2C3=C(C1)C=CC(=C3O)OC.[Cl-]", "cid": 32522, "name": "Compound_32522", "mw": 305.8 }, { "smiles": "CN1CCC2=CC=CC=C2C3=C(C1)C=CC(=C3O)OC", "cid": 32523, "name": "Compound_32523", "mw": 269.34 }, { "smiles": "CC1(C2CCC1(C(C2)[NH3+])C)C.[Cl-]", "cid": 32525, "name": "Compound_32525", "mw": 189.73 }, { "smiles": "CC1(C2CCC1(C(C2)N)C)C", "cid": 32526, "name": "Compound_32526", "mw": 153.27 }, { "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC#N)C)C.[Cl-]", "cid": 32527, "name": "Compound_32527", "mw": 228.77 }, { "smiles": "CC1(C2CCC1(C(C2)NCC#N)C)C", "cid": 32528, "name": "Compound_32528", "mw": 192.31 }, { "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC(=O)OC(C)(C)C)C)C.[Cl-]", "cid": 32529, "name": "Compound_32529", "mw": 303.87 }, { "smiles": "CC1(C2CCC1(C(C2)NCC(=O)OC(C)(C)C)C)C", "cid": 32530, "name": "Compound_32530", "mw": 267.41 }, { "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=CC=C(C=C3)[N+](=O)[O-])C)C.[Cl-]", "cid": 32531, "name": "Compound_32531", "mw": 324.85 }, { "smiles": "CC1(C2CCC1(C(C2)NCC3=CC=C(C=C3)[N+](=O)[O-])C)C", "cid": 32532, "name": "Compound_32532", "mw": 288.39 }, { "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=CC=C(C=C3)C(F)(F)F)C)C.[Br-]", "cid": 32533, "name": "Compound_32533", "mw": 392.3 }, { "smiles": "CC1(C2CCC1(C(C2)NCC3=CC=C(C=C3)C(F)(F)F)C)C", "cid": 32534, "name": "Compound_32534", "mw": 311.39 }, { "smiles": "CC1=CC(=C(C=C1)C[NH2+]C2CC3CCC2(C3(C)C)C)C.[Cl-]", "cid": 32535, "name": "Compound_32535", "mw": 307.91 }, { "smiles": "CC1=CC(=C(C=C1)CNC2CC3CCC2(C3(C)C)C)C", "cid": 32536, "name": "Compound_32536", "mw": 271.45 }, { "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=CC(=C(C=C3)F)Cl)C)C.[Br-]", "cid": 32537, "name": "Compound_32537", "mw": 376.74 }, { "smiles": "CC1(C2CCC1(C(C2)NCC3=CC(=C(C=C3)F)Cl)C)C", "cid": 32538, "name": "Compound_32538", "mw": 295.83 }, { "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=C(C=C(C=C3)Cl)Cl)C)C.[Cl-]", "cid": 32539, "name": "Compound_32539", "mw": 348.75 }, { "smiles": "CC1(C2CCC1(C(C2)NCC3=C(C=C(C=C3)Cl)Cl)C)C", "cid": 32540, "name": "Compound_32540", "mw": 312.28 }, { "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=CC=C(C=C3)C4=CC=CC=C4)C)C.[Cl-]", "cid": 32541, "name": "Compound_32541", "mw": 355.95 }, { "smiles": "CC1(C2CCC1(C(C2)NCC3=CC=C(C=C3)C4=CC=CC=C4)C)C", "cid": 32542, "name": "Compound_32542", "mw": 319.49 }, { "smiles": "CC1(C2CCC1(C(C2)[NH2+]CCC3=CC=CC=C3)C)C.[Cl-]", "cid": 32543, "name": "Compound_32543", "mw": 293.88 }, { "smiles": "CC1(C2CCC1(C(C2)NCCC3=CC=CC=C3)C)C", "cid": 32544, "name": "Compound_32544", "mw": 257.42 }, { "smiles": "CC1(C2CCC1(C(C2)[NH2+]CCC3=CC=C(C=C3)F)C)C.[Cl-]", "cid": 32545, "name": "Compound_32545", "mw": 311.87 }, { "smiles": "CC1(C2CCC1(C(C2)NCCC3=CC=C(C=C3)F)C)C", "cid": 32546, "name": "Compound_32546", "mw": 275.41 }, { "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=CC=CO3)C)C.[Cl-]", "cid": 32547, "name": "Compound_32547", "mw": 269.82 }, { "smiles": "CC1(C2CCC1(C(C2)NCC3=CC=CO3)C)C", "cid": 32548, "name": "Compound_32548", "mw": 233.35 }, { "smiles": "CC1(C2CCC1(C(C2)[NH2+]CCCC3=CC=C(C=C3)F)C)C.[Br-]", "cid": 32549, "name": "Compound_32549", "mw": 370.35 }, { "smiles": "CC1(C2CCC1(C(C2)NCCCC3=CC=C(C=C3)F)C)C", "cid": 32550, "name": "Compound_32550", "mw": 289.44 }, { "smiles": "CC1(C2CCC1(C(C2)[NH+](CC3=CC=C(C=C3)F)CC4=CC=C(C=C4)F)C)C.[Cl-]", "cid": 32551, "name": "Compound_32551", "mw": 405.96 }, { "smiles": "CC1(C2CCC1(C(C2)N(CC3=CC=C(C=C3)F)CC4=CC=C(C=C4)F)C)C", "cid": 32552, "name": "Compound_32552", "mw": 369.5 }, { "smiles": "CC1(C2CCC1(C(C2)[NH+](CC3=CC=C(C=C3)C4=CC=CC=C4)CC5=CC=C(C=C5)C6=CC=CC=C6)C)C.[Cl-]", "cid": 32553, "name": "Compound_32553", "mw": 522.18 }, { "smiles": "CC1(C2CCC1(C(C2)N(CC3=CC=C(C=C3)C4=CC=CC=C4)CC5=CC=C(C=C5)C6=CC=CC=C6)C)C", "cid": 32554, "name": "Compound_32554", "mw": 485.72 }, { "smiles": "CC1(C2CCC1(C(C2)NC=O)C)C", "cid": 32555, "name": "Compound_32555", "mw": 181.28 }, { "smiles": "CC1(C2CCC1(C(C2)NC(=O)C(C(C)(C)CO)O)C)C", "cid": 32556, "name": "Compound_32556", "mw": 283.41 }, { "smiles": "CC1=C(C(=NO1)C)CCC(=O)N(C)C2CC3CCC2C3(C)C", "cid": 32557, "name": "Compound_32557", "mw": 304.43 }, { "smiles": "CC1=CC(=NO1)C(=O)N[NH2+]CC2=CC=CC=C2.OS(=O)(=O)[O-]", "cid": 32558, "name": "Compound_32558", "mw": 329.33 }, { "smiles": "C1CN(CCN1CCO)CC(=O)NN=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 32559, "name": "Compound_32559", "mw": 325.33 }, { "smiles": "CC1(C2CCC1(C(C2)N(CC(=O)O)N=O)C)C", "cid": 32562, "name": "Compound_32562", "mw": 240.3 }, { "smiles": "C1CN(CCN1CC2=CC=CC=C2)CC(=O)NN=CC3=CC=C(O3)[N+](=O)[O-]", "cid": 32565, "name": "Compound_32565", "mw": 371.4 }, { "smiles": "CC(CCC=C(C)C)CCN1CCN(CC1)CC(=O)NN=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 32566, "name": "Compound_32566", "mw": 419.53 }, { "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=CC=CC=C3)C)C.[Cl-]", "cid": 32567, "name": "Compound_32567", "mw": 279.86 }, { "smiles": "CC1(C2CCC1(C(C2)NCC3=CC=CC=C3)C)C", "cid": 32568, "name": "Compound_32568", "mw": 243.39 }, { "smiles": "C.CC1=CC=C(C=C1)C[NH2+]C2CC3CCC2(C3(C)C)C.[Cl-]", "cid": 32569, "name": "Compound_32569", "mw": 309.92 }, { "smiles": "CC1=CC=C(C=C1)CNC2CC3CCC2(C3(C)C)C", "cid": 32570, "name": "Compound_32570", "mw": 257.42 }, { "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=CC=C(C=C3)Cl)C)C.[Cl-]", "cid": 32571, "name": "Compound_32571", "mw": 314.3 }, { "smiles": "CC1(C2CCC1(C(C2)NCC3=CC=C(C=C3)Cl)C)C", "cid": 32572, "name": "Compound_32572", "mw": 277.84 }, { "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=CC=C(C=C3)Br)C)C.[Br-]", "cid": 32573, "name": "Compound_32573", "mw": 403.2 }, { "smiles": "CC1(C2CCC1(C(C2)NCC3=CC=C(C=C3)Br)C)C", "cid": 32574, "name": "Compound_32574", "mw": 322.29 }, { "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=CC=C(C=C3)I)C)C.[Cl-].I", "cid": 32575, "name": "Compound_32575", "mw": 533.66 }, { "smiles": "CC1(C2CCC1(C(C2)NCC3=CC=C(C=C3)I)C)C", "cid": 32576, "name": "Compound_32576", "mw": 369.29 }, { "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=CC=C(C=C3)OC)C)C.[Cl-]", "cid": 32577, "name": "Compound_32577", "mw": 309.88 }, { "smiles": "CC1(C2CCC1(C(C2)NCC3=CC=C(C=C3)OC)C)C", "cid": 32578, "name": "Compound_32578", "mw": 273.42 }, { "smiles": "C1=CC=C(C(=C1)C#CC(=O)O)Cl", "cid": 32579, "name": "Compound_32579", "mw": 180.59 }, { "smiles": "CC[N+](CC)(CC)C1=CC=C(C=C1)C2=CC=C(C=C2)[N+](CC)(CC)CC.[I-].[I-]", "cid": 32580, "name": "Compound_32580", "mw": 608.39 }, { "smiles": "C[N+](C)(CC1=CC=CC=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)[N+](C)(C)CC4=CC=CC=C4.[I-].[I-]", "cid": 32582, "name": "Compound_32582", "mw": 676.42 }, { "smiles": "C[N+](C)(CC1=CC=C(C=C1)[N+](=O)[O-])C2=CC=C(C=C2)C3=CC=C(C=C3)[N+](C)(C)CC4=CC=C(C=C4)[N+](=O)[O-].[Cl-].[Cl-]", "cid": 32584, "name": "Compound_32584", "mw": 583.52 }, { "smiles": "CC1=C(C(=O)N(N1)C2=CC=CC=C2)C=NC3=CC=C(C=C3)NC(=O)C", "cid": 32586, "name": "Compound_32586", "mw": 334.38 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N=CC2=C(NN(C2=O)C3=CC=CC=C3)C", "cid": 32587, "name": "Compound_32587", "mw": 349.39 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)N=CC2=C(NN(C2=O)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 32588, "name": "Compound_32588", "mw": 396.45 }, { "smiles": "CN(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)(C3=CC=C(C=C3)Cl)O", "cid": 32589, "name": "Compound_32589", "mw": 400.95 }, { "smiles": "CC(=O)C1=CC(=C(C=C1)OCCC[NH+]2CCC(CC2)C(=O)C3=CC=C(C=C3)F)OC.[Cl-]", "cid": 32590, "name": "Compound_32590", "mw": 449.95 }, { "smiles": "CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C(=O)C3=CC=C(C=C3)F)OC", "cid": 32591, "name": "Compound_32591", "mw": 413.49 }, { "smiles": "C1C[NH+](CCC1C(=O)C2=CC=C(C=C2)F)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", "cid": 32592, "name": "Compound_32592", "mw": 407.89 }, { "smiles": "C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCC(=O)C3=CC=C(C=C3)F", "cid": 32593, "name": "Compound_32593", "mw": 371.43 }, { "smiles": "CC(C)CC1=NC=CN=C1OC", "cid": 32594, "name": "Compound_32594", "mw": 166.22 }, { "smiles": "C1(=NC(=NC(=N1)C(Br)(Br)Br)C(Br)(Br)Br)C(Br)(Br)Br", "cid": 32595, "name": "Compound_32595", "mw": 833.22 }, { "smiles": "CCCC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C", "cid": 32596, "name": "Compound_32596", "mw": 267.38 }, { "smiles": "CC1=C(CCCO1)C(=O)NC2=CC=CC=C2", "cid": 32597, "name": "Compound_32597", "mw": 217.27 }, { "smiles": "C[N+](C)(C)C1=CC=C(C=C1)C2=CC=C(C=C2)[N+](C)(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]", "cid": 32598, "name": "Compound_32598", "mw": 492.62 }, { "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Co+2]", "cid": 32600, "name": "Compound_32600", "mw": 349.16 }, { "smiles": "CCCCC(C1=CC=CC=C1)C(=O)O", "cid": 32601, "name": "Compound_32601", "mw": 192.26 }, { "smiles": "CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)OP(=O)(O)O)O)O)C(C)Cl", "cid": 32603, "name": "Compound_32603", "mw": 504.97 }, { "smiles": "C[N+](C)(CCCCCCCCCCCC[N+](C)(C)CC1=CC=C(C=C1)Cl)CC2=CC=C(C=C2)Cl.[Br-].[Br-]", "cid": 32604, "name": "Compound_32604", "mw": 667.44 }, { "smiles": "CCC(C)OP(=O)(CCl)CCl", "cid": 32606, "name": "Compound_32606", "mw": 219.05 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)OCC(=O)N", "cid": 32607, "name": "Compound_32607", "mw": 241.24 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)OCC(=O)NN", "cid": 32608, "name": "Compound_32608", "mw": 256.26 }, { "smiles": "CC[NH+](CC)CCNC(=O)COC1=CC(=C(C(=C1)OC)OC)OC.[Cl-]", "cid": 32609, "name": "Compound_32609", "mw": 376.88 }, { "smiles": "CCN(CC)CCNC(=O)COC1=CC(=C(C(=C1)OC)OC)OC", "cid": 32610, "name": "Compound_32610", "mw": 340.42 }, { "smiles": "CC(CO)OCC(C)OCC(C)O", "cid": 32611, "name": "Compound_32611", "mw": 192.25 }, { "smiles": "CCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32612, "name": "Compound_32612", "mw": 386.92 }, { "smiles": "CCC(C)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32613, "name": "Compound_32613", "mw": 386.92 }, { "smiles": "CC(C)CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32614, "name": "Compound_32614", "mw": 386.92 }, { "smiles": "CC(C)(C)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32615, "name": "Compound_32615", "mw": 386.92 }, { "smiles": "CCCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32616, "name": "Compound_32616", "mw": 400.95 }, { "smiles": "CCCCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32617, "name": "Compound_32617", "mw": 414.98 }, { "smiles": "CCCCCC(CC)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32618, "name": "Compound_32618", "mw": 443.03 }, { "smiles": "CCC(C)C1=NC(=NC(=N1)NCC)C(Cl)(Cl)Cl", "cid": 32619, "name": "Compound_32619", "mw": 297.62 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)CC(C)C", "cid": 32620, "name": "Compound_32620", "mw": 297.62 }, { "smiles": "CCCCCC1=NC(=NC(=N1)NCCC)C(Cl)(Cl)Cl", "cid": 32621, "name": "Compound_32621", "mw": 325.67 }, { "smiles": "CCCCCCCCCC1=NC(=NC(=N1)NCC)C(Cl)(Cl)Cl", "cid": 32622, "name": "Compound_32622", "mw": 367.75 }, { "smiles": "CCCCCCCCCCCCCCCCCC1=NC(=NC(=N1)NCC)C(Cl)(Cl)Cl", "cid": 32623, "name": "Compound_32623", "mw": 479.97 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)CCCl", "cid": 32624, "name": "Compound_32624", "mw": 304.01 }, { "smiles": "CCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)CCCl", "cid": 32625, "name": "Compound_32625", "mw": 318.04 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)CCBr", "cid": 32626, "name": "Compound_32626", "mw": 348.46 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(CCl)(Cl)Cl", "cid": 32627, "name": "Compound_32627", "mw": 372.9 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)CC#C", "cid": 32628, "name": "Compound_32628", "mw": 279.56 }, { "smiles": "CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=CC=C2", "cid": 32629, "name": "Compound_32629", "mw": 303.58 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=CC=C2", "cid": 32630, "name": "Compound_32630", "mw": 317.61 }, { "smiles": "CCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=CC=C2", "cid": 32631, "name": "Compound_32631", "mw": 331.63 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=CC=C2", "cid": 32632, "name": "Compound_32632", "mw": 331.63 }, { "smiles": "CCCCCCCCCCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32633, "name": "Compound_32633", "mw": 499.14 }, { "smiles": "CN(C)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32634, "name": "Compound_32634", "mw": 358.87 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32635, "name": "Compound_32635", "mw": 386.92 }, { "smiles": "CCCN(CCC)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32636, "name": "Compound_32636", "mw": 414.98 }, { "smiles": "C1CCN(CC1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32637, "name": "Compound_32637", "mw": 398.94 }, { "smiles": "C1COCCN1C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32638, "name": "Compound_32638", "mw": 400.91 }, { "smiles": "C(CO)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32639, "name": "Compound_32639", "mw": 374.87 }, { "smiles": "C(CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)CO", "cid": 32640, "name": "Compound_32640", "mw": 388.9 }, { "smiles": "COCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32641, "name": "Compound_32641", "mw": 388.9 }, { "smiles": "CN(C)CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32642, "name": "Compound_32642", "mw": 401.94 }, { "smiles": "C1CCC(CC1)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32643, "name": "Compound_32643", "mw": 412.96 }, { "smiles": "C1=CC=C(C=C1)CNC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32644, "name": "Compound_32644", "mw": 420.94 }, { "smiles": "C=CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32645, "name": "Compound_32645", "mw": 370.88 }, { "smiles": "CCC1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", "cid": 32646, "name": "Compound_32646", "mw": 255.54 }, { "smiles": "CCC1=NC(=NC(=N1)NCC)C(Cl)(Cl)Cl", "cid": 32647, "name": "Compound_32647", "mw": 269.56 }, { "smiles": "CCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)CC", "cid": 32648, "name": "Compound_32648", "mw": 283.59 }, { "smiles": "CCC1=NC(=NC(=N1)NC(C)C)C(Cl)(Cl)Cl", "cid": 32649, "name": "Compound_32649", "mw": 283.59 }, { "smiles": "CCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)CC", "cid": 32650, "name": "Compound_32650", "mw": 297.62 }, { "smiles": "CCC1=NC(=NC(=N1)NCC(C)C)C(Cl)(Cl)Cl", "cid": 32651, "name": "Compound_32651", "mw": 297.62 }, { "smiles": "CCCC1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", "cid": 32652, "name": "Compound_32652", "mw": 269.56 }, { "smiles": "CCCC1=NC(=NC(=N1)NCC)C(Cl)(Cl)Cl", "cid": 32653, "name": "Compound_32653", "mw": 283.59 }, { "smiles": "CC(C)C1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", "cid": 32654, "name": "Compound_32654", "mw": 269.56 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(C)C", "cid": 32655, "name": "Compound_32655", "mw": 283.59 }, { "smiles": "CCCCC1=NC(=NC(=N1)NCC)C(Cl)(Cl)Cl", "cid": 32656, "name": "Compound_32656", "mw": 297.62 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32657, "name": "Compound_32657", "mw": 358.87 }, { "smiles": "CCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32658, "name": "Compound_32658", "mw": 372.9 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32659, "name": "Compound_32659", "mw": 372.9 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", "cid": 32660, "name": "Compound_32660", "mw": 255.54 }, { "smiles": "CCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", "cid": 32661, "name": "Compound_32661", "mw": 269.56 }, { "smiles": "CC1=NC(=NC(=N1)NCC(C)C)C(Cl)(Cl)Cl", "cid": 32662, "name": "Compound_32662", "mw": 283.59 }, { "smiles": "CCCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", "cid": 32663, "name": "Compound_32663", "mw": 297.62 }, { "smiles": "CCCCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", "cid": 32664, "name": "Compound_32664", "mw": 311.64 }, { "smiles": "CCCCCCCCCCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", "cid": 32665, "name": "Compound_32665", "mw": 395.81 }, { "smiles": "CC1=NC(=NC(=N1)N(C)C)C(Cl)(Cl)Cl", "cid": 32666, "name": "Compound_32666", "mw": 255.54 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", "cid": 32667, "name": "Compound_32667", "mw": 283.59 }, { "smiles": "CC1=NC(=NC(=N1)N2CCCCC2)C(Cl)(Cl)Cl", "cid": 32668, "name": "Compound_32668", "mw": 295.6 }, { "smiles": "CC1=NC(=NC(=N1)N2CCOCC2)C(Cl)(Cl)Cl", "cid": 32669, "name": "Compound_32669", "mw": 297.57 }, { "smiles": "CC1=NC(=NC(=N1)NCCO)C(Cl)(Cl)Cl", "cid": 32670, "name": "Compound_32670", "mw": 271.53 }, { "smiles": "CC1=NC(=NC(=N1)NCCCO)C(Cl)(Cl)Cl", "cid": 32671, "name": "Compound_32671", "mw": 285.56 }, { "smiles": "CC1=NC(=NC(=N1)NCC=C)C(Cl)(Cl)Cl", "cid": 32672, "name": "Compound_32672", "mw": 267.55 }, { "smiles": "CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32673, "name": "Compound_32673", "mw": 344.84 }, { "smiles": "COC1=C(C=C(C=C1)C(=O)O)N(CCCl)CCCl", "cid": 32674, "name": "Compound_32674", "mw": 292.16 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=CC=C1N(CCCl)CCCl.[Cl-]", "cid": 32675, "name": "Compound_32675", "mw": 397.77 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=CC=C1N(CCCl)CCCl", "cid": 32676, "name": "Compound_32676", "mw": 361.31 }, { "smiles": "CC(C)OC(=O)C1=CC(=CC=C1)N(CCCl)CCCl", "cid": 32677, "name": "Compound_32677", "mw": 304.22 }, { "smiles": "C1=CC(=CC(=C1)N(CCCl)CCCl)C(=O)Cl", "cid": 32678, "name": "Compound_32678", "mw": 280.58 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])N(CCCl)CCCl", "cid": 32679, "name": "Compound_32679", "mw": 263.12 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)NC(=O)C4=CC=NC=C4", "cid": 32680, "name": "Compound_32680", "mw": 256.35 }, { "smiles": "CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C=CC6=CC(=C(C(=C6)OC)OC)OC", "cid": 32681, "name": "Compound_32681", "mw": 634.73 }, { "smiles": "C1C(O1)CCCCCC2CO2", "cid": 32683, "name": "Compound_32683", "mw": 156.22 }, { "smiles": "CC1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", "cid": 32684, "name": "Compound_32684", "mw": 241.51 }, { "smiles": "CC1=NC(=NC(=N1)NC(C)C)C(Cl)(Cl)Cl", "cid": 32685, "name": "Compound_32685", "mw": 269.56 }, { "smiles": "CCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", "cid": 32686, "name": "Compound_32686", "mw": 283.59 }, { "smiles": "CC1=C(C(=C(C=C1)C(=O)O)C)N(CCCl)CCCl", "cid": 32687, "name": "Compound_32687", "mw": 290.19 }, { "smiles": "COC(=O)C1=CC(=CC=C1)N(CCCl)CCCl", "cid": 32688, "name": "Compound_32688", "mw": 276.16 }, { "smiles": "CCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=CC=C2", "cid": 32693, "name": "Compound_32693", "mw": 345.66 }, { "smiles": "CN(C)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=CC=C2", "cid": 32694, "name": "Compound_32694", "mw": 317.61 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=C(C=C2)Cl", "cid": 32695, "name": "Compound_32695", "mw": 352.05 }, { "smiles": "C(CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C#N", "cid": 32696, "name": "Compound_32696", "mw": 383.88 }, { "smiles": "CN(CCC#N)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32697, "name": "Compound_32697", "mw": 397.91 }, { "smiles": "CCN(CCC#N)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32698, "name": "Compound_32698", "mw": 411.94 }, { "smiles": "CCCN(CCC#N)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32699, "name": "Compound_32699", "mw": 425.96 }, { "smiles": "CC1=NC(=NC(=N1)NCCC#N)C(Cl)(Cl)Cl", "cid": 32700, "name": "Compound_32700", "mw": 280.55 }, { "smiles": "CC1=NC(=NC(=N1)N(C)CCC#N)C(Cl)(Cl)Cl", "cid": 32701, "name": "Compound_32701", "mw": 294.57 }, { "smiles": "CCN(CCC#N)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", "cid": 32702, "name": "Compound_32702", "mw": 308.6 }, { "smiles": "CCC(C)N(CCC#N)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", "cid": 32703, "name": "Compound_32703", "mw": 336.65 }, { "smiles": "CCCC1=NC(=NC(=N1)N(C)CCC#N)C(Cl)(Cl)Cl", "cid": 32704, "name": "Compound_32704", "mw": 322.63 }, { "smiles": "CCCC1=NC(=NC(=N1)N(CC)CCC#N)C(Cl)(Cl)Cl", "cid": 32705, "name": "Compound_32705", "mw": 336.65 }, { "smiles": "CCCC1=NC(=NC(=N1)N(CCC)CCC#N)C(Cl)(Cl)Cl", "cid": 32706, "name": "Compound_32706", "mw": 350.68 }, { "smiles": "CCCCN(CCC#N)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)CCC", "cid": 32707, "name": "Compound_32707", "mw": 364.71 }, { "smiles": "CCCCCC1=NC(=NC(=N1)N(C)CCC#N)C(Cl)(Cl)Cl", "cid": 32708, "name": "Compound_32708", "mw": 350.68 }, { "smiles": "CCCCCC1=NC(=NC(=N1)N(CCC)CCC#N)C(Cl)(Cl)Cl", "cid": 32709, "name": "Compound_32709", "mw": 378.73 }, { "smiles": "CCCCCC1=NC(=NC(=N1)N(CCCC)CCC#N)C(Cl)(Cl)Cl", "cid": 32710, "name": "Compound_32710", "mw": 392.76 }, { "smiles": "CCCCCC1=NC(=NC(=N1)N(CCC#N)C(C)CC)C(Cl)(Cl)Cl", "cid": 32711, "name": "Compound_32711", "mw": 392.76 }, { "smiles": "B(OC(C)CCCCCC)(OC(C)CCCCCC)OC(C)CCCCCC", "cid": 32712, "name": "Compound_32712", "mw": 398.48 }, { "smiles": "CN1C2=C(N=C1SCC[NH+](C)C)N(C(=O)N(C2=O)C)C.[Cl-]", "cid": 32713, "name": "Compound_32713", "mw": 333.85 }, { "smiles": "CN1C2=C(N=C1SCCN(C)C)N(C(=O)N(C2=O)C)C", "cid": 32714, "name": "Compound_32714", "mw": 297.38 }, { "smiles": "CC[NH+](CC)CCSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C.[Cl-]", "cid": 32715, "name": "Compound_32715", "mw": 361.9 }, { "smiles": "CCN(CC)CCSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C", "cid": 32716, "name": "Compound_32716", "mw": 325.44 }, { "smiles": "CN1C2=C(N=C1SCCC[NH+](C)C)N(C(=O)N(C2=O)C)C.[Cl-]", "cid": 32717, "name": "Compound_32717", "mw": 347.87 }, { "smiles": "CN1C2=C(N=C1SCCCN(C)C)N(C(=O)N(C2=O)C)C", "cid": 32718, "name": "Compound_32718", "mw": 311.41 }, { "smiles": "C1CN=C(C2=CC=CC=C21)CC3=CC=CC=C3", "cid": 32719, "name": "Compound_32719", "mw": 221.3 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C=C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3", "cid": 32720, "name": "Compound_32720", "mw": 399.53 }, { "smiles": "C1C(O1)CCCCCCC2CO2", "cid": 32721, "name": "Compound_32721", "mw": 170.25 }, { "smiles": "CC(C)OC1=NC(=NC(=N1)N)N", "cid": 32722, "name": "Compound_32722", "mw": 169.19 }, { "smiles": "C1CCN(CC1)CCC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 32723, "name": "Compound_32723", "mw": 323.44 }, { "smiles": "C[N+]1=C(NC2=CC=CC=C21)SCCC[NH3+].C(=O)(C(=O)[O-])[O-]", "cid": 32724, "name": "Compound_32724", "mw": 311.36 }, { "smiles": "CCCCN(CCC#N)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32726, "name": "Compound_32726", "mw": 439.99 }, { "smiles": "CCC(C)N(CCC#N)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 32727, "name": "Compound_32727", "mw": 439.99 }, { "smiles": "CCCN(CCC#N)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", "cid": 32728, "name": "Compound_32728", "mw": 322.63 }, { "smiles": "CCCC1=NC(=NC(=N1)N(CCC#N)C(C)CC)C(Cl)(Cl)Cl", "cid": 32729, "name": "Compound_32729", "mw": 364.71 }, { "smiles": "CCCCCC1=NC(=NC(=N1)N(CC)CCC#N)C(Cl)(Cl)Cl", "cid": 32730, "name": "Compound_32730", "mw": 364.71 }, { "smiles": "C1C(=NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[O-].[Na+]", "cid": 32731, "name": "Compound_32731", "mw": 336.24 }, { "smiles": "CCCOC(=O)C1COC2=CC=CC=C2O1", "cid": 32734, "name": "Compound_32734", "mw": 222.24 }, { "smiles": "CC1(C2CCC(=O)C1C2)C", "cid": 32735, "name": "Compound_32735", "mw": 138.21 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C(C(C=C5)O)O)C=C2", "cid": 32736, "name": "Compound_32736", "mw": 286.33 }, { "smiles": "CC=C(C)C(C)C", "cid": 32737, "name": "Compound_32737", "mw": 98.19 }, { "smiles": "CC(C)(C#C)NC(=O)C1=CC=C(C=C1)Cl", "cid": 32738, "name": "Compound_32738", "mw": 221.69 }, { "smiles": "CCOP(=S)(OCC)SCCl", "cid": 32739, "name": "Compound_32739", "mw": 234.71 }, { "smiles": "C=CCOC(=O)NCO", "cid": 32740, "name": "Compound_32740", "mw": 131.13 }, { "smiles": "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O.C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N", "cid": 32741, "name": "Compound_32741", "mw": 671.41 }, { "smiles": "C=C.C=CCC(=O)O", "cid": 32742, "name": "Compound_32742", "mw": 114.14 }, { "smiles": "C=CCC(=O)O", "cid": 32743, "name": "Compound_32743", "mw": 86.09 }, { "smiles": "CC(C)N(C(C)C)Cl", "cid": 32745, "name": "Compound_32745", "mw": 135.64 }, { "smiles": "CCCCCCC(=CCCCCC)C", "cid": 32746, "name": "Compound_32746", "mw": 196.38 }, { "smiles": "CC[Pb]CC", "cid": 32748, "name": "Compound_32748", "mw": 265.32 }, { "smiles": "C1C[C@H](C[C@H](C1)Cl)Cl", "cid": 32749, "name": "Compound_32749", "mw": 153.05 }, { "smiles": "CN(C)CCC(=O)C1=CNC2=CC=CC=C21", "cid": 32750, "name": "Compound_32750", "mw": 216.28 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=C4)C(C(C=C25)O)O", "cid": 32751, "name": "Compound_32751", "mw": 286.33 }, { "smiles": "CC(=O)N1C2=CC=CC=C2OC1=O", "cid": 32752, "name": "Compound_32752", "mw": 177.16 }, { "smiles": "CC(=O)N1C2=C(C=CC(=C2)Cl)OC1=O", "cid": 32753, "name": "Compound_32753", "mw": 211.6 }, { "smiles": "C=CCN1C2=C(C=CC(=C2)Cl)OC1=O", "cid": 32754, "name": "Compound_32754", "mw": 209.63 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2)C)C", "cid": 32755, "name": "Compound_32755", "mw": 224.3 }, { "smiles": "C#CC1=CC=C(C=C1)O", "cid": 32758, "name": "Compound_32758", "mw": 118.13 }, { "smiles": "CCCCC(=O)C=C(C)OC", "cid": 32760, "name": "Compound_32760", "mw": 156.22 }, { "smiles": "CC1=C(C=C(C=C1)N(C)C)OC(=O)NC", "cid": 32761, "name": "Compound_32761", "mw": 208.26 }, { "smiles": "CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1[C@H](CC2)O)CC3=C4C(CCN4C=C3)O)O.[Cl-]", "cid": 32762, "name": "Compound_32762", "mw": 485.02 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=CN=C4)C=C32", "cid": 32764, "name": "Compound_32764", "mw": 229.28 }, { "smiles": "COP(=O)(C1=CC=CC=C1)OC2=CC(=C(C=C2Cl)Br)Cl", "cid": 32765, "name": "Compound_32765", "mw": 396.0 }, { "smiles": "C1=CC(=CC=C1C[NH+](CCCl)CCCl)I.[Cl-]", "cid": 32766, "name": "Compound_32766", "mw": 394.51 }, { "smiles": "C1=CC(=CC=C1CN(CCCl)CCCl)I", "cid": 32767, "name": "Compound_32767", "mw": 358.05 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[NH+](C)CCCCCl.[Cl-]", "cid": 32768, "name": "Compound_32768", "mw": 319.28 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN(C)CCCCCl", "cid": 32769, "name": "Compound_32769", "mw": 282.81 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[NH+](C)CCCCCCl.[Cl-]", "cid": 32770, "name": "Compound_32770", "mw": 333.3 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN(C)CCCCCCl", "cid": 32771, "name": "Compound_32771", "mw": 296.84 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[NH+](C)CCCCCCCl.[Cl-]", "cid": 32772, "name": "Compound_32772", "mw": 347.33 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN(C)CCCCCCCl", "cid": 32773, "name": "Compound_32773", "mw": 310.87 }, { "smiles": "CCCCN(CCCC)C(=O)C1=CC=CC=C1", "cid": 32774, "name": "Compound_32774", "mw": 233.35 }, { "smiles": "[CH]CCCCC(=O)[N]", "cid": 32775, "name": "Compound_32775", "mw": 111.14 }, { "smiles": "CC(C)[C@](C(C)OC)(C(=O)O)O", "cid": 32776, "name": "Compound_32776", "mw": 176.21 }, { "smiles": "CCC(=O)C(=C)C", "cid": 32777, "name": "Compound_32777", "mw": 98.14 }, { "smiles": "CC1=CC(=NO1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NN3CCCCCC3", "cid": 32778, "name": "Compound_32778", "mw": 449.53 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OCCOC(=O)C(Cl)(Cl)Cl", "cid": 32779, "name": "Compound_32779", "mw": 386.87 }, { "smiles": "C=CCOC(=O)NC1=CC(=CC=C1)Cl", "cid": 32780, "name": "Compound_32780", "mw": 211.65 }, { "smiles": "C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)Cl", "cid": 32781, "name": "Compound_32781", "mw": 202.64 }, { "smiles": "CC1=CC=C(C=C1)CNC(=O)C", "cid": 32782, "name": "Compound_32782", "mw": 163.22 }, { "smiles": "C(C(F)(F)F)(C(F)(F)F)(OC(C(C(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(F)F)(F)F)F", "cid": 32783, "name": "Compound_32783", "mw": 611.96 }, { "smiles": "C(C(=O)O)N(CC(=O)O)N=O", "cid": 32784, "name": "Compound_32784", "mw": 162.1 }, { "smiles": "C(C(=O)O)N(CC(=O)O)[N+](=O)[O-]", "cid": 32785, "name": "Compound_32785", "mw": 178.1 }, { "smiles": "CC1=CC(=CC(=C1)C(=O)OC)C", "cid": 32786, "name": "Compound_32786", "mw": 164.2 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C=NC=C4", "cid": 32787, "name": "Compound_32787", "mw": 229.28 }, { "smiles": "CCCCCCCCC=CCCCCCCCCOP(O)OCCCCCCCCC=CCCCCCCCC", "cid": 32788, "name": "Compound_32788", "mw": 582.94 }, { "smiles": "C[C@H]1CC2([C@@H](CC[C@@]2(C(=O)C)OC(=O)C)C3[C@H]1C4CCC(=O)C=C4CC3)C", "cid": 32789, "name": "Compound_32789", "mw": 372.51 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)P(=O)(C(C)(C)C)Cl", "cid": 32790, "name": "Compound_32790", "mw": 272.76 }, { "smiles": "CC(C)CCCCCCCOP(=S)(OCCCCCCCC(C)C)[S-].CC(C)CCCCCCCOP(=S)(OCCCCCCCC(C)C)[S-].[Zn+2]", "cid": 32791, "name": "Compound_32791", "mw": 884.71 }, { "smiles": "CC(C)CCCCCCCOP(=S)(OCCCCCCCC(C)C)S", "cid": 32792, "name": "Compound_32792", "mw": 410.67 }, { "smiles": "CC(C)C(C)(C)C(C)(C)C(C)(C)S", "cid": 32793, "name": "Compound_32793", "mw": 202.41 }, { "smiles": "C(CCC(=O)O)CC(=O)O.C(CCO)CO", "cid": 32794, "name": "Compound_32794", "mw": 236.26 }, { "smiles": "CC(C)C1NC(=O)NC(=O)N1", "cid": 32795, "name": "Compound_32795", "mw": 157.17 }, { "smiles": "CCCCCCCCCCC(C)CCCC", "cid": 32796, "name": "Compound_32796", "mw": 226.45 }, { "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4([C@]3(C(CC2([C@]1(C(=O)CCl)O)C)O)F)C", "cid": 32797, "name": "Compound_32797", "mw": 410.91 }, { "smiles": "CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl", "cid": 32798, "name": "Compound_32798", "mw": 466.98 }, { "smiles": "C1=CC=C(C=C1)[C@@H]2[C@H](N2)C3=CC=CC=C3", "cid": 32799, "name": "Compound_32799", "mw": 195.26 }, { "smiles": "CSCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)N", "cid": 32800, "name": "Compound_32800", "mw": 1143.29 }, { "smiles": "C[C@]12CCC(CC1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4O)C)O", "cid": 32801, "name": "Compound_32801", "mw": 292.46 }, { "smiles": "CC12CC(C=C1)C3C2C(=O)OC3=O", "cid": 32802, "name": "Compound_32802", "mw": 178.19 }, { "smiles": "CC1COC(CO1)C", "cid": 32803, "name": "Compound_32803", "mw": 116.16 }, { "smiles": "C[C@@H]1CCC[C@H]1O", "cid": 32804, "name": "Compound_32804", "mw": 100.16 }, { "smiles": "C[C@H]1CCC[C@H]1O", "cid": 32805, "name": "Compound_32805", "mw": 100.16 }, { "smiles": "CC1=C2C=CC=CC2=C(C3=CC=CC=C13)CCl", "cid": 32806, "name": "Compound_32806", "mw": 240.73 }, { "smiles": "C[N+](C)(CC1CCCCC1(C#N)O)C(=O)CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)[N+](C)(C)CC4CCCCC4(C#N)O.[Br-].[Br-]", "cid": 32807, "name": "Compound_32807", "mw": 760.61 }, { "smiles": "CCC=CCCOC(=O)C1=CC=CC=C1", "cid": 32809, "name": "Compound_32809", "mw": 204.27 }, { "smiles": "CC1=CC=C(C=C1)C(C)C.CC1=CC(=CC=C1)C(C)C.CC1=CC=CC=C1C(C)C", "cid": 32810, "name": "Compound_32810", "mw": 402.67 }, { "smiles": "C1=CC=C(C(=C1)O)Cl.C1=CC(=CC(=C1)Cl)O.C1=CC(=CC=C1O)Cl", "cid": 32812, "name": "Compound_32812", "mw": 385.67 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)O.C1=CC(=C(C(=C1)Cl)O)Cl.C1=CC(=C(C=C1Cl)Cl)O.C1=CC(=C(C=C1Cl)O)Cl.C1=C(C=C(C=C1Cl)Cl)O", "cid": 32813, "name": "Compound_32813", "mw": 815.01 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O.C1=C(C(=C(C(=C1Cl)Cl)Cl)O)Cl.C1=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl", "cid": 32814, "name": "Compound_32814", "mw": 695.68 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)O)O", "cid": 32816, "name": "Compound_32816", "mw": 213.45 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)O)O)Cl", "cid": 32817, "name": "Compound_32817", "mw": 213.45 }, { "smiles": "C1=CC(=C(C(=C1Cl)O)O)Cl", "cid": 32819, "name": "Compound_32819", "mw": 179.0 }, { "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])Cl.C1=CC(=CC(=C1)Cl)[N+](=O)[O-].C1=CC(=CC=C1[N+](=O)[O-])Cl", "cid": 32820, "name": "Compound_32820", "mw": 472.67 }, { "smiles": "CC1=CC=C(C=C1)Cl.CC1=CC(=CC=C1)Cl.CC1=CC=CC=C1Cl", "cid": 32822, "name": "Compound_32822", "mw": 379.76 }, { "smiles": "CC(=O)C=CCCC=C", "cid": 32826, "name": "Compound_32826", "mw": 124.18 }, { "smiles": "C1CN(CCN1CC2=CC=CC=C2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "cid": 32827, "name": "Compound_32827", "mw": 418.97 }, { "smiles": "C1CN(CCN1C2=CC=CC=C2Cl)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "cid": 32828, "name": "Compound_32828", "mw": 439.39 }, { "smiles": "CC(C)C1=NC(=NC(=N1)C(C)C)C(C)C", "cid": 32829, "name": "Compound_32829", "mw": 207.32 }, { "smiles": "C1CC2=C(C1)C(=CC=C2)OCC(=O)O", "cid": 32830, "name": "Compound_32830", "mw": 192.21 }, { "smiles": "C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31.[I-].[I-]", "cid": 32831, "name": "Compound_32831", "mw": 438.05 }, { "smiles": "C(C[N+](=O)[O-])CO", "cid": 32832, "name": "Compound_32832", "mw": 105.09 }, { "smiles": "CC(C)NC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 32833, "name": "Compound_32833", "mw": 180.21 }, { "smiles": "CC1=CC(=CC(=C1)Cl)Cl", "cid": 32834, "name": "Compound_32834", "mw": 161.03 }, { "smiles": "CC(=C)C(=O)C.C=CC1=CC=CC=C1", "cid": 32835, "name": "Compound_32835", "mw": 188.27 }, { "smiles": "CC(=O)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", "cid": 32836, "name": "Compound_32836", "mw": 292.38 }, { "smiles": "CC(CC=C)(CC=C)O", "cid": 32837, "name": "Compound_32837", "mw": 126.2 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2NC(=O)OCCCl", "cid": 32839, "name": "Compound_32839", "mw": 249.7 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2NC(=O)OCCBr", "cid": 32840, "name": "Compound_32840", "mw": 294.15 }, { "smiles": "C1=CC(=CC=C1NC(=O)OCCCl)Cl", "cid": 32841, "name": "Compound_32841", "mw": 234.08 }, { "smiles": "COC(=O)NC1=CC(=CC(=C1)Cl)Cl", "cid": 32842, "name": "Compound_32842", "mw": 220.05 }, { "smiles": "CC(=O)[NH+]1CCC(CC1)C2=CC=C(C=C2)CC[NH+]3CCOCC3.[Cl-].[Cl-]", "cid": 32843, "name": "Compound_32843", "mw": 389.37 }, { "smiles": "CC(=O)N1CCC(CC1)C2=CC=C(C=C2)CCN3CCOCC3", "cid": 32844, "name": "Compound_32844", "mw": 316.45 }, { "smiles": "CCCC(=O)C1(CCN(CC1)C2=CC=CC=C2)CCN3CCOCC3", "cid": 32846, "name": "Compound_32846", "mw": 344.5 }, { "smiles": "C1C[NH+](CCC1C2=CC=C(C=C2)CC[NH+]3CCOCC3)C(=O)C4=CC=CC=C4.[Cl-].[Cl-]", "cid": 32847, "name": "Compound_32847", "mw": 451.44 }, { "smiles": "C1CN(CCC1C2=CC=C(C=C2)CCN3CCOCC3)C(=O)C4=CC=CC=C4", "cid": 32848, "name": "Compound_32848", "mw": 378.52 }, { "smiles": "C1=CC=C(C=C1)C(CN=C(N)N)O", "cid": 32850, "name": "Compound_32850", "mw": 179.22 }, { "smiles": "CC(C(C)C(=O)C)C(=O)C", "cid": 32851, "name": "Compound_32851", "mw": 142.2 }, { "smiles": "C(C(C(Cl)Cl)Cl)(C(Cl)Cl)Cl", "cid": 32852, "name": "Compound_32852", "mw": 264.79 }, { "smiles": "C[NH+](C)C.[N+](=O)([O-])[O-]", "cid": 32853, "name": "Compound_32853", "mw": 122.12 }, { "smiles": "C[N+](C)(C)CC1=CC=C(C=C1)Br.[Br-]", "cid": 32854, "name": "Compound_32854", "mw": 309.04 }, { "smiles": "CCCCOC1=NC(=NC(=N1)N)N", "cid": 32856, "name": "Compound_32856", "mw": 183.22 }, { "smiles": "C(CO)COCCCO", "cid": 32857, "name": "Compound_32857", "mw": 134.18 }, { "smiles": "C1=CC=C(C(=C1)N)N.C1=CC(=CC(=C1)N)N.C1=CC(=CC=C1N)N", "cid": 32858, "name": "Compound_32858", "mw": 324.43 }, { "smiles": "CCCCI.CCC(C)I", "cid": 32859, "name": "Compound_32859", "mw": 368.04 }, { "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)[O-].C1=C(C(=CC(=C1Cl)Cl)Cl)[O-].[Cu+2]", "cid": 32860, "name": "Compound_32860", "mw": 456.43 }, { "smiles": "COC1=C(C=C(C=C1)NC(=O)N)Cl", "cid": 32861, "name": "Compound_32861", "mw": 200.62 }, { "smiles": "CCCCCCCOC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", "cid": 32862, "name": "Compound_32862", "mw": 285.82 }, { "smiles": "CCCCCCCOC(=O)C(C1=CC=CC=C1)N", "cid": 32863, "name": "Compound_32863", "mw": 249.35 }, { "smiles": "CCN(CC)C(=O)CC(C(Cl)(Cl)Cl)O", "cid": 32864, "name": "Compound_32864", "mw": 262.56 }, { "smiles": "CCCCCCCCNCC(CN(C)C)C1=CC=CC=N1", "cid": 32865, "name": "Compound_32865", "mw": 291.48 }, { "smiles": "CC1C2=C(CC[NH+]1C)C=CC(=C2)C3=CC=CC=C3.[I-]", "cid": 32866, "name": "Compound_32866", "mw": 365.26 }, { "smiles": "CC1C2=C(CCN1C)C=CC(=C2)C3=CC=CC=C3", "cid": 32867, "name": "Compound_32867", "mw": 237.35 }, { "smiles": "C(CCCCN=C(N)N)CCCN=C(N)N", "cid": 32869, "name": "Compound_32869", "mw": 228.34 }, { "smiles": "CS[Hg]C", "cid": 32871, "name": "Compound_32871", "mw": 262.73 }, { "smiles": "CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C", "cid": 32872, "name": "Compound_32872", "mw": 345.4 }, { "smiles": "CN(C)CC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2", "cid": 32873, "name": "Compound_32873", "mw": 269.34 }, { "smiles": "CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.Cl", "cid": 32874, "name": "Compound_32874", "mw": 579.99 }, { "smiles": "CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O", "cid": 32875, "name": "Compound_32875", "mw": 543.53 }, { "smiles": "CCSC(=O)COC1=C(C=C(C=C1)Cl)C", "cid": 32876, "name": "Compound_32876", "mw": 244.74 }, { "smiles": "CC1=C(C(=CC=C1)C)S(=O)(=O)O", "cid": 32878, "name": "Compound_32878", "mw": 186.23 }, { "smiles": "CC1=CC(=CC(=C1)S(=O)(=O)O)C", "cid": 32879, "name": "Compound_32879", "mw": 186.23 }, { "smiles": "CCCCCCCCC1=CC(=CC=C1)S(=O)(=O)O", "cid": 32880, "name": "Compound_32880", "mw": 270.39 }, { "smiles": "CC(CO)OCC(C)O", "cid": 32881, "name": "Compound_32881", "mw": 134.18 }, { "smiles": "CC1=CC(=C(C=C1)C)Cl", "cid": 32883, "name": "Compound_32883", "mw": 140.61 }, { "smiles": "CC1=C(C(=CC=C1)Cl)C", "cid": 32884, "name": "Compound_32884", "mw": 140.61 }, { "smiles": "CC1=C(C(=CC=C1)C)Cl", "cid": 32885, "name": "Compound_32885", "mw": 140.61 }, { "smiles": "CC1=C(C=C(C=C1)Cl)C", "cid": 32886, "name": "Compound_32886", "mw": 140.61 }, { "smiles": "CC1=CC(=CC(=C1)Cl)C", "cid": 32887, "name": "Compound_32887", "mw": 140.61 }, { "smiles": "CCC1=C(NC2=C1C(=O)C(CC2)CN3CCC4(CC3)OCCO4)C", "cid": 32888, "name": "Compound_32888", "mw": 332.44 }, { "smiles": "CC1=C(C(=CC=C1)C)NC2=NCCS2", "cid": 32889, "name": "Compound_32889", "mw": 206.31 }, { "smiles": "CCC(=NO)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C", "cid": 32890, "name": "Compound_32890", "mw": 355.51 }, { "smiles": "CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OC(=O)CCC5CCCC5", "cid": 32891, "name": "Compound_32891", "mw": 414.63 }, { "smiles": "C[C@H](CC1=CC=CC=C1)N.C(C(C(=O)O)N)C(=O)O", "cid": 32892, "name": "Compound_32892", "mw": 268.31 }, { "smiles": "C[C@H](CC1=CC=CC=C1)N", "cid": 32893, "name": "Compound_32893", "mw": 135.21 }, { "smiles": "CN(C)CC1=CC=C(C=C1)O", "cid": 32895, "name": "Compound_32895", "mw": 151.21 }, { "smiles": "CN(C)CC1=CC(=CC=C1)O", "cid": 32896, "name": "Compound_32896", "mw": 151.21 }, { "smiles": "CN(C)CC1=CC=CC=C1O", "cid": 32897, "name": "Compound_32897", "mw": 151.21 }, { "smiles": "CC(C)CCCCCCCO", "cid": 32898, "name": "Compound_32898", "mw": 158.28 }, { "smiles": "CCCCCCCC=CC", "cid": 32899, "name": "Compound_32899", "mw": 140.27 }, { "smiles": "CCC1=CC=C(C=C1)CC.CCC1=CC(=CC=C1)CC.CCC1=CC=CC=C1CC", "cid": 32902, "name": "Compound_32902", "mw": 402.67 }, { "smiles": "CCC(=O)CC[N+](C)(C)C.[I-]", "cid": 32905, "name": "Compound_32905", "mw": 271.14 }, { "smiles": "CN(C)CCCC1C2=CC=CC=C2C[Se]C3=CC=CC=C13", "cid": 32908, "name": "Compound_32908", "mw": 344.36 }, { "smiles": "CCCNC1=NC(=NC(=N1)Cl)Cl", "cid": 32911, "name": "Compound_32911", "mw": 207.06 }, { "smiles": "CCCCCCCCC(CCCCCC)C(=O)O", "cid": 32912, "name": "Compound_32912", "mw": 256.43 }, { "smiles": "COC1=C(C=C(C=C1)C=CC(=O)NO)OC", "cid": 32913, "name": "Compound_32913", "mw": 223.23 }, { "smiles": "CCCCOC1=C(C=C(C=C1)C=CC(=O)NO)OC", "cid": 32914, "name": "Compound_32914", "mw": 265.31 }, { "smiles": "CCCCCOC1=C(C=CC(=C1)C=CC(=O)NO)OC", "cid": 32915, "name": "Compound_32915", "mw": 279.34 }, { "smiles": "COC1=CC=C(C=C1)C=CC(=O)NO", "cid": 32916, "name": "Compound_32916", "mw": 193.2 }, { "smiles": "CCOC1=C(C=C(C=C1)C=CC(=O)NO)Cl", "cid": 32917, "name": "Compound_32917", "mw": 241.67 }, { "smiles": "CCCCOC1=C(C=C(C=C1)C=CC(=O)NO)OCC", "cid": 32918, "name": "Compound_32918", "mw": 279.34 }, { "smiles": "CCCCOC1=C(C=C(C=C1)C=CC(=O)NO)Br", "cid": 32919, "name": "Compound_32919", "mw": 314.18 }, { "smiles": "CCCOC1=C(C=C(C=C1)C=CC(=O)NO)OC", "cid": 32920, "name": "Compound_32920", "mw": 251.28 }, { "smiles": "CNC(=O)N(C)C1=NN=C(S1)C(F)(F)F", "cid": 32921, "name": "Compound_32921", "mw": 240.21 }, { "smiles": "CCCOP(=S)(C)OCCC", "cid": 32924, "name": "Compound_32924", "mw": 196.25 }, { "smiles": "C1=CC(=C(C(=C1O)Br)Br)Br", "cid": 32928, "name": "Compound_32928", "mw": 330.8 }, { "smiles": "C1=C(C=C(C(=C1Br)Br)Br)O", "cid": 32929, "name": "Compound_32929", "mw": 330.8 }, { "smiles": "C1=C(C=C(C(=C1O)Br)Br)Br", "cid": 32930, "name": "Compound_32930", "mw": 330.8 }, { "smiles": "C1=C(C(=CC(=C1Br)Br)Br)O", "cid": 32931, "name": "Compound_32931", "mw": 330.8 }, { "smiles": "CCCC=C.CCC=CC", "cid": 32932, "name": "Compound_32932", "mw": 140.27 }, { "smiles": "CCCCCCCCCCC=CC1CC(=O)OC1=O", "cid": 32933, "name": "Compound_32933", "mw": 266.38 }, { "smiles": "CCCCCCCCCCC=CC", "cid": 32934, "name": "Compound_32934", "mw": 182.35 }, { "smiles": "CCCCC=CCC", "cid": 32935, "name": "Compound_32935", "mw": 112.22 }, { "smiles": "CCCC=CCCCCCC=C", "cid": 32936, "name": "Compound_32936", "mw": 166.31 }, { "smiles": "CCC(=O)OC1(CCN(CC1CC=C)C)C2=CC=CC=C2", "cid": 32938, "name": "Compound_32938", "mw": 287.4 }, { "smiles": "C1CN=C(N1)C(C2=CC=C(C=C2)Cl)(C3=CC=CC=N3)O", "cid": 32940, "name": "Compound_32940", "mw": 287.75 }, { "smiles": "CCC1(C2=CC=CC=C2C3=CC=CC=C31)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 32941, "name": "Compound_32941", "mw": 373.92 }, { "smiles": "CCC1(C2=CC=CC=C2C3=CC=CC=C31)C(=O)OCCN(CC)CC", "cid": 32942, "name": "Compound_32942", "mw": 337.46 }, { "smiles": "C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N.OS(=O)(=O)O", "cid": 32943, "name": "Compound_32943", "mw": 582.58 }, { "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)C[C@H]4[C@@]5(C3CC[C@]6([C@@]5(CCC6C7=CC(=O)OC7)O)C)O4)C)OC(=O)C)OC)O", "cid": 32944, "name": "Compound_32944", "mw": 590.71 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)C2=C(SN=C2C)NC(=O)C3=CC=CC=C3", "cid": 32945, "name": "Compound_32945", "mw": 381.46 }, { "smiles": "CC[NH+](CC)CCCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13.[Cl-]", "cid": 32946, "name": "Compound_32946", "mw": 359.9 }, { "smiles": "CCN(CC)CCCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13", "cid": 32947, "name": "Compound_32947", "mw": 323.44 }, { "smiles": "CCC(C)NC(=O)C=CC=CCCC=CC", "cid": 32948, "name": "Compound_32948", "mw": 221.34 }, { "smiles": "COC1=CC=CC=C1OCC(COC(=O)C2=CN=CC=C2)O", "cid": 32949, "name": "Compound_32949", "mw": 303.31 }, { "smiles": "CC(CON=C1C2=CC=CC=C2C=CC3=CC=CC=C31)[NH+](C)C.[Cl-]", "cid": 32951, "name": "Compound_32951", "mw": 342.87 }, { "smiles": "CC(CON=C1C2=CC=CC=C2C=CC3=CC=CC=C31)N(C)C", "cid": 32952, "name": "Compound_32952", "mw": 306.41 }, { "smiles": "CC[NH+](CC)CCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31.[Cl-]", "cid": 32955, "name": "Compound_32955", "mw": 356.9 }, { "smiles": "CCN(CC)CCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31", "cid": 32956, "name": "Compound_32956", "mw": 320.44 }, { "smiles": "C1CC[NH+](C1)CCON=C2C3=CC=CC=C3C=CC4=CC=CC=C42.[Cl-]", "cid": 32957, "name": "Compound_32957", "mw": 354.88 }, { "smiles": "C1CCN(C1)CCON=C2C3=CC=CC=C3C=CC4=CC=CC=C42", "cid": 32958, "name": "Compound_32958", "mw": 318.42 }, { "smiles": "C[NH+](C)CCCO[NH+]=C1C2=CC=CC=C2C=CC3=CC=CC=C31.[Cl-].[Cl-]", "cid": 32959, "name": "Compound_32959", "mw": 379.33 }, { "smiles": "CN(C)CCCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31", "cid": 32960, "name": "Compound_32960", "mw": 306.41 }, { "smiles": "CC[NH+](CC)CCCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31.[O-]Cl(=O)(=O)=O", "cid": 32961, "name": "Compound_32961", "mw": 434.92 }, { "smiles": "CCN(CC)CCCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31", "cid": 32962, "name": "Compound_32962", "mw": 334.46 }, { "smiles": "CCCCN(CCC)N=O", "cid": 32965, "name": "Compound_32965", "mw": 144.22 }, { "smiles": "C(CCO)CN(CCCCO)N=O", "cid": 32966, "name": "Compound_32966", "mw": 190.24 }, { "smiles": "CCCCCOC(=O)CCC(C)C", "cid": 32967, "name": "Compound_32967", "mw": 186.29 }, { "smiles": "CCCCC1=CC2=C(C=C1)C(=CC(=C2)CCCC)S(=O)(=O)O", "cid": 32969, "name": "Compound_32969", "mw": 320.45 }, { "smiles": "CC1CCCC2=CC=CC(=C12)C", "cid": 32970, "name": "Compound_32970", "mw": 160.26 }, { "smiles": "C1=CC(=C(C=C1C2=NN=C(O2)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])[N+](=O)[O-])Cl", "cid": 32971, "name": "Compound_32971", "mw": 381.13 }, { "smiles": "CCC1=CC=C(C=C1)O.CCC1=CC(=CC=C1)O.CCC1=CC=CC=C1O", "cid": 32972, "name": "Compound_32972", "mw": 366.5 }, { "smiles": "CC1=CC=C(O1)CCC[N+](C)(C)CC2=CC=CC=C2.[I-]", "cid": 32973, "name": "Compound_32973", "mw": 385.29 }, { "smiles": "CC(CCC1=CC=CO1)[N+](C)(C)CC2=CC=CC=C2.[I-]", "cid": 32975, "name": "Compound_32975", "mw": 385.29 }, { "smiles": "CC(CC1=CC=CO1)C[N+](C)(C)CC2=CC=CC=C2.[I-]", "cid": 32977, "name": "Compound_32977", "mw": 385.29 }, { "smiles": "CCC(CC1=CC=CO1)C[N+](C)(C)CC2=CC=CC=C2.[I-]", "cid": 32979, "name": "Compound_32979", "mw": 399.32 }, { "smiles": "CC(=O)SCC1CS1", "cid": 32981, "name": "Compound_32981", "mw": 148.25 }, { "smiles": "CN(C)CCCC1=CC=CO1", "cid": 32982, "name": "Compound_32982", "mw": 153.22 }, { "smiles": "CC1=CC=C(O1)CCCN(C)C", "cid": 32983, "name": "Compound_32983", "mw": 167.25 }, { "smiles": "CC(CCC1=CC=CO1)N(C)C", "cid": 32984, "name": "Compound_32984", "mw": 167.25 }, { "smiles": "CC(CC1=CC=CO1)CN(C)C", "cid": 32985, "name": "Compound_32985", "mw": 167.25 }, { "smiles": "CCC(CC1=CC=CO1)CN(C)C", "cid": 32986, "name": "Compound_32986", "mw": 181.28 }, { "smiles": "C[NH+](C)CCCC1=CC=CO1.[Cl-]", "cid": 32987, "name": "Compound_32987", "mw": 189.69 }, { "smiles": "CC1=CC=C(O1)CCC[N+](C)(C)C.[Cl-]", "cid": 32988, "name": "Compound_32988", "mw": 217.74 }, { "smiles": "CC(CCC1=CC=CO1)[NH+](C)C.[Cl-]", "cid": 32990, "name": "Compound_32990", "mw": 203.71 }, { "smiles": "CC(CC1=CC=CO1)C[NH+](C)C.[Cl-]", "cid": 32991, "name": "Compound_32991", "mw": 203.71 }, { "smiles": "CCC(CC1=CC=CO1)C[NH+](C)C.[Cl-]", "cid": 32992, "name": "Compound_32992", "mw": 217.74 }, { "smiles": "C[N+](C)(CCCC1=CC=CO1)CC2=CC=CC=C2.[I-]", "cid": 32993, "name": "Compound_32993", "mw": 371.26 }, { "smiles": "CN(C)C(=O)CNC(=O)CC1=CC=CC=C1", "cid": 32995, "name": "Compound_32995", "mw": 220.27 }, { "smiles": "CCC(C1=CC=CC=C1)(C(C)[NH2+]C)O.[Cl-]", "cid": 32996, "name": "Compound_32996", "mw": 229.75 }, { "smiles": "CCC(C1=CC=CC=C1)(C(C)NC)O", "cid": 32997, "name": "Compound_32997", "mw": 193.29 }, { "smiles": "CCCCCCC=C=O", "cid": 32999, "name": "Compound_32999", "mw": 126.2 }, { "smiles": "CCCCC=CCC=O", "cid": 33000, "name": "Compound_33000", "mw": 126.2 }, { "smiles": "CCCC=CCCC=O", "cid": 33001, "name": "Compound_33001", "mw": 126.2 }, { "smiles": "CC(C)CCCCCCCCCC(=O)O", "cid": 33002, "name": "Compound_33002", "mw": 214.35 }, { "smiles": "C(=O)(C(=O)[O-])[O-].[Ca+2]", "cid": 33005, "name": "Compound_33005", "mw": 128.1 }, { "smiles": "CCCCCCN(C(=O)C)C(=O)C", "cid": 33006, "name": "Compound_33006", "mw": 185.27 }, { "smiles": "CCS(=O)(=O)CCN1C=C(N=C1C)[N+](=O)[O-]", "cid": 33007, "name": "Compound_33007", "mw": 247.28 }, { "smiles": "CC1=C(OCCO1)C", "cid": 33008, "name": "Compound_33008", "mw": 114.14 }, { "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Ni+2]", "cid": 33009, "name": "Compound_33009", "mw": 348.92 }, { "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2C=CC4=CC(CCC34C)OC(=O)C5=CC=CC=C5)C", "cid": 33010, "name": "Compound_33010", "mw": 488.76 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=C(C4=C1CCCC4)C", "cid": 33012, "name": "Compound_33012", "mw": 260.38 }, { "smiles": "CC1(C2=CC=CC=C2C(S1)(CCC[NH2+]C)C3=CC=CC=C3)C.[Cl-]", "cid": 33013, "name": "Compound_33013", "mw": 347.95 }, { "smiles": "CC1(C2=CC=CC=C2C(S1)(CCCNC)C3=CC=CC=C3)C", "cid": 33014, "name": "Compound_33014", "mw": 311.49 }, { "smiles": "CCCCCCCl.CCCCC(C)Cl.CCCC(CC)Cl", "cid": 33015, "name": "Compound_33015", "mw": 361.87 }, { "smiles": "CCCC(CC)Cl", "cid": 33016, "name": "Compound_33016", "mw": 120.62 }, { "smiles": "CCCCCCI.CCCCC(C)I.CCCC(CC)I", "cid": 33017, "name": "Compound_33017", "mw": 636.22 }, { "smiles": "CCCC(CC)I", "cid": 33018, "name": "Compound_33018", "mw": 212.07 }, { "smiles": "CCCCC(C)I", "cid": 33019, "name": "Compound_33019", "mw": 212.07 }, { "smiles": "CCCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O", "cid": 33020, "name": "Compound_33020", "mw": 340.53 }, { "smiles": "CC1=CC=C(C=C1)F.CC1=CC(=CC=C1)F.CC1=CC=CC=C1F", "cid": 33021, "name": "Compound_33021", "mw": 330.39 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O", "cid": 33022, "name": "Compound_33022", "mw": 356.55 }, { "smiles": "CC(CO)OC(C)COC(C)COC", "cid": 33023, "name": "Compound_33023", "mw": 206.28 }, { "smiles": "CC1=C2C(=NN(C(=O)C2=NO1)C)C", "cid": 33024, "name": "Compound_33024", "mw": 179.18 }, { "smiles": "CN1C(=O)C2=NOC=C2C(=N1)C3=CC=CC=C3", "cid": 33025, "name": "Compound_33025", "mw": 227.22 }, { "smiles": "C1=CC=C(C=C1)C2=NN(C(=O)C3=NOC=C23)C4=CC=CC=C4", "cid": 33026, "name": "Compound_33026", "mw": 289.29 }, { "smiles": "CC1=C2C(=NN(C(=O)C2=NO1)C)C3=CC=CC=C3", "cid": 33027, "name": "Compound_33027", "mw": 241.25 }, { "smiles": "CC1=C2C(=NN(C(=O)C2=NO1)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 33028, "name": "Compound_33028", "mw": 303.32 }, { "smiles": "C1=CC=C(C=C1)C2=NNC(=O)C3=NOC=C23", "cid": 33029, "name": "Compound_33029", "mw": 213.2 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)OC1[C@H]([C@H](C(O[C@@H]1SC)C(C(C)Cl)NC(=O)[C@@H]2C[C@H](CN2C)CCC)O)O.Cl", "cid": 33030, "name": "Compound_33030", "mw": 699.87 }, { "smiles": "C(CC(=O)O)[C@@H](C(=O)O)N", "cid": 33032, "name": "Compound_33032", "mw": 147.13 }, { "smiles": "CN(C)CC1=CNC2=C1C=C(C=C2)C#N", "cid": 33033, "name": "Compound_33033", "mw": 199.26 }, { "smiles": "CC12CCC3C(C1CC[C@@H]2O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)CCC5=C3C=CC(=C5)O", "cid": 33034, "name": "Compound_33034", "mw": 434.53 }, { "smiles": "C#CC(Cl)Cl", "cid": 33035, "name": "Compound_33035", "mw": 108.96 }, { "smiles": "CN(C)CC[C@@H](C1=CC=C(C=C1)Cl)C2=CC=CC=N2", "cid": 33036, "name": "Compound_33036", "mw": 274.8 }, { "smiles": "[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O", "cid": 33037, "name": "Compound_33037", "mw": 210.14 }, { "smiles": "CCCCCC=CCC=CCCCCCCCC(=O)OCCCl", "cid": 33038, "name": "Compound_33038", "mw": 342.95 }, { "smiles": "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)F", "cid": 33039, "name": "Compound_33039", "mw": 244.22 }, { "smiles": "CCCCOCCCOC(=O)CCOC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 33040, "name": "Compound_33040", "mw": 383.7 }, { "smiles": "CN(C)C(CCC1=CC=CO1)C2=CC=CC=C2", "cid": 33041, "name": "Compound_33041", "mw": 229.32 }, { "smiles": "C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N", "cid": 33042, "name": "Compound_33042", "mw": 454.48 }, { "smiles": "CCC1=CC(=C(C=C1)C)CC.CCC1=C(C(=CC=C1)CC)C.CCC1=C(C=C(C=C1)C)CC.CCC1=CC=CC(=C1CC)C.CCC1=CC(=CC(=C1)C)CC", "cid": 33043, "name": "Compound_33043", "mw": 741.24 }, { "smiles": "CCC1=CC(=C(C=C1)C)CC", "cid": 33044, "name": "Compound_33044", "mw": 148.25 }, { "smiles": "CCC1=C(C(=CC=C1)CC)C", "cid": 33045, "name": "Compound_33045", "mw": 148.25 }, { "smiles": "CCC1=CC=CC(=C1CC)C", "cid": 33046, "name": "Compound_33046", "mw": 148.25 }, { "smiles": "CCC1=C(C=C(C=C1)C)CC", "cid": 33047, "name": "Compound_33047", "mw": 148.25 }, { "smiles": "CCC1=CC=C(C=C1)C.CCC1=CC=CC(=C1)C.CCC1=CC=CC=C1C", "cid": 33048, "name": "Compound_33048", "mw": 360.59 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)N=C=O", "cid": 33050, "name": "Compound_33050", "mw": 188.01 }, { "smiles": "CC1=CC(=C(C=C1)C)C.CC1=C(C(=CC=C1)C)C.CC1=CC(=CC(=C1)C)C", "cid": 33051, "name": "Compound_33051", "mw": 360.59 }, { "smiles": "CCC1CCC2CCCCC2C1.CCC1CCCC2C1CCCC2", "cid": 33052, "name": "Compound_33052", "mw": 332.62 }, { "smiles": "CCC1CCCC2C1CCCC2", "cid": 33053, "name": "Compound_33053", "mw": 166.31 }, { "smiles": "CCC1CCC2CCCCC2C1", "cid": 33054, "name": "Compound_33054", "mw": 166.31 }, { "smiles": "CCOC(=S)SCC(=O)O", "cid": 33055, "name": "Compound_33055", "mw": 180.25 }, { "smiles": "CN(C)N=CC(=O)C1=CC=C(C=C1)OC", "cid": 33056, "name": "Compound_33056", "mw": 206.24 }, { "smiles": "CN(C)N=CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]", "cid": 33057, "name": "Compound_33057", "mw": 221.22 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C=NN2CCCC2", "cid": 33059, "name": "Compound_33059", "mw": 216.28 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C=NN2CCCC2", "cid": 33060, "name": "Compound_33060", "mw": 232.28 }, { "smiles": "C1CCN(C1)N=CC(=O)C2=CC=C(C=C2)Cl", "cid": 33061, "name": "Compound_33061", "mw": 236.7 }, { "smiles": "C1CCN(C1)N=CC(=O)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 33062, "name": "Compound_33062", "mw": 247.25 }, { "smiles": "C1CCN(C1)N=CC(=O)C2=CC=C(C=C2)OC3=CC=CC=C3", "cid": 33063, "name": "Compound_33063", "mw": 294.35 }, { "smiles": "C1CCN(CC1)N=CC(=O)C2=CC=CC=C2", "cid": 33064, "name": "Compound_33064", "mw": 216.28 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C=NN2CCCCC2", "cid": 33065, "name": "Compound_33065", "mw": 230.31 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C=NN2CCCCC2", "cid": 33066, "name": "Compound_33066", "mw": 246.31 }, { "smiles": "C1CCN(CC1)N=CC(=O)C2=CC=C(C=C2)Cl", "cid": 33067, "name": "Compound_33067", "mw": 250.73 }, { "smiles": "C1=CC(=C(C=C1Br)Br)NC(=O)C(Cl)Cl", "cid": 33068, "name": "Compound_33068", "mw": 361.85 }, { "smiles": "CC1CCCN(C1)CCCN", "cid": 33069, "name": "Compound_33069", "mw": 156.27 }, { "smiles": "C1CCN(CC1)N=CC(=O)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 33070, "name": "Compound_33070", "mw": 261.28 }, { "smiles": "C1CCN(CC1)N=CC(=O)C2=CC=C(C=C2)C3=CC=CC=C3", "cid": 33071, "name": "Compound_33071", "mw": 292.38 }, { "smiles": "C1CCN(CC1)N=CC(=O)C2=CC=C(C=C2)SC3=CC=CC=C3", "cid": 33072, "name": "Compound_33072", "mw": 324.45 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C=NN2CCOCC2", "cid": 33073, "name": "Compound_33073", "mw": 232.28 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C=NN2CCOCC2", "cid": 33074, "name": "Compound_33074", "mw": 248.28 }, { "smiles": "C1COCCN1N=CC(=O)C2=CC=C(C=C2)Cl", "cid": 33075, "name": "Compound_33075", "mw": 252.7 }, { "smiles": "C1COCCN1N=CC(=O)C2=CC=C(C=C2)C3=CC=CC=C3", "cid": 33076, "name": "Compound_33076", "mw": 294.35 }, { "smiles": "C1COCCN1N=CC(=O)C2=CC=C(C=C2)OC3=CC=CC=C3", "cid": 33077, "name": "Compound_33077", "mw": 310.35 }, { "smiles": "CN1CCN(CC1)N=CC(=O)C2=CC=CC=C2", "cid": 33079, "name": "Compound_33079", "mw": 231.3 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C=NN2CCN(CC2)C", "cid": 33080, "name": "Compound_33080", "mw": 245.33 }, { "smiles": "CN1CCN(CC1)N=CC(=O)C2=CC=C(C=C2)OC3=CC=CC=C3", "cid": 33082, "name": "Compound_33082", "mw": 323.4 }, { "smiles": "CN1CCN(CC1)N=CC(=O)C2=CC=C(C=C2)OC", "cid": 33084, "name": "Compound_33084", "mw": 261.32 }, { "smiles": "CN1CCN(CC1)N=CC(=O)C2=CC=C(C=C2)Cl", "cid": 33086, "name": "Compound_33086", "mw": 265.74 }, { "smiles": "CN1CCN(CC1)N=CC(=O)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 33088, "name": "Compound_33088", "mw": 276.3 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)SSC2=CC=C(C=C2)Cl", "cid": 33091, "name": "Compound_33091", "mw": 296.8 }, { "smiles": "CC1=CC=C(C=C1)C(=O)O.CC1=CC(=CC=C1)C(=O)O.CC1=CC=CC=C1C(=O)O", "cid": 33092, "name": "Compound_33092", "mw": 408.45 }, { "smiles": "CC1=CC=CC=C1C(=O)OC", "cid": 33094, "name": "Compound_33094", "mw": 150.18 }, { "smiles": "C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])[N+](=O)[O-]", "cid": 33096, "name": "Compound_33096", "mw": 202.55 }, { "smiles": "C1=CC(=C(C=C1Cl)[N+](=O)[O-])[N+](=O)[O-]", "cid": 33097, "name": "Compound_33097", "mw": 202.55 }, { "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])Cl)[N+](=O)[O-]", "cid": 33098, "name": "Compound_33098", "mw": 202.55 }, { "smiles": "C(CC(=O)O)C(=O)O.C(CO)O", "cid": 33099, "name": "Compound_33099", "mw": 180.16 }, { "smiles": "C1=CC=C(C(=C1)C2=CC(=CC=C2)Cl)Cl", "cid": 33100, "name": "Compound_33100", "mw": 223.1 }, { "smiles": "C=CC(=O)OCCCO", "cid": 33101, "name": "Compound_33101", "mw": 130.14 }, { "smiles": "CC1=CC2=C(C=C1)OC=C2", "cid": 33103, "name": "Compound_33103", "mw": 132.16 }, { "smiles": "CC1=C2C=COC2=CC=C1", "cid": 33104, "name": "Compound_33104", "mw": 132.16 }, { "smiles": "CC1=C2C(=CC=C1)C=CO2", "cid": 33105, "name": "Compound_33105", "mw": 132.16 }, { "smiles": "CC1=CC2=C(C=C1)C(=CO2)C.CC1=C2C=C(OC2=CC=C1)C.CC1=C2C=COC2=C(C=C1)C.CC1=CC2=C(C=C1C)OC=C2", "cid": 33106, "name": "Compound_33106", "mw": 584.76 }, { "smiles": "CC1=CC2=C(C=C1)C(=CO2)C", "cid": 33107, "name": "Compound_33107", "mw": 146.19 }, { "smiles": "CC1=C2C=C(OC2=CC=C1)C", "cid": 33108, "name": "Compound_33108", "mw": 146.19 }, { "smiles": "CC1=C2C=COC2=C(C=C1)C", "cid": 33109, "name": "Compound_33109", "mw": 146.19 }, { "smiles": "CC1=CC2=C(C=C1C)OC=C2", "cid": 33110, "name": "Compound_33110", "mw": 146.19 }, { "smiles": "CC1=C2C=C(C=CC2=NC3=C1C=C(C=C3)N)N", "cid": 33111, "name": "Compound_33111", "mw": 223.28 }, { "smiles": "CCCOC(=O)NCCC[NH+](C)C.[Cl-]", "cid": 33112, "name": "Compound_33112", "mw": 224.73 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N", "cid": 33113, "name": "Compound_33113", "mw": 506.2 }, { "smiles": "CC1CC=C(C(=C1C)C)C.CC1=CC(=C(C(=C1)C)C)C.CC1=CC(=C(C=C1C)C)C", "cid": 33114, "name": "Compound_33114", "mw": 404.68 }, { "smiles": "CC1CC=C(C(=C1C)C)C", "cid": 33115, "name": "Compound_33115", "mw": 136.24 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)N.C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N", "cid": 33116, "name": "Compound_33116", "mw": 446.46 }, { "smiles": "CC(Br)Br.C(CBr)Br", "cid": 33117, "name": "Compound_33117", "mw": 375.72 }, { "smiles": "CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)OC(=O)C", "cid": 33119, "name": "Compound_33119", "mw": 576.73 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)O", "cid": 33120, "name": "Compound_33120", "mw": 621.0 }, { "smiles": "C1C(CC(CC(CC(CC(CC1Br)Br)Br)Br)Br)Br", "cid": 33121, "name": "Compound_33121", "mw": 641.7 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Br)C(=O)O.C1=CC(=C(C(=C1)Br)Cl)C(=O)O.C1=CC(=C(C(=C1)Br)C(=O)O)Cl.C1=CC(=C(C=C1Cl)Br)C(=O)O.C1=CC(=C(C=C1Br)C(=O)O)Cl.C1=C(C=C(C=C1Cl)Br)C(=O)O", "cid": 33122, "name": "Compound_33122", "mw": 1412.78 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Br)C(=O)O", "cid": 33123, "name": "Compound_33123", "mw": 235.46 }, { "smiles": "C1=CC(=C(C(=C1)Br)Cl)C(=O)O", "cid": 33124, "name": "Compound_33124", "mw": 235.46 }, { "smiles": "C1=CC(=C(C(=C1)Br)C(=O)O)Cl", "cid": 33125, "name": "Compound_33125", "mw": 235.46 }, { "smiles": "C1=CC(=C(C=C1Cl)Br)C(=O)O", "cid": 33126, "name": "Compound_33126", "mw": 235.46 }, { "smiles": "C1=CC(=C(C=C1Br)C(=O)O)Cl", "cid": 33127, "name": "Compound_33127", "mw": 235.46 }, { "smiles": "C1=C(C=C(C=C1Cl)Br)C(=O)O", "cid": 33128, "name": "Compound_33128", "mw": 235.46 }, { "smiles": "C1=CC=C(C(=C1)C([N+](=O)[O-])[N+](=O)[O-])[O-].[Na+]", "cid": 33129, "name": "Compound_33129", "mw": 220.12 }, { "smiles": "C1=CC=C(C(=C1)C([N+](=O)[O-])[N+](=O)[O-])O", "cid": 33130, "name": "Compound_33130", "mw": 198.13 }, { "smiles": "C[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC.[Cl-]", "cid": 33131, "name": "Compound_33131", "mw": 347.84 }, { "smiles": "CCCOC(C)C1(C(=O)NC(=O)NC1=O)CC=C", "cid": 33132, "name": "Compound_33132", "mw": 254.29 }, { "smiles": "CC1=CC(=CC(=C1)OP(=O)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C)C", "cid": 33133, "name": "Compound_33133", "mw": 410.45 }, { "smiles": "CC=CCC(=O)C", "cid": 33134, "name": "Compound_33134", "mw": 98.14 }, { "smiles": "CCC1=NC=CN=C1OC", "cid": 33135, "name": "Compound_33135", "mw": 138.17 }, { "smiles": "C(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]", "cid": 33136, "name": "Compound_33136", "mw": 219.97 }, { "smiles": "C1=CC(=C(C(=C1)O)C(=O)C2=CC(=C(N2)Cl)Cl)O", "cid": 33137, "name": "Compound_33137", "mw": 272.09 }, { "smiles": "C1=CC=C(C=C1)C[NH2+]C(=NCC2=CC=CC=C2)N.[Cl-]", "cid": 33141, "name": "Compound_33141", "mw": 275.78 }, { "smiles": "C1=CC=C(C=C1)CNC(=NCC2=CC=CC=C2)N", "cid": 33142, "name": "Compound_33142", "mw": 239.32 }, { "smiles": "C1=CC=C(C=C1)C[NH2+]C(=[NH+]CC2=CC=CC=C2)[NH2+]CC3=CC=CC=C3.[Cl-].[Cl-].[Cl-]", "cid": 33143, "name": "Compound_33143", "mw": 438.83 }, { "smiles": "C1=CC=C(C=C1)CNC(=NCC2=CC=CC=C2)NCC3=CC=CC=C3", "cid": 33144, "name": "Compound_33144", "mw": 329.45 }, { "smiles": "C1=CC=C(C=C1)C[NH+]=C(N)NCC2=CC=CC=C2Cl.[I-]", "cid": 33145, "name": "Compound_33145", "mw": 401.68 }, { "smiles": "C1=CC=C(C=C1)CN=C(N)NCC2=CC=CC=C2Cl", "cid": 33146, "name": "Compound_33146", "mw": 273.77 }, { "smiles": "C=CCSC1=NC(=NC(=N1)Cl)Cl", "cid": 33147, "name": "Compound_33147", "mw": 222.1 }, { "smiles": "C1=CC=C(C=C1)CSC2=NC(=NC(=N2)Cl)Cl", "cid": 33148, "name": "Compound_33148", "mw": 272.16 }, { "smiles": "C(CN)[NH3+].OS(=O)(=O)[O-]", "cid": 33149, "name": "Compound_33149", "mw": 158.18 }, { "smiles": "CC(CC(CC(OC)OC)OC)OC", "cid": 33150, "name": "Compound_33150", "mw": 206.28 }, { "smiles": "C=CC1CCC(OC1)C=C", "cid": 33151, "name": "Compound_33151", "mw": 138.21 }, { "smiles": "CCOC1CC(CCO1)C", "cid": 33152, "name": "Compound_33152", "mw": 144.21 }, { "smiles": "CCC(CCCCOC(=O)C1=CC=CC=C1)COC(=O)C2=CC=CC=C2", "cid": 33153, "name": "Compound_33153", "mw": 354.45 }, { "smiles": "CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC", "cid": 33154, "name": "Compound_33154", "mw": 390.56 }, { "smiles": "CCCCN(CCCC)CCC#N", "cid": 33155, "name": "Compound_33155", "mw": 182.31 }, { "smiles": "CCC(Cl)(Cl)Cl.CC(C(Cl)Cl)Cl.C(CCl)C(Cl)Cl", "cid": 33156, "name": "Compound_33156", "mw": 442.3 }, { "smiles": "C(CCl)C(Cl)Cl", "cid": 33157, "name": "Compound_33157", "mw": 147.43 }, { "smiles": "CC(=CC(=NN=C(N)N)C1=CC=CC=C1)C2=CC=CC=C2", "cid": 33160, "name": "Compound_33160", "mw": 278.36 }, { "smiles": "C1=CC(=CC=C1C(=NN=C(N)N)C2=CC(=C(C=C2)Cl)Cl)C(F)(F)F", "cid": 33162, "name": "Compound_33162", "mw": 375.18 }, { "smiles": "COCCSCCO", "cid": 33163, "name": "Compound_33163", "mw": 136.22 }, { "smiles": "CC(C)C1=NC=CN=C1OC", "cid": 33166, "name": "Compound_33166", "mw": 152.2 }, { "smiles": "C(CCO)CO.C(CC(=O)O)C(=O)O", "cid": 33167, "name": "Compound_33167", "mw": 208.21 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2C[NH3+])OC)C3=CC=CC=C3.[Cl-]", "cid": 33168, "name": "Compound_33168", "mw": 331.8 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CN)OC)C3=CC=CC=C3", "cid": 33169, "name": "Compound_33169", "mw": 295.34 }, { "smiles": "CC(=O)OC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC(=O)C)OC(=O)C)OC(=O)C", "cid": 33172, "name": "Compound_33172", "mw": 484.41 }, { "smiles": "C=C=CCCl", "cid": 33173, "name": "Compound_33173", "mw": 88.54 }, { "smiles": "CCN(CC)C(=O)CC(C(=O)O)NCC1=CC=CC=C1", "cid": 33174, "name": "Compound_33174", "mw": 278.35 }, { "smiles": "C1=CC=C(C=C1)CNC(CC(=O)NCC2=CC=CC=C2)C(=O)O", "cid": 33175, "name": "Compound_33175", "mw": 312.37 }, { "smiles": "CC1=C(C2=C(N1CC(=O)O)C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl", "cid": 33176, "name": "Compound_33176", "mw": 357.79 }, { "smiles": "CC1=C(C2=C(N1CC(=O)O)C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)F", "cid": 33177, "name": "Compound_33177", "mw": 341.34 }, { "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC3C2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O", "cid": 33178, "name": "Compound_33178", "mw": 552.66 }, { "smiles": "CCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O", "cid": 33179, "name": "Compound_33179", "mw": 286.33 }, { "smiles": "C1=CC(=CC=C1CC2=CC(=C(C=C2)N)CC3=CC=C(C=C3)N)N", "cid": 33182, "name": "Compound_33182", "mw": 303.41 }, { "smiles": "CCCCCCCCCCSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C", "cid": 33183, "name": "Compound_33183", "mw": 366.53 }, { "smiles": "CN=[N+](C)[O-]", "cid": 33184, "name": "Compound_33184", "mw": 74.08 }, { "smiles": "CCCCCCC(C)OC(=O)CS[Sn](CCCC)(SCC(=O)OC(C)CCCCCC)SCC(=O)OC(C)CCCCCC", "cid": 33185, "name": "Compound_33185", "mw": 785.81 }, { "smiles": "CCCC[SnH]", "cid": 33186, "name": "Compound_33186", "mw": 176.84 }, { "smiles": "CCCCCCC(C)OC(=O)CS", "cid": 33187, "name": "Compound_33187", "mw": 204.33 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2Cl)CBr", "cid": 33188, "name": "Compound_33188", "mw": 305.6 }, { "smiles": "CCN(CCC(=O)OCCCCC(=O)OCCN(CC)C1=CC(=C(C=C1)C=C(C#N)C#N)C)C2=CC(=C(C=C2)C=C(C#N)C#N)C", "cid": 33189, "name": "Compound_33189", "mw": 620.75 }, { "smiles": "[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[NH4+].[Fe+2].[Fe+3]", "cid": 33190, "name": "Compound_33190", "mw": 285.84 }, { "smiles": "CCCCC(=O)CC1=CC=CC=C1", "cid": 33191, "name": "Compound_33191", "mw": 176.26 }, { "smiles": "C1=CC(=CC=C1C=CC(=O)C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 33192, "name": "Compound_33192", "mw": 298.25 }, { "smiles": "C1=CC(=CC=C1C(=O)C=CCl)F", "cid": 33193, "name": "Compound_33193", "mw": 184.6 }, { "smiles": "C1=CC(=CC=C1C=NNC(=NN=CC2=CC=C(C=C2)Cl)N)Cl", "cid": 33196, "name": "Compound_33196", "mw": 334.21 }, { "smiles": "CCCCOC(=O)C=CC(=O)OCC1CO1", "cid": 33197, "name": "Compound_33197", "mw": 228.24 }, { "smiles": "CCOC(=O)C=CC(=O)OCC1CO1", "cid": 33198, "name": "Compound_33198", "mw": 200.19 }, { "smiles": "CC1=CC2=C(C=C1C)C3=CC=CC4=C3C2=CC=C4", "cid": 33199, "name": "Compound_33199", "mw": 230.31 }, { "smiles": "CCN(CC)CCOCCC1=CC=C(C=C1)N", "cid": 33200, "name": "Compound_33200", "mw": 236.36 }, { "smiles": "CCN(CC)CCOCCC1=CC(=CC=C1)N", "cid": 33201, "name": "Compound_33201", "mw": 236.36 }, { "smiles": "CCN(CC)CCOCCCC1=CC=C(C=C1)N", "cid": 33202, "name": "Compound_33202", "mw": 250.39 }, { "smiles": "CN(C)CCOCCC1=CC=C(C=C1)N", "cid": 33203, "name": "Compound_33203", "mw": 208.31 }, { "smiles": "CC(C)N(CCOCCC1=CC=C(C=C1)N)C(C)C", "cid": 33204, "name": "Compound_33204", "mw": 264.41 }, { "smiles": "CCN(CC)CCOC(C)CC1=CC=C(C=C1)N", "cid": 33205, "name": "Compound_33205", "mw": 250.39 }, { "smiles": "CCCC(C#C[Si](C)(C)C(Cl)Cl)O", "cid": 33206, "name": "Compound_33206", "mw": 239.22 }, { "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I", "cid": 33207, "name": "Compound_33207", "mw": 1309.98 }, { "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I", "cid": 33208, "name": "Compound_33208", "mw": 1324.0 }, { "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I", "cid": 33209, "name": "Compound_33209", "mw": 1338.03 }, { "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I", "cid": 33210, "name": "Compound_33210", "mw": 1281.92 }, { "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I", "cid": 33211, "name": "Compound_33211", "mw": 1341.97 }, { "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I", "cid": 33212, "name": "Compound_33212", "mw": 1386.03 }, { "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I", "cid": 33213, "name": "Compound_33213", "mw": 1430.08 }, { "smiles": "CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I", "cid": 33214, "name": "Compound_33214", "mw": 1366.08 }, { "smiles": "CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I", "cid": 33215, "name": "Compound_33215", "mw": 1352.06 }, { "smiles": "CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I", "cid": 33216, "name": "Compound_33216", "mw": 1338.03 }, { "smiles": "CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I", "cid": 33217, "name": "Compound_33217", "mw": 1324.0 }, { "smiles": "CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I", "cid": 33218, "name": "Compound_33218", "mw": 1309.98 }, { "smiles": "CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I", "cid": 33219, "name": "Compound_33219", "mw": 1384.06 }, { "smiles": "CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I", "cid": 33220, "name": "Compound_33220", "mw": 1352.06 }, { "smiles": "CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I", "cid": 33221, "name": "Compound_33221", "mw": 1366.08 }, { "smiles": "CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I", "cid": 33222, "name": "Compound_33222", "mw": 1380.11 }, { "smiles": "CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I", "cid": 33223, "name": "Compound_33223", "mw": 1394.14 }, { "smiles": "CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I", "cid": 33224, "name": "Compound_33224", "mw": 1338.03 }, { "smiles": "CN1CCC=C(C1)C2=CC3=CC=CC=C3N2CC4=CC=CC=C4", "cid": 33225, "name": "Compound_33225", "mw": 302.42 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)Cl", "cid": 33226, "name": "Compound_33226", "mw": 236.7 }, { "smiles": "CCC(C)C(CCN(C)C)C1=CC=CC2=CC=CC=C21", "cid": 33227, "name": "Compound_33227", "mw": 269.43 }, { "smiles": "C[NH+](C)CCCC1=CC=CC2=CC=CC=C21.[Cl-]", "cid": 33228, "name": "Compound_33228", "mw": 249.79 }, { "smiles": "CN(C)CCCC1=CC=CC2=CC=CC=C21", "cid": 33229, "name": "Compound_33229", "mw": 213.32 }, { "smiles": "CCN(CC)CCC(C1=CC=CC2=CC=CC=C21)C(C)C", "cid": 33230, "name": "Compound_33230", "mw": 283.46 }, { "smiles": "CCC(CCN(C)C)C1=CC=CC2=CC=CC=C21", "cid": 33231, "name": "Compound_33231", "mw": 241.38 }, { "smiles": "CN(C)CCC(CCN(C)C)C1=CC=CC2=CC=CC=C21", "cid": 33232, "name": "Compound_33232", "mw": 284.45 }, { "smiles": "CC(CCN(C)C)C1=CC=CC2=CC=CC=C21", "cid": 33233, "name": "Compound_33233", "mw": 227.35 }, { "smiles": "CC[NH+](C)CCCC1=CC=CC2=CC=CC=C21.[Cl-]", "cid": 33234, "name": "Compound_33234", "mw": 263.81 }, { "smiles": "CCN(C)CCCC1=CC=CC2=CC=CC=C21", "cid": 33235, "name": "Compound_33235", "mw": 227.35 }, { "smiles": "CC[NH+](CC)CCCC1=CC=CC2=CC=CC=C21.[Cl-]", "cid": 33236, "name": "Compound_33236", "mw": 277.84 }, { "smiles": "CCN(CC)CCCC1=CC=CC2=CC=CC=C21", "cid": 33237, "name": "Compound_33237", "mw": 241.38 }, { "smiles": "C(C(F)(Cl)Cl)F", "cid": 33239, "name": "Compound_33239", "mw": 134.94 }, { "smiles": "C(C(Cl)Cl)(F)F", "cid": 33240, "name": "Compound_33240", "mw": 134.94 }, { "smiles": "C(C(F)Cl)(F)Cl", "cid": 33241, "name": "Compound_33241", "mw": 134.94 }, { "smiles": "CCCCCCO.CCCCC(C)O.CCCC(CC)O", "cid": 33242, "name": "Compound_33242", "mw": 306.53 }, { "smiles": "C1CN1CCC(=O)OCCCCOC(=O)CCN2CC2", "cid": 33243, "name": "Compound_33243", "mw": 284.36 }, { "smiles": "C1=CC=C(C=C1)NNC(=O)C2=CC=C(C=C2)Br", "cid": 33244, "name": "Compound_33244", "mw": 291.15 }, { "smiles": "C1=CC=C(C=C1)NN=C(C2=CC=C(C=C2)F)Cl", "cid": 33245, "name": "Compound_33245", "mw": 248.69 }, { "smiles": "C1=CC=C(C=C1)C(=NNC2=C(C=C(C=C2Cl)Cl)Cl)Cl", "cid": 33246, "name": "Compound_33246", "mw": 334.03 }, { "smiles": "C1=CC=C(C=C1)NN=C(C2=CC=C(C=C2)Br)Cl", "cid": 33247, "name": "Compound_33247", "mw": 309.59 }, { "smiles": "C1=CC=C(C=C1)C(=NNC2=CC=C(C=C2)[N+](=O)[O-])Cl", "cid": 33248, "name": "Compound_33248", "mw": 275.69 }, { "smiles": "C1=CC=C(C=C1)C(=NNC2=C(C=C(C=C2)Br)Br)Cl", "cid": 33249, "name": "Compound_33249", "mw": 388.49 }, { "smiles": "CCN(CCC[NH+](C)C)C#N.[Cl-]", "cid": 33250, "name": "Compound_33250", "mw": 191.71 }, { "smiles": "CCN(CCCN(C)C)C#N", "cid": 33251, "name": "Compound_33251", "mw": 155.25 }, { "smiles": "CCCCCC1=CC(=C2C3CC(=CCC3C(OC2=C1)(C)C)CO)O", "cid": 33252, "name": "Compound_33252", "mw": 330.47 }, { "smiles": "CCN(CC)C1=CC(=C(C=C1)N=O)O.Cl", "cid": 33253, "name": "Compound_33253", "mw": 230.7 }, { "smiles": "CC1=CC(=NN=C1NCCN2CCOCC2)C3=CC=CC=C3.Cl.Cl", "cid": 33254, "name": "Compound_33254", "mw": 371.31 }, { "smiles": "CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O", "cid": 33255, "name": "Compound_33255", "mw": 454.52 }, { "smiles": "CCOP(=O)(C(=O)N)[O-].[NH4+]", "cid": 33256, "name": "Compound_33256", "mw": 170.1 }, { "smiles": "CCOP(=O)(C(=O)N)O", "cid": 33257, "name": "Compound_33257", "mw": 153.07 }, { "smiles": "CC1=CC(=C(C=C1S(=O)(=O)[O-])OC)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O.[Na+].[Na+]", "cid": 33258, "name": "Compound_33258", "mw": 496.43 }, { "smiles": "CC1=CC(=C(C=C1S(=O)(=O)O)OC)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O", "cid": 33259, "name": "Compound_33259", "mw": 452.47 }, { "smiles": "C1CCC(CC1)OCCOCCO", "cid": 33260, "name": "Compound_33260", "mw": 188.27 }, { "smiles": "CCCCCCCOCCOCCO", "cid": 33261, "name": "Compound_33261", "mw": 204.31 }, { "smiles": "CN(C)C=NC1=NN=C(O1)C=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 33262, "name": "Compound_33262", "mw": 277.24 }, { "smiles": "CCC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)C(C)(C)CC", "cid": 33263, "name": "Compound_33263", "mw": 351.49 }, { "smiles": "CSC(=S)SC(Cl)(Cl)Cl", "cid": 33264, "name": "Compound_33264", "mw": 241.62 }, { "smiles": "CC[C@@H]([C@@H]1[C@H](C[C@@](O1)(CC)[C@H]2CC[C@@]([C@@H](O2)C)(CC)O)C)C(=O)[C@@H](C)[C@H]([C@H](C)CCC3=C(C(=C(C=C3)C)O)C(=O)O)O", "cid": 33266, "name": "Compound_33266", "mw": 590.8 }, { "smiles": "C=O.C1=CC=C(C=C1)OC2=CC=CC=C2", "cid": 33268, "name": "Compound_33268", "mw": 200.24 }, { "smiles": "CC(=CC(=O)[O-])C1=C(C=C(C=C1)OC)OC.CC(=CC(=O)[O-])C1=C(C=C(C=C1)OC)OC.[Mg+2]", "cid": 33269, "name": "Compound_33269", "mw": 466.77 }, { "smiles": "CC(=CC(=O)O)C1=C(C=C(C=C1)OC)OC", "cid": 33270, "name": "Compound_33270", "mw": 222.24 }, { "smiles": "CC(=O)N1CN(CN(C1)C(=O)C)C(=O)C", "cid": 33271, "name": "Compound_33271", "mw": 213.24 }, { "smiles": "CC1=CC=C(C=C1)[Hg]I", "cid": 33272, "name": "Compound_33272", "mw": 418.63 }, { "smiles": "C1CN=C(N1)CCC2=CC=CC=C2", "cid": 33273, "name": "Compound_33273", "mw": 174.25 }, { "smiles": "C1=C(C(=O)OC1=CC=CCO)C=CCO", "cid": 33275, "name": "Compound_33275", "mw": 208.21 }, { "smiles": "C1=CC(=CC=C1C=NNC2=NN=CN2N)N(CCCl)CCCl", "cid": 33277, "name": "Compound_33277", "mw": 342.23 }, { "smiles": "CN(CC[N+](C)(C)CCC1=CC=CC=C1)C(=O)C(C2=CC=CC=C2)(C3=CC=CS3)O.[Br-]", "cid": 33278, "name": "Compound_33278", "mw": 503.51 }, { "smiles": "CN(CC[N+](C)(C)C)C(=O)C(C1=CC=CC=C1)(C2=CC=CS2)O.[Br-]", "cid": 33280, "name": "Compound_33280", "mw": 413.38 }, { "smiles": "CC[N+](C)(CC)CCN(C)C(=O)C(C1=CC=CC=C1)(C2=CC=CS2)O.[Br-]", "cid": 33282, "name": "Compound_33282", "mw": 441.44 }, { "smiles": "CC[N+](C)(CC)CCNC(=O)C(C1=CC=CC=C1)(C2=CC=CS2)O.[Br-]", "cid": 33284, "name": "Compound_33284", "mw": 427.41 }, { "smiles": "C[N+](C)(CC=C)CC=C.[Cl-]", "cid": 33286, "name": "Compound_33286", "mw": 161.68 }, { "smiles": "CCN(CC)CCOCCC1=C(C=CC(=C1)N)Cl", "cid": 33288, "name": "Compound_33288", "mw": 270.8 }, { "smiles": "CCCCCCCCCCOC(=O)C[N+](C)(C)CCN(C)C.[Cl-]", "cid": 33289, "name": "Compound_33289", "mw": 350.98 }, { "smiles": "CCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)CCN(C)C.[Cl-]", "cid": 33291, "name": "Compound_33291", "mw": 435.14 }, { "smiles": "CC1=CC2=C(C=C1NC)OC(=O)C=C2C", "cid": 33293, "name": "Compound_33293", "mw": 203.24 }, { "smiles": "CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1", "cid": 33294, "name": "Compound_33294", "mw": 288.35 }, { "smiles": "CN1CCCN(CC1)C(=S)SSC(=S)N2CCCN(CC2)C", "cid": 33295, "name": "Compound_33295", "mw": 378.66 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C=C(C#N)C#N", "cid": 33296, "name": "Compound_33296", "mw": 211.22 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OC", "cid": 33297, "name": "Compound_33297", "mw": 370.45 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC", "cid": 33298, "name": "Compound_33298", "mw": 412.53 }, { "smiles": "C1CC(=O)N(C1)CC2=C(C(=C(C(=C2I)NC(=O)CCCCCCC(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)CN4CCCC4=O)I)I)C(=O)O)I", "cid": 33299, "name": "Compound_33299", "mw": 1362.05 }, { "smiles": "C1CC(=O)N(C1)CC2=C(C(=C(C(=C2I)NC(=O)CCCCCCCC(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)CN4CCCC4=O)I)I)C(=O)O)I", "cid": 33300, "name": "Compound_33300", "mw": 1376.08 }, { "smiles": "C1CC(=O)N(C1)CC2=C(C(=C(C(=C2I)NC(=O)CCCCCCCCC(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)CN4CCCC4=O)I)I)C(=O)O)I", "cid": 33301, "name": "Compound_33301", "mw": 1390.11 }, { "smiles": "C1CC(=O)N(C1)CC2=C(C(=C(C(=C2I)NC(=O)CCCCCC(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)CN4CCCC4=O)I)I)C(=O)O)I", "cid": 33303, "name": "Compound_33303", "mw": 1348.03 }, { "smiles": "C1CC(=O)N(C1)CC2=C(C(=C(C(=C2I)NC(=O)CCOCCOCCC(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)CN4CCCC4=O)I)I)C(=O)O)I", "cid": 33304, "name": "Compound_33304", "mw": 1394.05 }, { "smiles": "C1CC(=O)N(C1)CC2=C(C(=C(C(=C2I)NC(=O)CCOCCCOCCC(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)CN4CCCC4=O)I)I)C(=O)O)I", "cid": 33305, "name": "Compound_33305", "mw": 1408.08 }, { "smiles": "CC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C", "cid": 33306, "name": "Compound_33306", "mw": 286.28 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC.[I-]", "cid": 33307, "name": "Compound_33307", "mw": 554.47 }, { "smiles": "CC(C)OC(=O)NC1=CC2=C(C=C1)N=C(N2)C3=CSC=N3", "cid": 33309, "name": "Compound_33309", "mw": 302.36 }, { "smiles": "C[NH+](C)CCCC1(C2=CC=CC=C2CS1)C3=CC=CC=C3.[Cl-]", "cid": 33310, "name": "Compound_33310", "mw": 333.93 }, { "smiles": "CN(C)CCCC1(C2=CC=CC=C2CS1)C3=CC=CC=C3", "cid": 33311, "name": "Compound_33311", "mw": 297.47 }, { "smiles": "C[NH2+]CCCC1(C2=CC=CC=C2CS1)C3=CC=CC=C3.[Cl-]", "cid": 33312, "name": "Compound_33312", "mw": 319.9 }, { "smiles": "CNCCCC1(C2=CC=CC=C2CS1)C3=CC=CC=C3", "cid": 33313, "name": "Compound_33313", "mw": 283.44 }, { "smiles": "CC1C2=CC=CC=C2C(S1)(CCC[NH+](C)C)C3=CC=CC=C3.[Cl-]", "cid": 33314, "name": "Compound_33314", "mw": 347.95 }, { "smiles": "CC1C2=CC=CC=C2C(S1)(CCCN(C)C)C3=CC=CC=C3", "cid": 33315, "name": "Compound_33315", "mw": 311.49 }, { "smiles": "CC1(C2=CC=CC=C2C(S1)(CCC[NH+](C)C)C3=CC=CC=C3)C.[Cl-]", "cid": 33316, "name": "Compound_33316", "mw": 361.98 }, { "smiles": "CC1(C2=CC=CC=C2C(S1)(CCCN(C)C)C3=CC=CC=C3)C", "cid": 33317, "name": "Compound_33317", "mw": 325.52 }, { "smiles": "CC1C2=CC=CC=C2C(S1)(CCC[NH2+]C)C3=CC=CC=C3.[Cl-]", "cid": 33318, "name": "Compound_33318", "mw": 333.93 }, { "smiles": "CC1C2=CC=CC=C2C(S1)(CCCNC)C3=CC=CC=C3", "cid": 33319, "name": "Compound_33319", "mw": 297.47 }, { "smiles": "CC1(C2=CC=CC=C2C(S1)(CCC[NH+](C)C)C(=O)N)C.[Cl-]", "cid": 33320, "name": "Compound_33320", "mw": 328.91 }, { "smiles": "CC1(C2=CC=CC=C2C(S1)(CCCN(C)C)C(=O)N)C", "cid": 33321, "name": "Compound_33321", "mw": 292.45 }, { "smiles": "CCOC(=O)C1(C2=CC=CC=C2C(S1)(C)C)CCC[NH+](C)C.[Cl-]", "cid": 33322, "name": "Compound_33322", "mw": 357.95 }, { "smiles": "CCOC(=O)C1(C2=CC=CC=C2C(S1)(C)C)CCCN(C)C", "cid": 33323, "name": "Compound_33323", "mw": 321.49 }, { "smiles": "CC1(C2=CC=CC=C2C(S1)(CCC[NH+](C)C)C(=O)OC)C.[Cl-]", "cid": 33324, "name": "Compound_33324", "mw": 343.92 }, { "smiles": "CC1(C2=CC=CC=C2C(S1)(CCCN(C)C)C(=O)OC)C", "cid": 33325, "name": "Compound_33325", "mw": 307.46 }, { "smiles": "CC1(C2=CC=CC=C2C(S1)(CCC[NH+](C)C)C(=O)NC3=CC=CC=C3)C.[Cl-]", "cid": 33326, "name": "Compound_33326", "mw": 405.01 }, { "smiles": "CC1(C2=CC=CC=C2C(S1)(CCCN(C)C)C(=O)NC3=CC=CC=C3)C", "cid": 33327, "name": "Compound_33327", "mw": 368.55 }, { "smiles": "CC(=O)C1(C2=CC=CC=C2C(S1)(C)C)CCC[NH+](C)C.[Cl-]", "cid": 33328, "name": "Compound_33328", "mw": 327.92 }, { "smiles": "CC(=O)C1(C2=CC=CC=C2C(S1)(C)C)CCCN(C)C", "cid": 33329, "name": "Compound_33329", "mw": 291.46 }, { "smiles": "CC[NH+](CC)CCCC1(C2=CC=CC=C2C(S1)(C)C)C3=CC=CC=C3.[Cl-]", "cid": 33330, "name": "Compound_33330", "mw": 390.04 }, { "smiles": "CCN(CC)CCCC1(C2=CC=CC=C2C(S1)(C)C)C3=CC=CC=C3", "cid": 33331, "name": "Compound_33331", "mw": 353.58 }, { "smiles": "CCCCCCCCCCCCNC1=NC(=NC(=N1)Cl)Cl", "cid": 33332, "name": "Compound_33332", "mw": 333.31 }, { "smiles": "CCCC(C)(C)C(=O)C", "cid": 33333, "name": "Compound_33333", "mw": 128.21 }, { "smiles": "COC1=CC2=C(C=C1)N=C(S2)NC(=O)NC3=CC=CC=C3", "cid": 33334, "name": "Compound_33334", "mw": 299.36 }, { "smiles": "C1C(O1)COC2=CC=CO2", "cid": 33335, "name": "Compound_33335", "mw": 140.14 }, { "smiles": "CC=CC1=C(C(=C(C2=CC=CC=C21)C)C)C", "cid": 33336, "name": "Compound_33336", "mw": 210.32 }, { "smiles": "CC(C)C(C(C)O)(C(=O)OCC1=CC[NH+]2C1[C@H](CC2)O)O.[Cl-]", "cid": 33337, "name": "Compound_33337", "mw": 335.83 }, { "smiles": "CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1[C@H](CC2)O)O", "cid": 33338, "name": "Compound_33338", "mw": 299.37 }, { "smiles": "CC1=C(SC=C1)C=CC2=NCCCN2C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 33339, "name": "Compound_33339", "mw": 370.43 }, { "smiles": "CC(CO)C1=CC2=C(C=C1)C=C(C=C2)OC", "cid": 33341, "name": "Compound_33341", "mw": 216.28 }, { "smiles": "CC1=CC(=C(C=C1OC(=O)C)C(C)C)OCC[NH+](C)C.C(C(=O)O)C(CO)(C(=O)O)C(=O)[O-]", "cid": 33342, "name": "Compound_33342", "mw": 471.5 }, { "smiles": "CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Co+2]", "cid": 33343, "name": "Compound_33343", "mw": 1116.59 }, { "smiles": "CN1C(=O)C=C(S1)Cl", "cid": 33344, "name": "Compound_33344", "mw": 149.6 }, { "smiles": "COC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N", "cid": 33346, "name": "Compound_33346", "mw": 313.31 }, { "smiles": "CC1=CC=C(C=C1)CN[NH3+].[Cl-]", "cid": 33347, "name": "Compound_33347", "mw": 172.66 }, { "smiles": "CC1=CC=C(C=C1)CNN", "cid": 33348, "name": "Compound_33348", "mw": 136.2 }, { "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2CO", "cid": 33349, "name": "Compound_33349", "mw": 285.39 }, { "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC([C@H]7C8=CC(=O)OC8)OC(=O)CC(C)C)O)C)C)C)C)O)O", "cid": 33350, "name": "Compound_33350", "mw": 865.07 }, { "smiles": "CCCNCC(=O)NC(C)(C)C1=CC=C(C=C1)C", "cid": 33351, "name": "Compound_33351", "mw": 248.37 }, { "smiles": "CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CCN7C)O4)OC)OC", "cid": 33352, "name": "Compound_33352", "mw": 576.69 }, { "smiles": "COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C(F)(F)F", "cid": 33353, "name": "Compound_33353", "mw": 453.41 }, { "smiles": "COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)CF", "cid": 33354, "name": "Compound_33354", "mw": 417.43 }, { "smiles": "C[N+](C)(C)CCN(C1=CC=CC=C1)C(=O)C(C2=CC=CC=C2)(C3=CC=CS3)O.[Br-]", "cid": 33355, "name": "Compound_33355", "mw": 475.45 }, { "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I", "cid": 33357, "name": "Compound_33357", "mw": 1356.0 }, { "smiles": "CCOC(=O)COC1=C(C=C(C=C1Br)Br)Br", "cid": 33358, "name": "Compound_33358", "mw": 416.89 }, { "smiles": "CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)[N+](C)(C)C.[I-]", "cid": 33359, "name": "Compound_33359", "mw": 426.37 }, { "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "cid": 33360, "name": "Compound_33360", "mw": 286.35 }, { "smiles": "CCCOC1=CC=C(C=C1)C=CC(=O)NO", "cid": 33361, "name": "Compound_33361", "mw": 221.26 }, { "smiles": "CCCCOC1=CC=C(C=C1)C=CC(=O)NO", "cid": 33362, "name": "Compound_33362", "mw": 235.28 }, { "smiles": "CCCCC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OC", "cid": 33363, "name": "Compound_33363", "mw": 267.37 }, { "smiles": "CCCCCOC1=CC=C(C=C1)C=CC(=O)NO", "cid": 33364, "name": "Compound_33364", "mw": 249.31 }, { "smiles": "CCCOC1=C(C=C(C=C1)C=CC(=O)NO)Cl", "cid": 33365, "name": "Compound_33365", "mw": 255.7 }, { "smiles": "CC(C)CCOC1=C(C=C(C=C1)C=CC(=O)NO)Cl", "cid": 33366, "name": "Compound_33366", "mw": 283.75 }, { "smiles": "CCOC1=C(C=C(C=C1)C=CC(=O)NO)OC", "cid": 33367, "name": "Compound_33367", "mw": 237.25 }, { "smiles": "COC1=C(C=CC(=C1)C=CC(=O)NO)OCC=C", "cid": 33368, "name": "Compound_33368", "mw": 249.27 }, { "smiles": "CCCOC1=C(C=C(C=C1)C=CC(=O)NO)OCC", "cid": 33369, "name": "Compound_33369", "mw": 265.31 }, { "smiles": "CC1=C(C=CC(=C1)C=CC(=O)NO)OC", "cid": 33370, "name": "Compound_33370", "mw": 207.23 }, { "smiles": "CCOC1=C(C=C(C=C1)C=CC(=O)NO)C", "cid": 33371, "name": "Compound_33371", "mw": 221.26 }, { "smiles": "CCCOC1=C(C=C(C=C1)C=CC(=O)NO)C", "cid": 33372, "name": "Compound_33372", "mw": 235.28 }, { "smiles": "CCCCOC1=C(C=C(C=C1)C=CC(=O)NO)C", "cid": 33373, "name": "Compound_33373", "mw": 249.31 }, { "smiles": "CCCCOC1=C(C=C(C=C1)C=CC(=O)NO)F", "cid": 33374, "name": "Compound_33374", "mw": 253.27 }, { "smiles": "CCCCCOC1=CC=C(C=C1)C=C(C)C(=O)NO", "cid": 33375, "name": "Compound_33375", "mw": 263.34 }, { "smiles": "CCCCOC1=C(C=CC(=C1)C=CC(=O)NO)OC", "cid": 33376, "name": "Compound_33376", "mw": 265.31 }, { "smiles": "CCCCCCCCCCNO", "cid": 33377, "name": "Compound_33377", "mw": 173.3 }, { "smiles": "CC1=CC=CC=C1N=NC2=CC(=C(C3=CC=CC=C32)O)C(=O)O", "cid": 33378, "name": "Compound_33378", "mw": 306.32 }, { "smiles": "CCCNC1=NC(=NC(=N1)C)NCCC", "cid": 33379, "name": "Compound_33379", "mw": 209.3 }, { "smiles": "CCCCNC1=NC(=NC(=N1)C)NCCCC", "cid": 33380, "name": "Compound_33380", "mw": 237.35 }, { "smiles": "CCC(C)NC1=NC(=NC(=N1)C)NC(C)CC", "cid": 33381, "name": "Compound_33381", "mw": 237.35 }, { "smiles": "CCCCCCNC1=NC(=NC(=N1)C)NCCCCCC", "cid": 33382, "name": "Compound_33382", "mw": 293.46 }, { "smiles": "CCCCCCCCCCCCNC1=NC(=NC(=N1)C)NCCCCCCCCCCCC", "cid": 33383, "name": "Compound_33383", "mw": 461.78 }, { "smiles": "CC1=NC(=NC(=N1)NCC=C)NCC=C", "cid": 33384, "name": "Compound_33384", "mw": 205.26 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)C)N(CC)CC", "cid": 33385, "name": "Compound_33385", "mw": 237.35 }, { "smiles": "CC1=NC(=NC(=N1)N2CCCCC2)N3CCCCC3", "cid": 33386, "name": "Compound_33386", "mw": 261.37 }, { "smiles": "CC1=NC(=NC(=N1)N2CCOCC2)N3CCOCC3", "cid": 33387, "name": "Compound_33387", "mw": 265.32 }, { "smiles": "CC1=NC(=NC(=N1)N(C)CCO)N(C)CCO", "cid": 33388, "name": "Compound_33388", "mw": 241.29 }, { "smiles": "CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NC", "cid": 33389, "name": "Compound_33389", "mw": 256.52 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NCC", "cid": 33390, "name": "Compound_33390", "mw": 284.58 }, { "smiles": "CCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NCCC", "cid": 33391, "name": "Compound_33391", "mw": 312.63 }, { "smiles": "CCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NCCCC", "cid": 33392, "name": "Compound_33392", "mw": 340.69 }, { "smiles": "CCCCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NCCCCCC", "cid": 33393, "name": "Compound_33393", "mw": 396.79 }, { "smiles": "CCCCCCCCCCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NCCCCCCCCCCCC", "cid": 33394, "name": "Compound_33394", "mw": 565.12 }, { "smiles": "C=CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NCC=C", "cid": 33395, "name": "Compound_33395", "mw": 308.6 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)N(CC)CC", "cid": 33396, "name": "Compound_33396", "mw": 340.69 }, { "smiles": "C1CCN(CC1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)N3CCCCC3", "cid": 33397, "name": "Compound_33397", "mw": 364.71 }, { "smiles": "C(CO)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NCCO", "cid": 33398, "name": "Compound_33398", "mw": 316.58 }, { "smiles": "C(CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NCCCO)CO", "cid": 33399, "name": "Compound_33399", "mw": 344.63 }, { "smiles": "CC(CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NCC(C)O)O", "cid": 33400, "name": "Compound_33400", "mw": 344.63 }, { "smiles": "CN(CCO)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)N(C)CCO", "cid": 33401, "name": "Compound_33401", "mw": 344.63 }, { "smiles": "C(CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NCCC#N)C#N", "cid": 33402, "name": "Compound_33402", "mw": 334.6 }, { "smiles": "CCC1=NC(=NC(=N1)NC)NC", "cid": 33403, "name": "Compound_33403", "mw": 167.22 }, { "smiles": "CCC1=NC(=NC(=N1)NCC)NCC", "cid": 33404, "name": "Compound_33404", "mw": 195.27 }, { "smiles": "CCC1=NC(=NC(=N1)NC(C)C)NC(C)C", "cid": 33405, "name": "Compound_33405", "mw": 223.32 }, { "smiles": "CCC1=NC(=NC(=N1)NCC(C)C)NCC(C)C", "cid": 33406, "name": "Compound_33406", "mw": 251.38 }, { "smiles": "CCC1=NC(=NC(=N1)N(CC)CC)N(CC)CC", "cid": 33407, "name": "Compound_33407", "mw": 251.38 }, { "smiles": "CCCC1=NC(=NC(=N1)NC)NC", "cid": 33408, "name": "Compound_33408", "mw": 181.24 }, { "smiles": "CCCC1=NC(=NC(=N1)NCC)NCC", "cid": 33409, "name": "Compound_33409", "mw": 209.3 }, { "smiles": "CCCC1=NC(=NC(=N1)NCCC)NCCC", "cid": 33410, "name": "Compound_33410", "mw": 237.35 }, { "smiles": "CCCC1=NC(=NC(=N1)NC(C)C)NC(C)C", "cid": 33411, "name": "Compound_33411", "mw": 237.35 }, { "smiles": "CCCCNC1=NC(=NC(=N1)CCC)NCCCC", "cid": 33412, "name": "Compound_33412", "mw": 265.4 }, { "smiles": "CCCC1=NC(=NC(=N1)NCC(C)C)NCC(C)C", "cid": 33413, "name": "Compound_33413", "mw": 265.41 }, { "smiles": "CC(C)C1=NC(=NC(=N1)NC)NC", "cid": 33414, "name": "Compound_33414", "mw": 181.24 }, { "smiles": "CCNC1=NC(=NC(=N1)C(C)C)NCC", "cid": 33415, "name": "Compound_33415", "mw": 209.3 }, { "smiles": "CC(C)C1=NC(=NC(=N1)NC(C)C)NC(C)C", "cid": 33416, "name": "Compound_33416", "mw": 237.35 }, { "smiles": "CC(C)CNC1=NC(=NC(=N1)C(C)C)NCC(C)C", "cid": 33417, "name": "Compound_33417", "mw": 265.41 }, { "smiles": "CCCCC1=NC(=NC(=N1)NCC)NCC", "cid": 33418, "name": "Compound_33418", "mw": 223.32 }, { "smiles": "CCCCC1=NC(=NC(=N1)NC(C)C)NC(C)C", "cid": 33419, "name": "Compound_33419", "mw": 251.38 }, { "smiles": "CC(C)CC1=NC(=NC(=N1)NC)NC", "cid": 33420, "name": "Compound_33420", "mw": 195.27 }, { "smiles": "CCNC1=NC(=NC(=N1)CC(C)C)NCC", "cid": 33421, "name": "Compound_33421", "mw": 223.32 }, { "smiles": "CCCNC1=NC(=NC(=N1)CC(C)C)NCCC", "cid": 33422, "name": "Compound_33422", "mw": 251.38 }, { "smiles": "CCCCNC1=NC(=NC(=N1)CC(C)C)NCCCC", "cid": 33423, "name": "Compound_33423", "mw": 279.43 }, { "smiles": "CC(C)CC1=NC(=NC(=N1)NCC(C)C)NCC(C)C", "cid": 33424, "name": "Compound_33424", "mw": 279.43 }, { "smiles": "CCC(C)C1=NC(=NC(=N1)NCC)NCC", "cid": 33425, "name": "Compound_33425", "mw": 223.32 }, { "smiles": "CCCNC1=NC(=NC(=N1)C(C)CC)NCCC", "cid": 33426, "name": "Compound_33426", "mw": 251.38 }, { "smiles": "CCCCCC1=NC(=NC(=N1)NC)NC", "cid": 33427, "name": "Compound_33427", "mw": 209.3 }, { "smiles": "CCCCCC1=NC(=NC(=N1)NCC)NCC", "cid": 33428, "name": "Compound_33428", "mw": 237.35 }, { "smiles": "CCCCCC1=NC(=NC(=N1)NCCC)NCCC", "cid": 33429, "name": "Compound_33429", "mw": 265.4 }, { "smiles": "CCCCCC1=NC(=NC(=N1)NCCCC)NCCCC", "cid": 33430, "name": "Compound_33430", "mw": 293.46 }, { "smiles": "CCCCCC1=NC(=NC(=N1)NCC(C)C)NCC(C)C", "cid": 33431, "name": "Compound_33431", "mw": 293.46 }, { "smiles": "CCCCCCCCCC1=NC(=NC(=N1)NCC)NCC", "cid": 33432, "name": "Compound_33432", "mw": 293.46 }, { "smiles": "CCCCCCCCCCCCCCCCCC1=NC(=NC(=N1)NCC)NCC", "cid": 33433, "name": "Compound_33433", "mw": 405.68 }, { "smiles": "CNC1=NC(=NC(=N1)C(Br)(Br)Br)NC", "cid": 33434, "name": "Compound_33434", "mw": 389.88 }, { "smiles": "CCNC1=NC(=NC(=N1)CCCl)NCC", "cid": 33435, "name": "Compound_33435", "mw": 229.71 }, { "smiles": "CC(C)NCl", "cid": 33436, "name": "Compound_33436", "mw": 93.56 }, { "smiles": "C1=CC=C(C(=C1)Br)Br.C1=CC(=CC(=C1)Br)Br.C1=CC(=CC=C1Br)Br", "cid": 33438, "name": "Compound_33438", "mw": 707.72 }, { "smiles": "CCC1CO1.CC1C(O1)C", "cid": 33439, "name": "Compound_33439", "mw": 144.21 }, { "smiles": "C(C(=O)[O-])O.C(C(=O)[O-])O.[Ca+2]", "cid": 33440, "name": "Compound_33440", "mw": 190.16 }, { "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(C)[N+](=O)[O-]", "cid": 33441, "name": "Compound_33441", "mw": 329.4 }, { "smiles": "CCC(C(C1=CC=C(C=C1)OCC)C2=CC=C(C=C2)OCC)[N+](=O)[O-]", "cid": 33442, "name": "Compound_33442", "mw": 343.42 }, { "smiles": "CCC(C)NC1=NC(=NC(=N1)NCC)OC", "cid": 33443, "name": "Compound_33443", "mw": 225.3 }, { "smiles": "CC1=NC(=NC(=N1)NC(C)C)NC(C)C", "cid": 33444, "name": "Compound_33444", "mw": 209.3 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NC(C)C", "cid": 33445, "name": "Compound_33445", "mw": 312.63 }, { "smiles": "CCCCCCCCCCCCCCC=CC", "cid": 33448, "name": "Compound_33448", "mw": 238.46 }, { "smiles": "CCCCCCCCCCCCCC=CCC", "cid": 33449, "name": "Compound_33449", "mw": 238.46 }, { "smiles": "CC(C)CCC(=C)C", "cid": 33451, "name": "Compound_33451", "mw": 112.22 }, { "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(=O)C=CC3=CC(=C(C=C3)Cl)Cl)OC)OC", "cid": 33453, "name": "Compound_33453", "mw": 464.35 }, { "smiles": "C[NH+](C)CCOC1=C(C2=C(C=CO2)C(=C1C(=O)C=CC3=CC=C(C=C3)OC)OC)OC.C(=CC(=O)[O-])C(=O)O", "cid": 33454, "name": "Compound_33454", "mw": 541.55 }, { "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(=O)C=CC3=CC=C(C=C3)OC)OC)OC", "cid": 33455, "name": "Compound_33455", "mw": 425.48 }, { "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(=O)C=CC3=CC=C(C=C3)F)OC)OC", "cid": 33457, "name": "Compound_33457", "mw": 413.45 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCC3)C(=O)C=CC4=CC=CC=C4", "cid": 33459, "name": "Compound_33459", "mw": 421.49 }, { "smiles": "C1=CC2=C(C=C1O)SC(=N2)N", "cid": 33462, "name": "Compound_33462", "mw": 166.2 }, { "smiles": "COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)CCl", "cid": 33463, "name": "Compound_33463", "mw": 433.89 }, { "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I", "cid": 33464, "name": "Compound_33464", "mw": 1295.95 }, { "smiles": "COC(=O)C1CCC[NH+]=C(N1)N.[Cl-]", "cid": 33465, "name": "Compound_33465", "mw": 207.66 }, { "smiles": "COC(=O)C1CCCN=C(N1)N", "cid": 33466, "name": "Compound_33466", "mw": 171.2 }, { "smiles": "CN(C)CCOCCC1=CC=CC=C1", "cid": 33467, "name": "Compound_33467", "mw": 193.29 }, { "smiles": "CSC1=NC=NC=N1", "cid": 33470, "name": "Compound_33470", "mw": 127.17 }, { "smiles": "C1CNCC2=CC3=CC=CC=C3N2C1", "cid": 33471, "name": "Compound_33471", "mw": 186.26 }, { "smiles": "C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CC(=O)OC3)C)C(=C)C(=O)O2", "cid": 33472, "name": "Compound_33472", "mw": 264.32 }, { "smiles": "C1=CC(=CC=C1N)OC2=C(C=C(C=C2Cl)Cl)Cl", "cid": 33473, "name": "Compound_33473", "mw": 288.56 }, { "smiles": "CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3", "cid": 33474, "name": "Compound_33474", "mw": 268.32 }, { "smiles": "CCCCOCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", "cid": 33476, "name": "Compound_33476", "mw": 370.88 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C.Cl", "cid": 33477, "name": "Compound_33477", "mw": 500.02 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C", "cid": 33478, "name": "Compound_33478", "mw": 463.56 }, { "smiles": "CCCCCC1=CC=C(C=C1)C(=O)O", "cid": 33479, "name": "Compound_33479", "mw": 192.26 }, { "smiles": "CC1=NC(=NC(=N1)NCC(C)O)NCC(C)O", "cid": 33480, "name": "Compound_33480", "mw": 241.3 }, { "smiles": "CC(C)CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NCC(C)C", "cid": 33481, "name": "Compound_33481", "mw": 340.69 }, { "smiles": "CCCCCCCCCCCCCCCCCC1=NC(=NC(=N1)NC(C)C)NC(C)C", "cid": 33482, "name": "Compound_33482", "mw": 433.73 }, { "smiles": "CCOC1=CC=C(C=C1)C=CC(=O)NO", "cid": 33483, "name": "Compound_33483", "mw": 207.23 }, { "smiles": "CCCCCOC1=C(C=C(C=C1)C=CC(=O)NO)OC", "cid": 33484, "name": "Compound_33484", "mw": 279.34 }, { "smiles": "CCCCCOC1=C(C=C(C=C1)C=CC(=O)NO)OCC", "cid": 33485, "name": "Compound_33485", "mw": 293.36 }, { "smiles": "CCCCOC1=C(C=C(C=C1)C=C(C)C(=O)NO)OC", "cid": 33486, "name": "Compound_33486", "mw": 279.34 }, { "smiles": "CCCCOC1=C(C=C(C=C1)C=C(C)C(=O)NO)OCC", "cid": 33487, "name": "Compound_33487", "mw": 293.36 }, { "smiles": "C1=CC(=CC=C1NC2=CC=C(C=C2)[N+](=O)[O-])N=C=S", "cid": 33488, "name": "Compound_33488", "mw": 271.3 }, { "smiles": "CCCCNC(=O)OCCN(CCC1=C(C(=CC=C1)OC)OC)CCOC(=O)NCCCC", "cid": 33490, "name": "Compound_33490", "mw": 467.61 }, { "smiles": "C[NH+](C)C1CSS(=O)C1.C(=O)(C(=O)[O-])O", "cid": 33491, "name": "Compound_33491", "mw": 255.32 }, { "smiles": "CN(C)C1CSS(=O)C1", "cid": 33492, "name": "Compound_33492", "mw": 165.28 }, { "smiles": "CC(=NNC(=O)C1=CC=CC=C1)C(=O)O", "cid": 33493, "name": "Compound_33493", "mw": 206.2 }, { "smiles": "C1=CC=C(C=C1)CC2(C(=O)NC(=O)NC2=O)CC3=CC=CC=C3", "cid": 33496, "name": "Compound_33496", "mw": 308.34 }, { "smiles": "CC1=CC(=C(C(=C1)[N+](=O)[O-])N(CCCl)CCCl)[N+](=O)[O-]", "cid": 33497, "name": "Compound_33497", "mw": 322.15 }, { "smiles": "CC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O", "cid": 33498, "name": "Compound_33498", "mw": 214.25 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)OC2=NC(=NC(=N2)Cl)OC3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)Cl", "cid": 33499, "name": "Compound_33499", "mw": 644.17 }, { "smiles": "CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", "cid": 33500, "name": "Compound_33500", "mw": 347.29 }, { "smiles": "C1CN2C=CC(=C2C1O)CO", "cid": 33501, "name": "Compound_33501", "mw": 153.18 }, { "smiles": "CCCCCCCCCC(C)(C)C(=O)O", "cid": 33503, "name": "Compound_33503", "mw": 214.35 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C=CC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4", "cid": 33504, "name": "Compound_33504", "mw": 410.47 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C=C(C)C(=O)C3=CC=C(C=C3)O", "cid": 33506, "name": "Compound_33506", "mw": 348.4 }, { "smiles": "CC1CSC(S1)(C)C=NOC(=O)NC", "cid": 33507, "name": "Compound_33507", "mw": 234.35 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3C[C@@H]4[C@H]([C@]3([C@@H]2COC(=O)C)OC)N4)N", "cid": 33508, "name": "Compound_33508", "mw": 333.34 }, { "smiles": "CC(=O)OCC(CO)O", "cid": 33510, "name": "Compound_33510", "mw": 134.13 }, { "smiles": "CC1=CC(=C(C=C1)S(=O)(=O)[O-])C.[NH4+]", "cid": 33512, "name": "Compound_33512", "mw": 203.26 }, { "smiles": "C1=COC(=C1)C(=O)O.C1=COC=C1C(=O)O", "cid": 33513, "name": "Compound_33513", "mw": 224.17 }, { "smiles": "CCCCC=CCC1=CC=CC=C1", "cid": 33514, "name": "Compound_33514", "mw": 174.29 }, { "smiles": "C1=CN=C(C=C1Cl)Cl", "cid": 33515, "name": "Compound_33515", "mw": 147.99 }, { "smiles": "C#CCN(CC#C)N=O", "cid": 33516, "name": "Compound_33516", "mw": 122.13 }, { "smiles": "CC1=C(N2C=CC=CC2=C1C(=O)C3=CC=C(C=C3)Cl)CC(=O)O", "cid": 33517, "name": "Compound_33517", "mw": 327.77 }, { "smiles": "CC1=C(C=C(C=C1)N=C=O)N=C=O.CC1=C(C=CC=C1N=C=O)N=C=O", "cid": 33518, "name": "Compound_33518", "mw": 348.32 }, { "smiles": "CC([N+](=O)[O-])(Cl)Br", "cid": 33519, "name": "Compound_33519", "mw": 188.41 }, { "smiles": "C1=CC=NC(=C1)N[N+](=O)[O-]", "cid": 33520, "name": "Compound_33520", "mw": 139.11 }, { "smiles": "CN(C)C=NC1=CN=CC=C1", "cid": 33521, "name": "Compound_33521", "mw": 149.2 }, { "smiles": "C1CCC[NH+](CC1)CCCl.[Cl-]", "cid": 33522, "name": "Compound_33522", "mw": 198.14 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2COS(=O)(=O)O", "cid": 33524, "name": "Compound_33524", "mw": 238.26 }, { "smiles": "CCN(CC)CCN1C(=O)C2=CC=CC=C2OC1=O", "cid": 33525, "name": "Compound_33525", "mw": 262.31 }, { "smiles": "C(CC(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 33526, "name": "Compound_33526", "mw": 264.79 }, { "smiles": "C(C(Cl)(Cl)Cl)(F)(F)F.C(C(F)(Cl)Cl)(F)(F)Cl", "cid": 33527, "name": "Compound_33527", "mw": 374.75 }, { "smiles": "CCCCCCCCN1C(=O)C=CS1", "cid": 33528, "name": "Compound_33528", "mw": 213.35 }, { "smiles": "CC1(CCCC(=CC=O)C1)C", "cid": 33529, "name": "Compound_33529", "mw": 152.24 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)N(C)CCOS(=O)(=O)O", "cid": 33531, "name": "Compound_33531", "mw": 421.64 }, { "smiles": "CCC=CCC=CCC=CCCCCCCCC=O", "cid": 33532, "name": "Compound_33532", "mw": 262.44 }, { "smiles": "CCCCCCOP(=S)(OCCCCCC)[S-].[Na+]", "cid": 33533, "name": "Compound_33533", "mw": 320.44 }, { "smiles": "C[C@H]1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O", "cid": 33534, "name": "Compound_33534", "mw": 322.4 }, { "smiles": "C1CSCCN1N=O", "cid": 33535, "name": "Compound_33535", "mw": 132.19 }, { "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C=C2)OC(=O)C", "cid": 33536, "name": "Compound_33536", "mw": 293.32 }, { "smiles": "C[C@@H]1C(=O)O[C@@]([C@]1(C)O)(C)C(=O)O", "cid": 33537, "name": "Compound_33537", "mw": 188.18 }, { "smiles": "CCCCCCCC#CCCCCCCCCC(=O)OC", "cid": 33538, "name": "Compound_33538", "mw": 294.48 }, { "smiles": "C[C@]12CCC3[C@@]45CC[C@@H](C[C@]4(CCC3(C1CC[C@@H]2C6=CC(=O)OC6)OC5O)O)O", "cid": 33539, "name": "Compound_33539", "mw": 404.5 }, { "smiles": "CC1=C(C=CC(=C1)Cl)OCC(=O)OCCCCCC(C)C", "cid": 33540, "name": "Compound_33540", "mw": 312.84 }, { "smiles": "COC1=CC=CC=C1C(=O)N(CC(C[Hg+])O)C(=O)O.[OH-]", "cid": 33541, "name": "Compound_33541", "mw": 469.84 }, { "smiles": "C(COC(=O)C=CC(=O)O)O", "cid": 33543, "name": "Compound_33543", "mw": 160.12 }, { "smiles": "CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O.O", "cid": 33544, "name": "Compound_33544", "mw": 565.73 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCCOS(=O)(=O)O", "cid": 33547, "name": "Compound_33547", "mw": 421.64 }, { "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CCC5=CC(CC[C@]35CO)O", "cid": 33548, "name": "Compound_33548", "mw": 400.52 }, { "smiles": "COC1=CC=CC2=C1C(=CN2)CC[NH3+].[Cl-]", "cid": 33549, "name": "Compound_33549", "mw": 226.71 }, { "smiles": "C1CCN(CC1)C2=C(C=C(C=C2)CC(=O)O)Cl", "cid": 33550, "name": "Compound_33550", "mw": 253.73 }, { "smiles": "CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C", "cid": 33551, "name": "Compound_33551", "mw": 218.3 }, { "smiles": "CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C", "cid": 33552, "name": "Compound_33552", "mw": 309.45 }, { "smiles": "CC(C(OP(=O)(OCCC(Cl)Cl)OCC(CCl)Cl)Cl)Cl", "cid": 33553, "name": "Compound_33553", "mw": 430.91 }, { "smiles": "CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)O", "cid": 33555, "name": "Compound_33555", "mw": 355.43 }, { "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CCC5=C[C@@H](CC[C@]35CO)O", "cid": 33556, "name": "Compound_33556", "mw": 400.52 }, { "smiles": "CNC1=CC=C(C=C1)CC2=CC=C(C=C2)N", "cid": 33559, "name": "Compound_33559", "mw": 212.3 }, { "smiles": "C1CCN(CC1)CCC2=CNC3=CC=CC=C32", "cid": 33560, "name": "Compound_33560", "mw": 228.34 }, { "smiles": "CCN(CC)CCC1=C(NC2=CC=CC=C21)C", "cid": 33561, "name": "Compound_33561", "mw": 230.36 }, { "smiles": "C1CC2CCC1C2(Br)Br", "cid": 33562, "name": "Compound_33562", "mw": 253.96 }, { "smiles": "COC(=O)C1=CC=C(C=C1)C(=O)OC.COC(=O)C1=CC(=CC=C1)C(=O)OC.COC(=O)C1=CC=CC=C1C(=O)OC", "cid": 33563, "name": "Compound_33563", "mw": 582.56 }, { "smiles": "C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O", "cid": 33565, "name": "Compound_33565", "mw": 434.97 }, { "smiles": "CCCOC1=NC(=NC(=N1)Cl)Cl", "cid": 33570, "name": "Compound_33570", "mw": 208.05 }, { "smiles": "C=CCOC1=NC(=NC(=N1)Cl)Cl", "cid": 33571, "name": "Compound_33571", "mw": 206.03 }, { "smiles": "C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O", "cid": 33572, "name": "Compound_33572", "mw": 287.36 }, { "smiles": "CCCCCCC(C)Cl.CCCCCC(CC)Cl.CCCCC(CCC)Cl", "cid": 33573, "name": "Compound_33573", "mw": 446.03 }, { "smiles": "CCCCC(CCC)Cl", "cid": 33574, "name": "Compound_33574", "mw": 148.68 }, { "smiles": "CCCCCC(CC)Cl", "cid": 33575, "name": "Compound_33575", "mw": 148.68 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)O)O)O)O)O)N", "cid": 33576, "name": "Compound_33576", "mw": 559.32 }, { "smiles": "C[N+](C)(CCOC(=O)CCC(=O)OCC[N+](C)(C)C12CC3CC(C1)CC(C3)C2)C45CC6CC(C4)CC(C6)C5.[I-].[I-]", "cid": 33577, "name": "Compound_33577", "mw": 784.6 }, { "smiles": "C[N+](C)(CCCCCCCCCC[N+](C)(C)C12CC3CC(C1)CC(C3)C2)C45CC6CC(C4)CC(C6)C5.[I-].[I-]", "cid": 33579, "name": "Compound_33579", "mw": 752.69 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)N(C(=O)C3=CC=CC=C3)O", "cid": 33581, "name": "Compound_33581", "mw": 289.33 }, { "smiles": "C1C2=C(CON1CCC3=CC=[NH+]C=C3)C=CC(=C2)Cl.[Cl-]", "cid": 33582, "name": "Compound_33582", "mw": 311.21 }, { "smiles": "C1C2=C(CON1CCC3=CC=NC=C3)C=CC(=C2)Cl", "cid": 33583, "name": "Compound_33583", "mw": 274.75 }, { "smiles": "CC(=O)NCCOC(=O)C(C1=CC=C(C=C1)Cl)OC2=CC=CC(=C2)C(F)(F)F", "cid": 33584, "name": "Compound_33584", "mw": 415.8 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCCCCCCCCC", "cid": 33585, "name": "Compound_33585", "mw": 566.95 }, { "smiles": "CCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCCC", "cid": 33586, "name": "Compound_33586", "mw": 595.01 }, { "smiles": "C1=CC=C2C(=C1)N(C(=O)O2)CCO", "cid": 33587, "name": "Compound_33587", "mw": 179.17 }, { "smiles": "CCCCCCC(C)CCCCCC", "cid": 33588, "name": "Compound_33588", "mw": 198.39 }, { "smiles": "CC(C)C1SCCS1", "cid": 33589, "name": "Compound_33589", "mw": 148.3 }, { "smiles": "CCC1(SCCS1)CC", "cid": 33590, "name": "Compound_33590", "mw": 162.32 }, { "smiles": "C(CCCCC(=O)O)CCCC(=O)O.C(CCCO)CCO", "cid": 33591, "name": "Compound_33591", "mw": 320.43 }, { "smiles": "CCCCC1=CC=C(C=C1)S(=O)(=O)[O-].CCCCC1=CC(=CC=C1)S(=O)(=O)[O-].CCCCC1=CC=CC=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+]", "cid": 33592, "name": "Compound_33592", "mw": 708.8 }, { "smiles": "CCCCC1=CC(=CC=C1)S(=O)(=O)O", "cid": 33593, "name": "Compound_33593", "mw": 214.29 }, { "smiles": "CCCCC1=CC=CC=C1S(=O)(=O)O", "cid": 33594, "name": "Compound_33594", "mw": 214.29 }, { "smiles": "CCSCCS", "cid": 33596, "name": "Compound_33596", "mw": 122.26 }, { "smiles": "C1CCC(C1)C(C2=CC=CC=C2)(C(=O)OC3CN4CCC3CC4)O", "cid": 33597, "name": "Compound_33597", "mw": 329.44 }, { "smiles": "CCC(=C)C.CC=C(C)C.CC(C)C=C", "cid": 33598, "name": "Compound_33598", "mw": 210.4 }, { "smiles": "CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C", "cid": 33599, "name": "Compound_33599", "mw": 446.67 }, { "smiles": "CCCCCCC(C)(C)C(=O)OCC1CO1", "cid": 33600, "name": "Compound_33600", "mw": 228.33 }, { "smiles": "CCCCCCCCCCCCCC(CCCC)O", "cid": 33601, "name": "Compound_33601", "mw": 270.5 }, { "smiles": "C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2.C1=CC=C(C=C1)N(C2=CC=CC=C2)C(=O)N", "cid": 33602, "name": "Compound_33602", "mw": 424.5 }, { "smiles": "C1=CC=C(C=C1)N(C2=CC=CC=C2)C(=O)N", "cid": 33603, "name": "Compound_33603", "mw": 212.25 }, { "smiles": "CCCCCCCCCC=CCCCCCCC(=O)O", "cid": 33604, "name": "Compound_33604", "mw": 282.47 }, { "smiles": "C1=CC=C(C=C1)C(C2=C(C=C(C=C2)Cl)Cl)(C3=CN=CN=C3)O", "cid": 33605, "name": "Compound_33605", "mw": 331.2 }, { "smiles": "CC(=C[C@H]1[C@H](C1(C)C)C(=O)O)C", "cid": 33606, "name": "Compound_33606", "mw": 168.24 }, { "smiles": "CC(=C[C@H]1[C@@H](C1(C)C)C(=O)O)C", "cid": 33607, "name": "Compound_33607", "mw": 168.24 }, { "smiles": "C1CCN(CC1)SC2=NC3=CC=CC=C3S2", "cid": 33608, "name": "Compound_33608", "mw": 250.39 }, { "smiles": "CC1(SCCS1)C(C)(C)C", "cid": 33610, "name": "Compound_33610", "mw": 176.35 }, { "smiles": "CN(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)CC(=O)C4=CC=C(C=C4)Cl.Cl", "cid": 33611, "name": "Compound_33611", "mw": 455.43 }, { "smiles": "COC(=O)C1=C2C(=NC3=C(N2)C(=O)C=C(C3=CO)O)C(=O)C=C1", "cid": 33612, "name": "Compound_33612", "mw": 314.25 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C", "cid": 33613, "name": "Compound_33613", "mw": 365.41 }, { "smiles": "C[C@@H]1[C@@H](C2=C(O1)C(=CC=C2)[N+](C)(C)C)O.[I-]", "cid": 33616, "name": "Compound_33616", "mw": 335.18 }, { "smiles": "CCNCCC12CC3CC(C1)CC(C3)C2.Cl", "cid": 33618, "name": "Compound_33618", "mw": 243.82 }, { "smiles": "CCNCCC12CC3CC(C1)CC(C3)C2", "cid": 33619, "name": "Compound_33619", "mw": 207.36 }, { "smiles": "CCCCCCCCCCCCCCCC[N+](C)(CCCN1C(CCC1C)C)CCCN2C(CCC2C)C.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O.[Br-]", "cid": 33622, "name": "Compound_33622", "mw": 915.06 }, { "smiles": "CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O", "cid": 33624, "name": "Compound_33624", "mw": 316.43 }, { "smiles": "C1CN(CCC1NC(=O)C2=CC=CC=C2)CCC3=CNC4=CC=CC=C43", "cid": 33625, "name": "Compound_33625", "mw": 347.46 }, { "smiles": "C1=C(C2=C(C(=N)C=C(C2=O)Br)C(=C1Br)O)N", "cid": 33626, "name": "Compound_33626", "mw": 345.98 }, { "smiles": "CC1(O[C@@H]2C[C@H]3C4C[C@@H](C5=CC(=O)C=CC5([C@]4([C@H](CC3([C@@]2(O1)C(=O)CCl)C)Cl)Cl)C)F)C", "cid": 33627, "name": "Compound_33627", "mw": 505.84 }, { "smiles": "CCCCC#C.CCCC#CC.CCC#CCC", "cid": 33628, "name": "Compound_33628", "mw": 246.44 }, { "smiles": "CCCC#CC", "cid": 33629, "name": "Compound_33629", "mw": 82.15 }, { "smiles": "C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F", "cid": 33630, "name": "Compound_33630", "mw": 523.97 }, { "smiles": "C1CCC(CC1)NCCC(=O)O", "cid": 33631, "name": "Compound_33631", "mw": 171.24 }, { "smiles": "C1COC(=N1)NC2=CC3=C(C=C2)OCO3", "cid": 33632, "name": "Compound_33632", "mw": 206.2 }, { "smiles": "C1COC(=N1)NC2=C3C(=CC=C2)OCO3", "cid": 33633, "name": "Compound_33633", "mw": 206.2 }, { "smiles": "C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I", "cid": 33634, "name": "Compound_33634", "mw": 1243.87 }, { "smiles": "CC(C)CCCCCC(=O)O", "cid": 33635, "name": "Compound_33635", "mw": 158.24 }, { "smiles": "CC1=CC=C(C=C1)OC.CC1=CC(=CC=C1)OC.CC1=CC=CC=C1OC", "cid": 33636, "name": "Compound_33636", "mw": 366.5 }, { "smiles": "CC1=CC=CC=C1OC", "cid": 33637, "name": "Compound_33637", "mw": 122.17 }, { "smiles": "C(CCC[NH2+]CCCl)CC[NH2+]CCCl.[Cl-].[Cl-]", "cid": 33638, "name": "Compound_33638", "mw": 314.13 }, { "smiles": "C(CCCNCCCl)CCNCCCl", "cid": 33639, "name": "Compound_33639", "mw": 241.21 }, { "smiles": "CCC(C1=CC=CO1)O", "cid": 33640, "name": "Compound_33640", "mw": 126.15 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3C[C@@H]4[C@H]([C@]3([C@@H]2CO)OC)N4)N", "cid": 33641, "name": "Compound_33641", "mw": 291.31 }, { "smiles": "CCCI.CC(C)I", "cid": 33642, "name": "Compound_33642", "mw": 339.99 }, { "smiles": "CCCI", "cid": 33643, "name": "Compound_33643", "mw": 169.99 }, { "smiles": "CC(S)S.C(CS)S", "cid": 33644, "name": "Compound_33644", "mw": 188.41 }, { "smiles": "CC(S)S", "cid": 33645, "name": "Compound_33645", "mw": 94.2 }, { "smiles": "CN(CCO)N=O", "cid": 33646, "name": "Compound_33646", "mw": 104.11 }, { "smiles": "CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)O)O", "cid": 33647, "name": "Compound_33647", "mw": 534.65 }, { "smiles": "C([C@H](C(=O)O)N)[Se][Se]C[C@H](C(=O)O)N", "cid": 33648, "name": "Compound_33648", "mw": 334.09 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2C3CCC(C2O)(C3(C)C)C", "cid": 33649, "name": "Compound_33649", "mw": 366.48 }, { "smiles": "CCCCCCCCCCCC=CC", "cid": 33650, "name": "Compound_33650", "mw": 196.38 }, { "smiles": "COC1=CC(=C(C=C1)OC)NC(=O)CI", "cid": 33652, "name": "Compound_33652", "mw": 321.11 }, { "smiles": "C1CCC(CC1)C2=C(C=C(C=C2)C3(CC3)C(=O)O)Cl", "cid": 33653, "name": "Compound_33653", "mw": 278.78 }, { "smiles": "CC(C)CC1=C(C=C(C=C1)C2(CC2)C(=O)O)Cl", "cid": 33654, "name": "Compound_33654", "mw": 252.74 }, { "smiles": "CN(C)CCO.C1CCC(CC1)C2=C(C=C(C=C2)C3(CC3)C(=O)O)Cl", "cid": 33655, "name": "Compound_33655", "mw": 367.92 }, { "smiles": "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O)N4C=NC5=C(N=CN=C54)N)O", "cid": 33656, "name": "Compound_33656", "mw": 635.42 }, { "smiles": "CCC1=CC(=C(C=C1)CC)O.CCC1=C(C(=CC=C1)O)CC.CCC1=CC(=CC(=C1)O)CC", "cid": 33657, "name": "Compound_33657", "mw": 450.66 }, { "smiles": "CCC1=CC(=C(C=C1)CC)O", "cid": 33658, "name": "Compound_33658", "mw": 150.22 }, { "smiles": "CCC1=C(C(=CC=C1)O)CC", "cid": 33659, "name": "Compound_33659", "mw": 150.22 }, { "smiles": "CCC1=CC(=CC(=C1)O)CC", "cid": 33660, "name": "Compound_33660", "mw": 150.22 }, { "smiles": "CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C", "cid": 33661, "name": "Compound_33661", "mw": 452.53 }, { "smiles": "C(CBr)S(=O)(=O)O", "cid": 33662, "name": "Compound_33662", "mw": 189.03 }, { "smiles": "CCOCC[Hg].O", "cid": 33663, "name": "Compound_33663", "mw": 291.72 }, { "smiles": "CCOCC[Hg]", "cid": 33664, "name": "Compound_33664", "mw": 273.71 }, { "smiles": "C1=CC=C(C(=C1)C2=CC(=CC=C2)O)O", "cid": 33665, "name": "Compound_33665", "mw": 186.21 }, { "smiles": "CCCCCCCC1=CC(=CC=C1)O", "cid": 33667, "name": "Compound_33667", "mw": 192.3 }, { "smiles": "CCCCCCCC1=CC=CC=C1O", "cid": 33668, "name": "Compound_33668", "mw": 192.3 }, { "smiles": "C1CC2CC3CC1CC(C2)(C3)Cl", "cid": 33669, "name": "Compound_33669", "mw": 184.71 }, { "smiles": "CNC(=O)N1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3", "cid": 33670, "name": "Compound_33670", "mw": 338.32 }, { "smiles": "C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)C(=O)O", "cid": 33671, "name": "Compound_33671", "mw": 251.28 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)O)C", "cid": 33672, "name": "Compound_33672", "mw": 454.5 }, { "smiles": "CCOC(=O)N1CCCCCC1", "cid": 33673, "name": "Compound_33673", "mw": 171.24 }, { "smiles": "C1NC(=O)NC(=O)N1", "cid": 33674, "name": "Compound_33674", "mw": 115.09 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)NO", "cid": 33675, "name": "Compound_33675", "mw": 372.81 }, { "smiles": "C1COP(=O)(NC1=O)N(CCCl)CCCl", "cid": 33676, "name": "Compound_33676", "mw": 275.07 }, { "smiles": "COC1=C(C=C(C=C1)Cl)C[NH+](CCCl)CCCl.[Cl-]", "cid": 33677, "name": "Compound_33677", "mw": 333.09 }, { "smiles": "COC1=C(C=C(C=C1)Cl)CN(CCCl)CCCl", "cid": 33678, "name": "Compound_33678", "mw": 296.62 }, { "smiles": "CCOC1=C(C=C(C=C1)Cl)C[NH+](CCCl)CCCl.[Cl-]", "cid": 33679, "name": "Compound_33679", "mw": 347.11 }, { "smiles": "CCOC1=C(C=C(C=C1)Cl)CN(CCCl)CCCl", "cid": 33680, "name": "Compound_33680", "mw": 310.65 }, { "smiles": "CC[N+](CC)(CC)C1=CC(=CC=C1)O.[Br-]", "cid": 33681, "name": "Compound_33681", "mw": 274.2 }, { "smiles": "CCCCCCCCCCCCCCCC=CC", "cid": 33684, "name": "Compound_33684", "mw": 252.49 }, { "smiles": "CCCCCCCCCCCCC=CCCCC", "cid": 33685, "name": "Compound_33685", "mw": 252.49 }, { "smiles": "C1CC=CCCC=CCC=CC1", "cid": 33686, "name": "Compound_33686", "mw": 162.28 }, { "smiles": "CN(C)C1=CC=C(C=C1)NNS(=O)(=O)O", "cid": 33688, "name": "Compound_33688", "mw": 231.28 }, { "smiles": "CCCCOC1=CC=C(C=C1)N(CCCl)CCCl", "cid": 33689, "name": "Compound_33689", "mw": 290.23 }, { "smiles": "CCN(CC)CCOCC(C1=CC=CC=C1)O", "cid": 33690, "name": "Compound_33690", "mw": 237.34 }, { "smiles": "CCN(CC)CCCOCCC1=CC=C(C=C1)N", "cid": 33691, "name": "Compound_33691", "mw": 250.39 }, { "smiles": "CCN(CC)CCCOCCCC1=CC=C(C=C1)N", "cid": 33692, "name": "Compound_33692", "mw": 264.41 }, { "smiles": "CC[NH+](CC)CCCC(=O)C1=CC2=C(C=C1)C3=CC=CC4=C(C=CC2=C43)C(=O)CCC[NH+](CC)CC.[Cl-].[Cl-]", "cid": 33694, "name": "Compound_33694", "mw": 557.61 }, { "smiles": "CCN(CC)CCCC(=O)C1=CC2=C(C=C1)C3=CC=CC4=C(C=CC2=C43)C(=O)CCCN(CC)CC", "cid": 33695, "name": "Compound_33695", "mw": 484.68 }, { "smiles": "CC1=NC2=C(N1C)CCC3=CC=CC=C3C2=CCCN(C)C", "cid": 33696, "name": "Compound_33696", "mw": 295.43 }, { "smiles": "CC1=NC2=C(N1)CCC3=CC=CC=C3C2=C4CCN(CC4)C", "cid": 33698, "name": "Compound_33698", "mw": 293.41 }, { "smiles": "CN1C2=C(C3=CC=CC=C3C=C2)C4=C1C=CC5=CC=CC=C54", "cid": 33699, "name": "Compound_33699", "mw": 281.36 }, { "smiles": "C(CO)[NH+](CCO)CCO.[N+](=O)([O-])[O-]", "cid": 33700, "name": "Compound_33700", "mw": 212.2 }, { "smiles": "CC1C(COC1O)C(=O)C", "cid": 33701, "name": "Compound_33701", "mw": 144.17 }, { "smiles": "CC1=CC2=C(C=C1)N=C(N2)CC#N", "cid": 33702, "name": "Compound_33702", "mw": 171.2 }, { "smiles": "C=COC=C.C1=CC(=O)OC1=O", "cid": 33703, "name": "Compound_33703", "mw": 168.15 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC(C(=O)O)OC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 33704, "name": "Compound_33704", "mw": 334.24 }, { "smiles": "C1=CC(=C(C=C1NC2=C(C=C(C=C2)N=NC3=CC(=C(C=C3)Cl)Cl)Cl)Cl)Cl", "cid": 33705, "name": "Compound_33705", "mw": 445.56 }, { "smiles": "CC1=CC(=CC(=C1)CO)C", "cid": 33706, "name": "Compound_33706", "mw": 136.19 }, { "smiles": "CCC1=CC2=CC=CC=C2C=C1.CCC1=CC2=CC=CC=C2C=C1.CCC1=CC=CC2=CC=CC=C21", "cid": 33709, "name": "Compound_33709", "mw": 468.68 }, { "smiles": "CC1=CC=C(C=C1)C(C)(C)C.CC1=CC(=CC=C1)C(C)(C)C.CC1=CC=CC=C1C(C)(C)C", "cid": 33710, "name": "Compound_33710", "mw": 444.75 }, { "smiles": "CC1=CC(=CC=C1)C(C)(C)C", "cid": 33711, "name": "Compound_33711", "mw": 148.25 }, { "smiles": "CC1=CC=CC=C1C(C)(C)C", "cid": 33712, "name": "Compound_33712", "mw": 148.25 }, { "smiles": "CC(COC(=O)C1=CC=CC=C1)OC(C)COC(=O)C2=CC=CC=C2", "cid": 33713, "name": "Compound_33713", "mw": 342.39 }, { "smiles": "C1CN1C2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 33714, "name": "Compound_33714", "mw": 254.16 }, { "smiles": "COC(=O)NC1=CC2=C(C=C1)N=C(N2)C3=CSC=N3", "cid": 33715, "name": "Compound_33715", "mw": 274.31 }, { "smiles": "CC[NH+](CC1C2CCC(C1=O)(C2(C)C)C)C3CCCCC3.[Cl-]", "cid": 33716, "name": "Compound_33716", "mw": 327.94 }, { "smiles": "CCN(CC1C2CCC(C1=O)(C2(C)C)C)C3CCCCC3", "cid": 33717, "name": "Compound_33717", "mw": 291.48 }, { "smiles": "C1COC(=N1)NC2=CC=CC=C2", "cid": 33718, "name": "Compound_33718", "mw": 162.19 }, { "smiles": "C1CNCCC1=O", "cid": 33721, "name": "Compound_33721", "mw": 99.13 }, { "smiles": "C1CC(=O)CNC1", "cid": 33722, "name": "Compound_33722", "mw": 99.13 }, { "smiles": "C1CC(C(C(C1Cl)(Cl)Cl)Cl)(Cl)Cl.C1C(C(C(C(C1(Cl)Cl)Cl)Cl)Cl)Cl.C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl", "cid": 33723, "name": "Compound_33723", "mw": 872.5 }, { "smiles": "C1CC(C(C(C1Cl)(Cl)Cl)Cl)(Cl)Cl", "cid": 33724, "name": "Compound_33724", "mw": 290.83 }, { "smiles": "C1C(C(C(C(C1(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 33725, "name": "Compound_33725", "mw": 290.83 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2CCl)CCl", "cid": 33726, "name": "Compound_33726", "mw": 225.12 }, { "smiles": "CC(C1=CC=CC=C1)N=CN(C)C", "cid": 33727, "name": "Compound_33727", "mw": 176.26 }, { "smiles": "C1C[NH+](CC2=CC=CC=C21)CCCl.[Cl-]", "cid": 33728, "name": "Compound_33728", "mw": 232.15 }, { "smiles": "C1CN(CC2=CC=CC=C21)CCCl", "cid": 33729, "name": "Compound_33729", "mw": 195.69 }, { "smiles": "CCCCCCC#C[C@H]1CCCC1OCCCCCC(=O)O", "cid": 33731, "name": "Compound_33731", "mw": 308.46 }, { "smiles": "CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C", "cid": 33733, "name": "Compound_33733", "mw": 426.68 }, { "smiles": "CC(=O)N(CCC1=CC=CC=C1)C(=O)C", "cid": 33735, "name": "Compound_33735", "mw": 205.26 }, { "smiles": "CC1=C(C(CCC1=O)(C)C)C=CC(=O)C", "cid": 33736, "name": "Compound_33736", "mw": 206.28 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)N=C(N2)C3=CSC=N3", "cid": 33737, "name": "Compound_33737", "mw": 258.31 }, { "smiles": "CCCCCCCCCCC(CCC)O", "cid": 33740, "name": "Compound_33740", "mw": 214.39 }, { "smiles": "CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O", "cid": 33741, "name": "Compound_33741", "mw": 263.38 }, { "smiles": "CC(C)OP(=S)(OC(C)C)[S-].[Na+]", "cid": 33742, "name": "Compound_33742", "mw": 236.27 }, { "smiles": "C1=CC2=C3C(=C1)C=C4C=CC5=C4C3=C(C=C2)C=C5", "cid": 33743, "name": "Compound_33743", "mw": 226.28 }, { "smiles": "CCCCCCC=CC", "cid": 33744, "name": "Compound_33744", "mw": 126.24 }, { "smiles": "C1=CC(=CC=C1COC(CC2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Cl", "cid": 33745, "name": "Compound_33745", "mw": 381.69 }, { "smiles": "CC1=CC(=O)N2CC(=O)N(C3=C(C2(O1)C4=CC=CC=C4)C=C(C=C3)Cl)C", "cid": 33746, "name": "Compound_33746", "mw": 368.82 }, { "smiles": "CC1=C(C=C(O1)CC#C)COC(=O)C2C(C2(C)C)C=C(C)C", "cid": 33747, "name": "Compound_33747", "mw": 300.4 }, { "smiles": "CN(C)C1(CCN(CC1)CCCN2C3=CC=CC=C3CCC4=C2C=C(C=C4)Cl)C(=O)N", "cid": 33749, "name": "Compound_33749", "mw": 441.02 }, { "smiles": "COC1=CC=C(C=C1)C=NNC2=CC=C(C=C2)Br", "cid": 33750, "name": "Compound_33750", "mw": 305.17 }, { "smiles": "CC[NH+](CC)CC(=O)N(CC1=CC=CC=C1)C2=CC=CC(=C2)C.[Cl-]", "cid": 33751, "name": "Compound_33751", "mw": 346.9 }, { "smiles": "CCN(CC)CC(=O)N(CC1=CC=CC=C1)C2=CC=CC(=C2)C", "cid": 33752, "name": "Compound_33752", "mw": 310.44 }, { "smiles": "C[N+]1=C(NC2=CC=CC=C21)CO[NH3+].[Cl-].[Cl-]", "cid": 33753, "name": "Compound_33753", "mw": 250.13 }, { "smiles": "C1=C(C(=CC(=C1O)O)O)C[C@@H](C(=O)O)N", "cid": 33755, "name": "Compound_33755", "mw": 213.19 }, { "smiles": "C1=CC(=CC(=C1)Br)NN.Cl", "cid": 33757, "name": "Compound_33757", "mw": 223.5 }, { "smiles": "C1=CC(=CC(=C1)Br)NN", "cid": 33758, "name": "Compound_33758", "mw": 187.04 }, { "smiles": "COC1=CC=C(C=C1)C=NNC2=CC(=CC=C2)Br", "cid": 33759, "name": "Compound_33759", "mw": 305.17 }, { "smiles": "CCNCCNC(=O)C1=CC(=C(C=C1OC)N)Cl", "cid": 33761, "name": "Compound_33761", "mw": 271.75 }, { "smiles": "CC[NH+](CC)CC(=O)N(CC1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 33765, "name": "Compound_33765", "mw": 332.88 }, { "smiles": "CCN(CC)CC(=O)N(CC1=CC=CC=C1)C2=CC=CC=C2", "cid": 33766, "name": "Compound_33766", "mw": 296.41 }, { "smiles": "CCOC(=O)CCC1(C2=CC=CC=C2C3=CC=CC=C31)CCC(=O)OCC", "cid": 33767, "name": "Compound_33767", "mw": 366.46 }, { "smiles": "CN1C2=CC=CC=C2C=C1SCC[NH+](C)C.[Cl-]", "cid": 33768, "name": "Compound_33768", "mw": 270.83 }, { "smiles": "CN1C2=CC=CC=C2C=C1SCCN(C)C", "cid": 33769, "name": "Compound_33769", "mw": 234.37 }, { "smiles": "CS(=O)CC(=O)C1=CC=CC=N1", "cid": 33770, "name": "Compound_33770", "mw": 183.23 }, { "smiles": "CC1=COC2=C1C(=O)C3=C(C2=O)OC(=C(C)C)C3", "cid": 33771, "name": "Compound_33771", "mw": 244.25 }, { "smiles": "C12C(C(C3(C1O3)Cl)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 33772, "name": "Compound_33772", "mw": 423.76 }, { "smiles": "CC=CC=CCOCCO", "cid": 33773, "name": "Compound_33773", "mw": 142.2 }, { "smiles": "C1=CC(=C2C(=C1N)C(=O)C3=C(C2=O)C(=C(C=C3O)Br)N)O", "cid": 33774, "name": "Compound_33774", "mw": 349.14 }, { "smiles": "CNC1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl", "cid": 33775, "name": "Compound_33775", "mw": 303.67 }, { "smiles": "COC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)OC", "cid": 33777, "name": "Compound_33777", "mw": 266.69 }, { "smiles": "COC1=NC(=NC(=N1)NC2=CC=C(C=C2)Cl)OC", "cid": 33778, "name": "Compound_33778", "mw": 266.69 }, { "smiles": "C1CC[C@H]([C@@H](C1)SSCC[NH3+])Cl.[Cl-]", "cid": 33779, "name": "Compound_33779", "mw": 262.27 }, { "smiles": "C1CC[C@H]([C@@H](C1)SSCCN)Cl", "cid": 33780, "name": "Compound_33780", "mw": 225.81 }, { "smiles": "CC1=CC2=C(C=C1)NC=C2.CC1=CC2=CC=CC=C2N1", "cid": 33781, "name": "Compound_33781", "mw": 262.36 }, { "smiles": "CCCCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)O.C(CO)N(CCO)CCO", "cid": 33782, "name": "Compound_33782", "mw": 475.69 }, { "smiles": "CC(CCN1CCN(CC1)C2=CC=C(C=C2)F)NC(=O)C3=CC=C(C=C3)Cl", "cid": 33783, "name": "Compound_33783", "mw": 389.9 }, { "smiles": "COC1=CC=CC(=C1)NC2=C3C(=C(C=C2)N)C(=O)C4=CC=CC=C4C3=O", "cid": 33784, "name": "Compound_33784", "mw": 344.37 }, { "smiles": "CC1=CC2=C(CCCC2=O)C3=C1C4=CC=CC=C4C=C3", "cid": 33785, "name": "Compound_33785", "mw": 260.34 }, { "smiles": "C1=CC=C(C(=C1)C=CC2=CC=C(C=C2)C3=CC=C(C=C3)C=CC4=CC=CC=C4S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", "cid": 33786, "name": "Compound_33786", "mw": 562.58 }, { "smiles": "C1=CC=C(C(=C1)C=CC2=CC=C(C=C2)C3=CC=C(C=C3)C=CC4=CC=CC=C4S(=O)(=O)O)S(=O)(=O)O", "cid": 33787, "name": "Compound_33787", "mw": 518.61 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=N2)C=NNCCOS(=O)(=O)O)C(=O)O", "cid": 33789, "name": "Compound_33789", "mw": 339.33 }, { "smiles": "CC(C)NC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O", "cid": 33790, "name": "Compound_33790", "mw": 265.31 }, { "smiles": "C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O1", "cid": 33791, "name": "Compound_33791", "mw": 271.91 }, { "smiles": "CC1=CC2=C(C=C1)N=C(C=C2)C3=CC=CC=C3", "cid": 33792, "name": "Compound_33792", "mw": 219.29 }, { "smiles": "C1=CC=C(C=C1)[Hg]C2=C(C=C(C=C2)O)O", "cid": 33793, "name": "Compound_33793", "mw": 386.8 }, { "smiles": "CCC1CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O", "cid": 33794, "name": "Compound_33794", "mw": 303.14 }, { "smiles": "CC1CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O", "cid": 33795, "name": "Compound_33795", "mw": 289.11 }, { "smiles": "C1CCC(C1)C2CC3=CC(=C(C(=C3C2=O)Cl)Cl)OCC(=O)O", "cid": 33796, "name": "Compound_33796", "mw": 343.21 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)CCO", "cid": 33798, "name": "Compound_33798", "mw": 243.28 }, { "smiles": "CCCCCC(CCC1C(CC(C1CC=CCCCC(=O)O)O)O)O", "cid": 33799, "name": "Compound_33799", "mw": 356.5 }, { "smiles": "CCCC1=CC=CC2=CC=CC=C21", "cid": 33800, "name": "Compound_33800", "mw": 170.25 }, { "smiles": "C[N+](C)(C)CCC1=CC=C(C=C1)[N+](C)(C)C.[I-].[I-]", "cid": 33801, "name": "Compound_33801", "mw": 476.18 }, { "smiles": "C[N+](C)(C)CCC[N+](C)(C)C.[I-].[I-]", "cid": 33803, "name": "Compound_33803", "mw": 414.11 }, { "smiles": "C1=CC=C(C=C1)COC2=CC=C(C=C2)C=C(C#N)C#N", "cid": 33804, "name": "Compound_33804", "mw": 260.3 }, { "smiles": "CC1=CC2=C(C=C1C)OC(=C2C)[N+](=O)[O-]", "cid": 33806, "name": "Compound_33806", "mw": 205.21 }, { "smiles": "CCCCC1C(O1)CC", "cid": 33807, "name": "Compound_33807", "mw": 128.21 }, { "smiles": "CCNC1=NC(=NC(=N1)NC)C", "cid": 33808, "name": "Compound_33808", "mw": 167.22 }, { "smiles": "CCCNC1=NC(=NC(=N1)NC)C", "cid": 33809, "name": "Compound_33809", "mw": 181.24 }, { "smiles": "CC1=NC(=NC(=N1)NC(C)C)NC", "cid": 33810, "name": "Compound_33810", "mw": 181.24 }, { "smiles": "CCCCNC1=NC(=NC(=N1)NC)C", "cid": 33811, "name": "Compound_33811", "mw": 195.27 }, { "smiles": "CCCNC1=NC(=NC(=N1)NCC)C", "cid": 33812, "name": "Compound_33812", "mw": 195.27 }, { "smiles": "CCNC1=NC(=NC(=N1)C)NC(C)C", "cid": 33813, "name": "Compound_33813", "mw": 195.27 }, { "smiles": "CCCCNC1=NC(=NC(=N1)NCC)C", "cid": 33814, "name": "Compound_33814", "mw": 209.3 }, { "smiles": "CCC(C)NC1=NC(=NC(=N1)NCC)C", "cid": 33815, "name": "Compound_33815", "mw": 209.3 }, { "smiles": "CCNC1=NC(=NC(=N1)C)NC(C)(C)C", "cid": 33816, "name": "Compound_33816", "mw": 209.3 }, { "smiles": "CCCCCNC1=NC(=NC(=N1)NCC)C", "cid": 33817, "name": "Compound_33817", "mw": 223.32 }, { "smiles": "CCCCCCNC1=NC(=NC(=N1)NCC)C", "cid": 33818, "name": "Compound_33818", "mw": 237.35 }, { "smiles": "CCCCCC(CC)NC1=NC(=NC(=N1)NCC)C", "cid": 33819, "name": "Compound_33819", "mw": 265.41 }, { "smiles": "CCCCCCCCCCCCNC1=NC(=NC(=N1)NCC)C", "cid": 33820, "name": "Compound_33820", "mw": 321.51 }, { "smiles": "CCNC1=NC(=NC(=N1)C)NCC=C", "cid": 33821, "name": "Compound_33821", "mw": 193.25 }, { "smiles": "CCCNC1=NC(=NC(=N1)C)NC(C)C", "cid": 33822, "name": "Compound_33822", "mw": 209.3 }, { "smiles": "CCCCNC1=NC(=NC(=N1)C)NC(C)C", "cid": 33823, "name": "Compound_33823", "mw": 223.32 }, { "smiles": "CCCCCCNC1=NC(=NC(=N1)C)NC(C)C", "cid": 33824, "name": "Compound_33824", "mw": 251.38 }, { "smiles": "CCCCCCCCCCCCNC1=NC(=NC(=N1)C)NC(C)C", "cid": 33825, "name": "Compound_33825", "mw": 335.54 }, { "smiles": "CC1=NC(=NC(=N1)NC(C)C)NCC=C", "cid": 33826, "name": "Compound_33826", "mw": 207.28 }, { "smiles": "CC1=NC(=NC(=N1)N(C)C)NC", "cid": 33827, "name": "Compound_33827", "mw": 167.22 }, { "smiles": "CCCNC1=NC(=NC(=N1)C)N(C)C", "cid": 33828, "name": "Compound_33828", "mw": 195.27 }, { "smiles": "CCCCNC1=NC(=NC(=N1)C)N(C)C", "cid": 33829, "name": "Compound_33829", "mw": 209.3 }, { "smiles": "CCNC1=NC(=NC(=N1)C)N(CC)CC", "cid": 33830, "name": "Compound_33830", "mw": 209.3 }, { "smiles": "CCCCNC1=NC(=NC(=N1)C)N(CC)CC", "cid": 33831, "name": "Compound_33831", "mw": 237.35 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)NCC=C)C", "cid": 33832, "name": "Compound_33832", "mw": 221.31 }, { "smiles": "CCNC1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", "cid": 33833, "name": "Compound_33833", "mw": 270.55 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", "cid": 33834, "name": "Compound_33834", "mw": 284.58 }, { "smiles": "CCCNC1=NC(=NC(=N1)NCC)C(Cl)(Cl)Cl", "cid": 33835, "name": "Compound_33835", "mw": 298.61 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)N(C)C", "cid": 33836, "name": "Compound_33836", "mw": 284.58 }, { "smiles": "CCC1=NC(=NC(=N1)NC(C)C)NCC", "cid": 33837, "name": "Compound_33837", "mw": 209.3 }, { "smiles": "CNC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 33838, "name": "Compound_33838", "mw": 242.5 }, { "smiles": "C1COCCN1CC2=C(C=CC3=CC=CC=C32)O", "cid": 33839, "name": "Compound_33839", "mw": 243.31 }, { "smiles": "COC1=CC=C(C=C1)N(CC[NH+]2CCCC2)CC3=CC=CC=N3.[Cl-]", "cid": 33840, "name": "Compound_33840", "mw": 347.89 }, { "smiles": "COC1=CC=C(C=C1)N(CCN2CCCC2)CC3=CC=CC=N3", "cid": 33841, "name": "Compound_33841", "mw": 311.43 }, { "smiles": "C[NH+](C)CCN(CC1=CC=CC=N1)C2=CC=CC=N2.[Cl-]", "cid": 33842, "name": "Compound_33842", "mw": 292.81 }, { "smiles": "CN(C)CCN(CC1=CC=CC=N1)C2=CC=CC=N2", "cid": 33843, "name": "Compound_33843", "mw": 256.35 }, { "smiles": "CC[NH+](CC)CCN(CC1=CC=CC=N1)C2=CC=CC=N2.[Cl-]", "cid": 33844, "name": "Compound_33844", "mw": 320.87 }, { "smiles": "CCN(CC)CCN(CC1=CC=CC=N1)C2=CC=CC=N2", "cid": 33845, "name": "Compound_33845", "mw": 284.41 }, { "smiles": "C1CCN(C1)CC[NH+](CC2=CC=CC=N2)C3=CC=CC=N3.[Cl-]", "cid": 33846, "name": "Compound_33846", "mw": 318.85 }, { "smiles": "C1CCN(C1)CCN(CC2=CC=CC=N2)C3=CC=CC=N3", "cid": 33847, "name": "Compound_33847", "mw": 282.39 }, { "smiles": "C[NH+](C)CCN(CC1=CC=CC=N1)C2=CC=CC=C2.[Cl-]", "cid": 33848, "name": "Compound_33848", "mw": 291.83 }, { "smiles": "CN(C)CCN(CC1=CC=CC=N1)C2=CC=CC=C2", "cid": 33849, "name": "Compound_33849", "mw": 255.37 }, { "smiles": "C1CC[NH+](C1)CCN(CC2=CC=CC=N2)C3=CC=CC=C3.[Cl-]", "cid": 33850, "name": "Compound_33850", "mw": 317.86 }, { "smiles": "C1CCN(C1)CCN(CC2=CC=CC=N2)C3=CC=CC=C3", "cid": 33851, "name": "Compound_33851", "mw": 281.4 }, { "smiles": "CC[NH+](CC)CCN(CC1=CC=CC=N1)C2=CC=C(C=C2)OC.[Cl-]", "cid": 33852, "name": "Compound_33852", "mw": 349.91 }, { "smiles": "CCN(CC)CCN(CC1=CC=CC=N1)C2=CC=C(C=C2)OC", "cid": 33853, "name": "Compound_33853", "mw": 313.45 }, { "smiles": "C1CCC2(CC1)OCC(O2)COC(=O)N", "cid": 33856, "name": "Compound_33856", "mw": 215.25 }, { "smiles": "CC1=CC=C(C=C1)N(C(=O)C)OC(=O)C", "cid": 33857, "name": "Compound_33857", "mw": 207.23 }, { "smiles": "CC1=CC=C(C=C1)N(C(=O)C)O", "cid": 33858, "name": "Compound_33858", "mw": 165.19 }, { "smiles": "C1=CC(=CC=C1NC(=O)C2=CC(=O)C3=C(O2)C=CC(=C3)Cl)S(=O)(=O)N=C(N)N", "cid": 33859, "name": "Compound_33859", "mw": 420.83 }, { "smiles": "C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=O)C4=C(O3)C=CC(=C4)Cl", "cid": 33860, "name": "Compound_33860", "mw": 455.88 }, { "smiles": "CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=O)C4=C(O3)C=CC(=C4)Cl", "cid": 33861, "name": "Compound_33861", "mw": 470.89 }, { "smiles": "C1=CC(=CC=C1C(=O)O)NC(=O)C2=CC(=O)C3=C(O2)C=CC(=C3)Cl", "cid": 33862, "name": "Compound_33862", "mw": 343.72 }, { "smiles": "C1=CC2=C(C=C1Cl)C(=O)C=C(O2)C(=O)NCC(=O)O", "cid": 33863, "name": "Compound_33863", "mw": 281.65 }, { "smiles": "C1=CC2=C(C=C1Cl)C(=O)C(=CO2)C(=O)NCCCCCC(=O)O", "cid": 33864, "name": "Compound_33864", "mw": 337.76 }, { "smiles": "CC(C)CCCCCCCCCCO", "cid": 33865, "name": "Compound_33865", "mw": 200.37 }, { "smiles": "CN1CC[C@H]2[C@H](C1)CCCC2NC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 33866, "name": "Compound_33866", "mw": 362.47 }, { "smiles": "CC1=C(C2=C(N1CC=C)C=CC(=C2)OC)CC(=O)OC", "cid": 33867, "name": "Compound_33867", "mw": 273.33 }, { "smiles": "CC1=C(C2=CC=CC=C2N1)C(=O)CO", "cid": 33868, "name": "Compound_33868", "mw": 189.21 }, { "smiles": "C1=CC=C(C=C1)CC[NH+](CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3.[Cl-]", "cid": 33869, "name": "Compound_33869", "mw": 484.0 }, { "smiles": "C1=CC=C(C=C1)CCN(CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3", "cid": 33870, "name": "Compound_33870", "mw": 447.54 }, { "smiles": "COC1=CC=CC(=C1OC)CC[NH+](CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3.[Cl-]", "cid": 33871, "name": "Compound_33871", "mw": 544.05 }, { "smiles": "COC1=CC=CC(=C1OC)CCN(CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3", "cid": 33872, "name": "Compound_33872", "mw": 507.59 }, { "smiles": "CCOC1=C(C=CC=C1OC)CC[NH+](CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3.[Cl-]", "cid": 33873, "name": "Compound_33873", "mw": 558.08 }, { "smiles": "CCOC1=C(C=CC=C1OC)CCN(CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3", "cid": 33874, "name": "Compound_33874", "mw": 521.61 }, { "smiles": "CCCOC1=C(C=CC=C1OC)CC[NH+](CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3.[Cl-]", "cid": 33875, "name": "Compound_33875", "mw": 572.1 }, { "smiles": "CCCOC1=C(C=CC=C1OC)CCN(CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3", "cid": 33876, "name": "Compound_33876", "mw": 535.64 }, { "smiles": "CC[NH+](CC)C(COC(=O)NC1=CC=CC=C1)COC(=O)NC2=CC=CC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]", "cid": 33877, "name": "Compound_33877", "mw": 557.67 }, { "smiles": "CCN(CC)C(COC(=O)NC1=CC=CC=C1)COC(=O)NC2=CC=CC=C2", "cid": 33878, "name": "Compound_33878", "mw": 385.46 }, { "smiles": "CCCNC(=O)OCC[NH+](CCC1=CC=CC=C1)CCOC(=O)NCCC.[Cl-]", "cid": 33879, "name": "Compound_33879", "mw": 415.96 }, { "smiles": "CCCNC(=O)OCCN(CCC1=CC=CC=C1)CCOC(=O)NCCC", "cid": 33880, "name": "Compound_33880", "mw": 379.5 }, { "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CCCN(CC)CC)C2=CC=C(C=C2)OC", "cid": 33881, "name": "Compound_33881", "mw": 442.6 }, { "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(C2=CC=C(C=C2)OC)C(C)N3CCCCC3.C(C(C(=O)O)O)(C(=O)O)O", "cid": 33882, "name": "Compound_33882", "mw": 590.67 }, { "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(C2=CC=C(C=C2)OC)C(C)N3CCCCC3", "cid": 33883, "name": "Compound_33883", "mw": 440.58 }, { "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CC[NH+](C)C)C2=C(C=CC(=C2)OCC)OCC.[Cl-]", "cid": 33884, "name": "Compound_33884", "mw": 495.06 }, { "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CCN(C)C)C2=C(C=CC(=C2)OCC)OCC", "cid": 33885, "name": "Compound_33885", "mw": 458.6 }, { "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CCN(CC)CC)C2=CC=CC=C2Cl", "cid": 33886, "name": "Compound_33886", "mw": 432.99 }, { "smiles": "C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C", "cid": 33887, "name": "Compound_33887", "mw": 477.56 }, { "smiles": "CCNC1=NC(=NC(=N1)C)NCC(C)C", "cid": 33888, "name": "Compound_33888", "mw": 209.3 }, { "smiles": "CC1=NC(=NC(=N1)NC(C)C)NCC(C)C", "cid": 33889, "name": "Compound_33889", "mw": 223.32 }, { "smiles": "CCC(C)NC1=NC(=NC(=N1)NC(C)C)C", "cid": 33890, "name": "Compound_33890", "mw": 223.32 }, { "smiles": "CCNC1=NC(=NC(=N1)C)N(C)C", "cid": 33891, "name": "Compound_33891", "mw": 181.24 }, { "smiles": "CCCNC1=NC(=NC(=N1)C)N(CC)CC", "cid": 33892, "name": "Compound_33892", "mw": 223.32 }, { "smiles": "CCCNC1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", "cid": 33893, "name": "Compound_33893", "mw": 284.58 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NC(C)C", "cid": 33894, "name": "Compound_33894", "mw": 298.61 }, { "smiles": "CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)N(C)C", "cid": 33895, "name": "Compound_33895", "mw": 270.55 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", "cid": 33896, "name": "Compound_33896", "mw": 298.61 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)N(CC)CC", "cid": 33897, "name": "Compound_33897", "mw": 312.63 }, { "smiles": "CCNC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 33898, "name": "Compound_33898", "mw": 256.52 }, { "smiles": "COC1=CC=C(C=C1)OCC(=O)N(CC[NH+]2CCCC2)C3=CC=CC=C3OC.[Cl-]", "cid": 33899, "name": "Compound_33899", "mw": 420.94 }, { "smiles": "COC1=CC=C(C=C1)OCC(=O)N(CCN2CCCC2)C3=CC=CC=C3OC", "cid": 33900, "name": "Compound_33900", "mw": 384.48 }, { "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CCC[NH+](CC)CC)C2=CC(=CC=C2)OC.[Cl-]", "cid": 33901, "name": "Compound_33901", "mw": 479.06 }, { "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CCCN(CC)CC)C2=CC(=CC=C2)OC", "cid": 33902, "name": "Compound_33902", "mw": 442.6 }, { "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CC[NH+](CC)CC)C2=CC(=CC=C2)OCC.[Cl-]", "cid": 33903, "name": "Compound_33903", "mw": 479.06 }, { "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CCN(CC)CC)C2=CC(=CC=C2)OCC", "cid": 33904, "name": "Compound_33904", "mw": 442.6 }, { "smiles": "CC[NH+](CC)CCN(C1=CC(=CC=C1)OC)C(=O)COC2=CC=C(C=C2)OCC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 33905, "name": "Compound_33905", "mw": 629.62 }, { "smiles": "CCN(CC)CCN(C1=CC(=CC=C1)OC)C(=O)COC2=CC=C(C=C2)OCC", "cid": 33906, "name": "Compound_33906", "mw": 400.52 }, { "smiles": "CCCOC1=CC=C(C=C1)OCC(=O)N(CC[NH+](CC)CC)C2=CC(=CC=C2)OC.[Cl-]", "cid": 33907, "name": "Compound_33907", "mw": 451.01 }, { "smiles": "CCCOC1=CC=C(C=C1)OCC(=O)N(CCN(CC)CC)C2=CC(=CC=C2)OC", "cid": 33908, "name": "Compound_33908", "mw": 414.55 }, { "smiles": "CCCNC(=O)OCC[NH+](C)CCOC(=O)NCCC.[Cl-]", "cid": 33909, "name": "Compound_33909", "mw": 325.84 }, { "smiles": "CCCNC(=O)OCCN(C)CCOC(=O)NCCC", "cid": 33910, "name": "Compound_33910", "mw": 289.38 }, { "smiles": "CCCCNC(=O)OCC[NH+](C)CCOC(=O)NCCCC.[Cl-]", "cid": 33911, "name": "Compound_33911", "mw": 353.89 }, { "smiles": "CCCCNC(=O)OCCN(C)CCOC(=O)NCCCC", "cid": 33912, "name": "Compound_33912", "mw": 317.43 }, { "smiles": "CC1=CC(=C(C(=C1)Br)Br)Br.CC1=CC(=CC(=C1Br)Br)Br.CC1=C(C=C(C=C1Br)Br)Br", "cid": 33913, "name": "Compound_33913", "mw": 986.49 }, { "smiles": "CC1=CC(=C(C(=C1)Br)Br)Br", "cid": 33914, "name": "Compound_33914", "mw": 328.83 }, { "smiles": "CC1=CC(=CC(=C1Br)Br)Br", "cid": 33915, "name": "Compound_33915", "mw": 328.83 }, { "smiles": "CC1=C(C=C(C=C1Br)Br)Br", "cid": 33916, "name": "Compound_33916", "mw": 328.83 }, { "smiles": "CCCCCCCCCCCC[N+](C)(C)CC1=CC=C(C=C1)CC.[Cl-]", "cid": 33917, "name": "Compound_33917", "mw": 368.05 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O", "cid": 33919, "name": "Compound_33919", "mw": 274.3 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)COC(=O)C)COC(=O)C)C2=CC=CC=C2", "cid": 33920, "name": "Compound_33920", "mw": 376.37 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)COC(=O)C)COC(=O)C)CC", "cid": 33921, "name": "Compound_33921", "mw": 328.32 }, { "smiles": "C1=CC(=C(C=C1C=C(C#N)C#N)[N+](=O)[O-])Cl", "cid": 33924, "name": "Compound_33924", "mw": 233.61 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)COC)COC)C2=CC=CC=C2", "cid": 33925, "name": "Compound_33925", "mw": 320.34 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)COCC)COCC)C2=CC=CC=C2", "cid": 33926, "name": "Compound_33926", "mw": 348.4 }, { "smiles": "CCCCNC(=O)C1=CC=C(C=C1)OCC(CNC(C)C)O", "cid": 33927, "name": "Compound_33927", "mw": 308.42 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NCC(C)C", "cid": 33928, "name": "Compound_33928", "mw": 312.63 }, { "smiles": "CC1=CC2=C(C3=CC=CC=C3C=C2C=C1)C", "cid": 33929, "name": "Compound_33929", "mw": 206.29 }, { "smiles": "CC(=O)NC1=CC=CC2=C1CCN(C2)C", "cid": 33930, "name": "Compound_33930", "mw": 204.27 }, { "smiles": "CCC1C(=O)C(=C(O1)C)O", "cid": 33931, "name": "Compound_33931", "mw": 142.15 }, { "smiles": "COC1=CC=C(C=C1)N(CC[NH+]2CCCCC2)CC3=CC=CC=N3.[Cl-]", "cid": 33932, "name": "Compound_33932", "mw": 361.92 }, { "smiles": "COC1=CC=C(C=C1)N(CCN2CCCCC2)CC3=CC=CC=N3", "cid": 33933, "name": "Compound_33933", "mw": 325.46 }, { "smiles": "CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C", "cid": 33934, "name": "Compound_33934", "mw": 390.56 }, { "smiles": "CC1=C(C(=CC=C1)C=C)C", "cid": 33936, "name": "Compound_33936", "mw": 132.21 }, { "smiles": "CC1=C(C=C(C=C1)C=C)C", "cid": 33937, "name": "Compound_33937", "mw": 132.21 }, { "smiles": "CC(C)(C1=CC=CC=C1)C2=CC(=CC=C2)O", "cid": 33938, "name": "Compound_33938", "mw": 212.29 }, { "smiles": "CC1=C(C(=CC=C1)CCO)C.CC1=C(C(=CC=C1)C)CCO.CC1=C(C=C(C=C1)CCO)C", "cid": 33940, "name": "Compound_33940", "mw": 450.66 }, { "smiles": "CC1=C(C(=CC=C1)CCO)C", "cid": 33941, "name": "Compound_33941", "mw": 150.22 }, { "smiles": "CC1=C(C(=CC=C1)C)CCO", "cid": 33942, "name": "Compound_33942", "mw": 150.22 }, { "smiles": "CC1=C(C=C(C=C1)CCO)C", "cid": 33943, "name": "Compound_33943", "mw": 150.22 }, { "smiles": "C1CCN(CC1)CCN", "cid": 33944, "name": "Compound_33944", "mw": 128.22 }, { "smiles": "CC1CCC(C1O)O", "cid": 33945, "name": "Compound_33945", "mw": 116.16 }, { "smiles": "CC[NH+](CC)CCN(C1=CC(=CC=C1)OC)C(=O)COC2=CC=C(C=C2)OC.[Cl-]", "cid": 33946, "name": "Compound_33946", "mw": 422.95 }, { "smiles": "CCN(CC)CCN(C1=CC(=CC=C1)OC)C(=O)COC2=CC=C(C=C2)OC", "cid": 33947, "name": "Compound_33947", "mw": 386.49 }, { "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CCN2CCCC2)C3=CC=CC=C3Cl", "cid": 33948, "name": "Compound_33948", "mw": 430.98 }, { "smiles": "CCCCNC(=O)OCCN(CCC1=C(C(=CC=C1)OC)OCCCC)CCOC(=O)NCCCC", "cid": 33950, "name": "Compound_33950", "mw": 509.69 }, { "smiles": "CCNC(=O)OCC[NH+](C)CCOC(=O)NCC.CC1=CC=C(C=C1)S(=O)(=O)[O-]", "cid": 33951, "name": "Compound_33951", "mw": 433.53 }, { "smiles": "CCNC(=O)OCCN(C)CCOC(=O)NCC", "cid": 33952, "name": "Compound_33952", "mw": 261.32 }, { "smiles": "CC(=CCN=C(N)NCCCCNC(=O)C)C", "cid": 33953, "name": "Compound_33953", "mw": 240.35 }, { "smiles": "C1COCC[NH+]1C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3.[Cl-]", "cid": 33954, "name": "Compound_33954", "mw": 317.82 }, { "smiles": "C1COCCN1C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3", "cid": 33955, "name": "Compound_33955", "mw": 281.36 }, { "smiles": "C1CC[NH+](C1)C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3.[Cl-]", "cid": 33956, "name": "Compound_33956", "mw": 301.82 }, { "smiles": "C1CCN(C1)C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3", "cid": 33957, "name": "Compound_33957", "mw": 265.36 }, { "smiles": "CCN(CC)CCOC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)OCCN(CC)CC.Cl.Cl", "cid": 33958, "name": "Compound_33958", "mw": 483.48 }, { "smiles": "CCOP(=O)(OCC)OC(=CC(=O)OC(C)C1=CC=CC=C1)C", "cid": 33959, "name": "Compound_33959", "mw": 342.33 }, { "smiles": "CCCCCC1=CC=CC(=O)O1", "cid": 33960, "name": "Compound_33960", "mw": 166.22 }, { "smiles": "COC1=CC=C(C=C1)OC.COC1=CC(=CC=C1)OC.COC1=CC=CC=C1OC", "cid": 33961, "name": "Compound_33961", "mw": 414.5 }, { "smiles": "CC1=C2C=CC(=NC2=CC=C1)C", "cid": 33962, "name": "Compound_33962", "mw": 157.22 }, { "smiles": "CCNC(=O)OCC[NH+](CCC1=CC=CC=C1)CCOC(=O)NCC.[Cl-]", "cid": 33963, "name": "Compound_33963", "mw": 387.91 }, { "smiles": "CCNC(=O)OCCN(CCC1=CC=CC=C1)CCOC(=O)NCC", "cid": 33964, "name": "Compound_33964", "mw": 351.45 }, { "smiles": "CCCCNC(=O)OCC[NH+](CCC1=CC=CC=C1)CCOC(=O)NCCCC.[Cl-]", "cid": 33965, "name": "Compound_33965", "mw": 444.02 }, { "smiles": "CCCCNC(=O)OCCN(CCC1=CC=CC=C1)CCOC(=O)NCCCC", "cid": 33966, "name": "Compound_33966", "mw": 407.56 }, { "smiles": "CC(C)C(CCN(C)C)C1=CC=CC2=CC=CC=C21", "cid": 33967, "name": "Compound_33967", "mw": 255.41 }, { "smiles": "CCN(C)CCC(C1=CC=CC2=CC=CC=C21)C(C)C", "cid": 33968, "name": "Compound_33968", "mw": 269.43 }, { "smiles": "CC(C)C(CCN(C)CC1=CC=CC=C1)C2=CC=CC3=CC=CC=C32", "cid": 33969, "name": "Compound_33969", "mw": 331.5 }, { "smiles": "CCCCCCC(CCCC)C(=O)O", "cid": 33970, "name": "Compound_33970", "mw": 200.32 }, { "smiles": "CC1=NC(=NC=N1)N", "cid": 33971, "name": "Compound_33971", "mw": 110.12 }, { "smiles": "C1CC(C2=C(C1)SC=C2)NC3=NCCO3", "cid": 33972, "name": "Compound_33972", "mw": 222.31 }, { "smiles": "C1CCC2=C(SC=C2C1)NC3=NCCO3", "cid": 33973, "name": "Compound_33973", "mw": 222.31 }, { "smiles": "CCCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)O", "cid": 33975, "name": "Compound_33975", "mw": 312.48 }, { "smiles": "C(C(F)(F)F)(C(F)(F)I)(F)F", "cid": 33977, "name": "Compound_33977", "mw": 295.92 }, { "smiles": "C(C(F)(F)F)(C(F)(F)F)(F)I", "cid": 33978, "name": "Compound_33978", "mw": 295.92 }, { "smiles": "CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC", "cid": 33979, "name": "Compound_33979", "mw": 456.71 }, { "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CC[NH+]2CCCC2)C3=C(C=CC(=C3)OCC)OCC.[Cl-]", "cid": 33980, "name": "Compound_33980", "mw": 521.1 }, { "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CCN2CCCC2)C3=C(C=CC(=C3)OCC)OCC", "cid": 33981, "name": "Compound_33981", "mw": 484.64 }, { "smiles": "C1=CC=C(C(=C1)C(C(Cl)Cl)O)Cl", "cid": 33982, "name": "Compound_33982", "mw": 225.5 }, { "smiles": "C1=CC(=CC(=C1)Cl)C(C(Cl)Cl)O", "cid": 33983, "name": "Compound_33983", "mw": 225.5 }, { "smiles": "CCN(CCN(C)C)C1=CC=CC=C1", "cid": 33984, "name": "Compound_33984", "mw": 192.31 }, { "smiles": "CCOC(C(=O)C1=CC=C(C=C1)[N+](=O)[O-])NC2=CC=C(C=C2)C(=O)C(Br)Br", "cid": 33985, "name": "Compound_33985", "mw": 500.14 }, { "smiles": "C1=CC(=CC(=C1)Cl)C(=O)C(NC2=CC=C(C=C2)C(=O)C(Cl)Cl)O", "cid": 33986, "name": "Compound_33986", "mw": 372.64 }, { "smiles": "C1=CC=C(C=C1)C(=O)C(NC2=CC=C(C=C2)C(=O)C(Cl)Cl)O", "cid": 33987, "name": "Compound_33987", "mw": 338.19 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C(NC2=CC=C(C=C2)C(=O)C(Cl)Cl)O", "cid": 33988, "name": "Compound_33988", "mw": 352.22 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C(NC2=CC=C(C=C2)C(=O)C(Cl)Cl)O", "cid": 33989, "name": "Compound_33989", "mw": 368.22 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)C(NC3=CC=C(C=C3)C(=O)C(Cl)Cl)O", "cid": 33990, "name": "Compound_33990", "mw": 430.29 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C(NC3=CC=C(C=C3)C(=O)C(Cl)Cl)O", "cid": 33991, "name": "Compound_33991", "mw": 414.29 }, { "smiles": "CC[N+](C)(C)C.[Cl-]", "cid": 33992, "name": "Compound_33992", "mw": 123.63 }, { "smiles": "C1=CC(=CC=C1C(=O)C(Cl)Cl)NC(C(=O)C2=CC=C(C=C2)Cl)O", "cid": 33994, "name": "Compound_33994", "mw": 372.64 }, { "smiles": "C1=CC=C(C=C1)SC2=CC=C(C=C2)C(=O)C(NC3=CC=C(C=C3)C(=O)C(Cl)Cl)O", "cid": 33995, "name": "Compound_33995", "mw": 446.36 }, { "smiles": "CN(CCCC1=CC=CC2=CC=CC=C21)CC3=CC=CC=C3", "cid": 33996, "name": "Compound_33996", "mw": 289.42 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH+](C)CCC3=CC=CC=C3.[Cl-]", "cid": 33997, "name": "Compound_33997", "mw": 454.01 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)CCC3=CC=CC=C3", "cid": 33998, "name": "Compound_33998", "mw": 417.55 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)CC3=CC=CC=C3", "cid": 33999, "name": "Compound_33999", "mw": 403.52 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC(C)N(C)C", "cid": 34000, "name": "Compound_34000", "mw": 341.45 }, { "smiles": "C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O.Cl", "cid": 34001, "name": "Compound_34001", "mw": 341.84 }, { "smiles": "CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)N=C2C=C(C(=O)C(=C2)Br)Br", "cid": 34002, "name": "Compound_34002", "mw": 516.14 }, { "smiles": "CN1CCCC1=NCCC2=CC(=C(C=C2)OC)OC", "cid": 34003, "name": "Compound_34003", "mw": 262.35 }, { "smiles": "C1=C(C(=C(C(=C1Br)Br)Br)C2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br", "cid": 34004, "name": "Compound_34004", "mw": 864.28 }, { "smiles": "C1=CSC(=C1)CN", "cid": 34005, "name": "Compound_34005", "mw": 113.19 }, { "smiles": "CCOC(C)C(=O)C(O)O", "cid": 34006, "name": "Compound_34006", "mw": 148.16 }, { "smiles": "C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C(=O)O", "cid": 34009, "name": "Compound_34009", "mw": 249.18 }, { "smiles": "COC(=O)C(=CC1=CC=C(O1)[N+](=O)[O-])C2=CC=CO2", "cid": 34010, "name": "Compound_34010", "mw": 263.2 }, { "smiles": "CC1[C@@H]2C(C([C@H](O1)O[C@H]3C[C@H]([C@@]4(C5[C@@H](C[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)O)CO)O)O)OC(O2)(C)C", "cid": 34011, "name": "Compound_34011", "mw": 624.72 }, { "smiles": "CCNC(=O)OCCN(CCC1=C(C(=CC=C1)OC)OC)CCOC(=O)NCC", "cid": 34013, "name": "Compound_34013", "mw": 411.5 }, { "smiles": "CCCOC1=C(C=CC=C1OC)CCN(CCOC(=O)NCC)CCOC(=O)NCC", "cid": 34015, "name": "Compound_34015", "mw": 439.55 }, { "smiles": "CCCNC(=O)OCCN(CCC1=C(C(=CC=C1)OC)OCCC)CCOC(=O)NCCC", "cid": 34017, "name": "Compound_34017", "mw": 467.61 }, { "smiles": "CCCCNC(=O)OCCN(CCC1=C(C(=CC=C1)OC)OCCC)CCOC(=O)NCCCC", "cid": 34019, "name": "Compound_34019", "mw": 495.66 }, { "smiles": "C1COCCN1C2=CC(=[N+]3CCOCC3)SS2.[Cl-]", "cid": 34020, "name": "Compound_34020", "mw": 308.86 }, { "smiles": "CC(CO)OC(=O)C(=C)C.CC(COC(=O)C(=C)C)O", "cid": 34022, "name": "Compound_34022", "mw": 288.34 }, { "smiles": "CC(CO)OC(=O)C(=C)C", "cid": 34023, "name": "Compound_34023", "mw": 144.17 }, { "smiles": "C1CCC2=C(C1)C(=O)NC2=O", "cid": 34024, "name": "Compound_34024", "mw": 151.16 }, { "smiles": "CC(=O)NC1=CC(=C(C=C1)C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O)S(=O)(=O)O", "cid": 34025, "name": "Compound_34025", "mw": 454.51 }, { "smiles": "CCCC[NH+](CCCC)CCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13.[Cl-]", "cid": 34026, "name": "Compound_34026", "mw": 401.98 }, { "smiles": "CCCCN(CCCC)CCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13", "cid": 34027, "name": "Compound_34027", "mw": 365.52 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1C2=CC=CC=C2CC3=CC=CC=C13.[Cl-]", "cid": 34028, "name": "Compound_34028", "mw": 359.9 }, { "smiles": "CCN(CC)CCOC(=O)C1C2=CC=CC=C2CC3=CC=CC=C13", "cid": 34029, "name": "Compound_34029", "mw": 323.44 }, { "smiles": "CCCC1=NCC(COC2=CC=CC=C21)O", "cid": 34030, "name": "Compound_34030", "mw": 219.28 }, { "smiles": "C1C(COC2=CC=CC=C2C(=N1)CC3=CC=CC=C3)O", "cid": 34031, "name": "Compound_34031", "mw": 267.33 }, { "smiles": "C1C(COC2=CC=CC=C2C(=N1)CCC3=CC=CC=C3)O", "cid": 34032, "name": "Compound_34032", "mw": 281.35 }, { "smiles": "C1C(COC2=CC=CC=C2C(=N1)C3=CC=CC=N3)O", "cid": 34033, "name": "Compound_34033", "mw": 254.29 }, { "smiles": "CC1=NCC(COC2=C1C=C(C=C2Cl)Cl)O", "cid": 34034, "name": "Compound_34034", "mw": 260.12 }, { "smiles": "CC1=NCC(COC2=C1C=CC3=CC=CC=C32)O", "cid": 34035, "name": "Compound_34035", "mw": 241.29 }, { "smiles": "CC(=O)OC(C)(C#N)C(F)(F)F", "cid": 34036, "name": "Compound_34036", "mw": 181.11 }, { "smiles": "C1=C(C=NC=C1O)C(=O)O", "cid": 34037, "name": "Compound_34037", "mw": 139.11 }, { "smiles": "C[N+](C)(C)CCCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[I-]", "cid": 34038, "name": "Compound_34038", "mw": 439.34 }, { "smiles": "CN1C[C@@H](C[C@]2([C@H]1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br", "cid": 34040, "name": "Compound_34040", "mw": 484.39 }, { "smiles": "CC(CCC1=CC2=C(C=C1)OCO2)N[NH3+].[Cl-]", "cid": 34041, "name": "Compound_34041", "mw": 244.72 }, { "smiles": "CC(CCC1=CC2=C(C=C1)OCO2)NN", "cid": 34042, "name": "Compound_34042", "mw": 208.26 }, { "smiles": "C#CCOCC1CCC(=O)O1", "cid": 34043, "name": "Compound_34043", "mw": 154.16 }, { "smiles": "C#CCOCC1CC(C(=O)O1)CC2=CC=CC=C2", "cid": 34044, "name": "Compound_34044", "mw": 244.29 }, { "smiles": "C#CCOCC1COC(=O)C1CC2=CC=C(C=C2)F", "cid": 34045, "name": "Compound_34045", "mw": 262.28 }, { "smiles": "CCCCCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Cl-]", "cid": 34046, "name": "Compound_34046", "mw": 448.05 }, { "smiles": "CC(C)NC1=CC=C(C=C1)CC(=O)O", "cid": 34048, "name": "Compound_34048", "mw": 193.25 }, { "smiles": "CCCCCCCOC(=O)C1=CC=C(C=C1)OP(=O)(O)O", "cid": 34049, "name": "Compound_34049", "mw": 316.29 }, { "smiles": "CCSCCOC(=O)C1=CN=CC=C1", "cid": 34050, "name": "Compound_34050", "mw": 211.29 }, { "smiles": "CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=C(CCC3)C=C2", "cid": 34051, "name": "Compound_34051", "mw": 297.42 }, { "smiles": "CC[N+](CC)(CC)CC1=CC=C(C=C1)C([CH])C([CH])C2=CC=CC=C2.[Cl-]", "cid": 34052, "name": "Compound_34052", "mw": 355.95 }, { "smiles": "CCOC(=O)NC(C)CC1=CC(=CC=C1)C(F)(F)F", "cid": 34054, "name": "Compound_34054", "mw": 275.27 }, { "smiles": "C1=CC(=CC=C1C=CC#N)[N+](=O)[O-]", "cid": 34056, "name": "Compound_34056", "mw": 174.16 }, { "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ga+3]", "cid": 34058, "name": "Compound_34058", "mw": 258.82 }, { "smiles": "CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)OC)OC", "cid": 34059, "name": "Compound_34059", "mw": 438.43 }, { "smiles": "CC(C)(C)[NH2+]CC(COC1=CC=CC2=C1CCCC2=O)O.[Cl-]", "cid": 34060, "name": "Compound_34060", "mw": 327.85 }, { "smiles": "CCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCC.[I-].[I-]", "cid": 34061, "name": "Compound_34061", "mw": 764.79 }, { "smiles": "CC(CC(=O)C1=CC=C(C=C1)F)[NH+]2CCCCC2.[Cl-]", "cid": 34062, "name": "Compound_34062", "mw": 285.79 }, { "smiles": "CC(CC(=O)C1=CC=C(C=C1)F)N2CCCCC2", "cid": 34063, "name": "Compound_34063", "mw": 249.33 }, { "smiles": "CC(CC(=O)C1=CC=C(C=C1)F)N2CCN(CC2)C3=CC=CC=C3.Cl.Cl", "cid": 34064, "name": "Compound_34064", "mw": 399.34 }, { "smiles": "CC(CC(=O)C1=CC=C(C=C1)F)N2CCN(CC2)C3=CC=CC=C3", "cid": 34065, "name": "Compound_34065", "mw": 326.41 }, { "smiles": "CC(C)C1=NCC(COC2=CC=CC=C21)O", "cid": 34066, "name": "Compound_34066", "mw": 219.28 }, { "smiles": "CC1=CC(=C2C(=C1)C(=NCC(CO2)O)C)C", "cid": 34067, "name": "Compound_34067", "mw": 219.28 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1(C2=CC=CC=C2C3=CC=CC=C31)O.[Cl-]", "cid": 34068, "name": "Compound_34068", "mw": 361.87 }, { "smiles": "CCCNC(=O)OCCN(CCC1=C(C(=CC=C1)OC)OC)CCOC(=O)NCCC", "cid": 34070, "name": "Compound_34070", "mw": 439.55 }, { "smiles": "C1=CC=C(C=C1)C(=O)OCC(=O)CCl", "cid": 34071, "name": "Compound_34071", "mw": 212.63 }, { "smiles": "CC(C)CC(C)C=O", "cid": 34072, "name": "Compound_34072", "mw": 114.19 }, { "smiles": "C[N+](C)(C)CCCC1=CC=CC=C1OC.[I-]", "cid": 34073, "name": "Compound_34073", "mw": 335.23 }, { "smiles": "C(C(Br)Br)Cl", "cid": 34075, "name": "Compound_34075", "mw": 222.31 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=C(C=C1C)[NH3+])C.[Cl-].[Cl-]", "cid": 34076, "name": "Compound_34076", "mw": 322.28 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1C)N)C", "cid": 34077, "name": "Compound_34077", "mw": 249.36 }, { "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(C)(C)C", "cid": 34078, "name": "Compound_34078", "mw": 312.45 }, { "smiles": "C[N+](C)(C)CCCC1=CC=C(C=C1)O.[I-]", "cid": 34079, "name": "Compound_34079", "mw": 321.2 }, { "smiles": "C1CC(C(C(C1)(COC(=O)C2=CN=CC=C2)COC(=O)C3=CN=CC=C3)O)(COC(=O)C4=CN=CC=C4)COC(=O)C5=CN=CC=C5", "cid": 34081, "name": "Compound_34081", "mw": 640.65 }, { "smiles": "COC1=CC=C(C=C1)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O", "cid": 34082, "name": "Compound_34082", "mw": 358.38 }, { "smiles": "CC(C)COC1=NC(=NC(=N1)N)N", "cid": 34083, "name": "Compound_34083", "mw": 183.22 }, { "smiles": "COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)N.C(C(C(=O)O)O)(C(=O)O)O", "cid": 34084, "name": "Compound_34084", "mw": 507.49 }, { "smiles": "CCC[C@@]1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O", "cid": 34085, "name": "Compound_34085", "mw": 316.49 }, { "smiles": "CCC1=C(N=CC=C1)C", "cid": 34087, "name": "Compound_34087", "mw": 121.18 }, { "smiles": "CCC1=C(C=NC=C1)C", "cid": 34088, "name": "Compound_34088", "mw": 121.18 }, { "smiles": "CCC1=NC=CC(=C1)C", "cid": 34089, "name": "Compound_34089", "mw": 121.18 }, { "smiles": "CC(C)C(C(=O)[O-])N.CC(C)C(C(=O)[O-])N.O.O.O.[Co+2]", "cid": 34090, "name": "Compound_34090", "mw": 345.26 }, { "smiles": "CC(=O)OC1(CCCCC1C[N+](C)(C)C(=O)CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)[N+](C)(C)CC4CCCCC4(C#N)OC(=O)C)C#N.[Br-].[Br-]", "cid": 34091, "name": "Compound_34091", "mw": 844.69 }, { "smiles": "C[N+](C)(CC1CCCCC1(C#N)OC(=O)C2=CC=CC=C2)C(=O)CC3=CC=C(C=C3)C4=CC=C(C=C4)CC(=O)[N+](C)(C)CC5CCCCC5(C#N)OC(=O)C6=CC=CC=C6.[Br-].[Br-]", "cid": 34093, "name": "Compound_34093", "mw": 968.83 }, { "smiles": "CC(=O)OC1CCCCC1C[N+](C)(C)C(=O)CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)[N+](C)(C)CC4CCCCC4OC(=O)C.[Br-].[Br-]", "cid": 34095, "name": "Compound_34095", "mw": 794.67 }, { "smiles": "C[N+](C)(CC1CCCCC1OC(=O)C2=CC=CC=C2)C(=O)CC3=CC=C(C=C3)C4=CC=C(C=C4)CC(=O)[N+](C)(C)CC5CCCCC5OC(=O)C6=CC=CC=C6.[Br-].[Br-]", "cid": 34097, "name": "Compound_34097", "mw": 918.81 }, { "smiles": "C[N+](C)(CC1CCCCC1(C#N)O)CC(=O)C2=CC=C(C=C2)C(=O)C[N+](C)(C)CC3CCCCC3(C#N)O.[Br-].[Br-]", "cid": 34099, "name": "Compound_34099", "mw": 684.51 }, { "smiles": "C[N+](C)(CC1CCCCC1(C#N)OC(=O)C2=CC=CC=C2)CC(=O)C3=CC=C(C=C3)C(=O)C[N+](C)(C)CC4CCCCC4(C#N)OC(=O)C5=CC=CC=C5.[Br-].[Br-]", "cid": 34101, "name": "Compound_34101", "mw": 892.73 }, { "smiles": "C[N+](C)(CC1CCCCC1OC(=O)C2=CC=CC=C2)CC(=O)C3=CC=C(C=C3)C(=O)C[N+](C)(C)CC4CCCCC4OC(=O)C5=CC=CC=C5.[Br-].[Br-]", "cid": 34103, "name": "Compound_34103", "mw": 842.71 }, { "smiles": "C[N+](C)(CCOC(=O)C1=CC=CC=C1)C[Si](C)(C)C.[I-]", "cid": 34105, "name": "Compound_34105", "mw": 407.37 }, { "smiles": "C[N+](C)(C)CCO[Si](C)(C)C.[I-]", "cid": 34107, "name": "Compound_34107", "mw": 303.26 }, { "smiles": "CC1=C(C(=CC=C1)C2=CC=CC=C2)C", "cid": 34109, "name": "Compound_34109", "mw": 182.27 }, { "smiles": "C1=CC(=C(C(=C1F)F)F)F.C1=C(C=C(C(=C1F)F)F)F.C1=C(C(=CC(=C1F)F)F)F", "cid": 34110, "name": "Compound_34110", "mw": 450.22 }, { "smiles": "C1CC[NH+](CC1)C2(CC[NH+](CC2)CCCN3C4=CC=CC=C4C=CC5=CC=CC=C53)C(=O)N.[Cl-].[Cl-]", "cid": 34111, "name": "Compound_34111", "mw": 517.55 }, { "smiles": "C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4C=CC5=CC=CC=C53)C(=O)N", "cid": 34112, "name": "Compound_34112", "mw": 444.62 }, { "smiles": "C[NH+](C)C1(CC[NH+](CC1)CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)C(=O)N.[Cl-].[Cl-]", "cid": 34113, "name": "Compound_34113", "mw": 477.48 }, { "smiles": "CN(C)C1(CCN(CC1)CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)C(=O)N", "cid": 34114, "name": "Compound_34114", "mw": 404.56 }, { "smiles": "CC1(C2=CC=CC=C2N(C3=CC=CC=C31)CCC[NH+]4CCC(CC4)(C(=O)N)[NH+](C)C)C.[Cl-].[Cl-]", "cid": 34115, "name": "Compound_34115", "mw": 493.52 }, { "smiles": "CC1(C2=CC=CC=C2N(C3=CC=CC=C31)CCCN4CCC(CC4)(C(=O)N)N(C)C)C", "cid": 34116, "name": "Compound_34116", "mw": 420.6 }, { "smiles": "CC1(C2=CC=CC=C2N(C3=CC=CC=C31)CCC[NH+]4CCC(CC4)[NH+]5CC[NH+](CC5)C)C.[Cl-].[Cl-].[Cl-]", "cid": 34117, "name": "Compound_34117", "mw": 542.04 }, { "smiles": "CC1(C2=CC=CC=C2N(C3=CC=CC=C31)CCCN4CCC(CC4)N5CCN(CC5)C)C", "cid": 34118, "name": "Compound_34118", "mw": 432.66 }, { "smiles": "CC(=O)OC1(CCCCC1C[N+](C)(C)CC(=O)C2=CC=C(C=C2)C(=O)C[N+](C)(C)CC3CCCCC3(C#N)OC(=O)C)C#N.[Br-].[Br-]", "cid": 34119, "name": "Compound_34119", "mw": 768.59 }, { "smiles": "C[N+](C)(CC1CCCCC1O)CC(=O)C2=CC=C(C=C2)C(=O)C[N+](C)(C)CC3CCCCC3O.[Br-].[Br-]", "cid": 34121, "name": "Compound_34121", "mw": 634.49 }, { "smiles": "CC(=O)NC1=CC=CC=C1OC(=S)C", "cid": 34123, "name": "Compound_34123", "mw": 209.27 }, { "smiles": "C=CCOC1=C(C=CC(=C1)Cl)C(=O)NCCN2CCOCC2", "cid": 34124, "name": "Compound_34124", "mw": 324.81 }, { "smiles": "CN1CCN(CC1)CCNC(=O)C2=C(C=C(C=C2)Cl)OCC=C", "cid": 34125, "name": "Compound_34125", "mw": 337.85 }, { "smiles": "C=CCOC1=C(C=CC(=C1)Cl)C(=O)NCCN2CCCC2", "cid": 34126, "name": "Compound_34126", "mw": 308.81 }, { "smiles": "C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+].[Na+]", "cid": 34127, "name": "Compound_34127", "mw": 514.45 }, { "smiles": "C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O", "cid": 34128, "name": "Compound_34128", "mw": 470.49 }, { "smiles": "C1CC[NH+](CC1)C2(CC[NH+](CC2)CCCN3C4=CC=CC=C4CCC5=C3C=C(C=C5)Cl)C(=O)N.[Cl-].[Cl-]", "cid": 34129, "name": "Compound_34129", "mw": 554.01 }, { "smiles": "CC1(C2=CC=CC=C2N(C3=CC=CC=C31)CCC[NH+]4CCC(CC4)(C(=O)N)[NH+]5CCCCC5)C.[Cl-].[Cl-]", "cid": 34130, "name": "Compound_34130", "mw": 533.59 }, { "smiles": "CC1(C2=CC=CC=C2N(C3=CC=CC=C31)CCCN4CCC(CC4)(C(=O)N)N5CCCCC5)C", "cid": 34131, "name": "Compound_34131", "mw": 460.67 }, { "smiles": "CC1=CC=CC=C1OCC(COC(=O)C2=CN=CC=C2)O", "cid": 34132, "name": "Compound_34132", "mw": 287.31 }, { "smiles": "CCCCCCCCCCCCC(C1=CC=CC=C1)Cl", "cid": 34133, "name": "Compound_34133", "mw": 294.91 }, { "smiles": "CCC=CCCC=CCO", "cid": 34134, "name": "Compound_34134", "mw": 140.23 }, { "smiles": "CC(COC(=O)C1=CC=CC=C1OC)[NH2+]C2CCCCC2.[Cl-]", "cid": 34136, "name": "Compound_34136", "mw": 327.85 }, { "smiles": "CC(COC(=O)C1=CC=CC=C1OC)NC2CCCCC2", "cid": 34137, "name": "Compound_34137", "mw": 291.39 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)OCC(C)[NH2+]C2CCCCC2.[Cl-]", "cid": 34138, "name": "Compound_34138", "mw": 341.88 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)OCC(C)NC2CCCCC2", "cid": 34139, "name": "Compound_34139", "mw": 305.42 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)OC2=C(C=C(C=C2)Cl)Cl", "cid": 34140, "name": "Compound_34140", "mw": 307.99 }, { "smiles": "CCC(C)(C)CC1=CC=CC=C1", "cid": 34141, "name": "Compound_34141", "mw": 162.28 }, { "smiles": "CC1=C(C2=C(O1)C=CC(=C2)OC)CC[NH3+].[Cl-]", "cid": 34142, "name": "Compound_34142", "mw": 241.72 }, { "smiles": "CC1=C(C2=C(O1)C=CC(=C2)OC)CCN", "cid": 34143, "name": "Compound_34143", "mw": 205.26 }, { "smiles": "COC1=C(C=C2C(=C1)C=CO2)CC[NH3+].[Cl-]", "cid": 34144, "name": "Compound_34144", "mw": 227.69 }, { "smiles": "COC1=C(C=C2C(=C1)C=CO2)CCN", "cid": 34145, "name": "Compound_34145", "mw": 191.23 }, { "smiles": "CCC(=C(C)C(=O)O)C(=O)O", "cid": 34146, "name": "Compound_34146", "mw": 158.15 }, { "smiles": "CCC1=CC=C(C=C1)C=C.CCC1=CC(=CC=C1)C=C.CCC1=CC=CC=C1C=C", "cid": 34147, "name": "Compound_34147", "mw": 396.62 }, { "smiles": "CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3", "cid": 34148, "name": "Compound_34148", "mw": 368.37 }, { "smiles": "CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C", "cid": 34149, "name": "Compound_34149", "mw": 410.45 }, { "smiles": "C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4(C5CCC6[C@]7([C@]5(C[C@]4(C3CN2C1)O)O[C@@]6([C@@H](CC7)OC(=O)C)O)C)O)O)O)(C)O", "cid": 34150, "name": "Compound_34150", "mw": 551.68 }, { "smiles": "CC12C(NC(=O)N1)(NC(=O)N2)C", "cid": 34151, "name": "Compound_34151", "mw": 170.17 }, { "smiles": "C1=CC=C(C=C1)SC(=O)C2=CC3=CC=CC=C3C=C2", "cid": 34152, "name": "Compound_34152", "mw": 264.35 }, { "smiles": "CC1=CC(=C(C=C1)C(C)C)OCC2=NCC[NH2+]2.[Cl-]", "cid": 34153, "name": "Compound_34153", "mw": 268.79 }, { "smiles": "CC1=CC(=C(C=C1)C(C)C)OCC2=NCCN2", "cid": 34154, "name": "Compound_34154", "mw": 232.33 }, { "smiles": "CC(=O)OC1CCCCC1C[N+](C)(C)CC(=O)C2=CC=C(C=C2)C(=O)C[N+](C)(C)CC3CCCCC3OC(=O)C.[Br-].[Br-]", "cid": 34155, "name": "Compound_34155", "mw": 718.57 }, { "smiles": "CC1(C2=CC=CC=C2N(C3=CC=CC=C31)CCCN4CCC(CC4)N5CCCC5)C", "cid": 34158, "name": "Compound_34158", "mw": 403.61 }, { "smiles": "CN(C)C1(CCN(CC1)CCCN2C3=C(C=CC4=CC=CC=C42)C=C(C=C3)Cl)C(=O)N", "cid": 34160, "name": "Compound_34160", "mw": 439.0 }, { "smiles": "CC(CN1CCC(CC1)(C(=O)N)N2CCCCC2)CN3C4=CC=CC=C4C(C5=CC=CC=C53)(C)C", "cid": 34162, "name": "Compound_34162", "mw": 474.69 }, { "smiles": "CC(=O)SC1=CC=C(C=C1)Br", "cid": 34163, "name": "Compound_34163", "mw": 231.11 }, { "smiles": "C1=CC=C(C=C1)C(=O)SC2=CC=C(C=C2)Br", "cid": 34164, "name": "Compound_34164", "mw": 293.18 }, { "smiles": "C1=CC=C(C=C1)SC(=O)C2=CC=C(C=C2)Cl", "cid": 34165, "name": "Compound_34165", "mw": 248.73 }, { "smiles": "CC1=CC=C(C=C1)SC(=O)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 34166, "name": "Compound_34166", "mw": 273.31 }, { "smiles": "CCOC(=O)C1=CCCN(C1)C", "cid": 34167, "name": "Compound_34167", "mw": 169.22 }, { "smiles": "CCNC1=CC(=[NH+]CC)SS1.[I-]", "cid": 34168, "name": "Compound_34168", "mw": 316.23 }, { "smiles": "CCNC1=CC(=NCC)SS1", "cid": 34169, "name": "Compound_34169", "mw": 188.32 }, { "smiles": "CCC1=CC=CC=C1C(=O)O", "cid": 34170, "name": "Compound_34170", "mw": 150.18 }, { "smiles": "CCCC1(CCN(C1)CCCC2(OCCO2)C3=CC=CC=C3)C4=CC(=CC=C4)OC", "cid": 34172, "name": "Compound_34172", "mw": 409.57 }, { "smiles": "CCCC1(CCN(C1)CCCC(=O)C2=CC=CC=C2)C3=CC(=CC=C3)OC", "cid": 34173, "name": "Compound_34173", "mw": 365.52 }, { "smiles": "CC1=CC=C(C=C1)N=NC2=CC=C(C=C2)NC", "cid": 34174, "name": "Compound_34174", "mw": 225.3 }, { "smiles": "C1=CSC(=C1)C=C(C#N)C#N", "cid": 34175, "name": "Compound_34175", "mw": 160.2 }, { "smiles": "CN(C)CC1C2=CC=CC=C2C(O1)C3=CC=CC=C3", "cid": 34176, "name": "Compound_34176", "mw": 253.34 }, { "smiles": "C1=CC(=C(C=C1Br)O)Br", "cid": 34177, "name": "Compound_34177", "mw": 251.9 }, { "smiles": "CN(C)C(=O)NC1=CC(=CC=C1)OC", "cid": 34178, "name": "Compound_34178", "mw": 194.23 }, { "smiles": "C1=CC(=CC(=C1)CN=C=S)CN=C=S", "cid": 34179, "name": "Compound_34179", "mw": 220.32 }, { "smiles": "CCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O", "cid": 34180, "name": "Compound_34180", "mw": 286.41 }, { "smiles": "C1=CC=C(C=C1)OC(=O)NCCSC(=O)OC2=CC=CC=C2", "cid": 34181, "name": "Compound_34181", "mw": 317.37 }, { "smiles": "CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(C)O)C)C(C)O", "cid": 34183, "name": "Compound_34183", "mw": 772.88 }, { "smiles": "C1C[NH2+]C2=C1C=CC(=C2)[NH3+].[Cl-].[Cl-]", "cid": 34184, "name": "Compound_34184", "mw": 207.1 }, { "smiles": "C1CNC2=C1C=CC(=C2)N", "cid": 34185, "name": "Compound_34185", "mw": 134.18 }, { "smiles": "CC(C)(C(C(=O)O)N)S.CC(C)(C(C(=O)O)N)S.[Hg]", "cid": 34186, "name": "Compound_34186", "mw": 499.02 }, { "smiles": "C(CN([N+](=O)[O-])Cl)N([N+](=O)[O-])Cl", "cid": 34187, "name": "Compound_34187", "mw": 218.98 }, { "smiles": "CCCCC1(C(=O)N(C(=O)N(C1=O)C)C)CC", "cid": 34188, "name": "Compound_34188", "mw": 240.3 }, { "smiles": "CCCC(C)C1(C(=O)N(C(=O)N(C1=O)C)C)CC", "cid": 34189, "name": "Compound_34189", "mw": 254.33 }, { "smiles": "CS(=O)CCCCCCCCCCS(=O)C", "cid": 34190, "name": "Compound_34190", "mw": 266.47 }, { "smiles": "B1(NC2=CC=CC=C2O1)C3=CC=CC=C3", "cid": 34191, "name": "Compound_34191", "mw": 195.03 }, { "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "cid": 34192, "name": "Compound_34192", "mw": 257.79 }, { "smiles": "CC1CCCC2C1CCCC2", "cid": 34193, "name": "Compound_34193", "mw": 152.28 }, { "smiles": "C1=CC(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])Cl)[N+](=O)[O-].C1=CC(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Cl.C1=C(C=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])Cl)[N+](=O)[O-]", "cid": 34194, "name": "Compound_34194", "mw": 742.65 }, { "smiles": "C1=CC(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])Cl)[N+](=O)[O-]", "cid": 34195, "name": "Compound_34195", "mw": 247.55 }, { "smiles": "C1=CC(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Cl", "cid": 34196, "name": "Compound_34196", "mw": 247.55 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])Cl)[N+](=O)[O-]", "cid": 34197, "name": "Compound_34197", "mw": 247.55 }, { "smiles": "C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4C=CC5=C3C=C(C=C5)Cl)C(=O)N", "cid": 34199, "name": "Compound_34199", "mw": 479.07 }, { "smiles": "C1=CC=C(C=C1)C(=O)N2C3=CC=CC=C3C(=O)C2=O", "cid": 34200, "name": "Compound_34200", "mw": 251.24 }, { "smiles": "CCNC1=NC2=CC=CC=C2S1", "cid": 34201, "name": "Compound_34201", "mw": 178.26 }, { "smiles": "CC(C)CNC1=NC2=CC=CC=C2O1", "cid": 34202, "name": "Compound_34202", "mw": 190.25 }, { "smiles": "CCCCC(CC)N", "cid": 34203, "name": "Compound_34203", "mw": 115.22 }, { "smiles": "CC(C)CCC(C)N", "cid": 34204, "name": "Compound_34204", "mw": 115.22 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OCC(C(C(C(COS(=O)(=O)C2=CC=C(C=C2)C)O)O)O)O", "cid": 34205, "name": "Compound_34205", "mw": 490.55 }, { "smiles": "C1CC2=CC=CC=C2CN(CC3=CC=CC=C31)CCCl", "cid": 34206, "name": "Compound_34206", "mw": 285.82 }, { "smiles": "C1CC2=CC=CC=C2CN(CC3=CC=CC=C31)CCCO", "cid": 34207, "name": "Compound_34207", "mw": 281.4 }, { "smiles": "C1CC2=CC=CC=C2CN(CC3=CC=CC=C31)CCO", "cid": 34208, "name": "Compound_34208", "mw": 267.37 }, { "smiles": "CC(=O)NC1=CC=CC2=C1CC3=CC=CC=C32", "cid": 34209, "name": "Compound_34209", "mw": 223.27 }, { "smiles": "CC(=O)NC1=CC=CC2=C1C3=CC=CC=C3C2", "cid": 34210, "name": "Compound_34210", "mw": 223.27 }, { "smiles": "COC1=CC=CC=C1C=CC(=O)C2=C(C=CC(=C2)Cl)OCC(=O)O", "cid": 34213, "name": "Compound_34213", "mw": 346.77 }, { "smiles": "CC(=O)C1CC(OC1=O)COCC#C", "cid": 34214, "name": "Compound_34214", "mw": 196.2 }, { "smiles": "C#CCOCC1CC(C(=O)O1)C(=O)C2=CC=CC=C2", "cid": 34215, "name": "Compound_34215", "mw": 258.27 }, { "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC=C4)C)C", "cid": 34216, "name": "Compound_34216", "mw": 370.67 }, { "smiles": "C(#N)C1=C(C(=C(C(=C1Cl)C#N)Cl)Cl)O", "cid": 34217, "name": "Compound_34217", "mw": 247.47 }, { "smiles": "CCCCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O", "cid": 34219, "name": "Compound_34219", "mw": 354.56 }, { "smiles": "CC(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)O", "cid": 34221, "name": "Compound_34221", "mw": 250.32 }, { "smiles": "CC1=C2C(=CC=C1)C(=CC=N2)C", "cid": 34222, "name": "Compound_34222", "mw": 157.22 }, { "smiles": "CC1=C(C(=CC=C1)C=O)C", "cid": 34224, "name": "Compound_34224", "mw": 134.18 }, { "smiles": "CC1=CC(=CC(=C1)C=O)C", "cid": 34225, "name": "Compound_34225", "mw": 134.18 }, { "smiles": "CC1=CC(=CC=C1)NCC#N", "cid": 34226, "name": "Compound_34226", "mw": 146.19 }, { "smiles": "COC1=CC=CC=C1NCC#N", "cid": 34227, "name": "Compound_34227", "mw": 162.19 }, { "smiles": "C1=CN=CC=C1CC(=O)O", "cid": 34228, "name": "Compound_34228", "mw": 137.14 }, { "smiles": "C(CCl)SCC(C(=O)O)N", "cid": 34229, "name": "Compound_34229", "mw": 183.66 }, { "smiles": "C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)(C)[C@H]4CC[C@@](O4)(C)[C@H]5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC", "cid": 34230, "name": "Compound_34230", "mw": 724.97 }, { "smiles": "C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O", "cid": 34231, "name": "Compound_34231", "mw": 669.55 }, { "smiles": "CC1=C2C=CC3=C4C2=C(C=C1)C=CC4=CC=C5C3=CC=C5", "cid": 34232, "name": "Compound_34232", "mw": 266.34 }, { "smiles": "CC12CCCC(O1)(OC2)C", "cid": 34235, "name": "Compound_34235", "mw": 142.2 }, { "smiles": "C1=C(SN=C1)C=NO", "cid": 34236, "name": "Compound_34236", "mw": 128.16 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)O)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+].[Cu].[Cu]", "cid": 34237, "name": "Compound_34237", "mw": 1091.86 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)O)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O", "cid": 34238, "name": "Compound_34238", "mw": 876.84 }, { "smiles": "C1=CC(=C(C=C1OC2=CC(=C(C=C2)N)Cl)Cl)N", "cid": 34239, "name": "Compound_34239", "mw": 269.13 }, { "smiles": "COC1=CC=C(C=C1)C=CC#N", "cid": 34240, "name": "Compound_34240", "mw": 159.19 }, { "smiles": "COC1=CC=CC(=C1)C=CC#N", "cid": 34241, "name": "Compound_34241", "mw": 159.19 }, { "smiles": "CC1=CC=C(C=C1)C=CC#N", "cid": 34242, "name": "Compound_34242", "mw": 143.19 }, { "smiles": "C1=CC(=CC=C1C=CC#N)Cl", "cid": 34243, "name": "Compound_34243", "mw": 163.61 }, { "smiles": "CC(C)N(C(C)C)C(=O)OC1=CC=CC(=C1)C(C)(C)C", "cid": 34244, "name": "Compound_34244", "mw": 277.41 }, { "smiles": "CCCCCN(CCCCC)C(=O)OC1=CC=CC(=C1)C(C)(C)C", "cid": 34245, "name": "Compound_34245", "mw": 333.52 }, { "smiles": "CCCCCCN(CCCCCC)C(=O)OC1=CC=CC(=C1)C(C)(C)C", "cid": 34246, "name": "Compound_34246", "mw": 361.57 }, { "smiles": "CC(=O)NCCC1=CSC2=C1C=C(C=C2)OC", "cid": 34247, "name": "Compound_34247", "mw": 249.33 }, { "smiles": "C[NH+](C)CCC1=CSC2=C1C=C(C=C2)O.[Cl-]", "cid": 34248, "name": "Compound_34248", "mw": 257.79 }, { "smiles": "CN(C)CCC1=CSC2=C1C=C(C=C2)O", "cid": 34249, "name": "Compound_34249", "mw": 221.32 }, { "smiles": "C[NH+](C)CCC1=CSC2=C1C=C(C=C2)OC.[Cl-]", "cid": 34250, "name": "Compound_34250", "mw": 271.81 }, { "smiles": "CN(C)CCC1=CSC2=C1C=C(C=C2)OC", "cid": 34251, "name": "Compound_34251", "mw": 235.35 }, { "smiles": "C1CNC(N1)C(C(F)(F)F)(F)F", "cid": 34252, "name": "Compound_34252", "mw": 190.11 }, { "smiles": "CCNC1=CN(N=C1)C2=NC3=CC=CC=C3S2", "cid": 34253, "name": "Compound_34253", "mw": 244.32 }, { "smiles": "C=CC1=C(C=CC=C1Cl)Cl", "cid": 34254, "name": "Compound_34254", "mw": 173.04 }, { "smiles": "CCCC(=O)C[N+](C)(C)C.[I-]", "cid": 34255, "name": "Compound_34255", "mw": 271.14 }, { "smiles": "CCCCCC(C)CC(C)CC(C)C(=O)O", "cid": 34257, "name": "Compound_34257", "mw": 228.38 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CCBr)CCBr.[Br-]", "cid": 34258, "name": "Compound_34258", "mw": 401.97 }, { "smiles": "C1=CC=C(C=C1)CN(CCBr)CCBr", "cid": 34259, "name": "Compound_34259", "mw": 321.06 }, { "smiles": "CCCCC(CC)C(=O)OCC(C)(C)COC(=O)C(CC)CCCC", "cid": 34260, "name": "Compound_34260", "mw": 356.55 }, { "smiles": "C1=CC(=C(C(=C1)Br)Br)O.C1=CC(=C(C(=C1)Br)O)Br.C1=CC(=C(C=C1O)Br)Br.C1=CC(=C(C=C1Br)Br)O.C1=C(C=C(C=C1Br)Br)O", "cid": 34263, "name": "Compound_34263", "mw": 1259.53 }, { "smiles": "C1=CC(=C(C(=C1)Br)Br)O", "cid": 34264, "name": "Compound_34264", "mw": 251.9 }, { "smiles": "CCCCCCCCCCCl.CCCCCCCCC(C)Cl.CCCCCCCC(CC)Cl", "cid": 34265, "name": "Compound_34265", "mw": 530.19 }, { "smiles": "CCCCCCCCC(C)Cl", "cid": 34266, "name": "Compound_34266", "mw": 176.73 }, { "smiles": "CCCCCCCCCCCCCl.CCCCCCCCCCC(C)Cl.CCCCCCCCCC(CC)Cl", "cid": 34267, "name": "Compound_34267", "mw": 614.36 }, { "smiles": "CCCCCCCCCC(CC)Cl", "cid": 34268, "name": "Compound_34268", "mw": 204.78 }, { "smiles": "CCCCCC(=O)N(CC(C)C)CC(C)C", "cid": 34269, "name": "Compound_34269", "mw": 227.39 }, { "smiles": "COP(=S)([O-])OC.[K+]", "cid": 34270, "name": "Compound_34270", "mw": 180.21 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 34271, "name": "Compound_34271", "mw": 256.26 }, { "smiles": "C1=CC=C(C=C1)CCCON=O", "cid": 34272, "name": "Compound_34272", "mw": 165.19 }, { "smiles": "CCCCCCN(C)N=O", "cid": 34273, "name": "Compound_34273", "mw": 144.22 }, { "smiles": "C=CCONC1=NC2=C(C=C(C=C2)Cl)C(=NC1)C3=CC=CC=C3Cl", "cid": 34274, "name": "Compound_34274", "mw": 360.24 }, { "smiles": "C12C3C(C(C1=O)C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 34275, "name": "Compound_34275", "mw": 394.9 }, { "smiles": "C12C3C(C(C1O)C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 34276, "name": "Compound_34276", "mw": 396.91 }, { "smiles": "CC(CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C", "cid": 34277, "name": "Compound_34277", "mw": 418.62 }, { "smiles": "C1CC[NH+](CC1)CCNC(=O)OCCC2=CC=CC=C2.[Cl-]", "cid": 34278, "name": "Compound_34278", "mw": 312.84 }, { "smiles": "C1CCN(CC1)CCNC(=O)OCCC2=CC=CC=C2", "cid": 34279, "name": "Compound_34279", "mw": 276.38 }, { "smiles": "COC(=O)NC1=NC2=CC=CC=C2N1C(=O)NCCCCCC#N", "cid": 34280, "name": "Compound_34280", "mw": 329.36 }, { "smiles": "CC1=CC(=C(O1)C)C(=O)NC2=CC=CC=C2", "cid": 34281, "name": "Compound_34281", "mw": 215.25 }, { "smiles": "CCCCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=N2)OCC4=CC=CC=C4", "cid": 34282, "name": "Compound_34282", "mw": 400.48 }, { "smiles": "C=CC(=CCl)Cl", "cid": 34284, "name": "Compound_34284", "mw": 122.98 }, { "smiles": "C(=C/Cl)\\C=C\\Cl", "cid": 34285, "name": "Compound_34285", "mw": 122.98 }, { "smiles": "CC1=C(C=CO1)S", "cid": 34286, "name": "Compound_34286", "mw": 114.17 }, { "smiles": "CN(C)C1=CC=CC(=C1)C=O", "cid": 34288, "name": "Compound_34288", "mw": 149.19 }, { "smiles": "CN(C)C1=CC=CC=C1C=O", "cid": 34289, "name": "Compound_34289", "mw": 149.19 }, { "smiles": "CC1=CCC2CC1(C2(C)C)S", "cid": 34290, "name": "Compound_34290", "mw": 168.31 }, { "smiles": "C1=CC=C2C(=C1)C=C3C4=CC=CC(=O)C4=CC5=C3C2=CC=C5", "cid": 34291, "name": "Compound_34291", "mw": 280.33 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C(C(C5=CC=CC(=C54)C=C3)O)O", "cid": 34292, "name": "Compound_34292", "mw": 286.33 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C(C(C5=CC=C4)O)O", "cid": 34293, "name": "Compound_34293", "mw": 286.33 }, { "smiles": "CC1=C(SC=C1)C.CC1=CC(=CS1)C", "cid": 34294, "name": "Compound_34294", "mw": 224.39 }, { "smiles": "CC1=C(SC=C1)C", "cid": 34295, "name": "Compound_34295", "mw": 112.2 }, { "smiles": "CC1=CC(=CS1)C", "cid": 34296, "name": "Compound_34296", "mw": 112.2 }, { "smiles": "C[C@H]1CC[C@@H](OC1C(C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC", "cid": 34298, "name": "Compound_34298", "mw": 724.97 }, { "smiles": "CC1CC(C2C1CCC2)C(=O)O", "cid": 34299, "name": "Compound_34299", "mw": 168.24 }, { "smiles": "CCNC(CC(=O)OC)C(=O)O", "cid": 34300, "name": "Compound_34300", "mw": 175.18 }, { "smiles": "CCNC(CC(=O)N(CC)CC)C(=O)O", "cid": 34301, "name": "Compound_34301", "mw": 216.28 }, { "smiles": "CCN(CC)C(=O)CC(C(=O)O)NCCC1=CC=CC=C1", "cid": 34302, "name": "Compound_34302", "mw": 292.38 }, { "smiles": "CCCCCC1=CC(=C(C=C1)O)CCCCC", "cid": 34303, "name": "Compound_34303", "mw": 234.38 }, { "smiles": "C1=CC=C(C=C1)OC2=C(C(=CC=C2)Cl)Cl", "cid": 34304, "name": "Compound_34304", "mw": 239.1 }, { "smiles": "CC(C)CCCCCOC(=O)CS", "cid": 34306, "name": "Compound_34306", "mw": 204.34 }, { "smiles": "CCCCCCCCCC1=CC(=CC=C1)OCC", "cid": 34307, "name": "Compound_34307", "mw": 248.41 }, { "smiles": "C1=C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 34308, "name": "Compound_34308", "mw": 335.27 }, { "smiles": "CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2", "cid": 34309, "name": "Compound_34309", "mw": 327.38 }, { "smiles": "CC1[C@@H]2C(C[C@@H](O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)OC(O2)C8=CC=CC=C8", "cid": 34310, "name": "Compound_34310", "mw": 622.76 }, { "smiles": "CC1[C@@H]2C(C[C@@H](O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)OC(O2)(C)C8=CC=CC=C8", "cid": 34311, "name": "Compound_34311", "mw": 636.78 }, { "smiles": "C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N", "cid": 34312, "name": "Compound_34312", "mw": 252.27 }, { "smiles": "CC1=C(OC(=C1C(=O)NC2=CC=CC=C2)C)C", "cid": 34313, "name": "Compound_34313", "mw": 229.28 }, { "smiles": "C[NH+](C)C1=CC=CC2=NC3=C(C=C21)C(=CC=C3)[N+](=O)[O-].[Cl-]", "cid": 34314, "name": "Compound_34314", "mw": 303.75 }, { "smiles": "CN(C)C1=CC=CC2=NC3=C(C=C21)C(=CC=C3)[N+](=O)[O-]", "cid": 34315, "name": "Compound_34315", "mw": 267.29 }, { "smiles": "C1CN(CCN1CCC(=O)N2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO.Cl.Cl", "cid": 34316, "name": "Compound_34316", "mw": 490.88 }, { "smiles": "C1CN(CCN1CCC(=O)N2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO", "cid": 34317, "name": "Compound_34317", "mw": 417.96 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=CC2=NOC(=N2)N", "cid": 34318, "name": "Compound_34318", "mw": 222.16 }, { "smiles": "CNCC(C1=CNC2=CC=CC=C21)O", "cid": 34319, "name": "Compound_34319", "mw": 190.25 }, { "smiles": "CCCCCCCCC=CC", "cid": 34320, "name": "Compound_34320", "mw": 154.3 }, { "smiles": "C1=CC2=C3C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C=CC4=C(C=C(C1=C43)[N+](=O)[O-])[N+](=O)[O-]", "cid": 34321, "name": "Compound_34321", "mw": 382.24 }, { "smiles": "C1=CC(=C(C(=C1)Br)Br)Br.C1=CC(=C(C=C1Br)Br)Br.C1=C(C=C(C=C1Br)Br)Br", "cid": 34325, "name": "Compound_34325", "mw": 944.41 }, { "smiles": "C1CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2", "cid": 34327, "name": "Compound_34327", "mw": 204.27 }, { "smiles": "C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 34328, "name": "Compound_34328", "mw": 424.54 }, { "smiles": "CN(C(=O)OC1=CC=CC2=CC=CC=C21)P(=S)(OC)OC", "cid": 34329, "name": "Compound_34329", "mw": 325.33 }, { "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)N(C)P(=S)(OC)OC", "cid": 34330, "name": "Compound_34330", "mw": 317.35 }, { "smiles": "CCOP(=S)(N(C)C(=O)OC1=CC=CC(=C1)C(C)C)OCC", "cid": 34331, "name": "Compound_34331", "mw": 345.4 }, { "smiles": "CC(C)OC1=CC=CC=C1OC(=O)N(C)P(=S)(OC)OC", "cid": 34332, "name": "Compound_34332", "mw": 333.35 }, { "smiles": "CCOP(=S)(N(C)C(=O)OC1=CC=CC=C1OC(C)C)OCC", "cid": 34333, "name": "Compound_34333", "mw": 361.4 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)P(=S)(OC)OC)C", "cid": 34334, "name": "Compound_34334", "mw": 345.36 }, { "smiles": "CC1CC(=O)C(=C1C)C", "cid": 34335, "name": "Compound_34335", "mw": 124.18 }, { "smiles": "CC1=C(OC=C1)C.CC1=CC=C(O1)C.CC1=CC(=CO1)C.CC1=COC=C1C", "cid": 34336, "name": "Compound_34336", "mw": 384.52 }, { "smiles": "CC1=C(OC=C1)C", "cid": 34337, "name": "Compound_34337", "mw": 96.13 }, { "smiles": "CC1=COC=C1C", "cid": 34338, "name": "Compound_34338", "mw": 96.13 }, { "smiles": "C1=CC=C2C(=C1)C3=C(N2)C(=C(C=C3)Cl)Cl", "cid": 34339, "name": "Compound_34339", "mw": 236.1 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC(=C2)C#N", "cid": 34340, "name": "Compound_34340", "mw": 179.22 }, { "smiles": "C1=CC=C2C=C3C=C(C=CC3=CC2=C1)C#N", "cid": 34341, "name": "Compound_34341", "mw": 203.24 }, { "smiles": "CC1=C(C(=C(C=C1)Br)Br)C", "cid": 34343, "name": "Compound_34343", "mw": 263.96 }, { "smiles": "CC1=C(C(=C(C=C1)Br)C)Br", "cid": 34344, "name": "Compound_34344", "mw": 263.96 }, { "smiles": "CC1=CC(=C(C(=C1)Br)Br)C", "cid": 34345, "name": "Compound_34345", "mw": 263.96 }, { "smiles": "CC1=CC(=CC(=C1C)Br)Br", "cid": 34346, "name": "Compound_34346", "mw": 263.96 }, { "smiles": "CC1=CC(=C(C=C1C)Br)Br", "cid": 34347, "name": "Compound_34347", "mw": 263.96 }, { "smiles": "C1CCC[NH+](CC1)C2CSSC2.C(=O)(C(=O)[O-])O", "cid": 34349, "name": "Compound_34349", "mw": 293.41 }, { "smiles": "C1CCCN(CC1)C2CSSC2", "cid": 34350, "name": "Compound_34350", "mw": 203.38 }, { "smiles": "CN1C(=O)C2=C(C1=O)CCCC2", "cid": 34357, "name": "Compound_34357", "mw": 165.19 }, { "smiles": "CC1=CC(=CC=C1)N=NC2=CC=CC=C2C", "cid": 34358, "name": "Compound_34358", "mw": 210.28 }, { "smiles": "C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)NN", "cid": 34359, "name": "Compound_34359", "mw": 226.23 }, { "smiles": "C1=CC(=CC=C1OC2=CC=C(C=C2)I)I", "cid": 34360, "name": "Compound_34360", "mw": 422.0 }, { "smiles": "CC(=O)C1=CC=C(C=C1)N[C@H]2C(C([C@H](CO2)O)O)O", "cid": 34361, "name": "Compound_34361", "mw": 267.28 }, { "smiles": "C[NH+](C)CCCN1C2=C(C=C(C=C2)Cl)C(=O)C3=C1N=CC=C3.[Cl-]", "cid": 34363, "name": "Compound_34363", "mw": 352.27 }, { "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)Cl)C(=O)C3=C1N=CC=C3", "cid": 34364, "name": "Compound_34364", "mw": 315.8 }, { "smiles": "C1CCN=C(NC1)N[N+](=O)[O-]", "cid": 34366, "name": "Compound_34366", "mw": 158.16 }, { "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)Cl", "cid": 34367, "name": "Compound_34367", "mw": 258.7 }, { "smiles": "CCCCCCCCCC1CC(=O)OC1=O", "cid": 34369, "name": "Compound_34369", "mw": 226.32 }, { "smiles": "CCCCCCC1=NCCN1", "cid": 34370, "name": "Compound_34370", "mw": 154.26 }, { "smiles": "CC1C2CCC(C2)C1CN(C)C(=O)C3=CC=C(C=C3)Cl", "cid": 34371, "name": "Compound_34371", "mw": 291.82 }, { "smiles": "CCCC[NH2+]CC1C2CCC(C1=O)(C2(C)C)C.[Cl-]", "cid": 34372, "name": "Compound_34372", "mw": 273.85 }, { "smiles": "CCCCNCC1C2CCC(C1=O)(C2(C)C)C", "cid": 34373, "name": "Compound_34373", "mw": 237.39 }, { "smiles": "CCC[NH2+]CC1C2CCC(C1=O)(C2(C)C)C.[Cl-]", "cid": 34374, "name": "Compound_34374", "mw": 259.82 }, { "smiles": "CCCNCC1C2CCC(C1=O)(C2(C)C)C", "cid": 34375, "name": "Compound_34375", "mw": 223.36 }, { "smiles": "CC[NH+](CC)CC1C2CCC(C1=O)(C2(C)C)C.[Cl-]", "cid": 34376, "name": "Compound_34376", "mw": 273.85 }, { "smiles": "CCN(CC)CC1C2CCC(C1=O)(C2(C)C)C", "cid": 34377, "name": "Compound_34377", "mw": 237.39 }, { "smiles": "CC1(CCC([C@@]23C1[C@@H](C([C@@]45C2CC[C@H](C4O)C(=C)C5=O)(OC3)O)O)O)C", "cid": 34378, "name": "Compound_34378", "mw": 364.44 }, { "smiles": "C[N+](C)(CC1CCCCC1O)C(=O)CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)[N+](C)(C)CC4CCCCC4O.[Br-].[Br-]", "cid": 34379, "name": "Compound_34379", "mw": 710.59 }, { "smiles": "C(C(C(Cl)(Cl)Cl)(F)F)(C(F)(F)F)(F)F", "cid": 34382, "name": "Compound_34382", "mw": 287.39 }, { "smiles": "C(C(C(F)(F)Cl)(F)Cl)(C(F)(F)Cl)(F)F", "cid": 34383, "name": "Compound_34383", "mw": 287.39 }, { "smiles": "C(C(C(F)(F)Cl)(F)Cl)(C(F)(F)F)(F)Cl", "cid": 34384, "name": "Compound_34384", "mw": 287.39 }, { "smiles": "C1=C2C=C(C=C(C2=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 34385, "name": "Compound_34385", "mw": 308.16 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=C(C=CC4=C3N=CC=C4)[N+](=O)[O-]", "cid": 34386, "name": "Compound_34386", "mw": 370.36 }, { "smiles": "COC1=CC=C(C=C1)C=CC(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34388, "name": "Compound_34388", "mw": 350.33 }, { "smiles": "COC1=CC=CC=C1C=CC(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34389, "name": "Compound_34389", "mw": 350.33 }, { "smiles": "CCOC1=CC=CC(=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34390, "name": "Compound_34390", "mw": 338.32 }, { "smiles": "CCOC1=CC=CC=C1C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34391, "name": "Compound_34391", "mw": 338.32 }, { "smiles": "C1=CC2=C(C(=C(C=C2)[N+](=O)[O-])OC(=O)C=CC3=CC=C(C=C3)Cl)N=C1", "cid": 34396, "name": "Compound_34396", "mw": 354.75 }, { "smiles": "C1=CC2=C(C(=C(C=C2)[N+](=O)[O-])OC(=O)C=CC3=CC(=C(C=C3)Cl)Cl)N=C1", "cid": 34397, "name": "Compound_34397", "mw": 389.19 }, { "smiles": "COC1=CC=CC(=C1)C=CC(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34398, "name": "Compound_34398", "mw": 350.33 }, { "smiles": "COC1=CC=CC(=C1OC)C=CC(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34399, "name": "Compound_34399", "mw": 380.36 }, { "smiles": "CC(=CC1=CC(=CC=C1)Cl)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34401, "name": "Compound_34401", "mw": 368.78 }, { "smiles": "CC(=CC1=CC=CC=C1[N+](=O)[O-])C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34404, "name": "Compound_34404", "mw": 379.33 }, { "smiles": "CC(=CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34405, "name": "Compound_34405", "mw": 379.33 }, { "smiles": "CC(=CC1=CC=CC=C1OC)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34406, "name": "Compound_34406", "mw": 364.36 }, { "smiles": "CC(C)OC1=CC=CC(=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34408, "name": "Compound_34408", "mw": 352.35 }, { "smiles": "CC(C)OC1=CC=C(C=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34409, "name": "Compound_34409", "mw": 352.35 }, { "smiles": "CCCCOC1=CC=CC(=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34410, "name": "Compound_34410", "mw": 366.37 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34411, "name": "Compound_34411", "mw": 366.37 }, { "smiles": "C1=CC=C(C=C1)COC2=CC=CC=C2C(=O)OC3=C(C=CC4=C3N=CC=C4)[N+](=O)[O-]", "cid": 34412, "name": "Compound_34412", "mw": 400.39 }, { "smiles": "C1=CC=C(C=C1)COC2=CC=CC(=C2)C(=O)OC3=C(C=CC4=C3N=CC=C4)[N+](=O)[O-]", "cid": 34413, "name": "Compound_34413", "mw": 400.39 }, { "smiles": "COC1=CC(=C(C=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-])OC", "cid": 34414, "name": "Compound_34414", "mw": 354.32 }, { "smiles": "CC(=O)CCCCOC", "cid": 34415, "name": "Compound_34415", "mw": 130.19 }, { "smiles": "CCCCOCCCC(=O)OC", "cid": 34416, "name": "Compound_34416", "mw": 174.24 }, { "smiles": "C1=CC2=C(C(=C(C=C2)[N+](=O)[O-])OC(=O)C3=CC=C(C=C3)Cl)N=C1", "cid": 34417, "name": "Compound_34417", "mw": 328.71 }, { "smiles": "C1=CC(=CC(=C1)Cl)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34418, "name": "Compound_34418", "mw": 328.71 }, { "smiles": "C1=CC=C(C(=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-])Cl", "cid": 34419, "name": "Compound_34419", "mw": 328.71 }, { "smiles": "C1=CC2=C(C(=C(C=C2)[N+](=O)[O-])OC(=O)C3=CC=C(C=C3)Br)N=C1", "cid": 34420, "name": "Compound_34420", "mw": 373.16 }, { "smiles": "C1=CC(=CC(=C1)Br)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34421, "name": "Compound_34421", "mw": 373.16 }, { "smiles": "C1=CC=C(C(=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-])Br", "cid": 34422, "name": "Compound_34422", "mw": 373.16 }, { "smiles": "C1=CC2=C(C(=C(C=C2)[N+](=O)[O-])OC(=O)C3=CC(=C(C=C3)Cl)Cl)N=C1", "cid": 34423, "name": "Compound_34423", "mw": 363.16 }, { "smiles": "C1=CC2=C(C(=C(C=C2)[N+](=O)[O-])OC(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-])N=C1", "cid": 34424, "name": "Compound_34424", "mw": 373.71 }, { "smiles": "COC1=CC=C(C=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34425, "name": "Compound_34425", "mw": 324.29 }, { "smiles": "COC1=CC=CC(=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34426, "name": "Compound_34426", "mw": 324.29 }, { "smiles": "COC1=CC=CC=C1C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34427, "name": "Compound_34427", "mw": 324.29 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34428, "name": "Compound_34428", "mw": 338.32 }, { "smiles": "CC(=CC1=CC=CC=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34429, "name": "Compound_34429", "mw": 334.33 }, { "smiles": "C1=CC2=C(C(=C(C=C2)[N+](=O)[O-])OC(=O)C3=CC=CO3)N=C1", "cid": 34430, "name": "Compound_34430", "mw": 284.23 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)C(=O)OC3=C(C=CC4=C3N=CC=C4)[N+](=O)[O-]", "cid": 34431, "name": "Compound_34431", "mw": 344.33 }, { "smiles": "C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)OC3=C(C=CC4=C3N=CC=C4)[N+](=O)[O-]", "cid": 34432, "name": "Compound_34432", "mw": 362.3 }, { "smiles": "COC1=CC(=CC(=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-])OC", "cid": 34433, "name": "Compound_34433", "mw": 354.32 }, { "smiles": "COC1=CC(=C(C=C1)OC)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34434, "name": "Compound_34434", "mw": 354.32 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)C(=O)O.C1=CC(=CC(=C1)C(=O)O)C(=O)O.C1=CC(=CC=C1C(=O)O)C(=O)O", "cid": 34435, "name": "Compound_34435", "mw": 498.4 }, { "smiles": "CC(C)OC1=CC=CC=C1N", "cid": 34436, "name": "Compound_34436", "mw": 151.21 }, { "smiles": "COC1=CC2=C(C=C1)OC(C2)C[NH3+].[Cl-]", "cid": 34437, "name": "Compound_34437", "mw": 215.68 }, { "smiles": "COC1=CC2=C(C=C1)OC(C2)CN", "cid": 34438, "name": "Compound_34438", "mw": 179.22 }, { "smiles": "C1C(OC2=C1C=C(C=C2)Cl)C[NH3+].[Cl-]", "cid": 34439, "name": "Compound_34439", "mw": 220.1 }, { "smiles": "C1C(OC2=C1C=C(C=C2)Cl)CN", "cid": 34440, "name": "Compound_34440", "mw": 183.64 }, { "smiles": "CC1=C2C=CCC2=CC=C1", "cid": 34442, "name": "Compound_34442", "mw": 130.19 }, { "smiles": "C1CON2C1OC3=C(C2=O)C=C(C=C3)Cl", "cid": 34443, "name": "Compound_34443", "mw": 225.63 }, { "smiles": "C1=CC(=CC=C1N=NC2=CC(=O)NC(=O)N2)O", "cid": 34444, "name": "Compound_34444", "mw": 232.2 }, { "smiles": "CC1CC2N(O1)C(=O)C3=C(O2)C=CC(=C3)Cl", "cid": 34445, "name": "Compound_34445", "mw": 239.66 }, { "smiles": "CCN1CCN(CC1)C(=S)SSC(=S)N2CCN(CC2)CC", "cid": 34446, "name": "Compound_34446", "mw": 378.66 }, { "smiles": "CC(C)N1CCN(CC1)C(=S)SSC(=S)N2CCN(CC2)C(C)C", "cid": 34447, "name": "Compound_34447", "mw": 406.71 }, { "smiles": "CC(C)N1CCCN(CC1)C(=S)SSC(=S)N2CCCN(CC2)C(C)C", "cid": 34448, "name": "Compound_34448", "mw": 434.77 }, { "smiles": "C[N+](C)(C)CCNP(=O)(NCC[N+](C)(C)C)OC1=CC=CC=C1.[Br-].[Br-]", "cid": 34451, "name": "Compound_34451", "mw": 504.25 }, { "smiles": "CCCCCCCCCCCCCC(=O)OCC(C)O", "cid": 34453, "name": "Compound_34453", "mw": 286.46 }, { "smiles": "CC1=C2C=C(C3=CC=CC=C3C2=CC=C1)C", "cid": 34454, "name": "Compound_34454", "mw": 206.29 }, { "smiles": "CC1=C(C2=CC3=CC=CC=C3C=C2C=C1)C", "cid": 34455, "name": "Compound_34455", "mw": 206.29 }, { "smiles": "CCCC(=O)NC1=C(C=C(C(=C1I)C(CC)C(=O)O)I)I", "cid": 34456, "name": "Compound_34456", "mw": 627.0 }, { "smiles": "C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)O)CCC5=CC(=O)C=C[C@]35C)O", "cid": 34457, "name": "Compound_34457", "mw": 646.65 }, { "smiles": "COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC", "cid": 34458, "name": "Compound_34458", "mw": 339.39 }, { "smiles": "CCN(CC)CC1=C(C=CC(=C1)CC(=O)NN)OC", "cid": 34459, "name": "Compound_34459", "mw": 265.36 }, { "smiles": "CCN(CC)CC1=C(C=CC(=C1)CC(=O)NN)OCC", "cid": 34460, "name": "Compound_34460", "mw": 279.38 }, { "smiles": "CCCOC1=C(C=C(C=C1)CC(=O)NN)CN(CC)CC", "cid": 34461, "name": "Compound_34461", "mw": 293.41 }, { "smiles": "CCN(CC)CC1=C(C=CC(=C1)CC(=O)NN)OC(C)C", "cid": 34462, "name": "Compound_34462", "mw": 293.41 }, { "smiles": "CCCCOC1=C(C=C(C=C1)CC(=O)NN)CN(CC)CC", "cid": 34463, "name": "Compound_34463", "mw": 307.44 }, { "smiles": "C#CC1=CC=C(C=C1)C2=CC=CC=C2", "cid": 34464, "name": "Compound_34464", "mw": 178.23 }, { "smiles": "CCCOC1=CC=CC(=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", "cid": 34465, "name": "Compound_34465", "mw": 352.35 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl", "cid": 34466, "name": "Compound_34466", "mw": 379.71 }, { "smiles": "C(=C(C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 34467, "name": "Compound_34467", "mw": 345.27 }, { "smiles": "CCN(CC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]", "cid": 34468, "name": "Compound_34468", "mw": 322.24 }, { "smiles": "CCCN(CCC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]", "cid": 34469, "name": "Compound_34469", "mw": 350.3 }, { "smiles": "CC1=CN=C(C=C1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3", "cid": 34470, "name": "Compound_34470", "mw": 444.56 }, { "smiles": "CN(C)C(=O)C(=O)C1=CNC2=CC=CC=C21", "cid": 34471, "name": "Compound_34471", "mw": 216.24 }, { "smiles": "C1=CC(=C(C(=C1)Cl)CCNN=C(N)N)Cl", "cid": 34472, "name": "Compound_34472", "mw": 247.13 }, { "smiles": "C1=CC(=C(C(=C1)Cl)CCCNN=C(N)N)Cl", "cid": 34473, "name": "Compound_34473", "mw": 261.16 }, { "smiles": "CC1=C(C(=O)C(=C(C1=O)Br)C(C)C)Br", "cid": 34474, "name": "Compound_34474", "mw": 322.0 }, { "smiles": "CCN(C(=O)C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "cid": 34475, "name": "Compound_34475", "mw": 363.8 }, { "smiles": "CC(=NOC(=O)NC)SCCC#N", "cid": 34476, "name": "Compound_34476", "mw": 201.25 }, { "smiles": "CCC(C)C(CN1CCCCCC1)C2=C(C=CC(=C2)Cl)OCC", "cid": 34477, "name": "Compound_34477", "mw": 337.94 }, { "smiles": "CCOC(=O)COC1=C(C2=C(C=C1)SN=N2)Cl", "cid": 34478, "name": "Compound_34478", "mw": 272.71 }, { "smiles": "C[N+](C)(C)CO.[Cl-]", "cid": 34479, "name": "Compound_34479", "mw": 125.6 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=CC=C3C(=O)O)O", "cid": 34481, "name": "Compound_34481", "mw": 292.29 }, { "smiles": "CC1(C2=CC=CC=C2C(S1(=O)=O)(CCC[NH+](C)C)C3=CC=CC=C3)C.[Cl-]", "cid": 34482, "name": "Compound_34482", "mw": 393.98 }, { "smiles": "CC1(C2=CC=CC=C2C(S1(=O)=O)(CCCN(C)C)C3=CC=CC=C3)C", "cid": 34483, "name": "Compound_34483", "mw": 357.52 }, { "smiles": "CC1(C2=CC=CC=C2C(S1(=O)=O)(CCC[NH2+]C)C3=CC=CC=C3)C.C(=O)(C(=O)[O-])O", "cid": 34484, "name": "Compound_34484", "mw": 433.53 }, { "smiles": "CC1(C2=CC=CC=C2C(S1(=O)=O)(CCCNC)C3=CC=CC=C3)C", "cid": 34485, "name": "Compound_34485", "mw": 343.49 }, { "smiles": "C1=CC=NC(=C1)Cl.C1=CC(=CN=C1)Cl.C1=CN=CC=C1Cl", "cid": 34486, "name": "Compound_34486", "mw": 340.64 }, { "smiles": "CN(C)N=NC1=CC=C(C=C1)C(=O)OC", "cid": 34487, "name": "Compound_34487", "mw": 207.23 }, { "smiles": "CN(C(=O)CSP(=S)(C)OC)C(=O)OC", "cid": 34488, "name": "Compound_34488", "mw": 271.3 }, { "smiles": "C[NH+](C)CC1=C(C=CC=C1OC)OC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 34489, "name": "Compound_34489", "mw": 424.37 }, { "smiles": "CN(C)CC1=C(C=CC=C1OC)OC", "cid": 34490, "name": "Compound_34490", "mw": 195.26 }, { "smiles": "CC[NH+](CC)CC1=C(C=CC=C1OC)OC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 34491, "name": "Compound_34491", "mw": 452.42 }, { "smiles": "CCN(CC)CC1=C(C=CC=C1OC)OC", "cid": 34492, "name": "Compound_34492", "mw": 223.32 }, { "smiles": "C1(=NC(=NC(=N1)N)C(F)(F)F)C(F)(F)F", "cid": 34493, "name": "Compound_34493", "mw": 232.09 }, { "smiles": "CNC1=NC(=NC(=N1)C(F)(F)F)C(F)(F)F", "cid": 34494, "name": "Compound_34494", "mw": 246.11 }, { "smiles": "CN(C1=CC=CC=C1)C(=O)CBr", "cid": 34495, "name": "Compound_34495", "mw": 228.09 }, { "smiles": "COC1=CC=C(C=C1)N.COC1=CC=CC(=C1)N.COC1=CC=CC=C1N", "cid": 34496, "name": "Compound_34496", "mw": 369.47 }, { "smiles": "CC(=O)N(C)C1=C(C=C(C(=C1I)CC(=O)O)I)I", "cid": 34497, "name": "Compound_34497", "mw": 584.92 }, { "smiles": "CCN(C1=C(C=C(C(=C1I)CC(=O)O)I)I)C(=O)C", "cid": 34498, "name": "Compound_34498", "mw": 598.94 }, { "smiles": "CCCN(C1=C(C=C(C(=C1I)CC(=O)O)I)I)C(=O)C", "cid": 34499, "name": "Compound_34499", "mw": 612.97 }, { "smiles": "CC(=O)N(CC1=CC=CC=C1)C2=C(C=C(C(=C2I)CC(=O)O)I)I", "cid": 34500, "name": "Compound_34500", "mw": 661.02 }, { "smiles": "CCCCN(C1=C(C=C(C(=C1I)CC(=O)O)I)I)C(=O)C", "cid": 34501, "name": "Compound_34501", "mw": 627.0 }, { "smiles": "CCCC(=O)N(C)C1=C(C=C(C(=C1I)CC(=O)O)I)I", "cid": 34502, "name": "Compound_34502", "mw": 612.97 }, { "smiles": "CCCC(=O)N(CC)C1=C(C=C(C(=C1I)CC(=O)O)I)I", "cid": 34503, "name": "Compound_34503", "mw": 627.0 }, { "smiles": "CCCC(=O)N(CCC)C1=C(C=C(C(=C1I)CC(=O)O)I)I", "cid": 34504, "name": "Compound_34504", "mw": 641.03 }, { "smiles": "CCCCN(C1=C(C=C(C(=C1I)CC(=O)O)I)I)C(=O)CCC", "cid": 34505, "name": "Compound_34505", "mw": 655.05 }, { "smiles": "CCCC(=O)N(CC1=CC=CC=C1)C2=C(C=C(C(=C2I)CC(=O)O)I)I", "cid": 34506, "name": "Compound_34506", "mw": 689.07 }, { "smiles": "CC(C)N(C1=CC=CC=C1)C2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O", "cid": 34507, "name": "Compound_34507", "mw": 385.42 }, { "smiles": "C1CCC(C(C1)[NH+]2CCOCC2)OC(=O)NC3=CC=CC=C3Cl.[Cl-]", "cid": 34508, "name": "Compound_34508", "mw": 375.3 }, { "smiles": "C1CCC(C(C1)N2CCOCC2)OC(=O)NC3=CC=CC=C3Cl", "cid": 34509, "name": "Compound_34509", "mw": 338.84 }, { "smiles": "C1CCC(C(C1)[NH+]2CCOCC2)OC(=O)NC3=C(C=CC=C3Cl)Cl.[Cl-]", "cid": 34510, "name": "Compound_34510", "mw": 409.74 }, { "smiles": "C1CCC(C(C1)N2CCOCC2)OC(=O)NC3=C(C=CC=C3Cl)Cl", "cid": 34511, "name": "Compound_34511", "mw": 373.28 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCCCC2[NH+]3CCOCC3.[Cl-]", "cid": 34512, "name": "Compound_34512", "mw": 389.32 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCCCC2N3CCOCC3", "cid": 34513, "name": "Compound_34513", "mw": 352.86 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCCCC2[NH+]3CCOCC3.[Cl-]", "cid": 34514, "name": "Compound_34514", "mw": 368.91 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCCCC2N3CCOCC3", "cid": 34515, "name": "Compound_34515", "mw": 332.44 }, { "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)OC2CCCCC2[NH+]3CCOCC3)C.[Cl-]", "cid": 34516, "name": "Compound_34516", "mw": 382.93 }, { "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)OC2CCCCC2N3CCOCC3)C", "cid": 34517, "name": "Compound_34517", "mw": 346.47 }, { "smiles": "C[C@]12CC[C@@H]3C4=C(CCN3[C@@H]1CC[C@@]2(C#C)O)C=C(C=C4)OC5CCCC5", "cid": 34518, "name": "Compound_34518", "mw": 365.52 }, { "smiles": "CC1=CC(=C(C=C1)C)N=C(N)N=C(N)N", "cid": 34519, "name": "Compound_34519", "mw": 205.26 }, { "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OCC[N+](C)(C)[O-]", "cid": 34520, "name": "Compound_34520", "mw": 285.39 }, { "smiles": "CC1=CC(=CC=C1)N2CC(OC2=O)CO", "cid": 34521, "name": "Compound_34521", "mw": 207.23 }, { "smiles": "CC(=O)CCCC(=O)C1=CC=C(C=C1)F", "cid": 34523, "name": "Compound_34523", "mw": 208.23 }, { "smiles": "C#CCCC(C[NH+]1CCOCC1)C(=O)C2=CC=C(C=C2)F.[Cl-]", "cid": 34524, "name": "Compound_34524", "mw": 325.81 }, { "smiles": "C#CCCC(CN1CCOCC1)C(=O)C2=CC=C(C=C2)F", "cid": 34525, "name": "Compound_34525", "mw": 289.35 }, { "smiles": "CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C", "cid": 34526, "name": "Compound_34526", "mw": 305.34 }, { "smiles": "CC(C1=CC=CC=C1)N[NH3+].[Cl-]", "cid": 34527, "name": "Compound_34527", "mw": 172.66 }, { "smiles": "CC(C)C1=CC2=CC=CC=C2C=C1.CC(C)C1=CC=CC2=CC=CC=C21", "cid": 34528, "name": "Compound_34528", "mw": 340.51 }, { "smiles": "C(C(Cl)(Br)Br)(F)(F)F", "cid": 34529, "name": "Compound_34529", "mw": 276.28 }, { "smiles": "CCCOC1=NC(=NC(=N1)OCCC)OCCC", "cid": 34530, "name": "Compound_34530", "mw": 255.32 }, { "smiles": "CC(C)OC1=NC(=NC(=N1)OC(C)C)OC(C)C", "cid": 34531, "name": "Compound_34531", "mw": 255.32 }, { "smiles": "CC1=C(C(=CC=C1)OC)N=NC2=CC=CC=C2", "cid": 34532, "name": "Compound_34532", "mw": 226.28 }, { "smiles": "CC1=CC=CC=C1N=NC2=CC=CC=C2OC", "cid": 34533, "name": "Compound_34533", "mw": 226.28 }, { "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I.CNCC(C(C(C(CO)O)O)O)O", "cid": 34535, "name": "Compound_34535", "mw": 839.16 }, { "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I", "cid": 34536, "name": "Compound_34536", "mw": 643.94 }, { "smiles": "CCCC(=O)C(C)C(=O)OCC", "cid": 34537, "name": "Compound_34537", "mw": 172.22 }, { "smiles": "C1CC2CC1CC2Cl", "cid": 34539, "name": "Compound_34539", "mw": 130.62 }, { "smiles": "CC1CCC2C(CCC(C2C1)C(C)C)C", "cid": 34540, "name": "Compound_34540", "mw": 208.39 }, { "smiles": "CCCCCCCCCCCCC(CCC)O", "cid": 34541, "name": "Compound_34541", "mw": 242.45 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C2=NC(=NC(=N2)N)N", "cid": 34542, "name": "Compound_34542", "mw": 232.2 }, { "smiles": "C=CCN1CCN(C1=S)CC=C", "cid": 34543, "name": "Compound_34543", "mw": 182.29 }, { "smiles": "CCCCO.CC(CO)O", "cid": 34544, "name": "Compound_34544", "mw": 150.22 }, { "smiles": "CC1=CC(=C(C=C1)N=NC2=CC=CC=C2)C", "cid": 34545, "name": "Compound_34545", "mw": 210.28 }, { "smiles": "CC1=CC=C(C=C1)N=NC2=CC=CC=C2C", "cid": 34546, "name": "Compound_34546", "mw": 210.28 }, { "smiles": "CC1=CC(=C(C=C1)N=NC2=CC=CC=C2C)C", "cid": 34547, "name": "Compound_34547", "mw": 224.31 }, { "smiles": "CC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)C)C", "cid": 34548, "name": "Compound_34548", "mw": 224.31 }, { "smiles": "CC1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)C)C)C", "cid": 34549, "name": "Compound_34549", "mw": 238.33 }, { "smiles": "CC1=CC(=C(C(=C1)C)N=NC2=CC=CC=C2)C", "cid": 34550, "name": "Compound_34550", "mw": 224.31 }, { "smiles": "CC1=CC=C(C=C1)N=NC2=C(C=CC=C2C)C", "cid": 34551, "name": "Compound_34551", "mw": 224.31 }, { "smiles": "CC1=CC=C(C=C1)N=NC2=C(C=C(C=C2C)C)C", "cid": 34552, "name": "Compound_34552", "mw": 238.33 }, { "smiles": "CC1=CC=CC=C1N=NC2=C(C=C(C=C2C)C)C", "cid": 34553, "name": "Compound_34553", "mw": 238.33 }, { "smiles": "CC1=C(C(=CC=C1)C)N=NC2=C(C=CC=C2C)C", "cid": 34554, "name": "Compound_34554", "mw": 238.33 }, { "smiles": "CC1=C(C(=CC=C1)N=NC2=CC=CC(=C2C)C)C", "cid": 34555, "name": "Compound_34555", "mw": 238.33 }, { "smiles": "CC1=C(C=C(C=C1)N=NC2=CC(=C(C=C2)C)C)C", "cid": 34556, "name": "Compound_34556", "mw": 238.33 }, { "smiles": "CC1=CC=CC=C1N=NC2=CC=CC=C2O", "cid": 34557, "name": "Compound_34557", "mw": 212.25 }, { "smiles": "CC1=C(C(=CC=C1)O)N=NC2=CC=CC=C2", "cid": 34558, "name": "Compound_34558", "mw": 212.25 }, { "smiles": "CC1=CC=C(C=C1)N=NC2=CC=CC=C2OC", "cid": 34559, "name": "Compound_34559", "mw": 226.28 }, { "smiles": "CC1=C(C=CC(=C1)OC)N=NC2=CC=CC=C2", "cid": 34560, "name": "Compound_34560", "mw": 226.28 }, { "smiles": "CC1=CC=CC=C1N=NC2=CC=C(C=C2)OC", "cid": 34561, "name": "Compound_34561", "mw": 226.28 }, { "smiles": "CC1=CC=C(C=C1)N=NC2=CC=C(C=C2)OC", "cid": 34562, "name": "Compound_34562", "mw": 226.28 }, { "smiles": "CC1=CC=CC=C1N=NC2=C(C=C(C=C2)OC)C", "cid": 34563, "name": "Compound_34563", "mw": 240.31 }, { "smiles": "COC1=CC(=C(C=C1)N=NC2=CC=CC=C2)OC", "cid": 34564, "name": "Compound_34564", "mw": 242.28 }, { "smiles": "COC1=CC=C(C=C1)N=NC2=CC=CC=C2OC", "cid": 34565, "name": "Compound_34565", "mw": 242.28 }, { "smiles": "COC1=C(C(=CC=C1)OC)N=NC2=CC=CC=C2", "cid": 34566, "name": "Compound_34566", "mw": 242.28 }, { "smiles": "CC1=CC=CC=C1N=NC2=C(C=C(C=C2)OC)OC", "cid": 34567, "name": "Compound_34567", "mw": 256.31 }, { "smiles": "CC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)OC)OC", "cid": 34568, "name": "Compound_34568", "mw": 256.31 }, { "smiles": "CC1=CC=CC=C1N=NC2=C(C=CC=C2OC)OC", "cid": 34569, "name": "Compound_34569", "mw": 256.31 }, { "smiles": "CC1=CC=C(C=C1)N=NC2=C(C=CC=C2OC)OC", "cid": 34570, "name": "Compound_34570", "mw": 256.31 }, { "smiles": "CC1=C(C=CC(=C1)OC)N=NC2=CC=C(C=C2)OC", "cid": 34571, "name": "Compound_34571", "mw": 256.3 }, { "smiles": "CC1=C(C=CC(=C1)OC)N=NC2=C(C=C(C=C2)OC)C", "cid": 34572, "name": "Compound_34572", "mw": 270.33 }, { "smiles": "COC1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)OC)OC)OC", "cid": 34573, "name": "Compound_34573", "mw": 302.33 }, { "smiles": "CC1=C(C=CC(=C1)[N+](=O)[O-])N=NC2=CC=CC=C2", "cid": 34574, "name": "Compound_34574", "mw": 241.25 }, { "smiles": "CC1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 34575, "name": "Compound_34575", "mw": 241.25 }, { "smiles": "COC1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 34576, "name": "Compound_34576", "mw": 257.25 }, { "smiles": "CC1=C(C=CC(=C1)OC)N=NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 34577, "name": "Compound_34577", "mw": 271.28 }, { "smiles": "CC1=C(C=CC(=C1)[N+](=O)[O-])N=NC2=CC=C(C=C2)OC", "cid": 34578, "name": "Compound_34578", "mw": 271.28 }, { "smiles": "CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C#N", "cid": 34580, "name": "Compound_34580", "mw": 335.48 }, { "smiles": "C1CC2=CC=CC=C2CC1C3=CC=CC=C3", "cid": 34581, "name": "Compound_34581", "mw": 208.3 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2C[NH+]3CCC2CC3.[Cl-]", "cid": 34582, "name": "Compound_34582", "mw": 331.24 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CN3CCC2CC3", "cid": 34583, "name": "Compound_34583", "mw": 294.78 }, { "smiles": "CC1=CC=CC=C1NC(=O)OC2CN3CCC2CC3", "cid": 34584, "name": "Compound_34584", "mw": 260.34 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CN3CCC2CC3", "cid": 34585, "name": "Compound_34585", "mw": 274.36 }, { "smiles": "C1=CC=C2C(=C1)OC3=CC(=C(C=C3O2)Cl)Cl", "cid": 34586, "name": "Compound_34586", "mw": 253.08 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C=C(C=C1C)N)C", "cid": 34587, "name": "Compound_34587", "mw": 264.37 }, { "smiles": "CC(C)(C)[NH2+]CC(=O)N1C2=CC=CC=C2CCC3=CC=CC=C31.[Cl-]", "cid": 34588, "name": "Compound_34588", "mw": 344.89 }, { "smiles": "CC(C)(C)NCC(=O)N1C2=CC=CC=C2CCC3=CC=CC=C31", "cid": 34589, "name": "Compound_34589", "mw": 308.43 }, { "smiles": "CC(C)C1=NC=CN=C1", "cid": 34590, "name": "Compound_34590", "mw": 122.17 }, { "smiles": "CC(C)CC1=NC=CN=C1", "cid": 34591, "name": "Compound_34591", "mw": 136.2 }, { "smiles": "C[NH+](C)CCCN1C2=C(CCCC2)C3=C(C=CC=C31)C(F)(F)F.[Cl-]", "cid": 34593, "name": "Compound_34593", "mw": 360.85 }, { "smiles": "CN(C)CCCN1C2=C(CCCC2)C3=C(C=CC=C31)C(F)(F)F", "cid": 34594, "name": "Compound_34594", "mw": 324.39 }, { "smiles": "C[NH+](C)CCN1C2=C(CCCC2)C3=C(C=CC=C31)C(F)(F)F.[Cl-]", "cid": 34595, "name": "Compound_34595", "mw": 346.82 }, { "smiles": "CN(C)CCN1C2=C(CCCC2)C3=C(C=CC=C31)C(F)(F)F", "cid": 34596, "name": "Compound_34596", "mw": 310.36 }, { "smiles": "CN1CCN(CC1)CCCN2C3=C(CCCC3)C4=C(C=CC=C42)C(F)(F)F.Cl.Cl", "cid": 34597, "name": "Compound_34597", "mw": 452.39 }, { "smiles": "CN1CCN(CC1)CCCN2C3=C(CCCC3)C4=C(C=CC=C42)C(F)(F)F", "cid": 34598, "name": "Compound_34598", "mw": 379.47 }, { "smiles": "CN1CCN(CC1)CCCN2C3=CC=CC=C3C4=C2C5=CC=CC=C5SC4C(F)(F)F.Cl.Cl", "cid": 34599, "name": "Compound_34599", "mw": 518.48 }, { "smiles": "CN1CCN(CC1)CCCN2C3=CC=CC=C3C4=C2C5=CC=CC=C5SC4C(F)(F)F", "cid": 34600, "name": "Compound_34600", "mw": 445.55 }, { "smiles": "C1CC=C(CCC(=C1)Cl)Cl", "cid": 34601, "name": "Compound_34601", "mw": 177.07 }, { "smiles": "CCOC(=O)CNC(C)CC1=CC(=CC=C1)C(F)(F)F", "cid": 34602, "name": "Compound_34602", "mw": 289.3 }, { "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Al+3]", "cid": 34603, "name": "Compound_34603", "mw": 338.18 }, { "smiles": "CC1=C[N+](=C(N1C2=CC(=C(C=C2)Cl)Cl)Cl)C(C)C.[Cl-]", "cid": 34604, "name": "Compound_34604", "mw": 340.08 }, { "smiles": "C1=CC=C(C=C1)N(CCI)CCI", "cid": 34607, "name": "Compound_34607", "mw": 401.03 }, { "smiles": "C1CC(CCC1O)Cl", "cid": 34609, "name": "Compound_34609", "mw": 134.61 }, { "smiles": "C[NH+](C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=CC=CC=C3)O.[Cl-]", "cid": 34610, "name": "Compound_34610", "mw": 331.8 }, { "smiles": "CN(C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=CC=CC=C3)O", "cid": 34611, "name": "Compound_34611", "mw": 295.34 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C2=COC3=C2C(=C(C=C3)O)C[NH+](C)C.[Cl-]", "cid": 34612, "name": "Compound_34612", "mw": 345.83 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C2=COC3=C2C(=C(C=C3)O)CN(C)C", "cid": 34613, "name": "Compound_34613", "mw": 309.37 }, { "smiles": "C[NH+](C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=CC=C(C=C3)Cl)O.[Cl-]", "cid": 34614, "name": "Compound_34614", "mw": 366.24 }, { "smiles": "CN(C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=CC=C(C=C3)Cl)O", "cid": 34615, "name": "Compound_34615", "mw": 329.78 }, { "smiles": "C[NH+](C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=CC=C(C=C3)OC)O.[Cl-]", "cid": 34616, "name": "Compound_34616", "mw": 361.83 }, { "smiles": "CN(C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=CC=C(C=C3)OC)O", "cid": 34617, "name": "Compound_34617", "mw": 325.36 }, { "smiles": "C[NH+](C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=CC(=C(C=C3)OC)OC)O.[Cl-]", "cid": 34618, "name": "Compound_34618", "mw": 391.85 }, { "smiles": "CN(C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=CC(=C(C=C3)OC)OC)O", "cid": 34619, "name": "Compound_34619", "mw": 355.39 }, { "smiles": "C[NH+](C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=C(C=C(C=C3)OC)OC)O.[Cl-]", "cid": 34620, "name": "Compound_34620", "mw": 391.85 }, { "smiles": "CN(C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=C(C=C(C=C3)OC)OC)O", "cid": 34621, "name": "Compound_34621", "mw": 355.39 }, { "smiles": "C[NH+](C)CC1=C(C=CC2=C1C(=CO2)C(C3=CC=CC=C3)O)O.[Cl-]", "cid": 34622, "name": "Compound_34622", "mw": 333.82 }, { "smiles": "CN(C)CC1=C(C=CC2=C1C(=CO2)C(C3=CC=CC=C3)O)O", "cid": 34623, "name": "Compound_34623", "mw": 297.35 }, { "smiles": "CN(C)C(=O)COC1C2=CC=CC=C2CCC3=CC=CC=C13", "cid": 34624, "name": "Compound_34624", "mw": 295.38 }, { "smiles": "CC[N+](C)(CC)CCOC(C)(C1CC2CC1C=C2)C3=CC=CC=C3.[Br-]", "cid": 34625, "name": "Compound_34625", "mw": 408.42 }, { "smiles": "C=C1CCC(CC1)C(=C)CO", "cid": 34627, "name": "Compound_34627", "mw": 152.24 }, { "smiles": "CC(C)(C(C(F)F)(F)F)O", "cid": 34628, "name": "Compound_34628", "mw": 160.11 }, { "smiles": "CC1CCC(=O)NC1=O", "cid": 34629, "name": "Compound_34629", "mw": 127.14 }, { "smiles": "CCOC(=O)C(CC1COC2=CC=CC=C2O1)C(=O)OCC", "cid": 34630, "name": "Compound_34630", "mw": 308.33 }, { "smiles": "C=CCC1CCCCNC1=O", "cid": 34631, "name": "Compound_34631", "mw": 153.22 }, { "smiles": "CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CCN4CCOCC4.Cl", "cid": 34632, "name": "Compound_34632", "mw": 463.99 }, { "smiles": "CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CCN4CCOCC4", "cid": 34633, "name": "Compound_34633", "mw": 427.53 }, { "smiles": "C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)CN4CCN(CC4)CCO.Cl.Cl", "cid": 34634, "name": "Compound_34634", "mw": 438.4 }, { "smiles": "C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)CN4CCN(CC4)CCO", "cid": 34635, "name": "Compound_34635", "mw": 365.48 }, { "smiles": "C1CN(CCN1CCO)CC(=O)N2C3=CC=CC=C3SC4=CC=CC=C42.Cl.Cl", "cid": 34636, "name": "Compound_34636", "mw": 442.41 }, { "smiles": "C1CN(CCN1CCO)CC(=O)N2C3=CC=CC=C3SC4=CC=CC=C42", "cid": 34637, "name": "Compound_34637", "mw": 369.49 }, { "smiles": "C1CN(CCN1CCO)CC(=O)N2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.Cl.Cl", "cid": 34638, "name": "Compound_34638", "mw": 476.86 }, { "smiles": "C1CN(CCN1CCO)CC(=O)N2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl", "cid": 34639, "name": "Compound_34639", "mw": 403.94 }, { "smiles": "CCC1=CC(=CC(=C1)C(C)(C)C)CC", "cid": 34640, "name": "Compound_34640", "mw": 190.33 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@@H]([C@@H]3C(O2)OC(O3)(C)C)OCC4=CC=CC=C4", "cid": 34641, "name": "Compound_34641", "mw": 434.51 }, { "smiles": "C([C@@H](C=O)NC(=O)O)SSC[C@@H](C(=O)O)NC=O", "cid": 34642, "name": "Compound_34642", "mw": 296.33 }, { "smiles": "C1=CC(=CC=C1C(=O)C=CC(=O)O)Cl", "cid": 34643, "name": "Compound_34643", "mw": 210.62 }, { "smiles": "C(CCNCCCN)CNCCC[NH3+].[Cl-]", "cid": 34644, "name": "Compound_34644", "mw": 238.81 }, { "smiles": "CC1CCC(C(=O)C1)C(=C)C", "cid": 34645, "name": "Compound_34645", "mw": 152.24 }, { "smiles": "CCCCNC1=NC(=NC(=N1)OC)NC(C)C", "cid": 34647, "name": "Compound_34647", "mw": 239.32 }, { "smiles": "CC(C)[NH2+]CC(C1=CC=C(C=C1)C2CC2)O.[Cl-]", "cid": 34648, "name": "Compound_34648", "mw": 255.79 }, { "smiles": "CC(C)NCC(C1=CC=C(C=C1)C2CC2)O", "cid": 34649, "name": "Compound_34649", "mw": 219.33 }, { "smiles": "CCC(C)[NH2+]CC(C1=CC=C(C=C1)C2CC2)O.[Cl-]", "cid": 34650, "name": "Compound_34650", "mw": 269.82 }, { "smiles": "CCC(C)NCC(C1=CC=C(C=C1)C2CC2)O", "cid": 34651, "name": "Compound_34651", "mw": 233.35 }, { "smiles": "CC(C)(C)[NH2+]CC(C1=CC=C(C=C1)C2CC2)O.[Cl-]", "cid": 34652, "name": "Compound_34652", "mw": 269.82 }, { "smiles": "CC(C)(C)NCC(C1=CC=C(C=C1)C2CC2)O", "cid": 34653, "name": "Compound_34653", "mw": 233.35 }, { "smiles": "CCC(C1=CC=C(C=C1)N)C(=O)O", "cid": 34655, "name": "Compound_34655", "mw": 179.22 }, { "smiles": "CCC(C1=CC=C(C=C1)O)C(=O)O", "cid": 34656, "name": "Compound_34656", "mw": 180.2 }, { "smiles": "CCC(C1=CC=C(C=C1)OC)C(=O)O", "cid": 34657, "name": "Compound_34657", "mw": 194.23 }, { "smiles": "CCC(C1=CC=C(C=C1)Cl)C(=O)O", "cid": 34658, "name": "Compound_34658", "mw": 198.65 }, { "smiles": "C[NH+](C)CCN(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 34659, "name": "Compound_34659", "mw": 276.81 }, { "smiles": "CN(C)CCN(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 34660, "name": "Compound_34660", "mw": 240.35 }, { "smiles": "C1=C(C=C(C=C1O)O)CO", "cid": 34661, "name": "Compound_34661", "mw": 140.14 }, { "smiles": "C1=CC=C(C=C1)N(C2=CC=CC=C2)[NH3+].[Cl-]", "cid": 34662, "name": "Compound_34662", "mw": 220.7 }, { "smiles": "CCCC(CCCC(=O)O)O", "cid": 34663, "name": "Compound_34663", "mw": 160.21 }, { "smiles": "CN[NH3+].[N+](=O)([O-])[O-]", "cid": 34664, "name": "Compound_34664", "mw": 109.08 }, { "smiles": "C1=C(N=C(S1)N)CC(=O)O", "cid": 34665, "name": "Compound_34665", "mw": 158.18 }, { "smiles": "CC(C)COCCOCCOCCO", "cid": 34666, "name": "Compound_34666", "mw": 206.28 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])Cl)Br", "cid": 34667, "name": "Compound_34667", "mw": 236.45 }, { "smiles": "CCCCCCC(C)OC(=O)CC(C(=O)OC(C)CCCCCC)S(=O)(=O)O", "cid": 34668, "name": "Compound_34668", "mw": 422.58 }, { "smiles": "C(N)(P(=O)(O)O)P(=O)(O)O", "cid": 34669, "name": "Compound_34669", "mw": 191.02 }, { "smiles": "CC=C(C)C=CCC(=C)C", "cid": 34671, "name": "Compound_34671", "mw": 136.24 }, { "smiles": "CCC(=CC=CC(=C)C)C", "cid": 34672, "name": "Compound_34672", "mw": 136.24 }, { "smiles": "CC(C)(C)NCC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31.Cl", "cid": 34673, "name": "Compound_34673", "mw": 348.9 }, { "smiles": "CC(C)(C)NCC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31", "cid": 34674, "name": "Compound_34674", "mw": 312.44 }, { "smiles": "C1=CC2=C(C=CC(=C2CS(=O)(=O)O)N)C=C1S(=O)(=O)O", "cid": 34675, "name": "Compound_34675", "mw": 317.34 }, { "smiles": "C1CC2=CC=CC=C2CC1[NH3+].[Cl-]", "cid": 34676, "name": "Compound_34676", "mw": 183.68 }, { "smiles": "C1CC2=CC=CC=C2CC1N", "cid": 34677, "name": "Compound_34677", "mw": 147.22 }, { "smiles": "CC1=CC(=C(C=C1)Br)Br.CC1=C(C(=CC=C1)Br)Br.CC1=CC(=CC(=C1)Br)Br.CC1=C(C=CC(=C1)Br)Br.CC1=C(C=CC=C1Br)Br", "cid": 34678, "name": "Compound_34678", "mw": 1249.66 }, { "smiles": "CC1=CC(=C(C=C1)Br)Br", "cid": 34679, "name": "Compound_34679", "mw": 249.93 }, { "smiles": "CC1=C(C(=CC=C1)Br)Br", "cid": 34680, "name": "Compound_34680", "mw": 249.93 }, { "smiles": "CC1=C(C=CC=C1Br)Br", "cid": 34681, "name": "Compound_34681", "mw": 249.93 }, { "smiles": "CO[C@@H]1C[C@@]23C(CC[NH+]2CCC4=C3CC(=O)OC4)C=C1.[Br-]", "cid": 34682, "name": "Compound_34682", "mw": 356.26 }, { "smiles": "CCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)CC", "cid": 34683, "name": "Compound_34683", "mw": 281.4 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=CC=NC=C3", "cid": 34684, "name": "Compound_34684", "mw": 265.32 }, { "smiles": "COC1=CC2=C(C=C1)OC(=C2CC[NH3+])C3=CC=CC=C3.[Cl-]", "cid": 34685, "name": "Compound_34685", "mw": 303.79 }, { "smiles": "COC1=CC2=C(C=C1)OC(=C2CCN)C3=CC=CC=C3", "cid": 34686, "name": "Compound_34686", "mw": 267.33 }, { "smiles": "C[C@]12C[C@@H]([C@H](C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O", "cid": 34687, "name": "Compound_34687", "mw": 292.29 }, { "smiles": "CCCCCCCCl.CCCCCC(C)Cl.CCCCC(CC)Cl.CCCC(CCC)Cl", "cid": 34688, "name": "Compound_34688", "mw": 538.6 }, { "smiles": "CCCC(CCC)Cl", "cid": 34689, "name": "Compound_34689", "mw": 134.65 }, { "smiles": "CCCCC(CC)Cl", "cid": 34690, "name": "Compound_34690", "mw": 134.65 }, { "smiles": "CCCCCC(C)Cl", "cid": 34691, "name": "Compound_34691", "mw": 134.65 }, { "smiles": "CC1=CC=C(C=C1)[N+](=O)[O-].C1=CC=C(C(=C1)N)[N+](=O)[O-].C1=CC(=CC(=C1)[N+](=O)[O-])N.N", "cid": 34692, "name": "Compound_34692", "mw": 430.42 }, { "smiles": "C1CC=CC=CC=C1", "cid": 34695, "name": "Compound_34695", "mw": 106.17 }, { "smiles": "C1C=CCC=CC=C1", "cid": 34696, "name": "Compound_34696", "mw": 106.17 }, { "smiles": "CC(C)CCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2", "cid": 34697, "name": "Compound_34697", "mw": 390.46 }, { "smiles": "COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)C8=CC=CS8)O)O", "cid": 34698, "name": "Compound_34698", "mw": 656.66 }, { "smiles": "C1CC=C=CC1.C1CC=CC=C1.C1C=CCC=C1", "cid": 34699, "name": "Compound_34699", "mw": 240.39 }, { "smiles": "C1CC=C=CC1", "cid": 34700, "name": "Compound_34700", "mw": 80.13 }, { "smiles": "CC1=C(C(=CC=C1)Cl)Cl", "cid": 34702, "name": "Compound_34702", "mw": 161.03 }, { "smiles": "C(C(Cl)(Cl)Cl)OC1=NC(=NC(=N1)OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl", "cid": 34703, "name": "Compound_34703", "mw": 523.24 }, { "smiles": "CCCCCCCCCCON", "cid": 34704, "name": "Compound_34704", "mw": 173.3 }, { "smiles": "COC1=CC=CC=C1OC(C(=O)O)OC2=CC=CC=C2OC", "cid": 34705, "name": "Compound_34705", "mw": 304.3 }, { "smiles": "C1=CC(=CC=C1OC(C(=O)O)OC2=CC=C(C=C2)Cl)Cl", "cid": 34706, "name": "Compound_34706", "mw": 313.14 }, { "smiles": "CCC1(CC(CO1)O)CC", "cid": 34707, "name": "Compound_34707", "mw": 144.21 }, { "smiles": "CC(C)CC1(CC(CO1)O)C", "cid": 34708, "name": "Compound_34708", "mw": 158.24 }, { "smiles": "CCCC1(CC(CO1)O)C", "cid": 34709, "name": "Compound_34709", "mw": 144.21 }, { "smiles": "CCCCC1(CC(CO1)O)C", "cid": 34710, "name": "Compound_34710", "mw": 158.24 }, { "smiles": "CCCC1(CC(CO1)O)CCC", "cid": 34711, "name": "Compound_34711", "mw": 172.27 }, { "smiles": "CC(C)C1(CC(CO1)O)C(C)C", "cid": 34712, "name": "Compound_34712", "mw": 172.27 }, { "smiles": "CCCCCCCCCC1(CC(CO1)O)C", "cid": 34713, "name": "Compound_34713", "mw": 228.38 }, { "smiles": "CC1C(CC(O1)(C)C)O", "cid": 34714, "name": "Compound_34714", "mw": 130.19 }, { "smiles": "CCC1(CC(OC1(C)C)C)O", "cid": 34715, "name": "Compound_34715", "mw": 158.24 }, { "smiles": "CCC1C(CC(O1)(C)C)O", "cid": 34716, "name": "Compound_34716", "mw": 144.21 }, { "smiles": "CCC1(CC(C(O1)C)O)C", "cid": 34717, "name": "Compound_34717", "mw": 144.21 }, { "smiles": "C1CCC2(C1)CCC(CO2)O", "cid": 34718, "name": "Compound_34718", "mw": 156.22 }, { "smiles": "CC1C(CC2(O1)CCCC2)O", "cid": 34719, "name": "Compound_34719", "mw": 156.22 }, { "smiles": "CCC1CC(C(O1)(C)CC)O", "cid": 34720, "name": "Compound_34720", "mw": 158.24 }, { "smiles": "CCCC1C(CC(O1)(C)C)O", "cid": 34721, "name": "Compound_34721", "mw": 158.24 }, { "smiles": "CC(C)C1C(CC(O1)(C)C)O", "cid": 34722, "name": "Compound_34722", "mw": 158.24 }, { "smiles": "CC1(C(C(C(O1)(C)C)O)O)C", "cid": 34723, "name": "Compound_34723", "mw": 160.21 }, { "smiles": "CC1(C(C(C(O1)(C)C)(O)O)C(=O)N)C", "cid": 34724, "name": "Compound_34724", "mw": 203.24 }, { "smiles": "CC1(C(C(C(O1)(C)C)O)CO)C", "cid": 34725, "name": "Compound_34725", "mw": 174.24 }, { "smiles": "CCC1C(CC(O1)(CC)CC)O", "cid": 34726, "name": "Compound_34726", "mw": 172.27 }, { "smiles": "CCCCC1C(CC(O1)(C)C)O", "cid": 34727, "name": "Compound_34727", "mw": 172.27 }, { "smiles": "CCCC1C(CC(O1)(C)CC)O", "cid": 34728, "name": "Compound_34728", "mw": 172.27 }, { "smiles": "CCCC1(CC(C(O1)CC)O)C", "cid": 34729, "name": "Compound_34729", "mw": 172.27 }, { "smiles": "CC1(CC(C(O1)(C)C)O)C", "cid": 34730, "name": "Compound_34730", "mw": 144.21 }, { "smiles": "CC1(CC(C(O1)(C)C)(C)O)C", "cid": 34731, "name": "Compound_34731", "mw": 158.24 }, { "smiles": "CC1C(C(OC1(C)C)(C)C)O", "cid": 34732, "name": "Compound_34732", "mw": 158.24 }, { "smiles": "CCC1(CC(C(O1)(C)C)O)CC", "cid": 34733, "name": "Compound_34733", "mw": 172.27 }, { "smiles": "CCC1(CC(C(O1)(CC)CC)O)CC", "cid": 34734, "name": "Compound_34734", "mw": 200.32 }, { "smiles": "C1=CC(=CC(=C1)C(F)(F)F)C(=O)NC2=C(C=CC(=C2)Cl)C=CC(=O)O", "cid": 34735, "name": "Compound_34735", "mw": 369.73 }, { "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)OC2CCCCC2[NH+]3CCCC3)C.[Cl-]", "cid": 34736, "name": "Compound_34736", "mw": 366.93 }, { "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)OC2CCCCC2N3CCCC3)C", "cid": 34737, "name": "Compound_34737", "mw": 330.47 }, { "smiles": "CC1=CC=CC=C1NC(=O)OC2CCCCC2[NH+]3CCOCC3.[Cl-]", "cid": 34738, "name": "Compound_34738", "mw": 354.88 }, { "smiles": "CC1=CC=CC=C1NC(=O)OC2CCCCC2N3CCOCC3", "cid": 34739, "name": "Compound_34739", "mw": 318.42 }, { "smiles": "CC1COCC1O", "cid": 34740, "name": "Compound_34740", "mw": 102.13 }, { "smiles": "CC1CC(CO1)O", "cid": 34741, "name": "Compound_34741", "mw": 102.13 }, { "smiles": "CC1C(CCO1)O", "cid": 34742, "name": "Compound_34742", "mw": 102.13 }, { "smiles": "CCCCCC1C(CC(O1)C)O", "cid": 34743, "name": "Compound_34743", "mw": 172.27 }, { "smiles": "CC1(CC(CO1)O)C", "cid": 34744, "name": "Compound_34744", "mw": 116.16 }, { "smiles": "C1=CC(=C(C=C1N)[NH3+])O.[Cl-]", "cid": 34745, "name": "Compound_34745", "mw": 160.6 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C(=CC5=CC=CC(=C54)C=C3)CCl", "cid": 34746, "name": "Compound_34746", "mw": 300.79 }, { "smiles": "CC(C(C(C(C(C=O)O)O)O)O)O", "cid": 34747, "name": "Compound_34747", "mw": 194.18 }, { "smiles": "CCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCC.[I-].[I-]", "cid": 34748, "name": "Compound_34748", "mw": 496.17 }, { "smiles": "COC(=N)CCCCCCC(=N)OC", "cid": 34750, "name": "Compound_34750", "mw": 200.28 }, { "smiles": "C1=CC=C(C=C1)C(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O", "cid": 34751, "name": "Compound_34751", "mw": 457.43 }, { "smiles": "CCCC=CCC(=O)O", "cid": 34752, "name": "Compound_34752", "mw": 128.17 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)OOC(=O)C3=CC=CC4=CC=CC=C43", "cid": 34753, "name": "Compound_34753", "mw": 342.35 }, { "smiles": "COC1=C(C=C2C(NCCC2=C1)CCC3=CC=CC=C3)OC", "cid": 34754, "name": "Compound_34754", "mw": 297.4 }, { "smiles": "C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O", "cid": 34755, "name": "Compound_34755", "mw": 398.45 }, { "smiles": "CC1=CC2=C(C=C1C)SC(=N2)N", "cid": 34757, "name": "Compound_34757", "mw": 178.26 }, { "smiles": "CC(=O)C1=CC=C(C=C1)OCC(=O)N2CCCCCC2", "cid": 34758, "name": "Compound_34758", "mw": 275.35 }, { "smiles": "C1COCCN1C(=O)COC2=CC=C(C=C2)C=NO", "cid": 34759, "name": "Compound_34759", "mw": 264.28 }, { "smiles": "CC(=NO)C1=CC=C(C=C1)OCC(=O)N2CCOCC2", "cid": 34760, "name": "Compound_34760", "mw": 278.31 }, { "smiles": "CC(=NO)C1=CC=C(C=C1)OCC(=O)N2CCCCCC2", "cid": 34761, "name": "Compound_34761", "mw": 290.36 }, { "smiles": "CC(=O)C1=CC=C(C=C1)OCC(=O)N2CCOCC2", "cid": 34762, "name": "Compound_34762", "mw": 263.29 }, { "smiles": "CC(C)CCCCCCCOC(=O)C(=C)C", "cid": 34763, "name": "Compound_34763", "mw": 226.36 }, { "smiles": "C1C2=CC=CC=C2C3=C1C(=CC=C3)N(C(=O)C4=CC=CC=C4)O", "cid": 34764, "name": "Compound_34764", "mw": 301.35 }, { "smiles": "CC(=O)ON(C1=CC2=C(C=C1)C3=CC=CC=C3C2)C(=O)C4=CC=CC=C4", "cid": 34765, "name": "Compound_34765", "mw": 343.38 }, { "smiles": "CCSCC1=CC=CC=C1OC(=O)NC", "cid": 34766, "name": "Compound_34766", "mw": 225.31 }, { "smiles": "CCOC(=O)N1CCC(=O)CC1", "cid": 34767, "name": "Compound_34767", "mw": 171.2 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N", "cid": 34768, "name": "Compound_34768", "mw": 347.22 }, { "smiles": "CC1CC(C(O1)C)O", "cid": 34769, "name": "Compound_34769", "mw": 116.16 }, { "smiles": "CCCC1CC(C(O1)CCC)O", "cid": 34770, "name": "Compound_34770", "mw": 172.27 }, { "smiles": "C1CC2=CC=CC=C2C(=O)C1C[NH2+]CCC3=CC=C(C=C3)O.[Cl-]", "cid": 34771, "name": "Compound_34771", "mw": 331.84 }, { "smiles": "C1CC2=CC=CC=C2C(=O)C1CNCCC3=CC=C(C=C3)O", "cid": 34772, "name": "Compound_34772", "mw": 295.38 }, { "smiles": "CCC1(CC(CO1)O)C", "cid": 34773, "name": "Compound_34773", "mw": 130.19 }, { "smiles": "CCC1(CC(C(O1)(C)CC)O)C", "cid": 34774, "name": "Compound_34774", "mw": 172.27 }, { "smiles": "C[NH2+]CC(C1=CC=C(C=C1)C2CC2)O.C1CCC(CC1)NS(=O)(=O)[O-]", "cid": 34775, "name": "Compound_34775", "mw": 370.52 }, { "smiles": "CNCC(C1=CC=C(C=C1)C2CC2)O", "cid": 34776, "name": "Compound_34776", "mw": 191.27 }, { "smiles": "C1=CC(=CC(=C1)C=O)C=O", "cid": 34777, "name": "Compound_34777", "mw": 134.13 }, { "smiles": "CC1=C2C(=CSC2=CC=C1)C", "cid": 34778, "name": "Compound_34778", "mw": 162.26 }, { "smiles": "CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@H](C4=CC=CC=C4)O)SC2)C(=O)O", "cid": 34780, "name": "Compound_34780", "mw": 462.51 }, { "smiles": "COC1=C2CCC[C@@H](C2=C(C=C1)Cl)[NH3+].[Cl-]", "cid": 34782, "name": "Compound_34782", "mw": 248.15 }, { "smiles": "COC1=C2CCC[C@@H](C2=C(C=C1)Cl)N", "cid": 34783, "name": "Compound_34783", "mw": 211.69 }, { "smiles": "COC1=C2CCCC(C2=C(C=C1)Cl)[NH3+].[Cl-]", "cid": 34784, "name": "Compound_34784", "mw": 248.15 }, { "smiles": "COC1=C2CCCC(C2=C(C=C1)Cl)N", "cid": 34785, "name": "Compound_34785", "mw": 211.69 }, { "smiles": "C[NH+](C)[C@H]1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", "cid": 34786, "name": "Compound_34786", "mw": 276.21 }, { "smiles": "CN(C)[C@H]1CCCC2=C(C=CC(=C12)Cl)OC", "cid": 34787, "name": "Compound_34787", "mw": 239.75 }, { "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", "cid": 34788, "name": "Compound_34788", "mw": 276.21 }, { "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)Cl)OC", "cid": 34789, "name": "Compound_34789", "mw": 239.75 }, { "smiles": "C[NH2+][C@H]1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", "cid": 34790, "name": "Compound_34790", "mw": 262.18 }, { "smiles": "CN[C@H]1CCCC2=C(C=CC(=C12)Cl)OC", "cid": 34791, "name": "Compound_34791", "mw": 225.72 }, { "smiles": "C[NH2+]C1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", "cid": 34792, "name": "Compound_34792", "mw": 262.18 }, { "smiles": "CNC1CCCC2=C(C=CC(=C12)Cl)OC", "cid": 34793, "name": "Compound_34793", "mw": 225.72 }, { "smiles": "CC[NH2+][C@H]1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", "cid": 34794, "name": "Compound_34794", "mw": 276.21 }, { "smiles": "CCN[C@H]1CCCC2=C(C=CC(=C12)Cl)OC", "cid": 34795, "name": "Compound_34795", "mw": 239.75 }, { "smiles": "CC[NH2+]C1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", "cid": 34796, "name": "Compound_34796", "mw": 276.21 }, { "smiles": "CCNC1CCCC2=C(C=CC(=C12)Cl)OC", "cid": 34797, "name": "Compound_34797", "mw": 239.75 }, { "smiles": "CC[NH2+]C1CCCC2=C1C=CC=C2OC.[Cl-]", "cid": 34798, "name": "Compound_34798", "mw": 241.76 }, { "smiles": "CCNC1CCCC2=C1C=CC=C2OC", "cid": 34799, "name": "Compound_34799", "mw": 205.3 }, { "smiles": "CC[NH2+][C@H]1CCCC2=C1C=CC=C2OC.[Cl-]", "cid": 34800, "name": "Compound_34800", "mw": 241.76 }, { "smiles": "CC(=O)OC1=C(C=C(C=C1OC)C=CC(=O)N2CCCO2)OC", "cid": 34801, "name": "Compound_34801", "mw": 321.33 }, { "smiles": "C(C[As](Cl)Cl)Cl", "cid": 34802, "name": "Compound_34802", "mw": 209.34 }, { "smiles": "C(CNC1=NC(=NC(=N1)Cl)NCCCO)CO", "cid": 34803, "name": "Compound_34803", "mw": 261.71 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)C=O", "cid": 34804, "name": "Compound_34804", "mw": 194.23 }, { "smiles": "CC=CCC=CC(=O)C", "cid": 34805, "name": "Compound_34805", "mw": 124.18 }, { "smiles": "CCOCC(=O)NC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2)C", "cid": 34806, "name": "Compound_34806", "mw": 297.35 }, { "smiles": "C[NH+](C)CCC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2.[Cl-]", "cid": 34807, "name": "Compound_34807", "mw": 319.83 }, { "smiles": "CN(C)CCC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2", "cid": 34808, "name": "Compound_34808", "mw": 283.37 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC=C(C3=C2O)O", "cid": 34809, "name": "Compound_34809", "mw": 210.23 }, { "smiles": "CCC1=CC(=CC(=C1)OC(=O)NC)CC", "cid": 34810, "name": "Compound_34810", "mw": 207.27 }, { "smiles": "CCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCC.[Cl-].[Cl-]", "cid": 34811, "name": "Compound_34811", "mw": 585.74 }, { "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Cl-].[Cl-]", "cid": 34813, "name": "Compound_34813", "mw": 694.1 }, { "smiles": "CCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCC.[I-].[I-]", "cid": 34815, "name": "Compound_34815", "mw": 680.63 }, { "smiles": "CCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCC.[I-].[I-]", "cid": 34816, "name": "Compound_34816", "mw": 708.68 }, { "smiles": "CCCCCCCCCCCCOC(=O)C[N+](C)(C)CCN(C)C.[Cl-]", "cid": 34817, "name": "Compound_34817", "mw": 379.03 }, { "smiles": "CCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCC.[I-].[I-]", "cid": 34819, "name": "Compound_34819", "mw": 624.52 }, { "smiles": "CCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCC.[I-].[I-]", "cid": 34821, "name": "Compound_34821", "mw": 652.57 }, { "smiles": "CC[NH+](CC)CCN1CC2=CC=CC=C2CCC3=CC=CC=C3C1.[Cl-]", "cid": 34823, "name": "Compound_34823", "mw": 358.96 }, { "smiles": "CCN(CC)CCN1CC2=CC=CC=C2CCC3=CC=CC=C3C1", "cid": 34824, "name": "Compound_34824", "mw": 322.5 }, { "smiles": "CC(CN1CC2=CC=CC=C2CCC3=CC=CC=C3C1)[NH+](C)C.[Cl-]", "cid": 34825, "name": "Compound_34825", "mw": 344.93 }, { "smiles": "CC(CN1CC2=CC=CC=C2CCC3=CC=CC=C3C1)N(C)C", "cid": 34826, "name": "Compound_34826", "mw": 308.47 }, { "smiles": "C=CCN1CC2=CC=CC=C2CCC3=CC=CC=C3C1", "cid": 34827, "name": "Compound_34827", "mw": 263.38 }, { "smiles": "COC1=CC2=C(C=C1)SC=C2CC[NH3+].[Cl-]", "cid": 34828, "name": "Compound_34828", "mw": 243.76 }, { "smiles": "COC1=CC2=C(C=C1)SC=C2CCN", "cid": 34829, "name": "Compound_34829", "mw": 207.3 }, { "smiles": "COC1=CC2=C(C=C1)SC=C2CC(=O)O", "cid": 34830, "name": "Compound_34830", "mw": 222.26 }, { "smiles": "CC(C)(C)C1=C(SC=C1)C(C)(C)C.CC(C)(C)C1=CC=C(S1)C(C)(C)C.CC(C)(C)C1=CSC=C1C(C)(C)C", "cid": 34831, "name": "Compound_34831", "mw": 589.08 }, { "smiles": "CC(C)(C)C1=C(SC=C1)C(C)(C)C", "cid": 34832, "name": "Compound_34832", "mw": 196.36 }, { "smiles": "CC(C)(C)C1=CC=C(S1)C(C)(C)C", "cid": 34833, "name": "Compound_34833", "mw": 196.36 }, { "smiles": "CC(C)(C)C1=CSC=C1C(C)(C)C", "cid": 34834, "name": "Compound_34834", "mw": 196.36 }, { "smiles": "C1CCN(CC1)C2=NC(=NC(=N2)N)CN3CCC4=CC=CC=C4C3", "cid": 34835, "name": "Compound_34835", "mw": 324.43 }, { "smiles": "C1CN(CC2=CC=CC=C21)CC3=NC(=NC(=N3)N4CCOCC4)N", "cid": 34836, "name": "Compound_34836", "mw": 326.4 }, { "smiles": "C1CCN(CC1)CC2=NC(=NC(=N2)N3CCC4=CC=CC=C4C3)N", "cid": 34837, "name": "Compound_34837", "mw": 324.43 }, { "smiles": "C1CCN(C1)CC2=NC(=NC(=N2)N3CCC4=CC=CC=C4C3)N", "cid": 34838, "name": "Compound_34838", "mw": 310.41 }, { "smiles": "CN1CCN(CC1)CC2=NC(=NC(=N2)N3CCC4=CC=CC=C4C3)N", "cid": 34839, "name": "Compound_34839", "mw": 339.45 }, { "smiles": "C1CN(CC2=CC=CC=C21)C3=NC(=NC(=N3)N)CN4CCN(CC4)C5=CC=CC=C5", "cid": 34840, "name": "Compound_34840", "mw": 401.52 }, { "smiles": "CN(C)CCCN1CC2=CC=CC=C2CCC3=CC=CC=C3C1", "cid": 34842, "name": "Compound_34842", "mw": 308.47 }, { "smiles": "C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)N)CC3=CC4=C(C=C3)OCO4.Cl.Cl.Cl", "cid": 34843, "name": "Compound_34843", "mw": 491.85 }, { "smiles": "C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)N)CC3=CC4=C(C=C3)OCO4", "cid": 34844, "name": "Compound_34844", "mw": 382.46 }, { "smiles": "C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)N)C3=NC=CC=N3", "cid": 34845, "name": "Compound_34845", "mw": 326.4 }, { "smiles": "C1C[NH+](CC[NH+]1CC[NH2+]C(=O)C2=C(C=C(C=C2)N)Cl)CC3=CC4=C(C=C3)OCO4.[Cl-].[Cl-].[Cl-]", "cid": 34846, "name": "Compound_34846", "mw": 526.29 }, { "smiles": "C1CN(CCN1CCNC(=O)C2=C(C=C(C=C2)N)Cl)CC3=CC4=C(C=C3)OCO4", "cid": 34847, "name": "Compound_34847", "mw": 416.91 }, { "smiles": "C1C(=O)NC(=O)N1OCC2=CC=CC=C2", "cid": 34850, "name": "Compound_34850", "mw": 206.2 }, { "smiles": "CC1C(=O)NC(=O)N1OCC2=CC=CC=C2", "cid": 34851, "name": "Compound_34851", "mw": 220.23 }, { "smiles": "CN1C(=O)CN(C1=O)OCC2=CC=C(C=C2)Cl", "cid": 34852, "name": "Compound_34852", "mw": 254.67 }, { "smiles": "C1C(=O)NC(=O)N1OCCOC2=C(C=C(C=C2)Cl)Cl", "cid": 34853, "name": "Compound_34853", "mw": 305.12 }, { "smiles": "C1C(=O)N(C(=O)N1)OCC2=CC=CC=C2", "cid": 34854, "name": "Compound_34854", "mw": 206.2 }, { "smiles": "CC1=CC2=C(C=C1)NC=C2CN(C)C", "cid": 34855, "name": "Compound_34855", "mw": 188.27 }, { "smiles": "CCC1=CC(=C(C=C1)O)C.CCC1=C(C(=CC=C1)O)C.CCC1=C(C=C(C=C1)C)O", "cid": 34856, "name": "Compound_34856", "mw": 408.58 }, { "smiles": "CCC1=CC(=C(C=C1)O)C", "cid": 34857, "name": "Compound_34857", "mw": 136.19 }, { "smiles": "CCC1=C(C(=CC=C1)O)C", "cid": 34858, "name": "Compound_34858", "mw": 136.19 }, { "smiles": "CC1=C2C=C(C3=CC=CC(=C3C2=CC=C1)C)C", "cid": 34859, "name": "Compound_34859", "mw": 220.31 }, { "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.[I-].[I-]", "cid": 34860, "name": "Compound_34860", "mw": 877.0 }, { "smiles": "CC1=NN=C(S1)SCC2=C(N3C([C@@H](C3=O)N)SC2)C(=O)O", "cid": 34862, "name": "Compound_34862", "mw": 344.44 }, { "smiles": "CN(C)CC(=O)C1=CNC2=CC=CC=C21", "cid": 34863, "name": "Compound_34863", "mw": 202.26 }, { "smiles": "C1CCN(CC1)CC(=O)C2=CNC3=CC=CC=C32", "cid": 34864, "name": "Compound_34864", "mw": 242.32 }, { "smiles": "C1COCCN1CC(=O)C2=CNC3=CC=CC=C32", "cid": 34865, "name": "Compound_34865", "mw": 244.29 }, { "smiles": "CC(C)(C)C(=O)C(Br)Br", "cid": 34866, "name": "Compound_34866", "mw": 257.95 }, { "smiles": "CCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC.[Cl-].[Cl-]", "cid": 34867, "name": "Compound_34867", "mw": 754.07 }, { "smiles": "C1CC2=CC=CC=C2C(C3=CC=CC=C31)[NH2+]CCCCCCC(=O)O.[Cl-]", "cid": 34869, "name": "Compound_34869", "mw": 373.92 }, { "smiles": "C1CC2=CC=CC=C2C(C3=CC=CC=C31)NCCCCCCC(=O)O", "cid": 34870, "name": "Compound_34870", "mw": 337.46 }, { "smiles": "CCC1=C(C=CC(=C1)Cl)N", "cid": 34871, "name": "Compound_34871", "mw": 155.63 }, { "smiles": "CC1=CC(=C(C=C1)C)CC(C)CC(=O)O", "cid": 34872, "name": "Compound_34872", "mw": 206.28 }, { "smiles": "CC1=CC2=C(C=CC3=CC=CC=C32)C4=C1C5=CC=CC=C5C=C4", "cid": 34873, "name": "Compound_34873", "mw": 292.38 }, { "smiles": "CC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]", "cid": 34875, "name": "Compound_34875", "mw": 412.32 }, { "smiles": "COC1=C(C=C(C=C1)C(=O)N2CCCO2)OC", "cid": 34876, "name": "Compound_34876", "mw": 237.25 }, { "smiles": "C1CC2CCC(C(C1)C2(C3=CC=CC=C3)O)N4CCN(CC4)C5=CC=CC=C5", "cid": 34877, "name": "Compound_34877", "mw": 376.54 }, { "smiles": "C1CCC(CC1)N=C(N)NC2C[NH2+]C2.OS(=O)(=O)[O-]", "cid": 34878, "name": "Compound_34878", "mw": 294.38 }, { "smiles": "C1CCC(CC1)N=C(N)NC2CNC2", "cid": 34879, "name": "Compound_34879", "mw": 196.3 }, { "smiles": "CCOC(=O)C(=CC1=CC=CS1)C(=O)OCC", "cid": 34880, "name": "Compound_34880", "mw": 254.31 }, { "smiles": "CC(C)(C)C(=O)C1=CC(=C(C=C1)OC)OC", "cid": 34881, "name": "Compound_34881", "mw": 222.28 }, { "smiles": "CC1=CC(=C(C=C1)C)CCC(C)C(=O)O", "cid": 34882, "name": "Compound_34882", "mw": 206.28 }, { "smiles": "CC1=CCC2=C(C=CC(=C2C1)C)C", "cid": 34883, "name": "Compound_34883", "mw": 172.27 }, { "smiles": "CC1CC2=C(C=CC(=C2C=C1)C)C", "cid": 34884, "name": "Compound_34884", "mw": 172.27 }, { "smiles": "CC1=CC(=NN(C1=O)CC[N+](C)(C)C)C2=CC=CC=C2.[I-]", "cid": 34885, "name": "Compound_34885", "mw": 399.28 }, { "smiles": "COC1=CC2=C(C=C1)OC(=C2)[N+](=O)[O-]", "cid": 34887, "name": "Compound_34887", "mw": 193.16 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Br)Br)C(Br)Br", "cid": 34888, "name": "Compound_34888", "mw": 467.78 }, { "smiles": "CC1=NC(=NC(=N1)N)C(Br)(Br)Br", "cid": 34889, "name": "Compound_34889", "mw": 360.83 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Br)(Br)Br)C", "cid": 34890, "name": "Compound_34890", "mw": 388.89 }, { "smiles": "C1(=NC(=NC(=N1)N)C(Br)(Br)Br)C(Br)(Br)Br", "cid": 34891, "name": "Compound_34891", "mw": 597.52 }, { "smiles": "CNC1=NC(=NC(=N1)C(Br)(Br)Br)C(Br)(Br)Br", "cid": 34892, "name": "Compound_34892", "mw": 611.55 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Br)(Br)Br)C(Br)(Br)Br", "cid": 34893, "name": "Compound_34893", "mw": 625.58 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)C(Br)(Br)Br)C(Br)(Br)Br", "cid": 34894, "name": "Compound_34894", "mw": 673.62 }, { "smiles": "CCC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 34895, "name": "Compound_34895", "mw": 241.51 }, { "smiles": "C(CCl)C1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 34896, "name": "Compound_34896", "mw": 275.95 }, { "smiles": "C(C(C1=NC(=NC(=N1)N)C(Cl)(Cl)Cl)(Cl)Cl)Cl", "cid": 34897, "name": "Compound_34897", "mw": 344.84 }, { "smiles": "C(CBr)C1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 34898, "name": "Compound_34898", "mw": 320.4 }, { "smiles": "C=CC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 34899, "name": "Compound_34899", "mw": 239.49 }, { "smiles": "CCC1=NC(=NC(=N1)NC)CC", "cid": 34900, "name": "Compound_34900", "mw": 166.23 }, { "smiles": "CC(C1=NC(=NC(=N1)N)C(C)(Cl)Cl)(Cl)Cl", "cid": 34901, "name": "Compound_34901", "mw": 289.98 }, { "smiles": "CC(C1=NC(=NC(=N1)NC)C(C)(Cl)Cl)(Cl)Cl", "cid": 34902, "name": "Compound_34902", "mw": 304.01 }, { "smiles": "CCNC1=NC(=NC(=N1)C(C)(Cl)Cl)C(C)(Cl)Cl", "cid": 34903, "name": "Compound_34903", "mw": 318.03 }, { "smiles": "C(C(C1=NC(=NC(=N1)N)C(CCl)(Cl)Cl)(Cl)Cl)Cl", "cid": 34904, "name": "Compound_34904", "mw": 358.87 }, { "smiles": "CC(C)C1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 34905, "name": "Compound_34905", "mw": 255.54 }, { "smiles": "CCCCC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 34906, "name": "Compound_34906", "mw": 269.56 }, { "smiles": "CCC(C)C1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 34907, "name": "Compound_34907", "mw": 269.56 }, { "smiles": "CCCCCC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 34908, "name": "Compound_34908", "mw": 283.59 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)C(Br)(Br)Br)C(Br)(Br)Br)Cl", "cid": 34909, "name": "Compound_34909", "mw": 708.07 }, { "smiles": "CC(C)CC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 34910, "name": "Compound_34910", "mw": 269.56 }, { "smiles": "CCCC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 34911, "name": "Compound_34911", "mw": 255.54 }, { "smiles": "BC#N.CN(C)C", "cid": 34912, "name": "Compound_34912", "mw": 97.96 }, { "smiles": "CC(C)(C1=NC(=NC(=N1)N)N)Cl", "cid": 34915, "name": "Compound_34915", "mw": 187.63 }, { "smiles": "CC(C)CC1=NC(=NC(=N1)N)N", "cid": 34916, "name": "Compound_34916", "mw": 167.22 }, { "smiles": "CCC(C)C1=NC(=NC(=N1)N)N", "cid": 34917, "name": "Compound_34917", "mw": 167.22 }, { "smiles": "CCCCCCCCCC1=NC(=NC(=N1)NC(C)C)NC(C)C", "cid": 34918, "name": "Compound_34918", "mw": 321.51 }, { "smiles": "CCCCCCCCCCCCCCCCC(C1=NC(=NC(=N1)N)N)(Cl)Cl", "cid": 34919, "name": "Compound_34919", "mw": 418.46 }, { "smiles": "C1=CC(=C(C=C1C2=NC(=NC(=N2)N)N)Cl)Cl", "cid": 34920, "name": "Compound_34920", "mw": 256.1 }, { "smiles": "COC1=CC=C(C=C1)C2=NC(=NC(=N2)N)N", "cid": 34921, "name": "Compound_34921", "mw": 217.23 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C3=NC(=NC(=N3)N)N", "cid": 34922, "name": "Compound_34922", "mw": 237.27 }, { "smiles": "CCOCCC1=NC(=NC(=N1)N)N", "cid": 34923, "name": "Compound_34923", "mw": 183.22 }, { "smiles": "CC(=O)CC1=NC(=NC(=N1)N)N", "cid": 34924, "name": "Compound_34924", "mw": 167.17 }, { "smiles": "CCC(=O)CC1=NC(=NC(=N1)N)N", "cid": 34925, "name": "Compound_34925", "mw": 181.2 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)F)NC(C)C", "cid": 34926, "name": "Compound_34926", "mw": 213.26 }, { "smiles": "C=CCNC1=NC(=NC(=N1)N)Cl", "cid": 34927, "name": "Compound_34927", "mw": 185.62 }, { "smiles": "CCCCCCNC1=NC(=NC(=N1)Cl)NCCCCCC", "cid": 34928, "name": "Compound_34928", "mw": 313.88 }, { "smiles": "CCCCCCCCCCCCNC1=NC(=NC(=N1)Cl)NCCCCCCCCCCCC", "cid": 34929, "name": "Compound_34929", "mw": 482.2 }, { "smiles": "C1=CC=C(C=C1)CNC2=NC(=NC(=N2)Cl)NCC3=CC=CC=C3", "cid": 34930, "name": "Compound_34930", "mw": 325.8 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)NC2=CC=C(C=C2)Cl)Cl", "cid": 34931, "name": "Compound_34931", "mw": 298.18 }, { "smiles": "C1=CC(=C(C=C1NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)Cl)Cl)Cl)Cl", "cid": 34932, "name": "Compound_34932", "mw": 435.53 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)NC3=NC(=NC(=N3)Cl)NC4=CC=CC5=CC=CC=C54", "cid": 34933, "name": "Compound_34933", "mw": 397.87 }, { "smiles": "CC1=NC(=NC(=N1)N(CCC#N)CCC#N)N(CCC#N)CCC#N", "cid": 34934, "name": "Compound_34934", "mw": 337.39 }, { "smiles": "CC1=NC(=NC(=N1)NC(=O)C)N", "cid": 34935, "name": "Compound_34935", "mw": 167.17 }, { "smiles": "CC1=NC(=NC(=N1)NC(=O)C)NC(=O)C", "cid": 34936, "name": "Compound_34936", "mw": 209.21 }, { "smiles": "C(=[N+]=[N-])C1=NC(=NC(=N1)N)N", "cid": 34938, "name": "Compound_34938", "mw": 151.13 }, { "smiles": "CCNC1=NC(=NC(=N1)C=[N+]=[N-])NCC", "cid": 34939, "name": "Compound_34939", "mw": 207.24 }, { "smiles": "CCNC1=NC(=NC(=N1)N)C(F)(F)F", "cid": 34940, "name": "Compound_34940", "mw": 207.16 }, { "smiles": "CCNC1=NC(=NC(=N1)N)CCl", "cid": 34941, "name": "Compound_34941", "mw": 187.63 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)CCl", "cid": 34942, "name": "Compound_34942", "mw": 235.68 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)N)CCl)Cl", "cid": 34943, "name": "Compound_34943", "mw": 270.12 }, { "smiles": "CCNC1=NC(=NC(=N1)CCl)NCC", "cid": 34944, "name": "Compound_34944", "mw": 215.69 }, { "smiles": "C1(=NC(=NC(=N1)N)N)C(Cl)Cl", "cid": 34945, "name": "Compound_34945", "mw": 194.03 }, { "smiles": "CCNC1=NC(=NC(=N1)N)C(Cl)Cl", "cid": 34946, "name": "Compound_34946", "mw": 222.08 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)C(Cl)Cl", "cid": 34947, "name": "Compound_34947", "mw": 270.12 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)Cl)NCC", "cid": 34948, "name": "Compound_34948", "mw": 250.13 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)C(Cl)(Cl)Cl", "cid": 34949, "name": "Compound_34949", "mw": 304.57 }, { "smiles": "CN(C)C1=NC(=NC(=N1)NN)C(Cl)(Cl)Cl", "cid": 34950, "name": "Compound_34950", "mw": 271.54 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)N)C(Cl)(Cl)Cl)Cl", "cid": 34951, "name": "Compound_34951", "mw": 339.01 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC=CC=C3", "cid": 34952, "name": "Compound_34952", "mw": 380.67 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC=C(C=C3)Cl)Cl", "cid": 34953, "name": "Compound_34953", "mw": 449.56 }, { "smiles": "CCC(=O)NC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 34954, "name": "Compound_34954", "mw": 284.53 }, { "smiles": "CCCCN(CCCC)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34955, "name": "Compound_34955", "mw": 443.03 }, { "smiles": "CC(C)CN(CC(C)C)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34956, "name": "Compound_34956", "mw": 443.03 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34957, "name": "Compound_34957", "mw": 406.91 }, { "smiles": "C1=CC=C(C(=C1)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", "cid": 34958, "name": "Compound_34958", "mw": 441.36 }, { "smiles": "C1=CC(=CC(=C1)Cl)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34959, "name": "Compound_34959", "mw": 441.36 }, { "smiles": "C1=CC(=C(C=C1Cl)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", "cid": 34960, "name": "Compound_34960", "mw": 475.8 }, { "smiles": "C1=CC(=C(C=C1NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl)Cl", "cid": 34961, "name": "Compound_34961", "mw": 475.8 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34962, "name": "Compound_34962", "mw": 510.25 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34963, "name": "Compound_34963", "mw": 579.14 }, { "smiles": "C1=CC(=CC(=C1)Br)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34964, "name": "Compound_34964", "mw": 485.81 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Br", "cid": 34965, "name": "Compound_34965", "mw": 485.81 }, { "smiles": "CC1=CC=CC=C1NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34966, "name": "Compound_34966", "mw": 420.94 }, { "smiles": "CC1=CC(=CC=C1)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34967, "name": "Compound_34967", "mw": 420.94 }, { "smiles": "CC1=CC=C(C=C1)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34968, "name": "Compound_34968", "mw": 420.94 }, { "smiles": "COC1=CC=CC=C1NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34969, "name": "Compound_34969", "mw": 436.94 }, { "smiles": "COC1=CC=C(C=C1)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34970, "name": "Compound_34970", "mw": 436.94 }, { "smiles": "CCOC1=CC=CC=C1NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34971, "name": "Compound_34971", "mw": 450.97 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)[N+](=O)[O-]", "cid": 34972, "name": "Compound_34972", "mw": 451.91 }, { "smiles": "CN(C1=CC=CC=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34973, "name": "Compound_34973", "mw": 420.94 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2NC3=NC(=NC(=N3)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34974, "name": "Compound_34974", "mw": 456.97 }, { "smiles": "C1=CSC(=N1)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34975, "name": "Compound_34975", "mw": 413.93 }, { "smiles": "C1=CC=NC(=C1)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34976, "name": "Compound_34976", "mw": 407.9 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34977, "name": "Compound_34977", "mw": 485.01 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NNC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34978, "name": "Compound_34978", "mw": 500.02 }, { "smiles": "C1(=NC(=NC(=N1)NSC(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34979, "name": "Compound_34979", "mw": 480.25 }, { "smiles": "CCCCN(C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)SC(Cl)(Cl)Cl", "cid": 34980, "name": "Compound_34980", "mw": 536.35 }, { "smiles": "CC(=O)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34981, "name": "Compound_34981", "mw": 372.85 }, { "smiles": "CCC(=O)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34982, "name": "Compound_34982", "mw": 386.88 }, { "smiles": "CC1=NC(=NC(=N1)N)C(Br)Br", "cid": 34983, "name": "Compound_34983", "mw": 281.94 }, { "smiles": "C1(=NC(=NC(=N1)N)C(Br)Br)C(Br)Br", "cid": 34984, "name": "Compound_34984", "mw": 439.73 }, { "smiles": "CC1=NC(=NC(=N1)NC(C)(C)C)C(Cl)(Cl)Cl", "cid": 34985, "name": "Compound_34985", "mw": 283.59 }, { "smiles": "CCCCCC(CC)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", "cid": 34986, "name": "Compound_34986", "mw": 339.7 }, { "smiles": "CC1=NC(=NC(=N1)NC(C)(C)CC(C)(C)C)C(Cl)(Cl)Cl", "cid": 34987, "name": "Compound_34987", "mw": 339.7 }, { "smiles": "CCCN(CCC)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", "cid": 34988, "name": "Compound_34988", "mw": 311.64 }, { "smiles": "CCCCN(CCCC)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", "cid": 34989, "name": "Compound_34989", "mw": 339.7 }, { "smiles": "CC1=NC(=NC(=N1)NC2=CC=CC=C2)C(Cl)(Cl)Cl", "cid": 34990, "name": "Compound_34990", "mw": 303.58 }, { "smiles": "CC1=NC(=NC(=N1)N(CCC#N)CCC#N)C(Cl)(Cl)Cl", "cid": 34991, "name": "Compound_34991", "mw": 333.61 }, { "smiles": "CC1=NC(=NC(=N1)NC=O)C(Cl)(Cl)Cl", "cid": 34992, "name": "Compound_34992", "mw": 255.49 }, { "smiles": "CC1=NC(=NC(=N1)NC(=O)C)C(Cl)(Cl)Cl", "cid": 34993, "name": "Compound_34993", "mw": 269.52 }, { "smiles": "CCC(=O)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", "cid": 34994, "name": "Compound_34994", "mw": 283.55 }, { "smiles": "CC1=NC(=NC(=N1)NC(=O)C(C)C)C(Cl)(Cl)Cl", "cid": 34995, "name": "Compound_34995", "mw": 297.57 }, { "smiles": "C1(=NC(=NC(=N1)N)C(Cl)(Cl)Cl)C(Cl)Cl", "cid": 34996, "name": "Compound_34996", "mw": 296.37 }, { "smiles": "C1(=NC(=NC(=N1)NO)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34997, "name": "Compound_34997", "mw": 346.82 }, { "smiles": "CC(C)(C)CC(C)(C)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34998, "name": "Compound_34998", "mw": 443.03 }, { "smiles": "CC1=NC(=NC(=N1)NSC(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 34999, "name": "Compound_34999", "mw": 376.91 }, { "smiles": "C(C1=NC(=NC(=N1)N)C(Cl)(Cl)Cl)Cl", "cid": 35000, "name": "Compound_35000", "mw": 261.93 }, { "smiles": "C1=CC(=CC=C1S(=O)(=O)NNC2=NC(=NC(=N2)Cl)Cl)Cl", "cid": 35001, "name": "Compound_35001", "mw": 354.61 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NNC2=NC(=NC(=N2)Cl)Cl", "cid": 35002, "name": "Compound_35002", "mw": 334.19 }, { "smiles": "CCNC1=NC(=NC(=N1)Br)Br", "cid": 35003, "name": "Compound_35003", "mw": 281.94 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)Br)Br", "cid": 35004, "name": "Compound_35004", "mw": 329.98 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)Br)Br)Cl", "cid": 35005, "name": "Compound_35005", "mw": 364.43 }, { "smiles": "CCCCCCNC1=NC(=NC(=N1)Cl)OC", "cid": 35006, "name": "Compound_35006", "mw": 244.73 }, { "smiles": "COC1=NC(=NC(=N1)NC2=CC=CC=C2)Cl", "cid": 35007, "name": "Compound_35007", "mw": 236.66 }, { "smiles": "CCNC1=NC(=NC(=N1)Cl)OCC(C)C", "cid": 35008, "name": "Compound_35008", "mw": 230.7 }, { "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)N)F", "cid": 35009, "name": "Compound_35009", "mw": 206.18 }, { "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)N)Cl", "cid": 35010, "name": "Compound_35010", "mw": 222.63 }, { "smiles": "CCNC1=NC(=NC(=N1)Cl)OC2=CC=CC=C2", "cid": 35011, "name": "Compound_35011", "mw": 250.69 }, { "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)N)Br", "cid": 35012, "name": "Compound_35012", "mw": 267.09 }, { "smiles": "CSC1=NC(=NC(=N1)N)Cl", "cid": 35013, "name": "Compound_35013", "mw": 176.63 }, { "smiles": "CCNC1=NC(=NC(=N1)Cl)SC", "cid": 35014, "name": "Compound_35014", "mw": 204.69 }, { "smiles": "CSC1=NC(=NC(=N1)NC2=CC=CC=C2)Cl", "cid": 35015, "name": "Compound_35015", "mw": 252.73 }, { "smiles": "C1=CC=C(C=C1)SC2=NC(=NC(=N2)N)Cl", "cid": 35016, "name": "Compound_35016", "mw": 238.7 }, { "smiles": "CNC1=NC(=NC(=N1)OC)OC", "cid": 35017, "name": "Compound_35017", "mw": 170.17 }, { "smiles": "CCCCNC1=NC(=NC(=N1)OC)OC", "cid": 35018, "name": "Compound_35018", "mw": 212.25 }, { "smiles": "COC1=NC(=NC(=N1)NCC2=CC=CC=C2)OC", "cid": 35019, "name": "Compound_35019", "mw": 246.27 }, { "smiles": "COC1=NC(=NC(=N1)NC2=CC=CC=C2)OC", "cid": 35020, "name": "Compound_35020", "mw": 232.24 }, { "smiles": "COC1=NC(=NC(=N1)NC2=CC=C(C=C2)Br)OC", "cid": 35021, "name": "Compound_35021", "mw": 311.14 }, { "smiles": "COC1=NC(=NC(=N1)NC2=CC=C(C=C2)[N+](=O)[O-])OC", "cid": 35022, "name": "Compound_35022", "mw": 277.24 }, { "smiles": "CN(C1=CC=CC=C1)C2=NC(=NC(=N2)OC)OC", "cid": 35023, "name": "Compound_35023", "mw": 246.27 }, { "smiles": "CCNC1=NC(=NC(=N1)OCC)OCC", "cid": 35024, "name": "Compound_35024", "mw": 212.25 }, { "smiles": "CCOC1=NC(=NC(=N1)NC2=CC=CC=C2)OCC", "cid": 35025, "name": "Compound_35025", "mw": 260.3 }, { "smiles": "CCOC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)OCC", "cid": 35026, "name": "Compound_35026", "mw": 294.74 }, { "smiles": "CCCOC1=NC(=NC(=N1)N)OCCC", "cid": 35027, "name": "Compound_35027", "mw": 212.25 }, { "smiles": "C=CCOC1=NC(=NC(=N1)N)OCC=C", "cid": 35028, "name": "Compound_35028", "mw": 208.22 }, { "smiles": "CCNC1=NC(=NC(=N1)OCC=C)OCC=C", "cid": 35029, "name": "Compound_35029", "mw": 236.27 }, { "smiles": "CC(C)OC1=NC(=NC(=N1)N)OC(C)C", "cid": 35030, "name": "Compound_35030", "mw": 212.25 }, { "smiles": "C1=CC=C(C(=C1)OC2=NC(=NC(=N2)N)OC3=CC=CC=C3Cl)Cl", "cid": 35031, "name": "Compound_35031", "mw": 349.18 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)OC3=CC=CC=C3Cl)OC4=CC=CC=C4Cl", "cid": 35032, "name": "Compound_35032", "mw": 425.28 }, { "smiles": "C1=CC(=CC=C1OC2=NC(=NC(=N2)N)OC3=CC=C(C=C3)Cl)Cl", "cid": 35033, "name": "Compound_35033", "mw": 349.18 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)OC3=CC=C(C=C3)Cl)OC4=CC=C(C=C4)Cl", "cid": 35034, "name": "Compound_35034", "mw": 425.28 }, { "smiles": "COC1=NC(=NC(=N1)N)SC", "cid": 35035, "name": "Compound_35035", "mw": 172.21 }, { "smiles": "CSC1=NC(=NC(=N1)N)SC", "cid": 35036, "name": "Compound_35036", "mw": 188.28 }, { "smiles": "CC(=O)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NC(=O)C", "cid": 35037, "name": "Compound_35037", "mw": 312.54 }, { "smiles": "CCN(C1=NC(=NC(=N1)C(Cl)(Cl)Cl)N(CC)C(=O)C)C(=O)C", "cid": 35038, "name": "Compound_35038", "mw": 368.65 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)CBr", "cid": 35041, "name": "Compound_35041", "mw": 280.13 }, { "smiles": "CCNC1=NC(=NC(=N1)CBr)NCC", "cid": 35042, "name": "Compound_35042", "mw": 260.14 }, { "smiles": "C1(=NC(=NC(=N1)N)N)C(Br)Br", "cid": 35043, "name": "Compound_35043", "mw": 282.93 }, { "smiles": "CCNC1=NC(=NC(=N1)N)C(Br)Br", "cid": 35044, "name": "Compound_35044", "mw": 310.98 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Br)Br)NCC", "cid": 35045, "name": "Compound_35045", "mw": 339.04 }, { "smiles": "CCNC1=NC(=NC(=N1)N)C(Br)(Br)Br", "cid": 35046, "name": "Compound_35046", "mw": 389.88 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)C(Br)(Br)Br", "cid": 35047, "name": "Compound_35047", "mw": 437.92 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)C(Br)(Br)Br)NC3=CC=CC=C3", "cid": 35048, "name": "Compound_35048", "mw": 514.02 }, { "smiles": "C(C1=NC(=NC(=N1)N)N)I", "cid": 35049, "name": "Compound_35049", "mw": 251.03 }, { "smiles": "CCNC1=NC(=NC(=N1)CI)NCC", "cid": 35050, "name": "Compound_35050", "mw": 307.14 }, { "smiles": "C1(=NC(=NC(=N1)N)N)C(I)I", "cid": 35051, "name": "Compound_35051", "mw": 376.93 }, { "smiles": "CCNC1=NC(=NC(=N1)C(I)I)NCC", "cid": 35052, "name": "Compound_35052", "mw": 433.04 }, { "smiles": "CCC1=NC(=NC(=N1)NC2=CC=CC=C2)N", "cid": 35053, "name": "Compound_35053", "mw": 215.26 }, { "smiles": "CC(C1=NC(=NC(=N1)N)N)Cl", "cid": 35054, "name": "Compound_35054", "mw": 173.61 }, { "smiles": "C(CCl)C1=NC(=NC(=N1)N)N", "cid": 35055, "name": "Compound_35055", "mw": 173.61 }, { "smiles": "CC(C1=NC(=NC(=N1)N)N)(Cl)Cl", "cid": 35056, "name": "Compound_35056", "mw": 208.05 }, { "smiles": "C(C(C1=NC(=NC(=N1)N)N)Cl)Cl", "cid": 35057, "name": "Compound_35057", "mw": 208.05 }, { "smiles": "C(C(C1=NC(=NC(=N1)N)N)(Cl)Cl)Cl", "cid": 35058, "name": "Compound_35058", "mw": 242.5 }, { "smiles": "C1(=NC(=NC(=N1)N)N)C(C(Cl)Cl)(Cl)Cl", "cid": 35059, "name": "Compound_35059", "mw": 276.94 }, { "smiles": "C1(=NC(=NC(=N1)N)N)C(C(Cl)(Cl)Cl)(Cl)Cl", "cid": 35060, "name": "Compound_35060", "mw": 311.39 }, { "smiles": "C(C(C1=NC(=NC(=N1)N)N)Br)Br", "cid": 35061, "name": "Compound_35061", "mw": 296.95 }, { "smiles": "CCCC1=NC(=NC(=N1)NC2=CC=CC=C2)N", "cid": 35062, "name": "Compound_35062", "mw": 229.29 }, { "smiles": "CC(C(C1=NC(=NC(=N1)N)N)(Cl)Cl)Cl", "cid": 35063, "name": "Compound_35063", "mw": 256.52 }, { "smiles": "C=CCNC1=NC(=NC(=N1)SC#N)NCC=C", "cid": 35064, "name": "Compound_35064", "mw": 248.31 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)SC#N)NC3=CC=CC=C3", "cid": 35065, "name": "Compound_35065", "mw": 320.38 }, { "smiles": "CCNC1=NC(=NC(=N1)N=C=S)NCC", "cid": 35066, "name": "Compound_35066", "mw": 224.29 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)N=C=S)NC(C)C", "cid": 35067, "name": "Compound_35067", "mw": 252.35 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)C#N)NC3=CC=CC=C3", "cid": 35068, "name": "Compound_35068", "mw": 288.31 }, { "smiles": "C1=CC=C(C(=C1)NC2=NC(=NC(=N2)N)N)Cl", "cid": 35071, "name": "Compound_35071", "mw": 236.67 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)Cl", "cid": 35072, "name": "Compound_35072", "mw": 236.67 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[N+](=O)[O-]", "cid": 35073, "name": "Compound_35073", "mw": 247.22 }, { "smiles": "CN(C1=CC=CC=C1)C2=NC(=NC(=N2)N)N", "cid": 35074, "name": "Compound_35074", "mw": 216.25 }, { "smiles": "C=CCNC1=NC(=NC(=N1)N)NCC=C", "cid": 35075, "name": "Compound_35075", "mw": 206.25 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)NC2=CC=C(C=C2)Cl)N", "cid": 35076, "name": "Compound_35076", "mw": 278.75 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)N)NC3=CC=C(C=C3)Cl)Cl", "cid": 35077, "name": "Compound_35077", "mw": 347.21 }, { "smiles": "CCNC1=NC(=NC(=N1)NC(C)C)NCC", "cid": 35078, "name": "Compound_35078", "mw": 224.31 }, { "smiles": "CCNC1=NC(=NC(=N1)NC2=CC=C(C=C2)Cl)NCC", "cid": 35079, "name": "Compound_35079", "mw": 292.77 }, { "smiles": "C=CCNC1=NC(=NC(=N1)NCC=C)NCC=C", "cid": 35080, "name": "Compound_35080", "mw": 246.32 }, { "smiles": "CCNC1=NC(=NC(=N1)NC2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)Cl", "cid": 35081, "name": "Compound_35081", "mw": 375.26 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2NC3=NC(=NC(=N3)NC4=CC=CC5=CC=CC=C54)NC6=CC=CC7=CC=CC=C76", "cid": 35082, "name": "Compound_35082", "mw": 504.6 }, { "smiles": "C(C(=O)NC1=NC(=NC(=N1)NC(=O)CCl)NC(=O)CCl)Cl", "cid": 35083, "name": "Compound_35083", "mw": 355.57 }, { "smiles": "C1(=NC(=NC(=N1)NC(=O)C(Cl)Cl)NC(=O)C(Cl)Cl)NC(=O)C(Cl)Cl", "cid": 35084, "name": "Compound_35084", "mw": 458.9 }, { "smiles": "C1(=NC(=NC(=N1)NC(=O)C(Cl)(Cl)Cl)NC(=O)C(Cl)(Cl)Cl)NC(=O)C(Cl)(Cl)Cl", "cid": 35085, "name": "Compound_35085", "mw": 562.24 }, { "smiles": "C1=CC(=CC=C1NC2=NC=NC=N2)Cl", "cid": 35086, "name": "Compound_35086", "mw": 206.64 }, { "smiles": "CCNC1=NC=NC(=N1)C", "cid": 35087, "name": "Compound_35087", "mw": 138.17 }, { "smiles": "C1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 35088, "name": "Compound_35088", "mw": 213.46 }, { "smiles": "CCC1=NC(=NC=N1)N", "cid": 35089, "name": "Compound_35089", "mw": 124.15 }, { "smiles": "CC1=NC(=NC(=N1)NC2=CC=CC=C2)C", "cid": 35090, "name": "Compound_35090", "mw": 200.25 }, { "smiles": "C(C1=NC(=NC(=N1)N)CCl)Cl", "cid": 35091, "name": "Compound_35091", "mw": 193.04 }, { "smiles": "CCNC1=NC(=NC(=N1)CCl)CCl", "cid": 35092, "name": "Compound_35092", "mw": 221.09 }, { "smiles": "CN(C)C1=NC(=NC(=N1)CCl)CCl", "cid": 35093, "name": "Compound_35093", "mw": 221.09 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)CCl)CCl", "cid": 35094, "name": "Compound_35094", "mw": 269.13 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)CCl)CCl)Cl", "cid": 35095, "name": "Compound_35095", "mw": 303.58 }, { "smiles": "C1(=NC(=NC(=N1)N)C(Cl)Cl)C(Cl)Cl", "cid": 35096, "name": "Compound_35096", "mw": 261.93 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)Cl)C(Cl)Cl", "cid": 35097, "name": "Compound_35097", "mw": 289.98 }, { "smiles": "CN(C)C1=NC(=NC(=N1)C(Cl)Cl)C(Cl)Cl", "cid": 35098, "name": "Compound_35098", "mw": 289.98 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)C(Cl)Cl)C(Cl)Cl", "cid": 35099, "name": "Compound_35099", "mw": 338.02 }, { "smiles": "CC1=NC(=NC(=N1)NC2=CC=C(C=C2)Cl)C", "cid": 35100, "name": "Compound_35100", "mw": 234.69 }, { "smiles": "CC(C)NC1=NC=NC=N1", "cid": 35101, "name": "Compound_35101", "mw": 138.17 }, { "smiles": "CCCNC1=NC(=NC(=N1)NCC)Br", "cid": 35102, "name": "Compound_35102", "mw": 260.14 }, { "smiles": "CCNC1=NC(=NC(=N1)Br)NCC=C", "cid": 35103, "name": "Compound_35103", "mw": 258.12 }, { "smiles": "CCNC1=NC(=NC(=N1)Br)NC(C)C", "cid": 35104, "name": "Compound_35104", "mw": 260.14 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)Br)NC(C)C", "cid": 35105, "name": "Compound_35105", "mw": 274.17 }, { "smiles": "CCNC1=NC(=NC(=N1)Br)N(CC)CC", "cid": 35106, "name": "Compound_35106", "mw": 274.17 }, { "smiles": "CCNC1=NC(=NC(=N1)N)OC", "cid": 35107, "name": "Compound_35107", "mw": 169.19 }, { "smiles": "CNC1=NC(=NC(=N1)OC)NC", "cid": 35108, "name": "Compound_35108", "mw": 169.19 }, { "smiles": "COC1=NC(=NC(=N1)NC2=CC=CC=C2)NC3=CC=CC=C3", "cid": 35109, "name": "Compound_35109", "mw": 293.33 }, { "smiles": "CCNC1=NC(=NC(=N1)OCC)NCC", "cid": 35110, "name": "Compound_35110", "mw": 211.27 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)OCC)N(CC)CC", "cid": 35111, "name": "Compound_35111", "mw": 267.38 }, { "smiles": "CCCOC1=NC(=NC(=N1)NCC)NCC", "cid": 35112, "name": "Compound_35112", "mw": 225.3 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)OC(C)C)NC(C)C", "cid": 35113, "name": "Compound_35113", "mw": 253.35 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)OC(C)C)N(CC)CC", "cid": 35114, "name": "Compound_35114", "mw": 281.4 }, { "smiles": "CCCCOC1=NC(=NC(=N1)NCC)NCC", "cid": 35115, "name": "Compound_35115", "mw": 239.32 }, { "smiles": "CCNC1=NC(=NC(=N1)OCC=C)NCC", "cid": 35116, "name": "Compound_35116", "mw": 223.28 }, { "smiles": "CCCCCOC1=NC(=NC(=N1)N)N", "cid": 35117, "name": "Compound_35117", "mw": 197.24 }, { "smiles": "CCNC1=NC(=NC(=N1)OCCOCC)NCC", "cid": 35118, "name": "Compound_35118", "mw": 255.32 }, { "smiles": "C1=CC=C(C=C1)COC2=NC(=NC(=N2)N)N", "cid": 35119, "name": "Compound_35119", "mw": 217.23 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)OC3=CC=CC=C3)NC4=CC=CC=C4", "cid": 35120, "name": "Compound_35120", "mw": 355.4 }, { "smiles": "C1=CC=C(C(=C1)OC2=NC(=NC(=N2)N)N)Cl", "cid": 35121, "name": "Compound_35121", "mw": 237.65 }, { "smiles": "C1=CC(=CC=C1OC2=NC(=NC(=N2)N)N)Cl", "cid": 35122, "name": "Compound_35122", "mw": 237.65 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=NC(=NC(=N2)N)N", "cid": 35123, "name": "Compound_35123", "mw": 248.2 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)SC)N(CC)CC", "cid": 35124, "name": "Compound_35124", "mw": 269.42 }, { "smiles": "CCSC1=NC(=NC(=N1)N)N", "cid": 35125, "name": "Compound_35125", "mw": 171.23 }, { "smiles": "CCNC1=NC(=NC(=N1)SCC)NCC", "cid": 35126, "name": "Compound_35126", "mw": 227.34 }, { "smiles": "CCCCSC1=NC(=NC(=N1)N)N", "cid": 35127, "name": "Compound_35127", "mw": 199.28 }, { "smiles": "C=CCSC1=NC(=NC(=N1)N)N", "cid": 35128, "name": "Compound_35128", "mw": 183.24 }, { "smiles": "C1=CC=C(C=C1)CSC2=NC(=NC(=N2)N)N", "cid": 35129, "name": "Compound_35129", "mw": 233.3 }, { "smiles": "C1=CC=C(C=C1)SC2=NC(=NC(=N2)N)N", "cid": 35130, "name": "Compound_35130", "mw": 219.27 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)SC3=CC=CC=C3)NC4=CC=CC=C4", "cid": 35131, "name": "Compound_35131", "mw": 371.47 }, { "smiles": "CCNC1=NC(=NC(=N1)SCC#N)NCC", "cid": 35132, "name": "Compound_35132", "mw": 238.32 }, { "smiles": "CCNC1=NC(=NC(=N1)SCC#N)NC(C)C", "cid": 35133, "name": "Compound_35133", "mw": 252.35 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)SC#N)NC(C)C", "cid": 35135, "name": "Compound_35135", "mw": 252.35 }, { "smiles": "C(#N)SC1=NC(=NC(=N1)N)N", "cid": 35136, "name": "Compound_35136", "mw": 168.19 }, { "smiles": "CCNC1=NC(=NC(=N1)SC#N)NCC", "cid": 35137, "name": "Compound_35137", "mw": 224.29 }, { "smiles": "C1=NC=NC(=N1)CCl", "cid": 35138, "name": "Compound_35138", "mw": 129.55 }, { "smiles": "C1=NC=NC(=N1)C(Cl)(Cl)Cl", "cid": 35139, "name": "Compound_35139", "mw": 198.44 }, { "smiles": "C1=NC=NC(=N1)CBr", "cid": 35140, "name": "Compound_35140", "mw": 174.0 }, { "smiles": "CC(C1=NC=NC=N1)Cl", "cid": 35141, "name": "Compound_35141", "mw": 143.58 }, { "smiles": "CC(C1=NC=NC=N1)(Cl)Cl", "cid": 35142, "name": "Compound_35142", "mw": 178.02 }, { "smiles": "CC(C)C1=NC=NC=N1", "cid": 35143, "name": "Compound_35143", "mw": 123.16 }, { "smiles": "CC(C)(C1=NC=NC=N1)Cl", "cid": 35144, "name": "Compound_35144", "mw": 157.6 }, { "smiles": "C1=CC=C(C=C1)CC2=NC=NC=N2", "cid": 35145, "name": "Compound_35145", "mw": 171.2 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C2=NC=NC=N2", "cid": 35146, "name": "Compound_35146", "mw": 202.17 }, { "smiles": "CC1=NC(=NC=N1)C(Cl)(Cl)Cl", "cid": 35147, "name": "Compound_35147", "mw": 212.47 }, { "smiles": "C1=CC=C(C=C1)CC2=NC(=NC=N2)CC3=CC=CC=C3", "cid": 35148, "name": "Compound_35148", "mw": 261.33 }, { "smiles": "CC1=NC(=NC(=N1)C(F)(F)F)C(F)(F)F", "cid": 35149, "name": "Compound_35149", "mw": 231.1 }, { "smiles": "C(C1=NC(=NC(=N1)C(Cl)Cl)CCl)Cl", "cid": 35150, "name": "Compound_35150", "mw": 260.94 }, { "smiles": "CC1=NC(=NC(=N1)C(Cl)Cl)C(SC)SC", "cid": 35151, "name": "Compound_35151", "mw": 284.24 }, { "smiles": "C(C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", "cid": 35152, "name": "Compound_35152", "mw": 364.27 }, { "smiles": "CC1=NC(=NC(=N1)CBr)C", "cid": 35153, "name": "Compound_35153", "mw": 202.05 }, { "smiles": "C(C1=NC(=NC(=N1)CBr)CBr)Br", "cid": 35154, "name": "Compound_35154", "mw": 359.85 }, { "smiles": "CC1=NC(=NC(=N1)C(Br)Br)C(Br)Br", "cid": 35155, "name": "Compound_35155", "mw": 438.74 }, { "smiles": "C1(=NC(=NC(=N1)C(Br)Br)C(Br)Br)C(Br)Br", "cid": 35156, "name": "Compound_35156", "mw": 596.53 }, { "smiles": "CC1=NC(=NC(=N1)C(Br)(Br)Br)C(Br)(Br)Br", "cid": 35157, "name": "Compound_35157", "mw": 596.54 }, { "smiles": "CCC1=NC(=NC(=N1)C)C", "cid": 35158, "name": "Compound_35158", "mw": 137.19 }, { "smiles": "CC1=NC(=NC(=N1)CCCCl)C", "cid": 35159, "name": "Compound_35159", "mw": 185.66 }, { "smiles": "CCCCC1=NC(=NC(=N1)C)C", "cid": 35160, "name": "Compound_35160", "mw": 165.24 }, { "smiles": "CC1=NC(=NC(=N1)CC(C)C)C", "cid": 35161, "name": "Compound_35161", "mw": 165.24 }, { "smiles": "CC1=NC(=NC(=N1)CCC2=CC=CC=C2)C", "cid": 35162, "name": "Compound_35162", "mw": 213.28 }, { "smiles": "CC1=NC(=NC(=N1)C2=CC=C(C=C2)Cl)C", "cid": 35163, "name": "Compound_35163", "mw": 219.68 }, { "smiles": "CC1=NC(=NC(=N1)C2=CC(=CC=C2)[N+](=O)[O-])C", "cid": 35164, "name": "Compound_35164", "mw": 230.23 }, { "smiles": "CCC1=NC(=NC(=N1)C(F)(F)F)C(F)(F)F", "cid": 35165, "name": "Compound_35165", "mw": 245.13 }, { "smiles": "CNC1=NC(=NC(=N1)SC)SC", "cid": 35166, "name": "Compound_35166", "mw": 202.31 }, { "smiles": "CCNC1=NC(=NC(=N1)SC)SC", "cid": 35167, "name": "Compound_35167", "mw": 216.34 }, { "smiles": "CSC1=NC(=NC(=N1)NC2=CC=CC=C2)SC", "cid": 35168, "name": "Compound_35168", "mw": 264.38 }, { "smiles": "CCSC1=NC(=NC(=N1)N)SCC", "cid": 35169, "name": "Compound_35169", "mw": 216.33 }, { "smiles": "CCCCSC1=NC(=NC(=N1)N)SCCCC", "cid": 35170, "name": "Compound_35170", "mw": 272.44 }, { "smiles": "CCOC(=O)C1=NC(=NC(=N1)N)C(=O)OCC", "cid": 35172, "name": "Compound_35172", "mw": 240.22 }, { "smiles": "CCOC(=O)C1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 35173, "name": "Compound_35173", "mw": 285.52 }, { "smiles": "CC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(=O)N", "cid": 35174, "name": "Compound_35174", "mw": 255.49 }, { "smiles": "C1=CC=C(C(=C1)NC2=NC(=NC(=N2)N=C=S)N=C=S)Cl", "cid": 35176, "name": "Compound_35176", "mw": 320.79 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)N=C=S)N=C=S)Cl", "cid": 35177, "name": "Compound_35177", "mw": 320.79 }, { "smiles": "C1=CC=C(C(=C1)NC2=NC(=NC(=N2)SC#N)SC#N)Cl", "cid": 35178, "name": "Compound_35178", "mw": 320.79 }, { "smiles": "C1(=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C(Cl)Cl", "cid": 35187, "name": "Compound_35187", "mw": 398.72 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C(F)(F)F)C(F)(F)F", "cid": 35188, "name": "Compound_35188", "mw": 293.17 }, { "smiles": "CC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=CC=C2", "cid": 35189, "name": "Compound_35189", "mw": 288.56 }, { "smiles": "C1(=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C(C(Cl)(Cl)Cl)(Cl)Cl", "cid": 35190, "name": "Compound_35190", "mw": 516.08 }, { "smiles": "CC(=O)OCC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35191, "name": "Compound_35191", "mw": 387.87 }, { "smiles": "CC(C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)OC(=O)C", "cid": 35192, "name": "Compound_35192", "mw": 401.89 }, { "smiles": "CC(=O)OC(C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35193, "name": "Compound_35193", "mw": 505.23 }, { "smiles": "CC(=O)OC(C)(C)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35194, "name": "Compound_35194", "mw": 415.92 }, { "smiles": "C1CCC(CC1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35195, "name": "Compound_35195", "mw": 397.95 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35196, "name": "Compound_35196", "mw": 564.12 }, { "smiles": "C1=CC(=CN=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35197, "name": "Compound_35197", "mw": 392.89 }, { "smiles": "CCC1=NC(=NC(=N1)C)CC", "cid": 35198, "name": "Compound_35198", "mw": 151.21 }, { "smiles": "CC1=NC(=NC(=N1)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC(=CC=C3)[N+](=O)[O-]", "cid": 35199, "name": "Compound_35199", "mw": 337.3 }, { "smiles": "CCC1=NC(=NC(=N1)C(Cl)(Cl)Cl)CC", "cid": 35200, "name": "Compound_35200", "mw": 254.55 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C3=CC=CC=C3", "cid": 35201, "name": "Compound_35201", "mw": 350.64 }, { "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C3=CC=C(C=C3)Cl)Cl", "cid": 35202, "name": "Compound_35202", "mw": 419.53 }, { "smiles": "CC1=CC=C(C=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C3=CC=C(C=C3)C", "cid": 35203, "name": "Compound_35203", "mw": 378.69 }, { "smiles": "CCC1=NC(=NC(=N1)C(C)Br)CC", "cid": 35204, "name": "Compound_35204", "mw": 244.14 }, { "smiles": "CCC1=NC(=NC(=N1)C=C)CC", "cid": 35205, "name": "Compound_35205", "mw": 163.22 }, { "smiles": "CCC1=NC(=NC(=N1)C2=CC=CC=C2)CC", "cid": 35206, "name": "Compound_35206", "mw": 213.28 }, { "smiles": "CCC1=NC(=NC(=N1)C(C)OC(=O)C)CC", "cid": 35207, "name": "Compound_35207", "mw": 223.28 }, { "smiles": "CCC1=NC(=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 35208, "name": "Compound_35208", "mw": 261.33 }, { "smiles": "CC(C1=NC(=NC(=N1)C(C)Cl)C(C)Cl)Cl", "cid": 35209, "name": "Compound_35209", "mw": 268.58 }, { "smiles": "CC(C1=NC(=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3)Cl", "cid": 35210, "name": "Compound_35210", "mw": 295.77 }, { "smiles": "CC(C1=NC(=NC(=N1)C(C)(Cl)Cl)C(C)(Cl)Cl)(Cl)Cl", "cid": 35211, "name": "Compound_35211", "mw": 371.91 }, { "smiles": "C(C(C1=NC(=NC(=N1)C(CCl)(Cl)Cl)C(CCl)(Cl)Cl)(Cl)Cl)Cl", "cid": 35212, "name": "Compound_35212", "mw": 475.24 }, { "smiles": "C1(=NC(=NC(=N1)C(C(Cl)Cl)(Cl)Cl)C(C(Cl)Cl)(Cl)Cl)C(C(Cl)Cl)(Cl)Cl", "cid": 35213, "name": "Compound_35213", "mw": 578.58 }, { "smiles": "C1(=NC(=NC(=N1)C(C(Cl)(Cl)Cl)(Cl)Cl)C(C(Cl)(Cl)Cl)(Cl)Cl)C(C(Cl)(Cl)Cl)(Cl)Cl", "cid": 35214, "name": "Compound_35214", "mw": 681.91 }, { "smiles": "CC(C1=NC(=NC(=N1)C(C)Br)C(C)Br)Br", "cid": 35215, "name": "Compound_35215", "mw": 401.93 }, { "smiles": "CC(C1=NC(=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3)Br", "cid": 35216, "name": "Compound_35216", "mw": 340.22 }, { "smiles": "CC(C1=NC(=NC(=N1)C(C)(Br)Br)C(C)(Br)Br)(Br)Br", "cid": 35217, "name": "Compound_35217", "mw": 638.62 }, { "smiles": "CCCC1=NC(=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 35218, "name": "Compound_35218", "mw": 275.36 }, { "smiles": "CCCCCCCCCC1=NC(=NC(=N1)CCCCCCCCC)CCCCCCCCC", "cid": 35219, "name": "Compound_35219", "mw": 459.81 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC(=CC=C3)N)C4=CC=CC=C4", "cid": 35221, "name": "Compound_35221", "mw": 324.39 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC(=CC=C4)[N+](=O)[O-]", "cid": 35222, "name": "Compound_35222", "mw": 399.37 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)[N+](=O)[O-]", "cid": 35223, "name": "Compound_35223", "mw": 399.37 }, { "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br)Br", "cid": 35224, "name": "Compound_35224", "mw": 546.06 }, { "smiles": "C1=CC=C(C(=C1)C(CC2=NC(=NC(=N2)CC(C3=CC=CC=C3Cl)O)CC(C4=CC=CC=C4Cl)O)O)Cl", "cid": 35225, "name": "Compound_35225", "mw": 544.87 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C(CC2=NC(=NC(=N2)CC(C3=C(C=C(C=C3)Cl)Cl)O)CC(C4=C(C=C(C=C4)Cl)Cl)O)O", "cid": 35226, "name": "Compound_35226", "mw": 648.2 }, { "smiles": "CCCCOP(=S)(OCCCC)[S-].CCCCOP(=S)(OCCCC)[S-].[Hg+2]", "cid": 35227, "name": "Compound_35227", "mw": 683.27 }, { "smiles": "CCCCOP(=S)(OCCCC)S", "cid": 35228, "name": "Compound_35228", "mw": 242.35 }, { "smiles": "CCNC1=NC=NC(=N1)N", "cid": 35229, "name": "Compound_35229", "mw": 139.16 }, { "smiles": "CNC1=NC(=NC=N1)NC", "cid": 35230, "name": "Compound_35230", "mw": 139.16 }, { "smiles": "CCNC1=NC(=NC(=N1)N)C", "cid": 35231, "name": "Compound_35231", "mw": 153.19 }, { "smiles": "CC1=NC(=NC(=N1)NN)NC", "cid": 35232, "name": "Compound_35232", "mw": 154.18 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)N(C)C)C", "cid": 35233, "name": "Compound_35233", "mw": 209.3 }, { "smiles": "CC1=NC(=NC(=N1)NC2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)Cl", "cid": 35234, "name": "Compound_35234", "mw": 346.22 }, { "smiles": "CC1=NC(=NC(=N1)NCCOC)NCCOC", "cid": 35235, "name": "Compound_35235", "mw": 241.29 }, { "smiles": "CC1=NC(=NC(=N1)NCCC#N)NCCC#N", "cid": 35236, "name": "Compound_35236", "mw": 231.26 }, { "smiles": "CCCCCC1=NC(=NC(=N1)N)CCCCC", "cid": 35237, "name": "Compound_35237", "mw": 236.36 }, { "smiles": "CCCCCCCCCC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 35238, "name": "Compound_35238", "mw": 339.7 }, { "smiles": "CCCCCCCCCCCCCCCCCC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 35239, "name": "Compound_35239", "mw": 451.91 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)N)C(Cl)(Cl)Cl", "cid": 35240, "name": "Compound_35240", "mw": 289.55 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=NC(=NC(=N2)N)C(Cl)(Cl)Cl", "cid": 35241, "name": "Compound_35241", "mw": 358.44 }, { "smiles": "CC1=CC=C(C=C1)C2=NC(=NC(=N2)N)C(Cl)(Cl)Cl", "cid": 35242, "name": "Compound_35242", "mw": 303.58 }, { "smiles": "COC1=CC=C(C=C1)C2=NC(=NC(=N2)N)C(Cl)(Cl)Cl", "cid": 35243, "name": "Compound_35243", "mw": 319.58 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C2=NC(=NC(=N2)N)C(Cl)(Cl)Cl", "cid": 35244, "name": "Compound_35244", "mw": 334.55 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)NC3=CC=CC=C3)C4=CC=CC=C4", "cid": 35245, "name": "Compound_35245", "mw": 324.39 }, { "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)N)C3=CC=C(C=C3)Cl)Cl", "cid": 35246, "name": "Compound_35246", "mw": 317.18 }, { "smiles": "CCNC1=NC(=NC(=N1)C)Cl", "cid": 35247, "name": "Compound_35247", "mw": 172.62 }, { "smiles": "C(=[N+]=[N-])C1=NC(=NC(=N1)Cl)N", "cid": 35248, "name": "Compound_35248", "mw": 170.56 }, { "smiles": "CCC1=NC(=NC(=N1)Cl)N", "cid": 35249, "name": "Compound_35249", "mw": 158.59 }, { "smiles": "CCC1=NC(=NC(=N1)Cl)NCC", "cid": 35250, "name": "Compound_35250", "mw": 186.65 }, { "smiles": "CCCC1=NC(=NC(=N1)Cl)N", "cid": 35251, "name": "Compound_35251", "mw": 172.62 }, { "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)Cl)N)Cl", "cid": 35252, "name": "Compound_35252", "mw": 241.08 }, { "smiles": "CC1=NC(=NC(=N1)OC)NC2=CC=CC=C2", "cid": 35253, "name": "Compound_35253", "mw": 216.24 }, { "smiles": "COC1=NC(=NC(=N1)N)C2=CC=CC=C2", "cid": 35254, "name": "Compound_35254", "mw": 202.22 }, { "smiles": "CCNC1=NC(=NC(=N1)C2=CC=CC=C2)OC", "cid": 35255, "name": "Compound_35255", "mw": 230.27 }, { "smiles": "CCNC1=NC(=NC(=N1)C)OC2=CC=CC=C2", "cid": 35256, "name": "Compound_35256", "mw": 230.27 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC", "cid": 35257, "name": "Compound_35257", "mw": 287.6 }, { "smiles": "CCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC", "cid": 35258, "name": "Compound_35258", "mw": 301.63 }, { "smiles": "CSC1=NC(=NC(=N1)NCC=C)C(Cl)(Cl)Cl", "cid": 35259, "name": "Compound_35259", "mw": 299.61 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC", "cid": 35260, "name": "Compound_35260", "mw": 301.63 }, { "smiles": "CCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC", "cid": 35261, "name": "Compound_35261", "mw": 315.66 }, { "smiles": "CC(C)CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC", "cid": 35262, "name": "Compound_35262", "mw": 315.66 }, { "smiles": "CCCCCCCCCCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC", "cid": 35263, "name": "Compound_35263", "mw": 427.87 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC", "cid": 35264, "name": "Compound_35264", "mw": 315.66 }, { "smiles": "CCSC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 35265, "name": "Compound_35265", "mw": 273.58 }, { "smiles": "CCSC1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", "cid": 35266, "name": "Compound_35266", "mw": 287.6 }, { "smiles": "CC(C)SC1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", "cid": 35267, "name": "Compound_35267", "mw": 301.63 }, { "smiles": "CCCCSC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 35268, "name": "Compound_35268", "mw": 301.63 }, { "smiles": "CC(C)CSC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", "cid": 35269, "name": "Compound_35269", "mw": 301.63 }, { "smiles": "CCCCCCSC1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", "cid": 35270, "name": "Compound_35270", "mw": 343.71 }, { "smiles": "C1=CC=C(C=C1)SC2=NC(=NC(=N2)N)C(Cl)(Cl)Cl", "cid": 35271, "name": "Compound_35271", "mw": 321.62 }, { "smiles": "CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC2=CC=CC=C2", "cid": 35272, "name": "Compound_35272", "mw": 335.65 }, { "smiles": "C1=CC(=CC=C1SC2=NC(=NC(=N2)N)C(Cl)(Cl)Cl)Cl", "cid": 35273, "name": "Compound_35273", "mw": 356.06 }, { "smiles": "CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC2=CC=C(C=C2)Cl", "cid": 35274, "name": "Compound_35274", "mw": 370.09 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC2=CC=C(C=C2)Cl", "cid": 35275, "name": "Compound_35275", "mw": 384.12 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC2=CC=C(C=C2)Cl", "cid": 35276, "name": "Compound_35276", "mw": 398.15 }, { "smiles": "CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC2=C(C=C(C=C2)Cl)Cl", "cid": 35277, "name": "Compound_35277", "mw": 404.54 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)SC2=NC(=NC(=N2)N)C(Cl)(Cl)Cl", "cid": 35278, "name": "Compound_35278", "mw": 424.96 }, { "smiles": "CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC2=CC(=C(C=C2Cl)Cl)Cl", "cid": 35279, "name": "Compound_35279", "mw": 438.98 }, { "smiles": "CCNC1=NC(=NC(=N1)F)F", "cid": 35292, "name": "Compound_35292", "mw": 160.13 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)F)F)Cl", "cid": 35293, "name": "Compound_35293", "mw": 242.62 }, { "smiles": "C=CCNC1=NC(=NC(=N1)Cl)Cl", "cid": 35294, "name": "Compound_35294", "mw": 205.05 }, { "smiles": "C1=CC=C(C=C1)CNC2=NC(=NC(=N2)Cl)Cl", "cid": 35295, "name": "Compound_35295", "mw": 255.11 }, { "smiles": "C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Br", "cid": 35296, "name": "Compound_35296", "mw": 319.98 }, { "smiles": "C1=CC(=CC(=C1)Br)NC2=NC(=NC(=N2)Cl)Cl", "cid": 35297, "name": "Compound_35297", "mw": 319.98 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)NC3=NC(=NC(=N3)Cl)Cl", "cid": 35298, "name": "Compound_35298", "mw": 317.18 }, { "smiles": "COC1=CC=CC=C1NC2=NC(=NC(=N2)Cl)Cl", "cid": 35299, "name": "Compound_35299", "mw": 271.11 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2NC3=NC(=NC(=N3)Cl)Cl", "cid": 35300, "name": "Compound_35300", "mw": 291.14 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)NC2=NC(=NC(=N2)Cl)Cl", "cid": 35301, "name": "Compound_35301", "mw": 305.15 }, { "smiles": "CC1=CC=C(C=C1)C2=NC(=NC(=N2)C)C3=CC=C(C=C3)C", "cid": 35302, "name": "Compound_35302", "mw": 275.36 }, { "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)N(CC)SC(Cl)(Cl)Cl", "cid": 35303, "name": "Compound_35303", "mw": 434.01 }, { "smiles": "CCNC1=NC(=NC(=N1)N)CBr", "cid": 35304, "name": "Compound_35304", "mw": 232.08 }, { "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)C(Br)(Br)Br)NC3=CC=C(C=C3)Cl)Cl", "cid": 35305, "name": "Compound_35305", "mw": 582.91 }, { "smiles": "CCOC1=NC(=NC(=N1)NC(C)C)NC(C)C", "cid": 35306, "name": "Compound_35306", "mw": 239.32 }, { "smiles": "CN(C1=CC=CC=C1)C2=NC(=NC(=N2)N)N(C)C3=CC=CC=C3", "cid": 35307, "name": "Compound_35307", "mw": 306.37 }, { "smiles": "CC1=NC(=NC=N1)NCC2=CC=CC=C2", "cid": 35308, "name": "Compound_35308", "mw": 200.25 }, { "smiles": "CCNC1=NC(=NC(=N1)C)C", "cid": 35309, "name": "Compound_35309", "mw": 152.2 }, { "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)N)C(Cl)(Cl)Cl)Cl", "cid": 35310, "name": "Compound_35310", "mw": 324.0 }, { "smiles": "CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC", "cid": 35311, "name": "Compound_35311", "mw": 273.58 }, { "smiles": "COC1=CC=C(C=C1)NC2=NC(=NC(=N2)Cl)Cl", "cid": 35312, "name": "Compound_35312", "mw": 271.11 }, { "smiles": "CC1=CC(=C(C(=C1)C)CN(CCCl)CCCl)C", "cid": 35313, "name": "Compound_35313", "mw": 274.23 }, { "smiles": "CC1=CC=CC=C1CN(CCCl)CCCl", "cid": 35314, "name": "Compound_35314", "mw": 246.18 }, { "smiles": "C1CN(CC1CN(CCC2=CC=CC=C2)C(=O)CC3=CC=CC=C3)CCC4=CC=CC=C4", "cid": 35315, "name": "Compound_35315", "mw": 426.6 }, { "smiles": "C=CCOC1=NC(=NC(=N1)NC2=CC=CC=C2)OCC=C", "cid": 35316, "name": "Compound_35316", "mw": 284.32 }, { "smiles": "CCCCOC1=NC(=NC(=N1)N)OCCCC", "cid": 35317, "name": "Compound_35317", "mw": 240.31 }, { "smiles": "CCNC1=NC(=NC(=N1)OC2=CC=CC=C2)OC3=CC=CC=C3", "cid": 35318, "name": "Compound_35318", "mw": 308.34 }, { "smiles": "CC1C(O1)C2C(C=CC(=O)O2)OC(=O)C", "cid": 35319, "name": "Compound_35319", "mw": 212.2 }, { "smiles": "COCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NCCOC", "cid": 35320, "name": "Compound_35320", "mw": 344.63 }, { "smiles": "CCNC1=NC(=NC(=N1)F)NCCCOC", "cid": 35321, "name": "Compound_35321", "mw": 229.26 }, { "smiles": "CC1=NC(=NC(=N1)N(CC#N)CC#N)C(Cl)(Cl)Cl", "cid": 35322, "name": "Compound_35322", "mw": 305.56 }, { "smiles": "CC1=NC(=NC(=N1)NC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35323, "name": "Compound_35323", "mw": 372.85 }, { "smiles": "C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Br)Br)Cl", "cid": 35324, "name": "Compound_35324", "mw": 364.43 }, { "smiles": "CCNC1=NC(=NC(=N1)Cl)SCC", "cid": 35325, "name": "Compound_35325", "mw": 218.71 }, { "smiles": "CC1=CC(=CC=C1)CN(CCCl)CCCl", "cid": 35326, "name": "Compound_35326", "mw": 246.18 }, { "smiles": "CCC1=CC=C(C=C1)CN(CCCl)CCCl", "cid": 35327, "name": "Compound_35327", "mw": 260.21 }, { "smiles": "CC1=CC(=C(C=C1C)CN(CCCl)CCCl)C", "cid": 35328, "name": "Compound_35328", "mw": 274.23 }, { "smiles": "CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C.CS(=O)(=O)O", "cid": 35329, "name": "Compound_35329", "mw": 557.67 }, { "smiles": "CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C", "cid": 35330, "name": "Compound_35330", "mw": 461.56 }, { "smiles": "C1=CC=C2C(=C1)C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "cid": 35331, "name": "Compound_35331", "mw": 305.97 }, { "smiles": "C1=CC(=C2C(=C1Cl)C3=C(O2)C(=CC(=C3Cl)Cl)Cl)Cl", "cid": 35332, "name": "Compound_35332", "mw": 340.42 }, { "smiles": "CCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCC)CCC.[Cl-]", "cid": 35333, "name": "Compound_35333", "mw": 376.97 }, { "smiles": "CCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCC)CCC", "cid": 35334, "name": "Compound_35334", "mw": 340.51 }, { "smiles": "CC(=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])CNC(=O)C", "cid": 35335, "name": "Compound_35335", "mw": 295.26 }, { "smiles": "CC(=NOC(=O)N(C)C(=O)C)SCCC#N", "cid": 35339, "name": "Compound_35339", "mw": 243.29 }, { "smiles": "C[N+](C)(CCCCCC[N+](C)(C)C(C1=CC=CC=C1)C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4.[Br-].[Br-]", "cid": 35341, "name": "Compound_35341", "mw": 666.59 }, { "smiles": "C(C(=C(CBr)CBr)CBr)Br", "cid": 35343, "name": "Compound_35343", "mw": 399.75 }, { "smiles": "CC1(C2CCCC1C(CC2)[NH+]3CCN(CC3)C4=CC=CC=C4)O.[Cl-]", "cid": 35344, "name": "Compound_35344", "mw": 350.93 }, { "smiles": "CC1(C2CCCC1C(CC2)N3CCN(CC3)C4=CC=CC=C4)O", "cid": 35345, "name": "Compound_35345", "mw": 314.47 }, { "smiles": "C1C=CCC2=CN(C=C21)C3=CC=CC=C3", "cid": 35346, "name": "Compound_35346", "mw": 195.27 }, { "smiles": "CC1=CCC2=CN(C=C2C1)C3=CC=CC=C3", "cid": 35347, "name": "Compound_35347", "mw": 209.29 }, { "smiles": "CC1CCC2=CN(C=C2C1)C3=CC=CC=C3", "cid": 35348, "name": "Compound_35348", "mw": 211.31 }, { "smiles": "CCCSSCC", "cid": 35349, "name": "Compound_35349", "mw": 136.28 }, { "smiles": "CCN(CC)CCNC(=O)C1=C(C=C(C=C1C)N)C", "cid": 35350, "name": "Compound_35350", "mw": 263.38 }, { "smiles": "CC(C)CCCC(C)C1CCC2C1CCC3C2CC=C4C3(CCC(C4)O)CI", "cid": 35351, "name": "Compound_35351", "mw": 498.53 }, { "smiles": "CC(=O)CC1(C(=O)N(C(=O)N(C1=O)C)C)CC=C", "cid": 35352, "name": "Compound_35352", "mw": 252.27 }, { "smiles": "C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.Cl.Cl", "cid": 35353, "name": "Compound_35353", "mw": 477.43 }, { "smiles": "CCCCC1=CC2=C(C=C1)N=C(N2)N", "cid": 35354, "name": "Compound_35354", "mw": 189.26 }, { "smiles": "CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C=C2Br)O)Br", "cid": 35355, "name": "Compound_35355", "mw": 543.88 }, { "smiles": "CC1=CC(=C(C=C1)C(=O)O)C(=O)O.CC1=C(C(=CC=C1)C(=O)O)C(=O)O", "cid": 35356, "name": "Compound_35356", "mw": 360.32 }, { "smiles": "CC1=C(C(=CC=C1)C(=O)O)C(=O)O", "cid": 35357, "name": "Compound_35357", "mw": 180.16 }, { "smiles": "C1=CC(=C(C(=C1)Cl)C(F)(F)F)Cl.C1=CC(=C(C=C1C(F)(F)F)Cl)Cl.C1=CC(=C(C=C1Cl)Cl)C(F)(F)F.C1=CC(=C(C=C1Cl)C(F)(F)F)Cl.C1=C(C=C(C=C1Cl)Cl)C(F)(F)F", "cid": 35358, "name": "Compound_35358", "mw": 1075.01 }, { "smiles": "C1=CC(=C(C(=C1)Cl)C(F)(F)F)Cl", "cid": 35359, "name": "Compound_35359", "mw": 215.0 }, { "smiles": "C1=CC(=C(C=C1Cl)C(F)(F)F)Cl", "cid": 35360, "name": "Compound_35360", "mw": 215.0 }, { "smiles": "C1=C(C=C(C=C1Cl)Cl)C(F)(F)F", "cid": 35361, "name": "Compound_35361", "mw": 215.0 }, { "smiles": "CC1CCCCC1(C)C", "cid": 35363, "name": "Compound_35363", "mw": 126.24 }, { "smiles": "CC1CC(CC(C1)C)C", "cid": 35364, "name": "Compound_35364", "mw": 126.24 }, { "smiles": "CC1CCC(CC1)(C)C", "cid": 35365, "name": "Compound_35365", "mw": 126.24 }, { "smiles": "CC1CCCC1(C)C", "cid": 35367, "name": "Compound_35367", "mw": 112.22 }, { "smiles": "CC1CCC(C1C)C", "cid": 35368, "name": "Compound_35368", "mw": 112.22 }, { "smiles": "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]", "cid": 35370, "name": "Compound_35370", "mw": 267.25 }, { "smiles": "CCCCNC(=O)C1=CC(=C(C=C1OCC#C)Cl)N", "cid": 35371, "name": "Compound_35371", "mw": 280.75 }, { "smiles": "C1CN(CCN1)C23CC4CC(C2)CC(C4)C3.Cl.Cl", "cid": 35372, "name": "Compound_35372", "mw": 293.28 }, { "smiles": "C1CN(CCN1)C23CC4CC(C2)CC(C4)C3", "cid": 35373, "name": "Compound_35373", "mw": 220.36 }, { "smiles": "CC(=O)CCSC(=S)N(C)C", "cid": 35374, "name": "Compound_35374", "mw": 191.32 }, { "smiles": "C1=CC=C(C(=C1)C(=O)OCCOCCO)NC2=CC=CC(=C2)C(F)(F)F", "cid": 35375, "name": "Compound_35375", "mw": 369.34 }, { "smiles": "CC(=O)N(CCCC(=O)O)C1=CC=CC(=C1)C(F)(F)F", "cid": 35376, "name": "Compound_35376", "mw": 289.25 }, { "smiles": "CC(=O)N(CCCC(=O)O)C1=CC(=CC=C1)Cl", "cid": 35377, "name": "Compound_35377", "mw": 255.7 }, { "smiles": "COC1=CC=C(C=C1)N(CCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl", "cid": 35378, "name": "Compound_35378", "mw": 347.8 }, { "smiles": "CCOC1=CC=C(C=C1)N(CCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl", "cid": 35379, "name": "Compound_35379", "mw": 361.82 }, { "smiles": "COC1=CC(=C(C=C1)N(CCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl)OC", "cid": 35380, "name": "Compound_35380", "mw": 377.82 }, { "smiles": "COC1=C(C=C(C=C1)N(CCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl)OC", "cid": 35381, "name": "Compound_35381", "mw": 377.82 }, { "smiles": "CC1=C(C(=CC=C1)C)N(CCCC(=O)O)C(=O)C2=CC=CC=C2Cl", "cid": 35382, "name": "Compound_35382", "mw": 345.83 }, { "smiles": "CC1=C(C(=CC=C1)C)N(CCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl", "cid": 35383, "name": "Compound_35383", "mw": 345.83 }, { "smiles": "CC1=C(C(=CC=C1)C)N(CCC(=O)O)C(=O)C2=CC=C(C=C2)Cl", "cid": 35384, "name": "Compound_35384", "mw": 331.8 }, { "smiles": "C1CCC2=CC3=CC=CC=C3C=C2C1.C1CC2=CC3=C(CCC=C3)C=C2C=C1", "cid": 35385, "name": "Compound_35385", "mw": 364.53 }, { "smiles": "C1CCC2=CC3=CC=CC=C3C=C2C1", "cid": 35386, "name": "Compound_35386", "mw": 182.27 }, { "smiles": "C1CC2=CC3=C(CCC=C3)C=C2C=C1", "cid": 35387, "name": "Compound_35387", "mw": 182.27 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=N2)CC3=C4C=CC=CC4=NC5=CC=CC=C53", "cid": 35388, "name": "Compound_35388", "mw": 320.4 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)CC(=O)C2=CC=CC=C2", "cid": 35389, "name": "Compound_35389", "mw": 253.3 }, { "smiles": "CCC(CC)(C1=CC=CC=C1)C(=O)N", "cid": 35390, "name": "Compound_35390", "mw": 191.27 }, { "smiles": "CN(C)C1=NC(=NC(=N1)NNCC2=CC=C(O2)[N+](=O)[O-])C(Cl)(Cl)Cl", "cid": 35391, "name": "Compound_35391", "mw": 396.62 }, { "smiles": "CC1=NC(=NC(=N1)N)C(Cl)Cl", "cid": 35392, "name": "Compound_35392", "mw": 193.04 }, { "smiles": "CCCCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC", "cid": 35393, "name": "Compound_35393", "mw": 343.71 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)SC2=NC(=NC(=N2)N)C(Cl)(Cl)Cl", "cid": 35394, "name": "Compound_35394", "mw": 390.51 }, { "smiles": "CCOC1=NC(=NC(=N1)N)OCC", "cid": 35395, "name": "Compound_35395", "mw": 184.2 }, { "smiles": "CC1=CC(=C(C(=C1)Cl)Cl)Cl", "cid": 35397, "name": "Compound_35397", "mw": 195.48 }, { "smiles": "CC1=CC(=C(C=C1)C(=O)O)C.CC1=C(C(=CC=C1)C(=O)O)C.CC1=CC(=CC(=C1)C(=O)O)C", "cid": 35398, "name": "Compound_35398", "mw": 450.53 }, { "smiles": "CCOC(=O)C1=COC=C1C(=O)OCC", "cid": 35399, "name": "Compound_35399", "mw": 212.2 }, { "smiles": "C1CCC(CC1)OC(=O)C(OC2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)Cl", "cid": 35400, "name": "Compound_35400", "mw": 395.28 }, { "smiles": "CC1=C2C(=CNC2=C(C=C1)C)C.CC1=CC(=C2C=CNC2=C1C)C", "cid": 35401, "name": "Compound_35401", "mw": 318.46 }, { "smiles": "CC1=C2C(=CNC2=C(C=C1)C)C", "cid": 35402, "name": "Compound_35402", "mw": 159.23 }, { "smiles": "CC1=CC(=C2C=CNC2=C1C)C", "cid": 35403, "name": "Compound_35403", "mw": 159.23 }, { "smiles": "CN(C)CCCC(=O)NC12CC3CC(C1)CC(C3)C2", "cid": 35404, "name": "Compound_35404", "mw": 264.41 }, { "smiles": "COC1=CC=C(C=C1)C(C2=CC=CC=C2OC)C(Cl)(Cl)Cl", "cid": 35405, "name": "Compound_35405", "mw": 345.65 }, { "smiles": "CN(C)C(=S)SCCC(=O)C1=CC=CC=C1", "cid": 35406, "name": "Compound_35406", "mw": 253.39 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=N2)CC3=C4C=CC=CC4=NC5=CC=CC=C53", "cid": 35407, "name": "Compound_35407", "mw": 320.4 }, { "smiles": "CCCCCCCCCC(=O)OCCCC", "cid": 35408, "name": "Compound_35408", "mw": 228.38 }, { "smiles": "CC(=C)C(=O)OCCN=C=O", "cid": 35409, "name": "Compound_35409", "mw": 155.15 }, { "smiles": "CCC1(CCCCC1)C", "cid": 35411, "name": "Compound_35411", "mw": 126.24 }, { "smiles": "CCC1CCCC(C1)C", "cid": 35412, "name": "Compound_35412", "mw": 126.24 }, { "smiles": "CCC1CCCCC1C", "cid": 35413, "name": "Compound_35413", "mw": 126.24 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)C=O.C1=CC=C2C(=C1)C=CC=C2C=O", "cid": 35414, "name": "Compound_35414", "mw": 312.37 }, { "smiles": "C1=CC=C(C=C1)CCC[NH3+].[Cl-]", "cid": 35415, "name": "Compound_35415", "mw": 171.67 }, { "smiles": "C[NH2+]CCCC1=CC=CC=C1.[Cl-]", "cid": 35416, "name": "Compound_35416", "mw": 185.7 }, { "smiles": "CNCCCC1=CC=CC=C1", "cid": 35417, "name": "Compound_35417", "mw": 149.24 }, { "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)OC", "cid": 35418, "name": "Compound_35418", "mw": 794.98 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)NCCCl", "cid": 35419, "name": "Compound_35419", "mw": 209.68 }, { "smiles": "C1=CC(=CC=C1C=CC(=O)NCCO)Cl", "cid": 35420, "name": "Compound_35420", "mw": 225.67 }, { "smiles": "COC1=CC=C(C=C1)C=CC(=O)NCCO", "cid": 35422, "name": "Compound_35422", "mw": 221.26 }, { "smiles": "CC(C)(CO)NC(=O)C=CC1=CC=CC=C1", "cid": 35424, "name": "Compound_35424", "mw": 219.28 }, { "smiles": "CCNC(=O)OCCNC(=O)C=CC1=CC=CC=C1", "cid": 35425, "name": "Compound_35425", "mw": 262.31 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)NCCOC(=O)NC2=CC=CC=C2", "cid": 35426, "name": "Compound_35426", "mw": 310.35 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCCO", "cid": 35427, "name": "Compound_35427", "mw": 281.31 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)NCCOC(=O)N", "cid": 35428, "name": "Compound_35428", "mw": 234.25 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)NCCCO", "cid": 35429, "name": "Compound_35429", "mw": 205.26 }, { "smiles": "CC(CNC(=O)C=CC1=CC=CC=C1)O", "cid": 35430, "name": "Compound_35430", "mw": 205.26 }, { "smiles": "CC(CO)(CO)NC(=O)C=CC1=CC=CC=C1", "cid": 35431, "name": "Compound_35431", "mw": 235.28 }, { "smiles": "CN(CCO)C(=O)C=CC1=CC=CC=C1", "cid": 35432, "name": "Compound_35432", "mw": 205.26 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)N(CCO)CCO", "cid": 35433, "name": "Compound_35433", "mw": 235.28 }, { "smiles": "CC(CO)NC(=O)C=CC1=CC=CC=C1", "cid": 35434, "name": "Compound_35434", "mw": 205.26 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)NC(CO)CO", "cid": 35435, "name": "Compound_35435", "mw": 221.26 }, { "smiles": "COC1=CC=C(C=C1)C=CC(=O)N(CCO)CCO", "cid": 35436, "name": "Compound_35436", "mw": 265.31 }, { "smiles": "C1=CC(=CC=C1C=CC(=O)N(CCO)CCO)Cl", "cid": 35437, "name": "Compound_35437", "mw": 269.73 }, { "smiles": "COC1=C(C=C(C=C1)C=CC(=O)NCCO)OC", "cid": 35438, "name": "Compound_35438", "mw": 251.28 }, { "smiles": "CCNC(=O)OCCN(CCOC(=O)NCC)C(=O)C=CC1=CC=CC=C1", "cid": 35439, "name": "Compound_35439", "mw": 377.44 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)NC(CO)(CO)CO", "cid": 35441, "name": "Compound_35441", "mw": 251.28 }, { "smiles": "CN(CCO)C(=O)C=CC1=CC=C(C=C1)Cl", "cid": 35442, "name": "Compound_35442", "mw": 239.7 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)NCC(CO)O", "cid": 35443, "name": "Compound_35443", "mw": 221.26 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)N(CCO)C2=CC=CC=C2", "cid": 35444, "name": "Compound_35444", "mw": 267.33 }, { "smiles": "CC(=CC(=O)NCCO)C1=CC=CC=C1", "cid": 35446, "name": "Compound_35446", "mw": 205.26 }, { "smiles": "CC1=CC=C(C=C1)C=CC(=O)NCCO", "cid": 35447, "name": "Compound_35447", "mw": 205.26 }, { "smiles": "CC1=CC=CC=C1C=CC(=O)NCCO", "cid": 35448, "name": "Compound_35448", "mw": 205.26 }, { "smiles": "COC1=C(C=C(C(=C1)C(=O)OC)Cl)OC", "cid": 35449, "name": "Compound_35449", "mw": 230.65 }, { "smiles": "CC1=CC2=C(C(=C(C(=C2C(C)C)OC(=O)C)OC(=O)C)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)OC(=O)C)OC(=O)C)C(C)C)OC(=O)C)OC(=O)C", "cid": 35450, "name": "Compound_35450", "mw": 770.78 }, { "smiles": "CCCCCCCCOC(C(F)F)(F)F", "cid": 35451, "name": "Compound_35451", "mw": 230.24 }, { "smiles": "C1=CC(=CC=C1C=CC(=O)NCCOC(=O)N)Cl", "cid": 35452, "name": "Compound_35452", "mw": 268.7 }, { "smiles": "CCN1C2=CC=CC=C2OC1=O", "cid": 35453, "name": "Compound_35453", "mw": 163.18 }, { "smiles": "C1=CC=C2C(=C1)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "cid": 35454, "name": "Compound_35454", "mw": 321.97 }, { "smiles": "CC(=CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)C", "cid": 35455, "name": "Compound_35455", "mw": 320.39 }, { "smiles": "CC1(C(CC1=C)C#N)C", "cid": 35456, "name": "Compound_35456", "mw": 121.18 }, { "smiles": "CN(CC1=NC2=C(N=C(C=C2N=C1)N)N)C3=CC=C(C=C3)C(=O)O", "cid": 35457, "name": "Compound_35457", "mw": 324.34 }, { "smiles": "CC(=O)C1=CC=C(C=C1)C(=O)C.CC(=O)C1=CC(=CC=C1)C(=O)C.CC(=O)C1=CC=CC=C1C(=O)C", "cid": 35458, "name": "Compound_35458", "mw": 486.56 }, { "smiles": "CC(=O)C1=CC=CC=C1C(=O)C", "cid": 35459, "name": "Compound_35459", "mw": 162.19 }, { "smiles": "CCCCCCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)O", "cid": 35460, "name": "Compound_35460", "mw": 354.56 }, { "smiles": "CC[NH+](CC)CC=C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 35461, "name": "Compound_35461", "mw": 301.86 }, { "smiles": "CCN(CC)CC=C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 35462, "name": "Compound_35462", "mw": 265.4 }, { "smiles": "C1=CC2=C3C(=C1)SC4=CC=CC(=C43)C=C2", "cid": 35463, "name": "Compound_35463", "mw": 208.28 }, { "smiles": "CCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](C(C)C)C(C)C.[Cl-]", "cid": 35464, "name": "Compound_35464", "mw": 419.05 }, { "smiles": "CCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(C(C)C)C(C)C", "cid": 35465, "name": "Compound_35465", "mw": 382.59 }, { "smiles": "CCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCCC)CCCC.[Cl-]", "cid": 35466, "name": "Compound_35466", "mw": 447.11 }, { "smiles": "CCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCCC)CCCC", "cid": 35467, "name": "Compound_35467", "mw": 410.65 }, { "smiles": "CCCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCC)CCC.[Cl-]", "cid": 35468, "name": "Compound_35468", "mw": 433.08 }, { "smiles": "CCCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCC)CCC", "cid": 35469, "name": "Compound_35469", "mw": 396.62 }, { "smiles": "CCCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCCC)CCCC.[Cl-]", "cid": 35470, "name": "Compound_35470", "mw": 461.13 }, { "smiles": "CCCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCCC)CCCC", "cid": 35471, "name": "Compound_35471", "mw": 424.67 }, { "smiles": "CCCCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCCC)CCCC.[Cl-]", "cid": 35472, "name": "Compound_35472", "mw": 475.16 }, { "smiles": "CCCCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCCC)CCCC", "cid": 35473, "name": "Compound_35473", "mw": 438.7 }, { "smiles": "CCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCC)CCC.[Cl-]", "cid": 35474, "name": "Compound_35474", "mw": 405.03 }, { "smiles": "CCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCC)CCC", "cid": 35475, "name": "Compound_35475", "mw": 368.57 }, { "smiles": "CCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCCC)CCCC.[Cl-]", "cid": 35476, "name": "Compound_35476", "mw": 433.08 }, { "smiles": "CCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCCC)CCCC", "cid": 35477, "name": "Compound_35477", "mw": 396.62 }, { "smiles": "CCCCCCC[NH+](CCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCCCCC.[Cl-]", "cid": 35478, "name": "Compound_35478", "mw": 517.24 }, { "smiles": "CCCCCCCN(CCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCCCCC", "cid": 35479, "name": "Compound_35479", "mw": 480.78 }, { "smiles": "CCCCCCCC[NH+](CCCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCCCCC.[Cl-]", "cid": 35480, "name": "Compound_35480", "mw": 545.3 }, { "smiles": "CCCCCCCCN(CCCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCCCCC", "cid": 35481, "name": "Compound_35481", "mw": 508.84 }, { "smiles": "CCCC(=CCO)C", "cid": 35482, "name": "Compound_35482", "mw": 114.19 }, { "smiles": "CC1=NC(=NC(=N1)NC(=O)N(C)C)C(Cl)(Cl)Cl", "cid": 35483, "name": "Compound_35483", "mw": 298.56 }, { "smiles": "CC1=NC(=NC(=N1)NC(=O)NC2=CC=CC=C2)C(Cl)(Cl)Cl", "cid": 35484, "name": "Compound_35484", "mw": 346.61 }, { "smiles": "CC1=NC(=NC(=N1)NC(=O)NC2=CC=CC=C2Cl)C(Cl)(Cl)Cl", "cid": 35485, "name": "Compound_35485", "mw": 381.05 }, { "smiles": "CC1=NC(=NC(=N1)NC(=O)NC2=CC(=CC=C2)Cl)C(Cl)(Cl)Cl", "cid": 35486, "name": "Compound_35486", "mw": 381.05 }, { "smiles": "CC1=NC(=NC(=N1)NC(=O)NC2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl", "cid": 35487, "name": "Compound_35487", "mw": 381.05 }, { "smiles": "CC1=NC(=NC(=N1)NC(=O)NC2=C(C=C(C=C2)Cl)Cl)C(Cl)(Cl)Cl", "cid": 35488, "name": "Compound_35488", "mw": 415.5 }, { "smiles": "CC1=CC=C(C=C1)NC(=O)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C", "cid": 35489, "name": "Compound_35489", "mw": 360.63 }, { "smiles": "CC1=NC(=NC(=N1)NC(=O)NC2=CC(=CC=C2)[N+](=O)[O-])C(Cl)(Cl)Cl", "cid": 35490, "name": "Compound_35490", "mw": 391.6 }, { "smiles": "CN(C)C(=O)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35491, "name": "Compound_35491", "mw": 401.9 }, { "smiles": "C1=CC=C(C=C1)NC(=O)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35492, "name": "Compound_35492", "mw": 449.94 }, { "smiles": "CC1=NC(=NC(=N1)NC(=O)NC2=CC=CC=C2)NC(=O)NC3=CC=CC=C3", "cid": 35493, "name": "Compound_35493", "mw": 363.38 }, { "smiles": "C1=CC=C(C=C1)NC(=O)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)NC(=O)NC3=CC=CC=C3", "cid": 35494, "name": "Compound_35494", "mw": 466.72 }, { "smiles": "CCC1=NC(=NC(=N1)NC(=O)NC2=CC=CC=C2)NC(=O)NC3=CC=CC=C3", "cid": 35495, "name": "Compound_35495", "mw": 377.41 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)NC(=O)NC3=CC=CC=C3)NC(=O)NC4=CC=CC=C4", "cid": 35496, "name": "Compound_35496", "mw": 425.45 }, { "smiles": "C1=CC=C(C=C1)NC(=O)NC2=NC(=NC(=N2)NC(=O)NC3=CC=CC=C3)NC(=O)NC4=CC=CC=C4", "cid": 35497, "name": "Compound_35497", "mw": 483.49 }, { "smiles": "C1(=NC(=NC(=N1)Cl)Cl)N=[N+]=[N-]", "cid": 35498, "name": "Compound_35498", "mw": 190.98 }, { "smiles": "COC1=NC(=NC(=N1)N=[N+]=[N-])OC", "cid": 35499, "name": "Compound_35499", "mw": 182.14 }, { "smiles": "CC1=NC(=NC(=N1)N=[N+]=[N-])C", "cid": 35500, "name": "Compound_35500", "mw": 150.15 }, { "smiles": "C1(=NC(=NC(=N1)N=[N+]=[N-])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35501, "name": "Compound_35501", "mw": 356.81 }, { "smiles": "C1(=NC(=N)N(C(=N1)N)O)C(Cl)(Cl)Cl", "cid": 35502, "name": "Compound_35502", "mw": 244.47 }, { "smiles": "CC1=NC(=NC(=N)N1O)C(Cl)(Cl)Cl", "cid": 35503, "name": "Compound_35503", "mw": 243.48 }, { "smiles": "C1N(CN(CN1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl", "cid": 35504, "name": "Compound_35504", "mw": 418.75 }, { "smiles": "C1N(CN(CN1C(=O)C(Cl)(Cl)Cl)C(=O)C(Cl)(Cl)Cl)C(=O)C(Cl)(Cl)Cl", "cid": 35505, "name": "Compound_35505", "mw": 523.24 }, { "smiles": "CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC", "cid": 35506, "name": "Compound_35506", "mw": 255.32 }, { "smiles": "C1N(CN(CN1C(=O)C(CCl)(Cl)Cl)C(=O)C(CCl)(Cl)Cl)C(=O)C(CCl)(Cl)Cl", "cid": 35507, "name": "Compound_35507", "mw": 565.32 }, { "smiles": "C1N(CN(CN1C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35508, "name": "Compound_35508", "mw": 439.21 }, { "smiles": "C1=CC=C(C=C1)C2=NC(N=C(N2)C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5", "cid": 35509, "name": "Compound_35509", "mw": 387.49 }, { "smiles": "CC1N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N", "cid": 35510, "name": "Compound_35510", "mw": 237.69 }, { "smiles": "CC(C)C1N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N", "cid": 35511, "name": "Compound_35511", "mw": 265.75 }, { "smiles": "CC(C)C1N=C(N=C(N1C2=CC(=C(C=C2)Cl)Cl)N)N", "cid": 35512, "name": "Compound_35512", "mw": 300.19 }, { "smiles": "CC1(N=C(N=C(N1C2=CC(=CC=C2)[N+](=O)[O-])N)N)C", "cid": 35513, "name": "Compound_35513", "mw": 262.27 }, { "smiles": "CCN1C(=O)NC(=O)NC1=O", "cid": 35514, "name": "Compound_35514", "mw": 157.13 }, { "smiles": "C1=CC=C(C=C1)C2NC(=O)NC(=O)N2", "cid": 35515, "name": "Compound_35515", "mw": 191.19 }, { "smiles": "C1=CC=C(C=C1)C2NC(=O)NC(=N2)N", "cid": 35516, "name": "Compound_35516", "mw": 190.21 }, { "smiles": "CC1NC(NC(=O)N1)C", "cid": 35518, "name": "Compound_35518", "mw": 129.16 }, { "smiles": "CC1NC(N=C(N1)N)C", "cid": 35519, "name": "Compound_35519", "mw": 128.18 }, { "smiles": "C1(NC(NC(=O)N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35520, "name": "Compound_35520", "mw": 335.83 }, { "smiles": "CC(C)C1NC(NC(=O)N1)C(C)C", "cid": 35522, "name": "Compound_35522", "mw": 185.27 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)O)N4C)N(C)C", "cid": 35523, "name": "Compound_35523", "mw": 362.39 }, { "smiles": "CC1CCCC2(C1CC(CC2)C(C)C)C", "cid": 35524, "name": "Compound_35524", "mw": 208.39 }, { "smiles": "CC=CN1CCN(C1=O)C=CC", "cid": 35525, "name": "Compound_35525", "mw": 166.22 }, { "smiles": "CCN1CCN(C1=S)CC", "cid": 35526, "name": "Compound_35526", "mw": 158.27 }, { "smiles": "CCCCN1CCN(C1=S)CCCC", "cid": 35527, "name": "Compound_35527", "mw": 214.38 }, { "smiles": "CCOC(=O)N1CSC2=CC=CC=C21", "cid": 35528, "name": "Compound_35528", "mw": 209.27 }, { "smiles": "CCOC(=O)N1C(OC2=CC=CC=C21)OC", "cid": 35529, "name": "Compound_35529", "mw": 223.23 }, { "smiles": "CCCCCCCC[NH+](CCCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCC.[Cl-]", "cid": 35530, "name": "Compound_35530", "mw": 503.22 }, { "smiles": "CCCCCCCCN(CCCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCC", "cid": 35531, "name": "Compound_35531", "mw": 466.75 }, { "smiles": "CCCCCCC[NH+](CCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCC.[Cl-]", "cid": 35532, "name": "Compound_35532", "mw": 447.11 }, { "smiles": "CCCCCCCN(CCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCC", "cid": 35533, "name": "Compound_35533", "mw": 410.65 }, { "smiles": "CCCCCCC[NH+](CCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCC.[Cl-]", "cid": 35534, "name": "Compound_35534", "mw": 461.13 }, { "smiles": "CCCCCCCN(CCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCC", "cid": 35535, "name": "Compound_35535", "mw": 424.67 }, { "smiles": "CC(C1=NC(=NC(=N1)SC)C(C)(Cl)Cl)(Cl)Cl", "cid": 35536, "name": "Compound_35536", "mw": 321.06 }, { "smiles": "C1=CC=C(C=C1)SC2=NC(=NC(=N2)C(CCl)(Cl)Cl)C(CCl)(Cl)Cl", "cid": 35537, "name": "Compound_35537", "mw": 452.02 }, { "smiles": "CSC1=NC(=NC(=N1)C(C(Cl)(Cl)Cl)(Cl)Cl)C(C(Cl)(Cl)Cl)(Cl)Cl", "cid": 35538, "name": "Compound_35538", "mw": 527.73 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)SC3=CC=CC=C3)C4=CC=CC=C4", "cid": 35539, "name": "Compound_35539", "mw": 341.44 }, { "smiles": "CN(C)C(=S)SC1=NC(=NC(=N1)Cl)SC(=S)N(C)C", "cid": 35540, "name": "Compound_35540", "mw": 353.95 }, { "smiles": "CCN(CC)C(=S)SC1=NC(=NC(=N1)Cl)SC(=S)N(CC)CC", "cid": 35541, "name": "Compound_35541", "mw": 410.06 }, { "smiles": "CN(C)C1=NC(=NC(=N1)SC(=S)N(C)C)SC(=S)N(C)C", "cid": 35545, "name": "Compound_35545", "mw": 362.58 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)SC(=S)N(CC)CC)SC(=S)N(CC)CC", "cid": 35546, "name": "Compound_35546", "mw": 446.74 }, { "smiles": "CCN(CC)C(=S)SC1=NC(=NC(=N1)SC(=S)N(CC)CC)SC(=S)N(CC)CC", "cid": 35547, "name": "Compound_35547", "mw": 522.88 }, { "smiles": "CCOP(=S)(OCC)SC1=NC(=NC(=N1)OC)OC", "cid": 35548, "name": "Compound_35548", "mw": 325.35 }, { "smiles": "CCOP(=S)(OCC)SC1=NC(=NC(=N1)C)C", "cid": 35549, "name": "Compound_35549", "mw": 293.35 }, { "smiles": "CC1=NC(=NC(=N1)NC(C(Cl)(Cl)Cl)O)C(Cl)(Cl)Cl", "cid": 35550, "name": "Compound_35550", "mw": 374.87 }, { "smiles": "CC1=NC(=NC(=N1)NC(C(Cl)(Cl)Cl)O)NC(C(Cl)(Cl)Cl)O", "cid": 35551, "name": "Compound_35551", "mw": 419.91 }, { "smiles": "C1(=NC(=NC(=N1)NC(C(Cl)(Cl)Cl)O)NC(C(Cl)(Cl)Cl)O)C(Cl)(Cl)Cl", "cid": 35552, "name": "Compound_35552", "mw": 523.25 }, { "smiles": "CC(C)COC(=O)C1=NC(=NC(=N1)C(=O)OCC(C)C)C(=O)OCC(C)C", "cid": 35553, "name": "Compound_35553", "mw": 381.43 }, { "smiles": "CNC(=O)C1=NC(=NC(=N1)C(=O)NC)C(=O)NC", "cid": 35554, "name": "Compound_35554", "mw": 252.23 }, { "smiles": "CCOC(=O)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(=O)OCC", "cid": 35555, "name": "Compound_35555", "mw": 342.57 }, { "smiles": "CCOC(=O)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35556, "name": "Compound_35556", "mw": 387.87 }, { "smiles": "C(#N)SC1=NC(=NC(=N1)SC#N)SC#N", "cid": 35557, "name": "Compound_35557", "mw": 252.31 }, { "smiles": "C(=NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)=S", "cid": 35558, "name": "Compound_35558", "mw": 372.88 }, { "smiles": "C1(=NC(=NC(=N1)Cl)N=C(Cl)Cl)N=C(Cl)Cl", "cid": 35561, "name": "Compound_35561", "mw": 307.36 }, { "smiles": "CC1=NC(=NC(=N1)NC(=O)NC(C)C)C(Cl)(Cl)Cl", "cid": 35562, "name": "Compound_35562", "mw": 312.59 }, { "smiles": "COC(=O)C1=NC(=NC(=N1)C(=O)OC)C(=O)OC", "cid": 35563, "name": "Compound_35563", "mw": 255.19 }, { "smiles": "CCOP(=S)(OCC)SC1=NC(=NC(=N1)N)N", "cid": 35564, "name": "Compound_35564", "mw": 295.33 }, { "smiles": "CCSC1=NC(=NC(=N1)SCC)SCC", "cid": 35565, "name": "Compound_35565", "mw": 261.44 }, { "smiles": "C=CCSC1=NC(=NC(=N1)SCC=C)SCC=C", "cid": 35566, "name": "Compound_35566", "mw": 297.47 }, { "smiles": "COC1=NC(=NC(=N1)CCl)OC", "cid": 35567, "name": "Compound_35567", "mw": 189.6 }, { "smiles": "CCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)OCC", "cid": 35568, "name": "Compound_35568", "mw": 286.55 }, { "smiles": "CC(C)OC1=NC(=NC(=N1)C(Cl)(Cl)Cl)OC(C)C", "cid": 35569, "name": "Compound_35569", "mw": 314.6 }, { "smiles": "CCCCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)OCCCC", "cid": 35570, "name": "Compound_35570", "mw": 342.65 }, { "smiles": "COC1=NC(=NC(=N1)CBr)OC", "cid": 35571, "name": "Compound_35571", "mw": 234.05 }, { "smiles": "COC1=NC(=NC(=N1)C(Br)Br)OC", "cid": 35572, "name": "Compound_35572", "mw": 312.95 }, { "smiles": "CC1=NC(=NC(=N1)OC)C(Cl)(Cl)Cl", "cid": 35573, "name": "Compound_35573", "mw": 242.49 }, { "smiles": "CCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", "cid": 35574, "name": "Compound_35574", "mw": 256.52 }, { "smiles": "CC1=NC(=NC(=N1)OC(C)C)C(Cl)(Cl)Cl", "cid": 35575, "name": "Compound_35575", "mw": 270.55 }, { "smiles": "CCCCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", "cid": 35576, "name": "Compound_35576", "mw": 284.57 }, { "smiles": "CCCCCCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", "cid": 35577, "name": "Compound_35577", "mw": 312.63 }, { "smiles": "COC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35578, "name": "Compound_35578", "mw": 345.83 }, { "smiles": "CCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35579, "name": "Compound_35579", "mw": 359.86 }, { "smiles": "CCCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35580, "name": "Compound_35580", "mw": 373.88 }, { "smiles": "C=CCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35581, "name": "Compound_35581", "mw": 371.87 }, { "smiles": "CC(C)OC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35582, "name": "Compound_35582", "mw": 373.88 }, { "smiles": "CCCCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35583, "name": "Compound_35583", "mw": 387.91 }, { "smiles": "CCCCCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35584, "name": "Compound_35584", "mw": 401.94 }, { "smiles": "CCCCCCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35585, "name": "Compound_35585", "mw": 415.96 }, { "smiles": "CCCCCCCCCCCCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35586, "name": "Compound_35586", "mw": 500.12 }, { "smiles": "COC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=CC=C2", "cid": 35587, "name": "Compound_35587", "mw": 304.56 }, { "smiles": "CCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=CC=C2", "cid": 35588, "name": "Compound_35588", "mw": 318.59 }, { "smiles": "COC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=C(C=C2)Cl", "cid": 35589, "name": "Compound_35589", "mw": 339.01 }, { "smiles": "COC1=NC(=NC(=N1)C(Br)(Br)Br)C(Br)(Br)Br", "cid": 35590, "name": "Compound_35590", "mw": 612.53 }, { "smiles": "CSC1=NC(=NC(=N1)C=[N+]=[N-])SC", "cid": 35591, "name": "Compound_35591", "mw": 213.29 }, { "smiles": "C1=CC=C(C=C1)SC2=NC(=NC(=N2)SC3=CC=CC=C3)SC4=CC=CC=C4", "cid": 35592, "name": "Compound_35592", "mw": 405.57 }, { "smiles": "CCCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)OCCC", "cid": 35593, "name": "Compound_35593", "mw": 314.6 }, { "smiles": "COC1=NC(=O)NC(=O)N1", "cid": 35596, "name": "Compound_35596", "mw": 143.1 }, { "smiles": "CC(C)C1=NC(=O)NC(=O)N1", "cid": 35597, "name": "Compound_35597", "mw": 155.16 }, { "smiles": "C1=CC(=CC=C1C2=NC(=O)NC(=O)N2)Cl", "cid": 35598, "name": "Compound_35598", "mw": 223.62 }, { "smiles": "C(C(=N)N)Cl", "cid": 35602, "name": "Compound_35602", "mw": 92.53 }, { "smiles": "C(C(=N)N)(Cl)Cl", "cid": 35605, "name": "Compound_35605", "mw": 126.97 }, { "smiles": "C(=N)(C(Cl)(Cl)Cl)N", "cid": 35608, "name": "Compound_35608", "mw": 161.42 }, { "smiles": "CC(C(=N)N)(Cl)Cl", "cid": 35612, "name": "Compound_35612", "mw": 141.0 }, { "smiles": "C(C(C(=N)N)(Cl)Cl)Cl", "cid": 35615, "name": "Compound_35615", "mw": 175.45 }, { "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)F)F", "cid": 35624, "name": "Compound_35624", "mw": 209.15 }, { "smiles": "CC(C)COC1=NC(=NC(=N1)Cl)Cl", "cid": 35625, "name": "Compound_35625", "mw": 222.08 }, { "smiles": "C1=CC=C(C=C1)COC2=NC(=NC(=N2)Cl)Cl", "cid": 35626, "name": "Compound_35626", "mw": 256.09 }, { "smiles": "C1=CC=C(C(=C1)OC2=NC(=NC(=N2)Cl)Cl)Cl", "cid": 35627, "name": "Compound_35627", "mw": 276.51 }, { "smiles": "C1=CC(=CC=C1OC2=NC(=NC(=N2)Cl)Cl)Cl", "cid": 35628, "name": "Compound_35628", "mw": 276.51 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OC2=NC(=NC(=N2)Cl)Cl", "cid": 35629, "name": "Compound_35629", "mw": 345.4 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=NC(=NC(=N2)Cl)Cl", "cid": 35630, "name": "Compound_35630", "mw": 287.06 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2OC3=NC(=NC(=N3)Cl)Cl", "cid": 35631, "name": "Compound_35631", "mw": 292.12 }, { "smiles": "CCC[N+](C)(C)CCOC(=O)C.[I-]", "cid": 35632, "name": "Compound_35632", "mw": 301.17 }, { "smiles": "CC1=CC(=C(C=C1Cl)C(C)(C)C)O", "cid": 35634, "name": "Compound_35634", "mw": 198.69 }, { "smiles": "CCCSC1=NC(=NC(=N1)Cl)Cl", "cid": 35635, "name": "Compound_35635", "mw": 224.12 }, { "smiles": "CC(C)SC1=NC(=NC(=N1)Cl)Cl", "cid": 35636, "name": "Compound_35636", "mw": 224.12 }, { "smiles": "CCCCSC1=NC(=NC(=N1)Cl)Cl", "cid": 35637, "name": "Compound_35637", "mw": 238.14 }, { "smiles": "C1=CC(=CC=C1SC2=NC(=NC(=N2)Cl)Cl)Cl", "cid": 35638, "name": "Compound_35638", "mw": 292.58 }, { "smiles": "C(C1=NC(=NC(=N1)Cl)Cl)Cl", "cid": 35639, "name": "Compound_35639", "mw": 198.44 }, { "smiles": "C1(=NC(=NC(=N1)Cl)Cl)C(Cl)Cl", "cid": 35640, "name": "Compound_35640", "mw": 232.89 }, { "smiles": "C(C1=NC(=NC(=N1)Cl)Cl)Br", "cid": 35641, "name": "Compound_35641", "mw": 242.89 }, { "smiles": "C1(=NC(=NC(=N1)Cl)Cl)C(Br)Br", "cid": 35642, "name": "Compound_35642", "mw": 321.79 }, { "smiles": "C(C1=NC(=NC(=N1)Cl)Cl)I", "cid": 35643, "name": "Compound_35643", "mw": 289.89 }, { "smiles": "C1(=NC(=NC(=N1)Cl)Cl)C(I)I", "cid": 35644, "name": "Compound_35644", "mw": 415.79 }, { "smiles": "CC(C1=NC(=NC(=N1)Cl)Cl)(Cl)Cl", "cid": 35645, "name": "Compound_35645", "mw": 246.91 }, { "smiles": "C(C(C1=NC(=NC(=N1)Cl)Cl)(Cl)Cl)Cl", "cid": 35646, "name": "Compound_35646", "mw": 281.36 }, { "smiles": "CCCC1=NC(=NC(=N1)Cl)Cl", "cid": 35647, "name": "Compound_35647", "mw": 192.05 }, { "smiles": "CC(C)C1=NC(=NC(=N1)Cl)Cl", "cid": 35648, "name": "Compound_35648", "mw": 192.05 }, { "smiles": "CCOC1=NC(=NC(=N1)Cl)OCC", "cid": 35649, "name": "Compound_35649", "mw": 203.63 }, { "smiles": "CC(C)OC1=NC(=NC(=N1)Cl)OC(C)C", "cid": 35650, "name": "Compound_35650", "mw": 231.68 }, { "smiles": "C1=CC=C(C(=C1)OC2=NC(=NC(=N2)Cl)OC3=CC=CC=C3Cl)Cl", "cid": 35651, "name": "Compound_35651", "mw": 368.61 }, { "smiles": "C1=CC(=CC=C1OC2=NC(=NC(=N2)Cl)OC3=CC=C(C=C3)Cl)Cl", "cid": 35652, "name": "Compound_35652", "mw": 368.61 }, { "smiles": "CC1=CC=C(C=C1)OC2=NC(=NC(=N2)Cl)OC3=CC=C(C=C3)C", "cid": 35653, "name": "Compound_35653", "mw": 327.77 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=NC(=NC(=N2)Cl)OC3=CC=C(C=C3)[N+](=O)[O-]", "cid": 35654, "name": "Compound_35654", "mw": 389.71 }, { "smiles": "CCOC1=NC(=NC(=N1)Cl)SCC", "cid": 35655, "name": "Compound_35655", "mw": 219.7 }, { "smiles": "CCCCOC1=NC(=NC(=N1)Cl)SCCCC", "cid": 35656, "name": "Compound_35656", "mw": 275.81 }, { "smiles": "CCSC1=NC(=NC(=N1)Cl)SCC", "cid": 35657, "name": "Compound_35657", "mw": 235.76 }, { "smiles": "CC1=NC(=NC(=N1)Cl)C", "cid": 35658, "name": "Compound_35658", "mw": 143.58 }, { "smiles": "CC1=NC(=NC(=N1)Cl)C(Cl)(Cl)Cl", "cid": 35659, "name": "Compound_35659", "mw": 246.91 }, { "smiles": "CC1=NC(=NC(=N1)Cl)C=[N+]=[N-]", "cid": 35660, "name": "Compound_35660", "mw": 169.58 }, { "smiles": "C(C1=NC(=NC(=N1)Cl)CCl)Cl", "cid": 35661, "name": "Compound_35661", "mw": 212.47 }, { "smiles": "C1(=NC(=NC(=N1)Cl)C(Cl)Cl)C(Cl)Cl", "cid": 35662, "name": "Compound_35662", "mw": 281.36 }, { "smiles": "C1(=NC(=NC(=N1)Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35663, "name": "Compound_35663", "mw": 350.25 }, { "smiles": "CC(C1=NC(=NC(=N1)Cl)C(C)(Cl)Cl)(Cl)Cl", "cid": 35664, "name": "Compound_35664", "mw": 309.41 }, { "smiles": "C(C(C1=NC(=NC(=N1)Cl)C(CCl)(Cl)Cl)(Cl)Cl)Cl", "cid": 35665, "name": "Compound_35665", "mw": 378.3 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C=[N+]=[N-])Cl", "cid": 35666, "name": "Compound_35666", "mw": 231.65 }, { "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)C3=CC=C(C=C3)Cl", "cid": 35667, "name": "Compound_35667", "mw": 302.16 }, { "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)Cl)C3=CC=C(C=C3)Cl)Cl", "cid": 35668, "name": "Compound_35668", "mw": 336.61 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C2=NC(=NC(=N2)Cl)C3=CC(=CC=C3)[N+](=O)[O-]", "cid": 35669, "name": "Compound_35669", "mw": 357.71 }, { "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)Br)Br", "cid": 35670, "name": "Compound_35670", "mw": 330.97 }, { "smiles": "C1=CC=C(C=C1)SC2=NC(=NC(=N2)Br)Br", "cid": 35671, "name": "Compound_35671", "mw": 347.03 }, { "smiles": "C(C(C1=NC(=NC(=N1)Br)Br)(Cl)Cl)Cl", "cid": 35672, "name": "Compound_35672", "mw": 370.26 }, { "smiles": "C(C(C1=NC(=NC(=N1)Br)C(CCl)(Cl)Cl)(Cl)Cl)Cl", "cid": 35673, "name": "Compound_35673", "mw": 422.75 }, { "smiles": "C(C(C(Cl)(Cl)Cl)(Cl)Cl)OC1=NC(=NC(=N1)OCC(C(Cl)(Cl)Cl)(Cl)Cl)OCC(C(Cl)(Cl)Cl)(Cl)Cl", "cid": 35674, "name": "Compound_35674", "mw": 771.99 }, { "smiles": "CC(C)COC1=NC(=NC(=N1)OCC(C)C)OCC(C)C", "cid": 35675, "name": "Compound_35675", "mw": 297.4 }, { "smiles": "C(C(C(=O)[O-])NC(=O)N)C(=O)[O-].[Ca+2]", "cid": 35676, "name": "Compound_35676", "mw": 214.19 }, { "smiles": "COC(=O)C1OC2=C(CC3=C(O1)C=CC(=C3)Cl)C=C(C=C2)Cl", "cid": 35678, "name": "Compound_35678", "mw": 339.17 }, { "smiles": "CC(C)N1CNC(=O)NC1", "cid": 35679, "name": "Compound_35679", "mw": 143.19 }, { "smiles": "CC1(CC=CC(N1CCC2=C(C=CC=C2Cl)C(=O)O)(C)C)C", "cid": 35680, "name": "Compound_35680", "mw": 321.85 }, { "smiles": "C1=CC=C(C(=C1)CCl)O.C1=CC(=CC(=C1)O)CCl.C1=CC(=CC=C1CCl)O", "cid": 35681, "name": "Compound_35681", "mw": 427.76 }, { "smiles": "C1=CC=C(C(=C1)CCl)O", "cid": 35682, "name": "Compound_35682", "mw": 142.59 }, { "smiles": "C1=CC(=CC(=C1)O)CCl", "cid": 35683, "name": "Compound_35683", "mw": 142.58 }, { "smiles": "C1=CC(=CC=C1CCl)O", "cid": 35684, "name": "Compound_35684", "mw": 142.59 }, { "smiles": "CN1C2=C(N=C1N(C)CCO)N(C(=O)N(C2=O)C)C", "cid": 35685, "name": "Compound_35685", "mw": 267.29 }, { "smiles": "CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)O)C3=CC=CC=C3", "cid": 35686, "name": "Compound_35686", "mw": 322.32 }, { "smiles": "CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])SC1=NN=C3N(C4=C(S3)C=C(C=C4)S(=O)(=O)[O-])CC.[NH4+].[NH4+]", "cid": 35687, "name": "Compound_35687", "mw": 548.69 }, { "smiles": "CCN1C2=C(C=C(C=C2)S(=O)(=O)O)SC1=NN=C3N(C4=C(S3)C=C(C=C4)S(=O)(=O)O)CC", "cid": 35688, "name": "Compound_35688", "mw": 514.63 }, { "smiles": "CC1=NC(=NC(=N1)Cl)C2=CC=CC=C2", "cid": 35689, "name": "Compound_35689", "mw": 205.65 }, { "smiles": "C1=CN=C(N=C1N=C(N)N)N=C(N)N.Cl.Cl", "cid": 35690, "name": "Compound_35690", "mw": 267.12 }, { "smiles": "C1=CN=C(N=C1N=C(N)N)N=C(N)N", "cid": 35691, "name": "Compound_35691", "mw": 194.2 }, { "smiles": "C1=CC=NC(=C1)NC(=NCCNC(=NCC[NH3+])N)N.OS(=O)(=O)[O-]", "cid": 35692, "name": "Compound_35692", "mw": 362.42 }, { "smiles": "C1=CC=NC(=C1)NC(=NCCNC(=NCCN)N)N", "cid": 35693, "name": "Compound_35693", "mw": 264.34 }, { "smiles": "CC1=C(C(=CC=C1)C)CCNN", "cid": 35694, "name": "Compound_35694", "mw": 164.25 }, { "smiles": "CCCCCC(C)OC(=O)CC(C)O", "cid": 35695, "name": "Compound_35695", "mw": 202.29 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)N=NC2C(=NN(C2=O)C3=CC=CC=C3)C", "cid": 35696, "name": "Compound_35696", "mw": 421.5 }, { "smiles": "CN1C2=C(N=C1N3CCOCC3)N(C(=O)N(C2=O)C)C", "cid": 35697, "name": "Compound_35697", "mw": 279.3 }, { "smiles": "C#CCCCCCCC(=O)O", "cid": 35698, "name": "Compound_35698", "mw": 154.21 }, { "smiles": "CC(C)CNC(=O)N1CCNC1=O", "cid": 35699, "name": "Compound_35699", "mw": 185.23 }, { "smiles": "CC1=CC2=C(C=C1)SC3=CC=CC=C32", "cid": 35700, "name": "Compound_35700", "mw": 198.29 }, { "smiles": "CCC1=C2C=CC3=CC=CC=C3C2=CC=C1", "cid": 35701, "name": "Compound_35701", "mw": 206.29 }, { "smiles": "CC1=CC2=C3C(=CC=C2)C4=CC=CC=C4C3=C1", "cid": 35702, "name": "Compound_35702", "mw": 216.28 }, { "smiles": "CCOC1=CC2=C(C=C1)C=CC(=O)O2", "cid": 35703, "name": "Compound_35703", "mw": 190.2 }, { "smiles": "CC[NH+](CC)C1CSSC1.C(=O)(C(=O)[O-])O", "cid": 35704, "name": "Compound_35704", "mw": 267.37 }, { "smiles": "CCN(CC)C1CSSC1", "cid": 35705, "name": "Compound_35705", "mw": 177.34 }, { "smiles": "CC[N+](C)(CC)C1CSSC1.[I-]", "cid": 35706, "name": "Compound_35706", "mw": 319.28 }, { "smiles": "CCCC[NH+](CCCC)C1CSSC1.C(=O)(C(=O)[O-])O", "cid": 35708, "name": "Compound_35708", "mw": 323.48 }, { "smiles": "CCCCN(CCCC)C1CSSC1", "cid": 35709, "name": "Compound_35709", "mw": 233.45 }, { "smiles": "CCCC[N+](C)(CCCC)C1CSSC1.[I-]", "cid": 35710, "name": "Compound_35710", "mw": 375.38 }, { "smiles": "C[N+]1(CCCCCC1)C2CSSC2.[I-]", "cid": 35712, "name": "Compound_35712", "mw": 345.31 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 35714, "name": "Compound_35714", "mw": 596.19 }, { "smiles": "CCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCC)CCC.[Cl-]", "cid": 35715, "name": "Compound_35715", "mw": 419.05 }, { "smiles": "CCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCC)CCC", "cid": 35716, "name": "Compound_35716", "mw": 382.59 }, { "smiles": "CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O", "cid": 35717, "name": "Compound_35717", "mw": 221.21 }, { "smiles": "CC(C)CCOC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", "cid": 35718, "name": "Compound_35718", "mw": 257.76 }, { "smiles": "CC(C)CCOC(=O)C(C1=CC=CC=C1)N", "cid": 35719, "name": "Compound_35719", "mw": 221.3 }, { "smiles": "CC(=O)CC[N+](C)(C)C.[I-]", "cid": 35720, "name": "Compound_35720", "mw": 257.12 }, { "smiles": "C1=CC=C2C=C(C(=CC2=C1)CC3=CC4=CC=CC=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-].[Ag+].[Ag+]", "cid": 35723, "name": "Compound_35723", "mw": 642.21 }, { "smiles": "C1=CC=C2C=C(C(=CC2=C1)CC3=CC4=CC=CC=C4C=C3S(=O)(=O)O)S(=O)(=O)O", "cid": 35724, "name": "Compound_35724", "mw": 428.49 }, { "smiles": "C1CC2CC3CC1CC(C2)(C3)O", "cid": 35725, "name": "Compound_35725", "mw": 166.26 }, { "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.CBr", "cid": 35726, "name": "Compound_35726", "mw": 350.3 }, { "smiles": "CCCCC(C)(CCC)C(=O)O", "cid": 35727, "name": "Compound_35727", "mw": 172.27 }, { "smiles": "CCCCCC(CCC)C(=O)O", "cid": 35728, "name": "Compound_35728", "mw": 172.27 }, { "smiles": "COC1=NC2=C(O1)C=CC(=C2)Cl", "cid": 35729, "name": "Compound_35729", "mw": 183.59 }, { "smiles": "CC1[C@H](C(C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC)O", "cid": 35730, "name": "Compound_35730", "mw": 518.69 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O", "cid": 35731, "name": "Compound_35731", "mw": 481.63 }, { "smiles": "C12C3C(C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)OC1C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 35733, "name": "Compound_35733", "mw": 613.62 }, { "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC2[C@H](OC([C@H](C2O)O)CO)O)I)N(C)C(=O)C)I", "cid": 35734, "name": "Compound_35734", "mw": 789.1 }, { "smiles": "COC1=NC(=NC(=N1)C(CCl)(Cl)Cl)OC", "cid": 35735, "name": "Compound_35735", "mw": 272.52 }, { "smiles": "CCOP(=O)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C", "cid": 35736, "name": "Compound_35736", "mw": 329.33 }, { "smiles": "C1CCC(CC1)NCCCO", "cid": 35737, "name": "Compound_35737", "mw": 157.26 }, { "smiles": "C1COCC[NH+]1CC2=C(C(=C3C(=C2O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)C[NH+]5CCOCC5)O.[Cl-].[Cl-]", "cid": 35738, "name": "Compound_35738", "mw": 573.43 }, { "smiles": "C1COCCN1CC2=C(C(=C3C(=C2O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)CN5CCOCC5)O", "cid": 35739, "name": "Compound_35739", "mw": 500.5 }, { "smiles": "C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I", "cid": 35740, "name": "Compound_35740", "mw": 1287.92 }, { "smiles": "C1C(=O)NC(=O)N1OCC2=CC=C(C=C2)Cl", "cid": 35742, "name": "Compound_35742", "mw": 240.65 }, { "smiles": "CCCC1=C(C=C(C=C1)C)O", "cid": 35743, "name": "Compound_35743", "mw": 150.22 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C=O", "cid": 35745, "name": "Compound_35745", "mw": 175.01 }, { "smiles": "C1=C(C=C(C=C1Cl)Cl)C=O", "cid": 35746, "name": "Compound_35746", "mw": 175.01 }, { "smiles": "CCCC(C)C1(C(=O)N(C(=O)N(C1=O)COC)COC)CC=C", "cid": 35747, "name": "Compound_35747", "mw": 326.39 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCO", "cid": 35748, "name": "Compound_35748", "mw": 247.26 }, { "smiles": "C1CNC(N1)C(C(C(F)(F)F)(F)F)(F)F", "cid": 35749, "name": "Compound_35749", "mw": 240.12 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)NC2=NC(=NC=C2)N", "cid": 35750, "name": "Compound_35750", "mw": 230.23 }, { "smiles": "CC(=O)C1=CC=C(C=C1)OCC(=O)N2CCCCC2", "cid": 35751, "name": "Compound_35751", "mw": 261.32 }, { "smiles": "CC1CCN(CC1)C(=O)COC2=CC=C(C=C2)C(=O)C", "cid": 35752, "name": "Compound_35752", "mw": 275.35 }, { "smiles": "CCN1C(=O)C=C(C1=O)C", "cid": 35753, "name": "Compound_35753", "mw": 139.15 }, { "smiles": "CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C", "cid": 35754, "name": "Compound_35754", "mw": 281.31 }, { "smiles": "CC(=NO)C1=CC=C(C=C1)OCC(=O)N2CCCCC2", "cid": 35755, "name": "Compound_35755", "mw": 276.34 }, { "smiles": "CC1CCCC2C1(CC(C2)(C)C(C)C)C", "cid": 35756, "name": "Compound_35756", "mw": 208.39 }, { "smiles": "CC(=O)NC1=CC=C(O1)C(=O)OC", "cid": 35757, "name": "Compound_35757", "mw": 183.16 }, { "smiles": "CN1CCC(=C2C3=CC=CC=C3C(C4=CC=CC=C42)O)CC1", "cid": 35758, "name": "Compound_35758", "mw": 291.39 }, { "smiles": "C[NH+]1CCC(=C2C3=CC=CC=C3C(C4=CC=CC=C42)O)CC1.[Cl-]", "cid": 35759, "name": "Compound_35759", "mw": 327.86 }, { "smiles": "C1CCCCCC(=O)C(CCCC1)Br", "cid": 35760, "name": "Compound_35760", "mw": 261.2 }, { "smiles": "C1=C(C=C(C(=C1Cl)OC2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl", "cid": 35761, "name": "Compound_35761", "mw": 376.88 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)OC2=C(C=C(C=C2)Cl)Cl", "cid": 35762, "name": "Compound_35762", "mw": 307.99 }, { "smiles": "CCCN1C(=C(N=C1Br)Br)Br", "cid": 35763, "name": "Compound_35763", "mw": 346.85 }, { "smiles": "COC1=CC=C(C=C1)OC(=O)C=CC(=O)OC2=CC=C(C=C2)OC", "cid": 35764, "name": "Compound_35764", "mw": 328.32 }, { "smiles": "CC1=NN(C(=C1C(=O)C2=CC=CC=C2F)N)C", "cid": 35765, "name": "Compound_35765", "mw": 233.25 }, { "smiles": "CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)OC4(O3)[C@@H]([C@@H]([C@H]([C@H](O4)[C@H](CO)N)O)O)O)O)N", "cid": 35766, "name": "Compound_35766", "mw": 527.52 }, { "smiles": "CC1CCCC2=CC=CC=C12.CC1=C2CCCCC2=CC=C1", "cid": 35767, "name": "Compound_35767", "mw": 292.47 }, { "smiles": "CC(C)CCCCC(C)CCCC(C)C", "cid": 35768, "name": "Compound_35768", "mw": 212.42 }, { "smiles": "COP(=O)(O)OC1=CC=C(C=C1)C#N", "cid": 35771, "name": "Compound_35771", "mw": 213.13 }, { "smiles": "C[C@H]1CC[C@H]2[C@@](C3[C@H]([C@@H]([C@]4(C5CCC6[C@]7([C@]5(CC4C3CN2C1)O[C@@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O", "cid": 35772, "name": "Compound_35772", "mw": 657.8 }, { "smiles": "CC(=O)C1(CC(OC1=O)COCC#C)CC2=CC=CC=C2", "cid": 35773, "name": "Compound_35773", "mw": 286.33 }, { "smiles": "CC1=NN(C2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F)C", "cid": 35775, "name": "Compound_35775", "mw": 286.31 }, { "smiles": "C[C@H]1CC[C@@H](OC1C(C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(C)O)C)C)C)C)C)OC", "cid": 35776, "name": "Compound_35776", "mw": 708.97 }, { "smiles": "CN(C)C1=CC=C(C=C1)C2SCCS2", "cid": 35777, "name": "Compound_35777", "mw": 225.38 }, { "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 35778, "name": "Compound_35778", "mw": 344.88 }, { "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCCN(CC)CC", "cid": 35779, "name": "Compound_35779", "mw": 308.42 }, { "smiles": "C1=CC=C(C=C1)OC2=CC3=C(C=C2)NC=C3CCN", "cid": 35780, "name": "Compound_35780", "mw": 252.32 }, { "smiles": "C1=C(C=C(C2=C1C(=CN2)CCN)O)O", "cid": 35781, "name": "Compound_35781", "mw": 192.22 }, { "smiles": "CCCCC(C)(CC)C(=O)OCCC[NH+]1CCN(CC1)C.[Cl-]", "cid": 35782, "name": "Compound_35782", "mw": 334.93 }, { "smiles": "CCCCC(C)(CC)C(=O)OCCCN1CCN(CC1)C", "cid": 35783, "name": "Compound_35783", "mw": 298.47 }, { "smiles": "CCCCC(C)C(C)O", "cid": 35784, "name": "Compound_35784", "mw": 130.23 }, { "smiles": "CCC(=O)C1CC(CC=C1C)C(C)C", "cid": 35785, "name": "Compound_35785", "mw": 194.32 }, { "smiles": "C1=CC=C(C=C1)C(=O)N[N+]2=CC3=CC=CC=C3C=C2.[Cl-]", "cid": 35787, "name": "Compound_35787", "mw": 284.75 }, { "smiles": "C(C(C(C(Cl)Cl)Cl)Cl)Cl", "cid": 35789, "name": "Compound_35789", "mw": 230.35 }, { "smiles": "CC1=CC2=C(C=C1)C=CS2", "cid": 35790, "name": "Compound_35790", "mw": 148.23 }, { "smiles": "CC1CCCCC12SCCS2", "cid": 35791, "name": "Compound_35791", "mw": 188.36 }, { "smiles": "C1CSC(S1)C2=CC=CS2", "cid": 35792, "name": "Compound_35792", "mw": 188.34 }, { "smiles": "CCN1C(=NNC1=O)C2=CC=C(C=C2)Cl", "cid": 35793, "name": "Compound_35793", "mw": 223.66 }, { "smiles": "C=CCN1C=CN=C1", "cid": 35794, "name": "Compound_35794", "mw": 108.14 }, { "smiles": "CC1=CN=C(N=C1N=C(N)N)N=C(N)N", "cid": 35795, "name": "Compound_35795", "mw": 208.23 }, { "smiles": "C1=CN=C(N=C1NN=C(N)N)NN=C(N)N", "cid": 35796, "name": "Compound_35796", "mw": 224.23 }, { "smiles": "CC1=CN=C(N=C1NN=C(N)N)NN=C(N)N", "cid": 35797, "name": "Compound_35797", "mw": 238.26 }, { "smiles": "CC1=CC(=NC(=N1)N)NN=C(N)N", "cid": 35798, "name": "Compound_35798", "mw": 181.2 }, { "smiles": "C1=CC(=CC(=C1)F)C(C[NH3+])O.[Br-]", "cid": 35799, "name": "Compound_35799", "mw": 236.08 }, { "smiles": "C1=CC(=CC(=C1)F)C(CN)O", "cid": 35800, "name": "Compound_35800", "mw": 155.17 }, { "smiles": "C(CCl)C=CCl", "cid": 35801, "name": "Compound_35801", "mw": 125.0 }, { "smiles": "COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=C(C=C3)F", "cid": 35802, "name": "Compound_35802", "mw": 313.29 }, { "smiles": "COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3CC3", "cid": 35803, "name": "Compound_35803", "mw": 259.27 }, { "smiles": "CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C", "cid": 35804, "name": "Compound_35804", "mw": 398.63 }, { "smiles": "CC1([C@H]([C@@H](C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCCN4CCCC4)C5=CC=CC=C5)C", "cid": 35805, "name": "Compound_35805", "mw": 457.61 }, { "smiles": "CC1=CC(=NC(=N1)NN=C(N)N)NN=C(N)N", "cid": 35806, "name": "Compound_35806", "mw": 238.26 }, { "smiles": "CC[NH2+]CC[N+]1=CNC2=CC=CC=C21.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 35807, "name": "Compound_35807", "mw": 369.33 }, { "smiles": "CCC[NH2+]CC[N+]1=CNC2=CC=CC=C21.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 35809, "name": "Compound_35809", "mw": 383.36 }, { "smiles": "CCCCC[NH2+]CC[N+]1=CNC2=CC=CC=C21.C(=O)(C(=O)[O-])[O-]", "cid": 35811, "name": "Compound_35811", "mw": 321.38 }, { "smiles": "CC(C)CC[NH2+]CC[N+]1=CNC2=CC=CC=C21.C(=O)(C(=O)[O-])[O-]", "cid": 35813, "name": "Compound_35813", "mw": 321.38 }, { "smiles": "C1=CC=C(C=C1)C[NH2+]CC[N+]2=CNC3=CC=CC=C32.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 35815, "name": "Compound_35815", "mw": 431.4 }, { "smiles": "COC1=CC=C(C=C1)C[NH2+]CC[N+]2=CNC3=CC=CC=C32.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 35817, "name": "Compound_35817", "mw": 461.43 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C[NH2+]CC[N+]2=CNC3=CC=CC=C32.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 35819, "name": "Compound_35819", "mw": 521.48 }, { "smiles": "CC1=CCCC(C1CCC(=O)C)(C)C", "cid": 35821, "name": "Compound_35821", "mw": 194.32 }, { "smiles": "CCC=CCCCCC(=O)O", "cid": 35822, "name": "Compound_35822", "mw": 156.23 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl", "cid": 35823, "name": "Compound_35823", "mw": 326.44 }, { "smiles": "C[C@@H]1[C@@H](C2=C(O1)C=CC(=C2)[N+](C)(C)C)O.[I-]", "cid": 35824, "name": "Compound_35824", "mw": 335.18 }, { "smiles": "C[C@@H]1[C@H](C2=C(O1)C=CC(=C2)[N+](C)(C)C)O.[I-]", "cid": 35826, "name": "Compound_35826", "mw": 335.18 }, { "smiles": "C[C@@H]1[C@H](C2=C(O1)C(=CC=C2)[N+](C)(C)C)O.[I-]", "cid": 35828, "name": "Compound_35828", "mw": 335.18 }, { "smiles": "CC1C(=O)C2=C(O1)C=CC(=C2)[N+](C)(C)C.[I-]", "cid": 35830, "name": "Compound_35830", "mw": 333.17 }, { "smiles": "CC1C(=O)C2=C(O1)C(=CC=C2)[N+](C)(C)C.[I-]", "cid": 35832, "name": "Compound_35832", "mw": 333.17 }, { "smiles": "COC(=O)C1=CN2CCC1CC2", "cid": 35834, "name": "Compound_35834", "mw": 167.21 }, { "smiles": "C1C[NH+](CC2=C1NC3=C2C=C(C=C3)F)CCCC(=O)C4=CC=C(C=C4)F.[Cl-]", "cid": 35835, "name": "Compound_35835", "mw": 390.86 }, { "smiles": "C1CN(CC2=C1NC3=C2C=C(C=C3)F)CCCC(=O)C4=CC=C(C=C4)F", "cid": 35836, "name": "Compound_35836", "mw": 354.4 }, { "smiles": "C1=CC=C2C(=C1)C=C3C4=CC=CC=C4C5=CC6=CC=CC=C6C7=C5C3=C2C8=CC=CC=C87", "cid": 35837, "name": "Compound_35837", "mw": 402.5 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C4=CC5=CC=CC=C5C6=C4C7=C(C=C6)C8=CC=CC=C8C=C37", "cid": 35838, "name": "Compound_35838", "mw": 402.5 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C4=C5C(=CC6=CC=CC=C64)C=CC7=CC8=CC=CC=C8C3=C75", "cid": 35839, "name": "Compound_35839", "mw": 402.5 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C4=C5C(=CC6=CC=CC=C64)C7=CC=CC=C7C8=CC9=CC=CC=C9C3=C85", "cid": 35840, "name": "Compound_35840", "mw": 452.56 }, { "smiles": "CCC=C(C)C#N", "cid": 35841, "name": "Compound_35841", "mw": 95.14 }, { "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C3=C2C=CC(=C3)[N+](=O)[O-]", "cid": 35842, "name": "Compound_35842", "mw": 270.2 }, { "smiles": "C1C2CC3CC1CC(C2)N=C3NN.Cl", "cid": 35845, "name": "Compound_35845", "mw": 215.73 }, { "smiles": "C1C2CC3CC1CC(C2)N=C3NN", "cid": 35846, "name": "Compound_35846", "mw": 179.27 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC", "cid": 35847, "name": "Compound_35847", "mw": 466.84 }, { "smiles": "C(COCCOCCN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+]", "cid": 35848, "name": "Compound_35848", "mw": 424.31 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)SC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N", "cid": 35849, "name": "Compound_35849", "mw": 403.5 }, { "smiles": "COC1=CC=CC=C1C=CC(=O)C2=C(C=CC(=C2)Cl)OCCCC(=O)O", "cid": 35850, "name": "Compound_35850", "mw": 374.82 }, { "smiles": "CC1=CC=C(C=C1)C[NH2+]CC[N+]2=CNC3=CC=CC=C32.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 35851, "name": "Compound_35851", "mw": 445.43 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(=C(C2=O)CCl)CCl", "cid": 35853, "name": "Compound_35853", "mw": 255.1 }, { "smiles": "COCCOCC1=CC=CC=C1", "cid": 35855, "name": "Compound_35855", "mw": 166.22 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CC#N", "cid": 35856, "name": "Compound_35856", "mw": 193.25 }, { "smiles": "C1=CC=C(C=C1)NC(=O)C(Cl)Cl", "cid": 35857, "name": "Compound_35857", "mw": 204.06 }, { "smiles": "CC(C)C1CCCC(C1)C2CCCCC2", "cid": 35858, "name": "Compound_35858", "mw": 208.39 }, { "smiles": "CCCCCCCCCCCCC=CCCCCC(=O)O", "cid": 35859, "name": "Compound_35859", "mw": 296.49 }, { "smiles": "C=CCCCCCCC(=O)O", "cid": 35860, "name": "Compound_35860", "mw": 156.22 }, { "smiles": "CC1=CC2=CC=CC3=C2C4=C(C=C3)C5=CC=CC=C5C=C14", "cid": 35861, "name": "Compound_35861", "mw": 266.34 }, { "smiles": "CSC(C#N)NC(=O)C1=CC=C(C=C1)[N+](=O)[O-]", "cid": 35862, "name": "Compound_35862", "mw": 251.27 }, { "smiles": "COC1=CC=C(C=C1)C(=O)NC(C#N)SC", "cid": 35863, "name": "Compound_35863", "mw": 236.3 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC=C3C=O", "cid": 35864, "name": "Compound_35864", "mw": 206.24 }, { "smiles": "CC1CC2C3C=C(C4=CC5=C(CC4(C3C(CC2(C1(C(=O)CO)O)C)O)C)C=NN5C6=CC=C(C=C6)F)C", "cid": 35865, "name": "Compound_35865", "mw": 506.62 }, { "smiles": "CNCCOC1C2=CC=CC=C2CCC3=CC=CC=C13", "cid": 35868, "name": "Compound_35868", "mw": 267.37 }, { "smiles": "CC1=C2C=CC=CC2=C(C3=CC=CC=C13)COC(=O)C", "cid": 35869, "name": "Compound_35869", "mw": 264.32 }, { "smiles": "CC(=O)OC1C2=CC=CC=C2C(=O)C3=CC=CC=C3S1", "cid": 35870, "name": "Compound_35870", "mw": 284.34 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCCCC[NH3+].C(CCC(=O)[O-])CC(=O)O", "cid": 35871, "name": "Compound_35871", "mw": 348.44 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCCCCN", "cid": 35872, "name": "Compound_35872", "mw": 202.3 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCCCCCC[NH3+].C(CCC(=O)[O-])CC(=O)O", "cid": 35873, "name": "Compound_35873", "mw": 376.5 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCCCCCCN", "cid": 35874, "name": "Compound_35874", "mw": 230.35 }, { "smiles": "CC(=C(Cl)Cl)CCl", "cid": 35875, "name": "Compound_35875", "mw": 159.44 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "cid": 35876, "name": "Compound_35876", "mw": 514.66 }, { "smiles": "CC(C)CNCCCCNCC(C)C", "cid": 35877, "name": "Compound_35877", "mw": 200.37 }, { "smiles": "CCOC(=O)NC1CC2=CC=CC=C2CC3=CC=CC=C13", "cid": 35878, "name": "Compound_35878", "mw": 281.36 }, { "smiles": "CNC(=O)ON=C1C2=C(CCC3=CC=CC=C31)N=CC=C2", "cid": 35879, "name": "Compound_35879", "mw": 281.31 }, { "smiles": "C[NH+](C)CC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2.[Cl-]", "cid": 35880, "name": "Compound_35880", "mw": 305.8 }, { "smiles": "C#CC1(C2=C(CCC3=CC=CC=C31)N=CC=C2)O", "cid": 35881, "name": "Compound_35881", "mw": 235.29 }, { "smiles": "C1CC2=C(C=CC=N2)C(=O)C3=C1C=CC(=C3)Cl", "cid": 35882, "name": "Compound_35882", "mw": 243.69 }, { "smiles": "CCN(CC)CCC(=NOC(=O)NC1=CC=C(C=C1)OC)C2=CC=CC=C2.Cl", "cid": 35883, "name": "Compound_35883", "mw": 405.93 }, { "smiles": "CCN(CC)CCC(=NOC(=O)NC1=CC=C(C=C1)OC)C2=CC=CC=C2", "cid": 35884, "name": "Compound_35884", "mw": 369.47 }, { "smiles": "CCCCC1(OCC(=O)[C@@]2(O1)[C@@H](C[C@@H]3C2(C[C@@H](C4C3C[C@@H](C5=CC(=O)C=CC45C)F)O)C)C)O", "cid": 35885, "name": "Compound_35885", "mw": 476.59 }, { "smiles": "C[C@H]1CC2C3C=C(C4=CC5=C(CC4(C3C(CC2([C@]1(C(=O)CO)O)C)O)C)C=NN5C6=CC=C(C=C6)F)C", "cid": 35886, "name": "Compound_35886", "mw": 506.62 }, { "smiles": "CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCNC)C3=CC=CC=C3", "cid": 35887, "name": "Compound_35887", "mw": 357.5 }, { "smiles": "C[Si]1(O[Si](O[Si](O1)(C)C2=CC=CC=C2)(C)C3=CC=CC=C3)C", "cid": 35888, "name": "Compound_35888", "mw": 346.61 }, { "smiles": "CN(C)CCOC1=CC2=CC=CC=C2SC3=CC=CC=C31", "cid": 35890, "name": "Compound_35890", "mw": 297.42 }, { "smiles": "CCCCC[C@@H](C=C[C@H]1[C@@H](CC(=O)[C@@H]1CC=CCCCC(=O)OC)O)O", "cid": 35891, "name": "Compound_35891", "mw": 366.5 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCN(C2)C(C)(C)C", "cid": 35892, "name": "Compound_35892", "mw": 310.83 }, { "smiles": "CCN1CCC(C1)OC(=O)NC2=C(C=CC=C2C)C", "cid": 35893, "name": "Compound_35893", "mw": 262.35 }, { "smiles": "CCCN1CCC(C1)OC(=O)NC2=C(C=CC=C2C)C", "cid": 35894, "name": "Compound_35894", "mw": 276.38 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCN(C2)C(C)C", "cid": 35895, "name": "Compound_35895", "mw": 276.38 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCCN(C2)C", "cid": 35896, "name": "Compound_35896", "mw": 262.35 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCCN(C2)C", "cid": 35897, "name": "Compound_35897", "mw": 282.77 }, { "smiles": "CCN1CCCC(C1)OC(=O)NC2=C(C=CC=C2C)C", "cid": 35898, "name": "Compound_35898", "mw": 276.38 }, { "smiles": "CCN1CCCC(C1)OC(=O)NC2=C(C=CC=C2Cl)C", "cid": 35899, "name": "Compound_35899", "mw": 296.8 }, { "smiles": "CCCN1CCCC(C1)OC(=O)NC2=C(C=CC=C2C)C", "cid": 35900, "name": "Compound_35900", "mw": 290.41 }, { "smiles": "CCCN1CCCC(C1)OC(=O)NC2=C(C=CC=C2Cl)C", "cid": 35901, "name": "Compound_35901", "mw": 310.82 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCC[NH+](C2)C(C)C.[Cl-]", "cid": 35902, "name": "Compound_35902", "mw": 326.87 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCCN(C2)C(C)C", "cid": 35903, "name": "Compound_35903", "mw": 290.41 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCC[NH+](C2)C(C)C.[Cl-]", "cid": 35904, "name": "Compound_35904", "mw": 347.29 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCCN(C2)C(C)C", "cid": 35905, "name": "Compound_35905", "mw": 310.83 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCCN(C2)C(C)(C)C", "cid": 35906, "name": "Compound_35906", "mw": 304.43 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCC[NH+](C2)C(C)(C)C.[Cl-]", "cid": 35907, "name": "Compound_35907", "mw": 361.31 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCCN(C2)C(C)(C)C", "cid": 35908, "name": "Compound_35908", "mw": 324.85 }, { "smiles": "CCCCN1CCCC(C1)OC(=O)NC2=C(C=CC=C2Cl)C", "cid": 35909, "name": "Compound_35909", "mw": 324.85 }, { "smiles": "CCCC[NH+]1CCCC(C1)OC(=O)NC2=C(C=CC=C2C)C.[Cl-]", "cid": 35910, "name": "Compound_35910", "mw": 340.9 }, { "smiles": "CCCCN1CCCC(C1)OC(=O)NC2=C(C=CC=C2C)C", "cid": 35911, "name": "Compound_35911", "mw": 304.43 }, { "smiles": "CC1=CC=CC=C1NC(=O)OC2CCCN(C2)C", "cid": 35912, "name": "Compound_35912", "mw": 248.33 }, { "smiles": "COC1=C(C=C2C[NH+](CCC2=C1)CC3=CC=CC=C3)OC.[Br-]", "cid": 35913, "name": "Compound_35913", "mw": 364.28 }, { "smiles": "COC1=C(C=C2CN(CCC2=C1)CC3=CC=CC=C3)OC", "cid": 35914, "name": "Compound_35914", "mw": 283.37 }, { "smiles": "COC1=C(C=C2C[NH+](CCC2=C1)CC3=CC=C(C=C3)Cl)OC.[Br-]", "cid": 35915, "name": "Compound_35915", "mw": 398.73 }, { "smiles": "COC1=C(C=C2CN(CCC2=C1)CC3=CC=C(C=C3)Cl)OC", "cid": 35916, "name": "Compound_35916", "mw": 317.82 }, { "smiles": "COC1=C(C=C2C[NH+](CCC2=C1)CC3=CC=CC=C3F)OC.[Br-]", "cid": 35917, "name": "Compound_35917", "mw": 382.27 }, { "smiles": "COC1=C(C=C2CN(CCC2=C1)CC3=CC=CC=C3F)OC", "cid": 35918, "name": "Compound_35918", "mw": 301.36 }, { "smiles": "COC1=C(C=C2C[NH+](CCC2=C1)CC3=CC(=CC=C3)F)OC.[Br-]", "cid": 35919, "name": "Compound_35919", "mw": 382.27 }, { "smiles": "COC1=C(C=C2CN(CCC2=C1)CC3=CC(=CC=C3)F)OC", "cid": 35920, "name": "Compound_35920", "mw": 301.36 }, { "smiles": "COC1=C(C=C2C[NH+](CCC2=C1)CC3=CC=C(C=C3)F)OC.[Br-]", "cid": 35921, "name": "Compound_35921", "mw": 382.27 }, { "smiles": "COC1=C(C=C2CN(CCC2=C1)CC3=CC=C(C=C3)F)OC", "cid": 35922, "name": "Compound_35922", "mw": 301.36 }, { "smiles": "CN(C)CCC1=C(C2=CC=CC=C2SC3=CC=CC=C31)OCCN(C)C", "cid": 35924, "name": "Compound_35924", "mw": 368.55 }, { "smiles": "CN(C)CCC1C2=CC=CC=C2C(=O)C3=CC=CC=C3S1", "cid": 35926, "name": "Compound_35926", "mw": 297.42 }, { "smiles": "CN(C)CCCC1=C(C2=C(C=CC(=C2)Cl)SC3=CC=CC=C31)OCCCN(C)C", "cid": 35928, "name": "Compound_35928", "mw": 431.05 }, { "smiles": "CCCN1CCC(C1)OC(=O)NC2=C(C=CC=C2Cl)C", "cid": 35929, "name": "Compound_35929", "mw": 296.8 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCN(C2)C(C)C", "cid": 35930, "name": "Compound_35930", "mw": 296.8 }, { "smiles": "CC1=NC1C(=O)O", "cid": 35931, "name": "Compound_35931", "mw": 99.09 }, { "smiles": "COC1=C(C=C2C[NH+](CCC2=C1)CC3=CC=CC=C3Cl)OC.[Br-]", "cid": 35932, "name": "Compound_35932", "mw": 398.73 }, { "smiles": "COC1=C(C=C2CN(CCC2=C1)CC3=CC=CC=C3Cl)OC", "cid": 35933, "name": "Compound_35933", "mw": 317.82 }, { "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C6=CC=CC=C6)C(=O)CO)C)O)F", "cid": 35934, "name": "Compound_35934", "mw": 498.59 }, { "smiles": "CC(C1=CC(=C(C=C1)N2CC=CC2)Cl)C(=O)O", "cid": 35935, "name": "Compound_35935", "mw": 251.71 }, { "smiles": "C1CN(CCN1C2C3=CC=CC=C3CC4=CC=CC=C4C2=O)C5=CC=CC=C5", "cid": 35936, "name": "Compound_35936", "mw": 368.48 }, { "smiles": "C1CC[NH+](CC1)CC(=O)C2=CC=CC=C2.[Br-]", "cid": 35938, "name": "Compound_35938", "mw": 284.2 }, { "smiles": "C1CCN(CC1)CC(=O)C2=CC=CC=C2", "cid": 35939, "name": "Compound_35939", "mw": 203.29 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)OC", "cid": 35940, "name": "Compound_35940", "mw": 396.56 }, { "smiles": "C[NH+]1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)N.[Cl-]", "cid": 35941, "name": "Compound_35941", "mw": 374.87 }, { "smiles": "CN1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)N", "cid": 35942, "name": "Compound_35942", "mw": 338.41 }, { "smiles": "CN(CC1=CC=CC=C1)CC(C2=CC(=CC=C2)C(F)(F)F)OC", "cid": 35943, "name": "Compound_35943", "mw": 323.36 }, { "smiles": "C1=CC(=CC(=C1)N)C2=CC(=CC=C2)[N+](=O)[O-]", "cid": 35944, "name": "Compound_35944", "mw": 214.22 }, { "smiles": "CCC=CBr", "cid": 35945, "name": "Compound_35945", "mw": 135.0 }, { "smiles": "C#CCN1C(=O)C2=CC=CC=C2CS1(=O)=O", "cid": 35946, "name": "Compound_35946", "mw": 235.26 }, { "smiles": "COC1=CC(=CC(=C1OCC[NH+]2CCOCC2)OC)C(=O)C3=CC=CC=C3.[Cl-]", "cid": 35947, "name": "Compound_35947", "mw": 407.89 }, { "smiles": "COC1=CC(=CC(=C1OCCN2CCOCC2)OC)C(=O)C3=CC=CC=C3", "cid": 35948, "name": "Compound_35948", "mw": 371.43 }, { "smiles": "COC1=CC(=CC(=C1OCCN2CCOCC2)OC)C(=O)C3=CC=C(C=C3)Cl", "cid": 35949, "name": "Compound_35949", "mw": 405.88 }, { "smiles": "COC1=CC(=CC(=C1OCC[NH+]2CCOCC2)OC)C(=O)C3=CC=C(C=C3)Cl.[Cl-]", "cid": 35950, "name": "Compound_35950", "mw": 442.34 }, { "smiles": "COC1=CC(=CC(=C1OCCOCC[NH+]2CCOCC2)OC)C(=O)C3=CC=CC=C3.[Cl-]", "cid": 35951, "name": "Compound_35951", "mw": 451.95 }, { "smiles": "COC1=CC(=CC(=C1OCCOCCN2CCOCC2)OC)C(=O)C3=CC=CC=C3", "cid": 35952, "name": "Compound_35952", "mw": 415.49 }, { "smiles": "CN(C)C(=S)SCN1CCOCC1", "cid": 35953, "name": "Compound_35953", "mw": 220.36 }, { "smiles": "CCCN1C(=O)CC2=CC=CC=C2S1(=O)=O", "cid": 35954, "name": "Compound_35954", "mw": 239.3 }, { "smiles": "C#CCN1C(=O)CC2=CC=CC=C2S1(=O)=O", "cid": 35955, "name": "Compound_35955", "mw": 235.26 }, { "smiles": "CCC1=NC(=NC(=N1)C(C)Cl)CC", "cid": 35956, "name": "Compound_35956", "mw": 199.68 }, { "smiles": "CCNC1=NC(=NC(=N1)OCCOC)NCC", "cid": 35957, "name": "Compound_35957", "mw": 241.29 }, { "smiles": "COC1=CC(=CC(=C1OCCOCCN2CCOCC2)OC)C(=O)C3=CC=C(C=C3)Cl", "cid": 35958, "name": "Compound_35958", "mw": 449.93 }, { "smiles": "CC(C)(C)C1CCC(CC1)NC(=O)C2=CC=CC=C2", "cid": 35959, "name": "Compound_35959", "mw": 259.39 }, { "smiles": "COC1=CC(=CC(=C1O)OC)C=C", "cid": 35960, "name": "Compound_35960", "mw": 180.2 }, { "smiles": "C1=COC(=C1)C2=CSC(=N2)NNC=O", "cid": 35961, "name": "Compound_35961", "mw": 209.23 }, { "smiles": "CC(CCN(CCCl)C1=CC=C(C=C1)N)C2=CC=C(C=C2)N", "cid": 35962, "name": "Compound_35962", "mw": 317.86 }, { "smiles": "CN(C)CCC(C12CC3CC(C1)CC(C3)C2)O.Cl", "cid": 35963, "name": "Compound_35963", "mw": 273.85 }, { "smiles": "CN(C)CCC(C12CC3CC(C1)CC(C3)C2)O", "cid": 35964, "name": "Compound_35964", "mw": 237.39 }, { "smiles": "CC(C)NC(C)CC12CC3CC(C1)CC(C3)C2Cl.Cl", "cid": 35965, "name": "Compound_35965", "mw": 306.32 }, { "smiles": "CC(C)NC(C)CC12CC3CC(C1)CC(C3)C2Cl", "cid": 35966, "name": "Compound_35966", "mw": 269.86 }, { "smiles": "C1=CC(=CC=C1N)S(=O)(=O)O.C1=CC(=CC=C1N)S(=O)(=O)O.[Zn]", "cid": 35967, "name": "Compound_35967", "mw": 411.78 }, { "smiles": "CCC1(C(C(C(O1)C)O)O)CC", "cid": 35968, "name": "Compound_35968", "mw": 174.24 }, { "smiles": "CN(C)C1CSSSC1.C(=O)(C(=O)O)O", "cid": 35969, "name": "Compound_35969", "mw": 271.38 }, { "smiles": "CN(C)C1CSSSC1", "cid": 35970, "name": "Compound_35970", "mw": 181.35 }, { "smiles": "CC(CC12CC3(CC(C1)(CC(C3)(C2)C)C)C)NC.Cl", "cid": 35971, "name": "Compound_35971", "mw": 285.9 }, { "smiles": "CC(CC12CC3(CC(C1)(CC(C3)(C2)C)C)C)NC", "cid": 35972, "name": "Compound_35972", "mw": 249.44 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4)NC.Cl", "cid": 35973, "name": "Compound_35973", "mw": 319.92 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4)NC", "cid": 35974, "name": "Compound_35974", "mw": 283.46 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2Cl)N(C)C.Cl", "cid": 35975, "name": "Compound_35975", "mw": 292.29 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2Cl)N(C)C", "cid": 35976, "name": "Compound_35976", "mw": 255.83 }, { "smiles": "CC(CC12CC3(CC(C1)(CC(C3)(C2)C)C)C)N(C)C.Cl", "cid": 35977, "name": "Compound_35977", "mw": 299.93 }, { "smiles": "CC(CC12CC3(CC(C1)(CC(C3)(C2)C)C)C)N(C)C", "cid": 35978, "name": "Compound_35978", "mw": 263.47 }, { "smiles": "CC(CC12CC3(CC(C1)(CC(C3)(C2Cl)C)C)C)N(C)C.Cl", "cid": 35979, "name": "Compound_35979", "mw": 334.37 }, { "smiles": "CC(CC12CC3(CC(C1)(CC(C3)(C2Cl)C)C)C)N(C)C", "cid": 35980, "name": "Compound_35980", "mw": 297.91 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N(C)C.Cl", "cid": 35981, "name": "Compound_35981", "mw": 257.85 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N(C)C", "cid": 35982, "name": "Compound_35982", "mw": 221.39 }, { "smiles": "CC(C)N(C)C(C)CC12CC3CC(C1)CC(C3)C2.Cl", "cid": 35983, "name": "Compound_35983", "mw": 285.9 }, { "smiles": "CC(C)N(C)C(C)CC12CC3CC(C1)CC(C3)C2", "cid": 35984, "name": "Compound_35984", "mw": 249.44 }, { "smiles": "CC(C)NC(C)CC12CC3CC(C1)CC(C3)C2.Cl", "cid": 35985, "name": "Compound_35985", "mw": 271.88 }, { "smiles": "CC(C)NC(C)CC12CC3CC(C1)CC(C3)C2", "cid": 35986, "name": "Compound_35986", "mw": 235.41 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)CCCNCC4=CC=CC=C4.Cl", "cid": 35987, "name": "Compound_35987", "mw": 319.92 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)CCCNCC4=CC=CC=C4", "cid": 35988, "name": "Compound_35988", "mw": 283.46 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N(C)CC4=CC=CC=C4.Cl", "cid": 35989, "name": "Compound_35989", "mw": 333.95 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N(C)CC4=CC=CC=C4", "cid": 35990, "name": "Compound_35990", "mw": 297.49 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2Br)NC.Cl", "cid": 35991, "name": "Compound_35991", "mw": 322.72 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2Br)NC", "cid": 35992, "name": "Compound_35992", "mw": 286.26 }, { "smiles": "CN(C)CCC12CC3CC(C1)CC(C3)C2.Cl", "cid": 35993, "name": "Compound_35993", "mw": 243.82 }, { "smiles": "CN(C)CCC12CC3CC(C1)CC(C3)C2", "cid": 35994, "name": "Compound_35994", "mw": 207.36 }, { "smiles": "CNCCC12CC3CC(C1)CC(C3)C2.Cl", "cid": 35995, "name": "Compound_35995", "mw": 229.79 }, { "smiles": "CNCCC12CC3CC(C1)CC(C3)C2", "cid": 35996, "name": "Compound_35996", "mw": 193.33 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)CCCN.Cl", "cid": 35997, "name": "Compound_35997", "mw": 229.79 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)CCCN", "cid": 35998, "name": "Compound_35998", "mw": 193.33 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2C4CCCCC4)NC.Cl", "cid": 35999, "name": "Compound_35999", "mw": 325.97 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2C4CCCCC4)NC", "cid": 36000, "name": "Compound_36000", "mw": 289.51 }, { "smiles": "CC(CC12CC3CC(C1Cl)CC(C3)C2Cl)NC.Cl", "cid": 36001, "name": "Compound_36001", "mw": 312.71 }, { "smiles": "CC(CC12CC3CC(C1Cl)CC(C3)C2Cl)NC", "cid": 36002, "name": "Compound_36002", "mw": 276.25 }, { "smiles": "CNCCCC12CC3CC(C1)CC(C3)C2.Cl", "cid": 36003, "name": "Compound_36003", "mw": 243.82 }, { "smiles": "CNCCCC12CC3CC(C1)CC(C3)C2", "cid": 36004, "name": "Compound_36004", "mw": 207.36 }, { "smiles": "CN(C)CCCC12CC3CC(C1)CC(C3)C2.Cl", "cid": 36005, "name": "Compound_36005", "mw": 257.85 }, { "smiles": "CN(C)CCCC12CC3CC(C1)CC(C3)C2", "cid": 36006, "name": "Compound_36006", "mw": 221.39 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N4CCCC4.Cl", "cid": 36007, "name": "Compound_36007", "mw": 283.89 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N4CCCC4", "cid": 36008, "name": "Compound_36008", "mw": 247.43 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N(C)CCO.Cl", "cid": 36009, "name": "Compound_36009", "mw": 287.87 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N(C)CCO", "cid": 36010, "name": "Compound_36010", "mw": 251.41 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)NCCO.Cl", "cid": 36011, "name": "Compound_36011", "mw": 273.85 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)NCCO", "cid": 36012, "name": "Compound_36012", "mw": 237.39 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)(C2)Br)NC.Cl", "cid": 36013, "name": "Compound_36013", "mw": 322.72 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)(C2)Br)NC", "cid": 36014, "name": "Compound_36014", "mw": 286.26 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)(C2)O)NC.Cl", "cid": 36015, "name": "Compound_36015", "mw": 259.82 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)(C2)O)NC", "cid": 36016, "name": "Compound_36016", "mw": 223.36 }, { "smiles": "C1=NC2=C(N1)C(=NC=N2)NCCCCCC(=O)O", "cid": 36017, "name": "Compound_36017", "mw": 249.27 }, { "smiles": "CN1CCN(CC1)[C@@H]2[C@@H](C3=CC=CC=C3CC4=CC=CC=C24)O", "cid": 36018, "name": "Compound_36018", "mw": 308.43 }, { "smiles": "C1C2=CC=CC=C2[C@@H]([C@@H](C3=CC=CC=C31)O)CC[NH3+].[Cl-]", "cid": 36019, "name": "Compound_36019", "mw": 289.81 }, { "smiles": "C1C2=CC=CC=C2[C@@H]([C@@H](C3=CC=CC=C31)O)CCN", "cid": 36020, "name": "Compound_36020", "mw": 253.34 }, { "smiles": "CC1CC(C(=O)O1)(CC=C)C2=NC3=CC=CC=C3N2", "cid": 36021, "name": "Compound_36021", "mw": 256.31 }, { "smiles": "CC1=CC(=CC(=C1O)O)Cl", "cid": 36022, "name": "Compound_36022", "mw": 158.58 }, { "smiles": "C1=CC(=CC(=C1)Br)CC#N", "cid": 36023, "name": "Compound_36023", "mw": 196.05 }, { "smiles": "CC(CCC12CC3CC(C1)CC(C3)C2)NC.Cl", "cid": 36025, "name": "Compound_36025", "mw": 257.85 }, { "smiles": "CC(CCC12CC3CC(C1)CC(C3)C2)NC", "cid": 36026, "name": "Compound_36026", "mw": 221.39 }, { "smiles": "CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=O)C)C", "cid": 36027, "name": "Compound_36027", "mw": 319.36 }, { "smiles": "CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=O)(=O)C)C", "cid": 36028, "name": "Compound_36028", "mw": 335.36 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CC[NH+](C2)C(C)(C)C.[Cl-]", "cid": 36029, "name": "Compound_36029", "mw": 326.87 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCN(C2)C(C)(C)C", "cid": 36030, "name": "Compound_36030", "mw": 290.41 }, { "smiles": "C1CC2C3C(C4CCCC4=C2C1)C(=O)CCC3=O", "cid": 36031, "name": "Compound_36031", "mw": 244.33 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 36032, "name": "Compound_36032", "mw": 257.25 }, { "smiles": "C[NH+](C)CCCN1C2=CC=CC=C2NC(=O)C3=C1C=C(C=C3)Cl.[Cl-]", "cid": 36033, "name": "Compound_36033", "mw": 366.29 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2NC(=O)C3=C1C=C(C=C3)Cl", "cid": 36034, "name": "Compound_36034", "mw": 329.83 }, { "smiles": "CCN(CC)CCCN1C2=CC=CC=C2CNC3=CC=CC=C31", "cid": 36035, "name": "Compound_36035", "mw": 309.46 }, { "smiles": "C[NH2+]CCCN1C2=CC=CC=C2C[NH2+]C3=CC=CC=C31.[Cl-].[Cl-]", "cid": 36036, "name": "Compound_36036", "mw": 340.3 }, { "smiles": "CNCCCN1C2=CC=CC=C2CNC3=CC=CC=C31", "cid": 36037, "name": "Compound_36037", "mw": 267.38 }, { "smiles": "C[NH2+]CCC[NH+]1CC2=CC=CC=C2NC3=CC=CC=C31.[Cl-].[Cl-]", "cid": 36038, "name": "Compound_36038", "mw": 340.3 }, { "smiles": "CNCCCN1CC2=CC=CC=C2NC3=CC=CC=C31", "cid": 36039, "name": "Compound_36039", "mw": 267.38 }, { "smiles": "C[NH+](C)CCC[NH+]1CC2=C(C=C(C=C2)Cl)NC3=CC=CC=C31.[Cl-].[Cl-]", "cid": 36040, "name": "Compound_36040", "mw": 388.77 }, { "smiles": "CN(C)CCCN1CC2=C(C=C(C=C2)Cl)NC3=CC=CC=C31", "cid": 36041, "name": "Compound_36041", "mw": 315.85 }, { "smiles": "CN1C2=CC=CC=C2NC3=CC=CC=C3C1=O", "cid": 36042, "name": "Compound_36042", "mw": 224.26 }, { "smiles": "CC[NH+](CC)CCN1CC2=CC=CC=C2NC3=CC=CC=C31.[Cl-]", "cid": 36043, "name": "Compound_36043", "mw": 331.89 }, { "smiles": "CCN(CC)CCN1CC2=CC=CC=C2NC3=CC=CC=C31", "cid": 36044, "name": "Compound_36044", "mw": 295.43 }, { "smiles": "C1C2=CC=CC=C2NC3=CC=CC=C3[NH2+]1.[Cl-]", "cid": 36045, "name": "Compound_36045", "mw": 232.71 }, { "smiles": "C1C2=CC=CC=C2NC3=CC=CC=C3N1", "cid": 36046, "name": "Compound_36046", "mw": 196.25 }, { "smiles": "CN1CC2=CC=CC=C2N(C3=CC=CC=C31)C", "cid": 36047, "name": "Compound_36047", "mw": 224.31 }, { "smiles": "CC(=O)N(C1=CC=CC=C1)C2=CC=C(C=C2)OC", "cid": 36049, "name": "Compound_36049", "mw": 241.29 }, { "smiles": "CCCCC(C)(CC)C(=O)OCCCN(CC)CC", "cid": 36050, "name": "Compound_36050", "mw": 271.44 }, { "smiles": "CCCCC(C)(CC)C(=O)OCCCN1CCCCC1", "cid": 36051, "name": "Compound_36051", "mw": 283.46 }, { "smiles": "CC(=O)OCC(COC(=O)O)O", "cid": 36052, "name": "Compound_36052", "mw": 178.14 }, { "smiles": "CCOC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C", "cid": 36053, "name": "Compound_36053", "mw": 394.43 }, { "smiles": "C1CCCNC(CC1)CN=C(N)N", "cid": 36054, "name": "Compound_36054", "mw": 184.29 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=CC=C(C=C3)OC", "cid": 36055, "name": "Compound_36055", "mw": 321.38 }, { "smiles": "CCCCC(=CCC)C(=O)C", "cid": 36056, "name": "Compound_36056", "mw": 154.25 }, { "smiles": "CCN(CC)CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 36057, "name": "Compound_36057", "mw": 339.43 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)OCC[NH3+].[Cl-]", "cid": 36059, "name": "Compound_36059", "mw": 263.77 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN", "cid": 36060, "name": "Compound_36060", "mw": 227.31 }, { "smiles": "CC1=CC=CC=C1C(C)(C2=CC=CC=C2)OCC[NH+](C)C.[Cl-]", "cid": 36061, "name": "Compound_36061", "mw": 319.88 }, { "smiles": "CC1=CC=CC=C1C(C)(C2=CC=CC=C2)OCCN(C)C", "cid": 36062, "name": "Compound_36062", "mw": 283.42 }, { "smiles": "CC(C1=CC=CC=C1)(C2=CC=CC=C2SC)OCC[NH+](C)C.[Cl-]", "cid": 36063, "name": "Compound_36063", "mw": 351.94 }, { "smiles": "CC(C1=CC=CC=C1)(C2=CC=CC=C2SC)OCCN(C)C", "cid": 36064, "name": "Compound_36064", "mw": 315.48 }, { "smiles": "CC(=O)C1=CC(=CN1)[N+](=O)[O-]", "cid": 36065, "name": "Compound_36065", "mw": 154.12 }, { "smiles": "CC(=O)C1=CC=C(N1)[N+](=O)[O-]", "cid": 36066, "name": "Compound_36066", "mw": 154.12 }, { "smiles": "C1=CC(=C(C=C1N=C=S)Cl)Br", "cid": 36067, "name": "Compound_36067", "mw": 248.53 }, { "smiles": "[CH]CCCCCNC(=O)CCCCC(=O)[N]", "cid": 36070, "name": "Compound_36070", "mw": 224.3 }, { "smiles": "CCCCC(C(=O)N1C2=CC=CC=C2C(=O)NC3=CC=CC=C31)C(=O)O", "cid": 36072, "name": "Compound_36072", "mw": 352.39 }, { "smiles": "CCCCN1CCC[C@@H](C1)OC(=O)NC2=C(C=CC=C2Cl)C", "cid": 36073, "name": "Compound_36073", "mw": 324.85 }, { "smiles": "CC1=CC=CC=C1SCC(=O)N", "cid": 36074, "name": "Compound_36074", "mw": 181.26 }, { "smiles": "C1=CC=C2C(=C1)C(C(=O)N2CC3=CC=C(C=C3)Cl)(C[NH3+])O.[Cl-]", "cid": 36075, "name": "Compound_36075", "mw": 339.22 }, { "smiles": "C1=CC=C2C(=C1)C(C(=O)N2CC3=CC=C(C=C3)Cl)(CN)O", "cid": 36076, "name": "Compound_36076", "mw": 302.76 }, { "smiles": "C[N+]1(CCC2=C1C=CC(=C2)Cl)C.[Br-]", "cid": 36077, "name": "Compound_36077", "mw": 262.58 }, { "smiles": "CC(=O)OCC[N+](C)(C)CC1=CC=CC=C1.[Br-]", "cid": 36079, "name": "Compound_36079", "mw": 302.21 }, { "smiles": "CC(=O)OC1CCC(CC1)C(C)(C)C", "cid": 36081, "name": "Compound_36081", "mw": 198.31 }, { "smiles": "CN(C)C1CCC2=C(C1)C3=CC=CC=C3N2", "cid": 36082, "name": "Compound_36082", "mw": 214.31 }, { "smiles": "CC(CCCC(C)(C)O)[C@H]1CCC2[C@@]1(CCCC2=CC=C3C[C@H](CC(C3=C)O)O)C", "cid": 36083, "name": "Compound_36083", "mw": 416.65 }, { "smiles": "CCCCOC1=CC=CC=C1NC(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 36084, "name": "Compound_36084", "mw": 344.88 }, { "smiles": "CCCCOC1=CC=CC=C1NC(=O)OCCN(CC)CC", "cid": 36085, "name": "Compound_36085", "mw": 308.42 }, { "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 36086, "name": "Compound_36086", "mw": 344.88 }, { "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OCCN(CC)CC", "cid": 36087, "name": "Compound_36087", "mw": 308.42 }, { "smiles": "CC1=CCC(C[C@@H]1O)C(C)(C)O", "cid": 36089, "name": "Compound_36089", "mw": 170.25 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4=CSC5=C(C4=N3)C=C(C=C5)Cl", "cid": 36090, "name": "Compound_36090", "mw": 319.82 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)NC4=CC=CC=C4", "cid": 36091, "name": "Compound_36091", "mw": 257.34 }, { "smiles": "CCCCN1CCC[C@H](C1)OC(=O)NC2=C(C=CC=C2Cl)C", "cid": 36092, "name": "Compound_36092", "mw": 324.85 }, { "smiles": "C1=C(C2=C(C(=C1Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "cid": 36093, "name": "Compound_36093", "mw": 369.29 }, { "smiles": "C1=CC(=C(C=C1C(C[NH2+]CCCCCC[NH2+]CC(C2=CC(=C(C=C2)O)O)O)O)O)O.[O-]S(=O)(=O)[O-]", "cid": 36094, "name": "Compound_36094", "mw": 518.59 }, { "smiles": "CCCC(C(CC)CNC(=O)CCC)OC(=O)CCC(=O)[O-].CCCC(C(CC)CNC(=O)CCC)OC(=O)CCC(=O)[O-].[Ca+2]", "cid": 36096, "name": "Compound_36096", "mw": 668.88 }, { "smiles": "CCCC(C(CC)CNC(=O)CCC)OC(=O)CCC(=O)O", "cid": 36097, "name": "Compound_36097", "mw": 315.41 }, { "smiles": "CCC1=C(SC(=N1)C)C", "cid": 36098, "name": "Compound_36098", "mw": 141.24 }, { "smiles": "CC1CCC2C1CCC2", "cid": 36099, "name": "Compound_36099", "mw": 124.23 }, { "smiles": "CC1CCC(C2=CC(=CC(=C12)C)C)O", "cid": 36100, "name": "Compound_36100", "mw": 190.29 }, { "smiles": "CCOP(=O)(C)OP(=O)(C)OCC", "cid": 36101, "name": "Compound_36101", "mw": 230.14 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N[C@@H](C)CC2=CC=CC=C2", "cid": 36102, "name": "Compound_36102", "mw": 332.43 }, { "smiles": "C1=CC(=CC(=C1)N)C2=CC=C(C=C2)N", "cid": 36104, "name": "Compound_36104", "mw": 184.24 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N=CC2=CC=C(C=C2)O", "cid": 36105, "name": "Compound_36105", "mw": 269.3 }, { "smiles": "CCOP(=S)(OCC)OC1=CC=CC=C1", "cid": 36106, "name": "Compound_36106", "mw": 246.27 }, { "smiles": "CCCCOCCOC(=O)CCCOC1=C(C=C(C=C1)Cl)Cl", "cid": 36107, "name": "Compound_36107", "mw": 349.25 }, { "smiles": "CCCCCCOCCCCC", "cid": 36108, "name": "Compound_36108", "mw": 172.31 }, { "smiles": "CN(C)CC(OC1=CC=CC=C1)OC2=CC=CC=C2", "cid": 36109, "name": "Compound_36109", "mw": 257.33 }, { "smiles": "CC1=C2C3=CC=CC=C3SC2=C(C4=CC=CC=C14)C", "cid": 36110, "name": "Compound_36110", "mw": 262.38 }, { "smiles": "CCC1CCC2=CC=CC=C2C1", "cid": 36111, "name": "Compound_36111", "mw": 160.26 }, { "smiles": "C1=CC=C(C=C1)C(=O)OO[N+](=O)[O-]", "cid": 36112, "name": "Compound_36112", "mw": 183.12 }, { "smiles": "C1=CC=C(C=C1)C2C3=CC=CC=C3C4=C(C=CC=C24)C#N", "cid": 36113, "name": "Compound_36113", "mw": 267.33 }, { "smiles": "C1=CC=C(C=C1)C2C3=C(C4=CC=CC=C4C=C3)C5=CC=CC=C25", "cid": 36114, "name": "Compound_36114", "mw": 292.38 }, { "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)C4=CC(=CC=C4)Cl", "cid": 36115, "name": "Compound_36115", "mw": 276.77 }, { "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)C4=CC(=CC=C4)C(F)(F)F", "cid": 36116, "name": "Compound_36116", "mw": 310.32 }, { "smiles": "COC1=CC=CC(=C1)C2C3=CC=CC=C3C4=CC=CC=C24", "cid": 36117, "name": "Compound_36117", "mw": 272.35 }, { "smiles": "CN(C)C1=CC=C(C=C1)C2C3=CC=CC=C3C4=CC=CC=C24", "cid": 36118, "name": "Compound_36118", "mw": 285.39 }, { "smiles": "C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N)N)O", "cid": 36119, "name": "Compound_36119", "mw": 447.53 }, { "smiles": "C1CC(CCC1O)Br", "cid": 36120, "name": "Compound_36120", "mw": 179.06 }, { "smiles": "C1CCCCCC(CCCCC1)OCCO", "cid": 36121, "name": "Compound_36121", "mw": 228.38 }, { "smiles": "C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)O)OC)O.[Cl-]", "cid": 36122, "name": "Compound_36122", "mw": 377.87 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CCOC2=CC=CC=C2)CCCl.[Cl-]", "cid": 36124, "name": "Compound_36124", "mw": 326.27 }, { "smiles": "C1=CC=C(C=C1)CN(CCOC2=CC=CC=C2)CCCl", "cid": 36125, "name": "Compound_36125", "mw": 289.81 }, { "smiles": "CC(C)N(C(C)C)C(C)C1=NN=CO1", "cid": 36127, "name": "Compound_36127", "mw": 197.28 }, { "smiles": "CC(CC1=NN=CO1)N2CCCCC2", "cid": 36128, "name": "Compound_36128", "mw": 195.27 }, { "smiles": "CCC(C1=NN=CO1)N2CCCCC2", "cid": 36129, "name": "Compound_36129", "mw": 195.27 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC=CC2=CC=CC=C21", "cid": 36130, "name": "Compound_36130", "mw": 270.38 }, { "smiles": "CCCCN(CCN(CC)CC)C(=O)C1=CC=CC2=CC=CC=C21", "cid": 36131, "name": "Compound_36131", "mw": 326.48 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC=CC2=C1C=CC(=C2)Cl", "cid": 36132, "name": "Compound_36132", "mw": 304.82 }, { "smiles": "CCN(CC)CCNC(=O)C1CCCC2=CC=CC=C12", "cid": 36133, "name": "Compound_36133", "mw": 274.41 }, { "smiles": "CCN(CC)CCNC(=O)C1CC2=CC=CC=C2CN1", "cid": 36134, "name": "Compound_36134", "mw": 275.4 }, { "smiles": "CC(C)NCCNC(=O)C1CC2=CC=CC=C2CN1", "cid": 36135, "name": "Compound_36135", "mw": 261.37 }, { "smiles": "C1CN=C(N1)CN(C2=CC=CC=C2)C(=O)C3=CC=CC4=CC=CC=C43", "cid": 36136, "name": "Compound_36136", "mw": 329.4 }, { "smiles": "CC(=CC(=O)OCC1=C(C=C(C=C1)Cl)Cl)OP(=O)(OC)OC", "cid": 36137, "name": "Compound_36137", "mw": 369.14 }, { "smiles": "C[N+]1(CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C7C(CC8=CC(=C(O4)C=C8)CO3)[N+](CCC7=CC(=C6OC)OC)(C)C)OC)C.[I-].[I-]", "cid": 36138, "name": "Compound_36138", "mw": 904.62 }, { "smiles": "C1=CC(=CC=C1[C@@H](C(=O)O)N)O", "cid": 36143, "name": "Compound_36143", "mw": 167.16 }, { "smiles": "CC1=C(NC=C1C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C", "cid": 36144, "name": "Compound_36144", "mw": 538.69 }, { "smiles": "CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O", "cid": 36145, "name": "Compound_36145", "mw": 534.69 }, { "smiles": "CC1=CC(=NC(=N1)N=C(N)N)N=C(N)N", "cid": 36147, "name": "Compound_36147", "mw": 208.23 }, { "smiles": "C1=CC=C2C(=C1)NC(=N2)N=C(N)N", "cid": 36149, "name": "Compound_36149", "mw": 175.19 }, { "smiles": "CC1=C(C=C(C=C1)Cl)NC(=O)OCC#C", "cid": 36150, "name": "Compound_36150", "mw": 223.66 }, { "smiles": "CCC(C)(C#C)OC(=O)NC1=CC=CC=C1", "cid": 36151, "name": "Compound_36151", "mw": 217.27 }, { "smiles": "CC1=CC(=CC=C1)CCNN", "cid": 36152, "name": "Compound_36152", "mw": 150.22 }, { "smiles": "CC(=CC1C(C1(C)C)[14C](=O)O)C", "cid": 36153, "name": "Compound_36153", "mw": 170.23 }, { "smiles": "CC(CC1=NN=CO1)C2CCCN2", "cid": 36154, "name": "Compound_36154", "mw": 181.24 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OCC#CC#CCOS(=O)(=O)C2=CC=C(C=C2)C", "cid": 36155, "name": "Compound_36155", "mw": 418.49 }, { "smiles": "CC(C[NH+]1CCN(CC1)C(=O)CN2C3=C(C=CC(=C3)Cl)SC2=O)O.[Cl-]", "cid": 36156, "name": "Compound_36156", "mw": 406.34 }, { "smiles": "CC(CN1CCN(CC1)C(=O)CN2C3=C(C=CC(=C3)Cl)SC2=O)O", "cid": 36157, "name": "Compound_36157", "mw": 369.87 }, { "smiles": "CSP(=O)(O)SC", "cid": 36158, "name": "Compound_36158", "mw": 158.18 }, { "smiles": "C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br", "cid": 36159, "name": "Compound_36159", "mw": 564.69 }, { "smiles": "C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br", "cid": 36160, "name": "Compound_36160", "mw": 801.38 }, { "smiles": "C1C2CC3CC1CC(C2)NC3CCN=C(N)N.Cl.Cl", "cid": 36161, "name": "Compound_36161", "mw": 309.28 }, { "smiles": "C1C2CC3CC1CC(C2)NC3CCN=C(N)N", "cid": 36162, "name": "Compound_36162", "mw": 236.36 }, { "smiles": "C1C2CC3CC1CC(C2)N=C3N.[N+](=O)(O)[O-]", "cid": 36163, "name": "Compound_36163", "mw": 227.26 }, { "smiles": "C1C2CC3CC1CC(C2)N=C3N", "cid": 36164, "name": "Compound_36164", "mw": 164.25 }, { "smiles": "C1C2CC3CC1CC(C2)N=C3NNC4=CC=CC=C4", "cid": 36166, "name": "Compound_36166", "mw": 255.37 }, { "smiles": "COC1=CC=C(C=C1)NNC2=NC3CC4CC(C3)CC2C4", "cid": 36168, "name": "Compound_36168", "mw": 285.39 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCN(C2)C", "cid": 36179, "name": "Compound_36179", "mw": 248.33 }, { "smiles": "CC1=NON=C1C(=O)N", "cid": 36180, "name": "Compound_36180", "mw": 127.1 }, { "smiles": "CC1=NON=C1C(=O)NN", "cid": 36181, "name": "Compound_36181", "mw": 142.12 }, { "smiles": "CCOC(=O)C=CC1=CC(=CC(=C1)C(C)C)C(C)C", "cid": 36182, "name": "Compound_36182", "mw": 260.38 }, { "smiles": "C(CN1C(=O)C2=C(C1=O)C(=C(C(=C2Br)Br)Br)Br)N3C(=O)C4=C(C3=O)C(=C(C(=C4Br)Br)Br)Br", "cid": 36183, "name": "Compound_36183", "mw": 951.47 }, { "smiles": "C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl", "cid": 36185, "name": "Compound_36185", "mw": 291.99 }, { "smiles": "C1=CC(=C(C=C1C2=C(C=CC(=C2)Cl)Cl)Cl)Cl", "cid": 36186, "name": "Compound_36186", "mw": 291.99 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl", "cid": 36187, "name": "Compound_36187", "mw": 291.99 }, { "smiles": "C1=CC(=C(C=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl", "cid": 36188, "name": "Compound_36188", "mw": 326.44 }, { "smiles": "CC[NH+](CC)CCOC1=CC=CC=C1OC.[Cl-]", "cid": 36189, "name": "Compound_36189", "mw": 259.78 }, { "smiles": "CCN(CC)CCOC1=CC=CC=C1OC", "cid": 36190, "name": "Compound_36190", "mw": 223.32 }, { "smiles": "CC1=C(C2=CC=CC=C2N(C1=O)C)OC", "cid": 36192, "name": "Compound_36192", "mw": 203.24 }, { "smiles": "C1=CC=C(C(=C1)CCNN)F", "cid": 36193, "name": "Compound_36193", "mw": 154.19 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)CC4=CC=C(C=C4)NC5=CC=CC=C5C(=O)O", "cid": 36194, "name": "Compound_36194", "mw": 361.49 }, { "smiles": "CC1=CN=[N+](C2=CC=CC=C12)C.[I-]", "cid": 36195, "name": "Compound_36195", "mw": 286.12 }, { "smiles": "C1=CC=C(C=C1)C(=O)NOC(=O)C2=COC=C2", "cid": 36197, "name": "Compound_36197", "mw": 231.21 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)C(=O)O)O", "cid": 36198, "name": "Compound_36198", "mw": 292.29 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=CC(=C3)C(=O)O)O", "cid": 36199, "name": "Compound_36199", "mw": 292.29 }, { "smiles": "CC(=O)NC1=CC(=CC(=C1)C(=O)O)CC(=O)NC", "cid": 36200, "name": "Compound_36200", "mw": 250.25 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)NC4=CC=CC=C4C(=O)O", "cid": 36201, "name": "Compound_36201", "mw": 271.36 }, { "smiles": "COC(=O)C(O)SCC[NH3+].[Cl-]", "cid": 36202, "name": "Compound_36202", "mw": 201.67 }, { "smiles": "COC(=O)C(O)SCCN", "cid": 36203, "name": "Compound_36203", "mw": 165.21 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=N2)NCC(=O)O", "cid": 36205, "name": "Compound_36205", "mw": 202.21 }, { "smiles": "C1=CC=C(C=C1)S(=O)C2=CC=CC=C2C(=O)O", "cid": 36206, "name": "Compound_36206", "mw": 246.29 }, { "smiles": "CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C.C1=CC=C(C=C1)S(=O)(=O)O", "cid": 36207, "name": "Compound_36207", "mw": 544.76 }, { "smiles": "CCCC[N+](C)(CCCC)CCCC.[OH-]", "cid": 36208, "name": "Compound_36208", "mw": 217.4 }, { "smiles": "C1=CC(=CC=C1C[C@@H](C(=O)O)N)O.C1=CC(=CC=C1C[C@@H](C(=O)O)N)O.[Co]", "cid": 36210, "name": "Compound_36210", "mw": 421.32 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC3=CC=C(C=C3)C(=O)O", "cid": 36211, "name": "Compound_36211", "mw": 323.35 }, { "smiles": "CC1=CC(=NC(=N1)N=C(N)NN)N=C(N)NN", "cid": 36213, "name": "Compound_36213", "mw": 238.26 }, { "smiles": "CC1=CN=C(N=C1N=C(N)NN)N=C(N)NN", "cid": 36215, "name": "Compound_36215", "mw": 238.26 }, { "smiles": "C1=CN=C(N=C1N=C(N)NN)N=C(N)NN", "cid": 36217, "name": "Compound_36217", "mw": 224.23 }, { "smiles": "C1=CC(=CC=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "cid": 36218, "name": "Compound_36218", "mw": 291.99 }, { "smiles": "C1CNC2=C1C=C(C=C2)[N+](=O)[O-]", "cid": 36219, "name": "Compound_36219", "mw": 164.16 }, { "smiles": "C(C(C(Cl)Cl)(Cl)Cl)(C(Cl)(Cl)Cl)Cl", "cid": 36220, "name": "Compound_36220", "mw": 333.68 }, { "smiles": "CCCCC[Hg].CCCCC[Hg+].[SH-]", "cid": 36221, "name": "Compound_36221", "mw": 576.54 }, { "smiles": "CCCCC[Hg]", "cid": 36223, "name": "Compound_36223", "mw": 271.73 }, { "smiles": "CCC1=CN=CC(=N1)C=C", "cid": 36224, "name": "Compound_36224", "mw": 134.18 }, { "smiles": "CCC1=CN=C(C(=N1)C)CC", "cid": 36225, "name": "Compound_36225", "mw": 150.22 }, { "smiles": "CC1=[NH+]C2=C(S1)C=CC(=C2)[NH3+].[Cl-].[Cl-]", "cid": 36228, "name": "Compound_36228", "mw": 237.16 }, { "smiles": "CC1=NC2=C(S1)C=CC(=C2)N", "cid": 36229, "name": "Compound_36229", "mw": 164.23 }, { "smiles": "CCN(CC)C(=O)C1=CC(=O)C2=CC=CC=C2O1", "cid": 36230, "name": "Compound_36230", "mw": 245.28 }, { "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl", "cid": 36231, "name": "Compound_36231", "mw": 360.88 }, { "smiles": "CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)[N+](C)(C)C.OS(=O)(=O)[O-]", "cid": 36232, "name": "Compound_36232", "mw": 396.53 }, { "smiles": "CCOC(=O)CN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 36233, "name": "Compound_36233", "mw": 311.16 }, { "smiles": "CCOC(=O)CN(CC([N+](=O)[O-])([N+](=O)[O-])Cl)[N+](=O)[O-]", "cid": 36234, "name": "Compound_36234", "mw": 300.61 }, { "smiles": "C(C(=O)O)N(CC([N+](=O)[O-])([N+](=O)[O-])Cl)[N+](=O)[O-]", "cid": 36235, "name": "Compound_36235", "mw": 272.56 }, { "smiles": "C[Hg].OP(=O)(O)O", "cid": 36236, "name": "Compound_36236", "mw": 313.62 }, { "smiles": "C1=CC(=CC=C1C(=O)OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])Cl", "cid": 36237, "name": "Compound_36237", "mw": 322.66 }, { "smiles": "CCC(C)NCC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)CNC(C)CC", "cid": 36238, "name": "Compound_36238", "mw": 474.63 }, { "smiles": "C[NH+]1CC(C2=C(C1)C(=CC=C2)N)C3=CC=CC=C3.C(=CC(=O)[O-])C(=O)O", "cid": 36239, "name": "Compound_36239", "mw": 354.41 }, { "smiles": "COC(=O)CC(=O)CCl", "cid": 36240, "name": "Compound_36240", "mw": 150.56 }, { "smiles": "C1CCC(CC1)C2=C(C=C(C=C2)CCCC(=O)O)Cl", "cid": 36241, "name": "Compound_36241", "mw": 280.79 }, { "smiles": "CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C", "cid": 36242, "name": "Compound_36242", "mw": 284.14 }, { "smiles": "CC(C(C(Cl)(Cl)Cl)O)O", "cid": 36243, "name": "Compound_36243", "mw": 193.46 }, { "smiles": "CC1=CC2=C(CC(CC2)[NH3+])C=C1OC.[Cl-]", "cid": 36244, "name": "Compound_36244", "mw": 227.73 }, { "smiles": "CC1=CC2=C(CC(CC2)N)C=C1OC", "cid": 36245, "name": "Compound_36245", "mw": 191.27 }, { "smiles": "CCOC1C=C(C(=O)O1)Cl", "cid": 36246, "name": "Compound_36246", "mw": 162.57 }, { "smiles": "CC(C)CCCCCCCCCCCCC(=O)O", "cid": 36247, "name": "Compound_36247", "mw": 256.43 }, { "smiles": "CC1=CSC(=N1)NNC=O", "cid": 36248, "name": "Compound_36248", "mw": 157.2 }, { "smiles": "CC(=O)C1=CC(=CC=C1)OC2=CC=CC=C2", "cid": 36249, "name": "Compound_36249", "mw": 212.25 }, { "smiles": "COC1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]", "cid": 36250, "name": "Compound_36250", "mw": 314.12 }, { "smiles": "C1=CC(=CC(=C1)Br)C=CC(=O)O", "cid": 36251, "name": "Compound_36251", "mw": 227.06 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C(=O)NC2=CC=C(C=C2)C(=O)OCC[NH+](CC)CC.[Cl-].[Cl-]", "cid": 36252, "name": "Compound_36252", "mw": 599.56 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC", "cid": 36253, "name": "Compound_36253", "mw": 526.63 }, { "smiles": "C1=CC(=CC=C1N(CCCl)CCCl)SC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]", "cid": 36254, "name": "Compound_36254", "mw": 459.31 }, { "smiles": "C1=CC(=CC=C1N(CCBr)CCBr)SC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]", "cid": 36255, "name": "Compound_36255", "mw": 548.21 }, { "smiles": "CCN(CC(C)Cl)C1=CC=C(C=C1)SC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]", "cid": 36256, "name": "Compound_36256", "mw": 438.89 }, { "smiles": "CCN(CCCl)C1=CC=C(C=C1)CNC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]", "cid": 36257, "name": "Compound_36257", "mw": 421.84 }, { "smiles": "CCN(CC(C)Cl)C1=CC=C(C=C1)NC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]", "cid": 36258, "name": "Compound_36258", "mw": 421.84 }, { "smiles": "C1=CC(=CC=C1N(CCI)CCI)SC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]", "cid": 36259, "name": "Compound_36259", "mw": 642.21 }, { "smiles": "COC1=C(C=C2C(=C1)C=[NH+]C=C2CC3=CC=CC=C3F)OC.[Br-]", "cid": 36260, "name": "Compound_36260", "mw": 378.24 }, { "smiles": "COC1=C(C=C2C(=C1)C=NC=C2CC3=CC=CC=C3F)OC", "cid": 36261, "name": "Compound_36261", "mw": 297.33 }, { "smiles": "COC1=C(C=C2C(=C1)C=[NH+]C=C2CC3=CC(=CC=C3)F)OC.[Br-]", "cid": 36262, "name": "Compound_36262", "mw": 378.24 }, { "smiles": "COC1=C(C=C2C(=C1)C=NC=C2CC3=CC(=CC=C3)F)OC", "cid": 36263, "name": "Compound_36263", "mw": 297.33 }, { "smiles": "COC1=C(C=C2C(=C1)C=[NH+]C=C2CC3=CC=C(C=C3)F)OC.[Br-]", "cid": 36264, "name": "Compound_36264", "mw": 378.24 }, { "smiles": "COC1=C(C=C2C(=C1)C=NC=C2CC3=CC=C(C=C3)F)OC", "cid": 36265, "name": "Compound_36265", "mw": 297.33 }, { "smiles": "COC1=C(C=C2C(=C1)C=[NH+]C=C2CC3=CC=CC=C3)OC.[Br-]", "cid": 36266, "name": "Compound_36266", "mw": 360.25 }, { "smiles": "COC1=C(C=C2C(=C1)C=NC=C2CC3=CC=CC=C3)OC", "cid": 36267, "name": "Compound_36267", "mw": 279.34 }, { "smiles": "COC1=C(C=C(C=C1)CC2=C[NH+]=CC3=CC(=C(C=C32)OC)OC)OC.[Br-]", "cid": 36268, "name": "Compound_36268", "mw": 420.3 }, { "smiles": "COC1=C(C=C(C=C1)CC2=CN=CC3=CC(=C(C=C32)OC)OC)OC", "cid": 36269, "name": "Compound_36269", "mw": 339.39 }, { "smiles": "COC1=C(C=C2C(=C1)C=[NH+]C=C2CC3=CC=C(C=C3)Cl)OC.[Br-]", "cid": 36270, "name": "Compound_36270", "mw": 394.7 }, { "smiles": "COC1=C(C=C2C(=C1)C=NC=C2CC3=CC=C(C=C3)Cl)OC", "cid": 36271, "name": "Compound_36271", "mw": 313.78 }, { "smiles": "CC1(C(N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C", "cid": 36272, "name": "Compound_36272", "mw": 439.58 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)O)C", "cid": 36273, "name": "Compound_36273", "mw": 325.43 }, { "smiles": "CC(C)(C#N)NC1=NC(=NC(=N1)NC2CC2)Cl", "cid": 36274, "name": "Compound_36274", "mw": 252.71 }, { "smiles": "CCCCCC(C)C(C)C1=CC(=C2C3=C(CCC(C3)C)C(OC2=C1)(C)C)O", "cid": 36276, "name": "Compound_36276", "mw": 370.58 }, { "smiles": "C1CCC(CC1)C(=O)C2=CC=NC=C2", "cid": 36277, "name": "Compound_36277", "mw": 189.26 }, { "smiles": "COC1=CC2=C(C=C1)N(C(=O)C2(C3=CC=CC=C3)C4=CC=CC=C4)CC(=O)O", "cid": 36278, "name": "Compound_36278", "mw": 373.41 }, { "smiles": "COC1=CC(=C(C=C1)OC)C(=O)C2=CC=CC=C2OC", "cid": 36279, "name": "Compound_36279", "mw": 272.3 }, { "smiles": "CCCC12CC[NH+](C1CC3=CC=CC=C23)C.[Cl-]", "cid": 36280, "name": "Compound_36280", "mw": 251.8 }, { "smiles": "CCCC12CCN(C1CC3=CC=CC=C23)C", "cid": 36281, "name": "Compound_36281", "mw": 215.34 }, { "smiles": "CCCCCCC(=O)C1=CC=NC=C1", "cid": 36282, "name": "Compound_36282", "mw": 191.27 }, { "smiles": "C1CCN[C@H](C1)[C@H](C2=CC(=C(C=C2)O)O)O", "cid": 36283, "name": "Compound_36283", "mw": 223.27 }, { "smiles": "CC(CCC(=O)C1=COC=C1)O", "cid": 36284, "name": "Compound_36284", "mw": 168.19 }, { "smiles": "CC[NH+](CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C(=O)NC2=CC=C(C=C2)C(=O)NCC[NH+](CC)CC.[Cl-].[Cl-]", "cid": 36285, "name": "Compound_36285", "mw": 597.59 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C(=O)NC2=CC=C(C=C2)C(=O)NCCN(CC)CC", "cid": 36286, "name": "Compound_36286", "mw": 524.67 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)CCC(=O)NC2=CC=C(C=C2)C(=O)OCC[NH+](CC)CC.[Cl-].[Cl-]", "cid": 36287, "name": "Compound_36287", "mw": 627.61 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)CCC(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC", "cid": 36288, "name": "Compound_36288", "mw": 554.69 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N(CC)CC.[Cl-]", "cid": 36289, "name": "Compound_36289", "mw": 512.07 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N(CC)CC", "cid": 36290, "name": "Compound_36290", "mw": 475.61 }, { "smiles": "CCN(CC)CCOC1=CC=CC=C1C2=NC3=CC=CC=C3O2", "cid": 36291, "name": "Compound_36291", "mw": 310.4 }, { "smiles": "CCC(C)OC(C)(C)C", "cid": 36292, "name": "Compound_36292", "mw": 130.23 }, { "smiles": "CCN(C(=O)NC(=O)N)N=O", "cid": 36293, "name": "Compound_36293", "mw": 160.13 }, { "smiles": "C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N", "cid": 36294, "name": "Compound_36294", "mw": 467.52 }, { "smiles": "C1=CC=C(C=C1)C2=NSC(=N2)SCC(=O)O", "cid": 36296, "name": "Compound_36296", "mw": 252.32 }, { "smiles": "CC1=NC(=CC2=CC=CC=C2Cl)C(=O)O1", "cid": 36297, "name": "Compound_36297", "mw": 221.64 }, { "smiles": "C[NH+](C1=CC=CC=C1)N.OS(=O)(=O)[O-]", "cid": 36298, "name": "Compound_36298", "mw": 220.25 }, { "smiles": "CN(C1=CC=CC=C1)N", "cid": 36299, "name": "Compound_36299", "mw": 122.17 }, { "smiles": "CC(C)[Hg].O", "cid": 36300, "name": "Compound_36300", "mw": 261.69 }, { "smiles": "CC(C)[Hg]", "cid": 36301, "name": "Compound_36301", "mw": 243.68 }, { "smiles": "C1CN(CC1C2=CC=CC=C2)CCC(=O)C3=CC4=C(C=C3)OCCO4.Cl", "cid": 36302, "name": "Compound_36302", "mw": 373.88 }, { "smiles": "C1CN(CC1C2=CC=CC=C2)CCC(=O)C3=CC4=C(C=C3)OCCO4", "cid": 36303, "name": "Compound_36303", "mw": 337.42 }, { "smiles": "C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl", "cid": 36304, "name": "Compound_36304", "mw": 291.99 }, { "smiles": "CSC1=NC(=NC(=N1)CCl)CCl", "cid": 36305, "name": "Compound_36305", "mw": 224.12 }, { "smiles": "C(C(CBr)Cl)Cl", "cid": 36306, "name": "Compound_36306", "mw": 191.88 }, { "smiles": "C1=CC=C(C=C1)C(=O)CSC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 36307, "name": "Compound_36307", "mw": 273.31 }, { "smiles": "CC(C)CCC=CC(=O)C", "cid": 36308, "name": "Compound_36308", "mw": 140.23 }, { "smiles": "CC1=CC(=CC(=C1C(=O)O)C)NC(=O)N(CCCl)N=O", "cid": 36309, "name": "Compound_36309", "mw": 299.71 }, { "smiles": "CCCCCC1C[C@@H]([NH2+]C1)C(=O)NC(C2[C@@H](C(C([C@H](O2)SC)O)O)O)[C@H](C)Cl.[Cl-]", "cid": 36310, "name": "Compound_36310", "mw": 475.48 }, { "smiles": "CCCCCC1C[C@@H](NC1)C(=O)NC(C2[C@@H](C(C([C@H](O2)SC)O)O)O)[C@H](C)Cl", "cid": 36311, "name": "Compound_36311", "mw": 439.02 }, { "smiles": "CC1(CCC=CC1)O", "cid": 36312, "name": "Compound_36312", "mw": 112.17 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N(CCCl)CCCl)CCC4=CC(=O)CC[C@]34C", "cid": 36313, "name": "Compound_36313", "mw": 412.45 }, { "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](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C", "cid": 36314, "name": "Compound_36314", "mw": 853.92 }, { "smiles": "CC(CC1(C(=O)NC(=O)N(C1=O)C2=CC=C(C=C2)N(C)C)CC=C)O", "cid": 36315, "name": "Compound_36315", "mw": 345.4 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)C2=CC=NC=C2", "cid": 36316, "name": "Compound_36316", "mw": 227.26 }, { "smiles": "C1=CC=NC(=C1)C(=O)C2=CC=C(C=C2)O", "cid": 36317, "name": "Compound_36317", "mw": 199.21 }, { "smiles": "CCN(CCCl)C1=CC=C(C=C1)NC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]", "cid": 36322, "name": "Compound_36322", "mw": 407.81 }, { "smiles": "C1=CC(=CC(=C1)Cl)C(C2=CC(=CC=C2)Cl)C(Cl)(Cl)Cl", "cid": 36323, "name": "Compound_36323", "mw": 354.49 }, { "smiles": "CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C", "cid": 36324, "name": "Compound_36324", "mw": 293.41 }, { "smiles": "CC1=CC(=C(C=C1)NC=NC)C", "cid": 36326, "name": "Compound_36326", "mw": 162.24 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl", "cid": 36327, "name": "Compound_36327", "mw": 429.77 }, { "smiles": "C1=CC=C2C(=C1)C=C(O2)[N+](=O)[O-]", "cid": 36328, "name": "Compound_36328", "mw": 163.13 }, { "smiles": "CC1=C(OC2=C1C=C(C=C2)Cl)[N+](=O)[O-]", "cid": 36329, "name": "Compound_36329", "mw": 211.6 }, { "smiles": "CC(C)N1C2=CC3=C(C=C2C(=NC1=O)C4=CC(=CC=C4)F)OCO3", "cid": 36330, "name": "Compound_36330", "mw": 326.33 }, { "smiles": "CC(C)N1C2=CC3=C(C=C2C(=NC1=O)C4=CC=CC=C4)OCO3", "cid": 36331, "name": "Compound_36331", "mw": 308.34 }, { "smiles": "CCC1=CC=CC=C1NC(=O)C", "cid": 36332, "name": "Compound_36332", "mw": 163.22 }, { "smiles": "CCCC(=O)NC1=C(C=CC=C1C)C", "cid": 36333, "name": "Compound_36333", "mw": 191.27 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C(C)C", "cid": 36334, "name": "Compound_36334", "mw": 191.27 }, { "smiles": "CC(=O)NC1=C(C=CC=C1Br)Br", "cid": 36335, "name": "Compound_36335", "mw": 292.96 }, { "smiles": "C1COCCOCCOCCOCCO1", "cid": 36336, "name": "Compound_36336", "mw": 220.26 }, { "smiles": "CC(C)N1C2=CC3=C(C=C2C(=NC1=O)C4=CC=C(C=C4)F)OCO3", "cid": 36337, "name": "Compound_36337", "mw": 326.33 }, { "smiles": "C1CN=C(NC1[C@@H]2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CO)CO)NC(=O)CC(C(CCN)O)N)N", "cid": 36338, "name": "Compound_36338", "mw": 685.7 }, { "smiles": "CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2", "cid": 36339, "name": "Compound_36339", "mw": 244.29 }, { "smiles": "CCCCCCCCCCCCNC(=O)C1=CC=CC=C1", "cid": 36340, "name": "Compound_36340", "mw": 289.46 }, { "smiles": "C1CCN(CC1)C(=O)CCN2N=C(N=N2)C3=CC(=CC=C3)Br", "cid": 36341, "name": "Compound_36341", "mw": 364.25 }, { "smiles": "C1=CC=C(C=C1)C2=C(C=CC=C2Cl)Cl", "cid": 36342, "name": "Compound_36342", "mw": 223.1 }, { "smiles": "C1=CC=C(C=C1)CC(=O)C2=CC=CC=C2C(=O)O", "cid": 36343, "name": "Compound_36343", "mw": 240.26 }, { "smiles": "CCC=CC1CC=CCC=C1", "cid": 36344, "name": "Compound_36344", "mw": 148.25 }, { "smiles": "CC(=O)N(C)CC1=NC(=C(O1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 36345, "name": "Compound_36345", "mw": 306.37 }, { "smiles": "CCOC(=O)N(C)CC1=NC(=C(O1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 36346, "name": "Compound_36346", "mw": 336.39 }, { "smiles": "C1=CC=C(C=C1)C2=C(OC(=N2)CN=C(N)N)C3=CC=CC=C3", "cid": 36348, "name": "Compound_36348", "mw": 292.34 }, { "smiles": "CCOC(=O)NCC1=NC(=C(O1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 36349, "name": "Compound_36349", "mw": 322.36 }, { "smiles": "CC(=CCCC(=CCN1CCN(CC1)CC(=O)NN=CC2=CC=C(O2)[N+](=O)[O-])C)C", "cid": 36352, "name": "Compound_36352", "mw": 417.51 }, { "smiles": "CC(=O)NCC1=NC(=C(O1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 36353, "name": "Compound_36353", "mw": 292.34 }, { "smiles": "C=CCN(C1=C(C=CC=C1Cl)Cl)C2=NCCN2", "cid": 36354, "name": "Compound_36354", "mw": 270.16 }, { "smiles": "CC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2", "cid": 36355, "name": "Compound_36355", "mw": 230.69 }, { "smiles": "C[Si@]1(O[Si@](O[Si](O[Si](O1)(C)C)(C)C)(C)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 36356, "name": "Compound_36356", "mw": 420.76 }, { "smiles": "CCCCCN(CCCCC)CC(=O)NN=CC1=CC=C(O1)[N+](=O)[O-]", "cid": 36357, "name": "Compound_36357", "mw": 352.44 }, { "smiles": "CC(C)CNCC(=O)NN=CC1=CC=C(O1)[N+](=O)[O-]", "cid": 36368, "name": "Compound_36368", "mw": 268.27 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C2=CC3=C(CC4=CC=CC=C43)C=C2", "cid": 36376, "name": "Compound_36376", "mw": 300.36 }, { "smiles": "CCOC(C1=CC=C(C=C1)Cl)C2=NCCCCN2", "cid": 36377, "name": "Compound_36377", "mw": 266.77 }, { "smiles": "CCOC(C1=CC=CC=C1)C2=NCCCCN2", "cid": 36378, "name": "Compound_36378", "mw": 232.33 }, { "smiles": "CCOC(C1=CC=CC=C1Cl)C2=NCCCCN2", "cid": 36379, "name": "Compound_36379", "mw": 266.77 }, { "smiles": "CC1=CC(=CC=C1)OC(=O)N", "cid": 36380, "name": "Compound_36380", "mw": 151.16 }, { 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36390, "name": "Compound_36390", "mw": 321.47 }, { "smiles": "CC(C)(C#C)NC(=O)C1=CC=CC=C1", "cid": 36391, "name": "Compound_36391", "mw": 187.24 }, { "smiles": "CCCN(CCCl)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", "cid": 36392, "name": "Compound_36392", "mw": 355.7 }, { "smiles": "CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=C(C=C2)C", "cid": 36393, "name": "Compound_36393", "mw": 325.45 }, { "smiles": "CC(=O)C1(SCCS1)C", "cid": 36394, "name": "Compound_36394", "mw": 162.28 }, { "smiles": "COC1=CC2=C(C=C1)C(=O)C(CC2)C[NH+]3CCCCC3.[Cl-]", "cid": 36395, "name": "Compound_36395", "mw": 309.84 }, { "smiles": "COC1=CC2=C(C=C1)C(=O)C(CC2)CN3CCCCC3", "cid": 36396, "name": "Compound_36396", "mw": 273.38 }, { "smiles": "CC1[C@H](C(C([C@@H](O1)O)OCC2[C@H](C(C([C@H](O2)O[C@H]3CC[C@]4([C@@H](C3)CCC5C4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C)O)OC)O)O)O", "cid": 36397, "name": "Compound_36397", "mw": 696.83 }, { "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5(C(CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O", "cid": 36398, "name": "Compound_36398", "mw": 872.96 }, { "smiles": "C1=CC=C(C=C1)C2=C(C=C(C=C2)Cl)Cl", "cid": 36399, "name": "Compound_36399", "mw": 223.1 }, { "smiles": "C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl", "cid": 36400, "name": "Compound_36400", "mw": 291.99 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "cid": 36401, "name": "Compound_36401", "mw": 291.99 }, { "smiles": "C1=CC=C(C=C1)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl", "cid": 36402, "name": "Compound_36402", "mw": 291.99 }, { "smiles": "CC(C)CC(=O)OC1C(C(C(OC1OC2C[C@@]3(C4CC[C@@H]5C[C@]4(CCC3C(C2)(C(=O)[O-])C(=O)[O-])[C@@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O.[K+].[K+]", "cid": 36403, "name": "Compound_36403", "mw": 847.01 }, { "smiles": "CC(C)CC(=O)OC1C(C(C(OC1OC2C[C@@]3(C4CC[C@@H]5C[C@]4(CCC3C(C2)(C(=O)O)C(=O)O)[C@@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O", "cid": 36404, "name": "Compound_36404", "mw": 770.83 }, { "smiles": "CN(C)CCC=C1C2=CC=CC=C2CS(=O)(=O)C3=CC=CC=C31", "cid": 36405, "name": "Compound_36405", "mw": 327.45 }, { "smiles": "CC(C)C(CCN(C)CC1=CC=CC=C1)(CN=CC(CCN(C)CC2=CC=CC=C2)(C3=CC=CC4=CC=CC=C43)C(C)C)C5=CC=CC6=CC=CC=C65", "cid": 36406, "name": "Compound_36406", "mw": 702.04 }, { "smiles": "C1CC2=C(C=CC=N2)C(C3=CC=CC=C31)C(=O)N", "cid": 36407, "name": "Compound_36407", "mw": 238.29 }, { "smiles": "CCC(C)C(CCN(CC)CC)(CN=CC(CCN(CC)CC)(C1=CC=CC2=CC=CC=C21)C(C)CC)C3=CC=CC4=CC=CC=C43", "cid": 36408, "name": "Compound_36408", "mw": 634.01 }, { "smiles": "CC(=CC1=CC=CO1)[N+](=O)[O-]", "cid": 36409, "name": "Compound_36409", "mw": 153.14 }, { "smiles": "C1=CC=C(C=C1)C(=O)NN(CCCl)CCCl", "cid": 36412, "name": "Compound_36412", "mw": 261.15 }, { "smiles": "C1C[NH2+]CC2=C1C=CC3=C2OCO3.[Cl-]", "cid": 36413, "name": "Compound_36413", "mw": 213.66 }, { "smiles": "C1CNCC2=C1C=CC3=C2OCO3", "cid": 36414, "name": "Compound_36414", "mw": 177.2 }, { "smiles": "CC1=CC=CC=C1C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 36415, "name": "Compound_36415", "mw": 213.24 }, { "smiles": "CN1CCN(CC1)C(=O)CN2C3=C(C=CC(=C3)Cl)SC2=O", "cid": 36417, "name": "Compound_36417", "mw": 325.82 }, { "smiles": "COC1=CC=CC2=C1OC(C2)C[NH3+].[Cl-]", "cid": 36418, "name": "Compound_36418", "mw": 215.68 }, { "smiles": "COC1=CC=CC2=C1OC(C2)CN", "cid": 36419, "name": "Compound_36419", "mw": 179.22 }, { "smiles": "C1C(OC2=C1C=C(C=C2Cl)Cl)C[NH3+].[Cl-]", "cid": 36420, "name": "Compound_36420", "mw": 254.54 }, { "smiles": "C1C(OC2=C1C=C(C=C2Cl)Cl)CN", "cid": 36421, "name": "Compound_36421", "mw": 218.08 }, { "smiles": "C1C(OC2=C1C(=C(C=C2Cl)Cl)Cl)C[NH3+].[Cl-]", "cid": 36422, "name": "Compound_36422", "mw": 288.99 }, { "smiles": "C1C(OC2=C1C(=C(C=C2Cl)Cl)Cl)CN", "cid": 36423, "name": "Compound_36423", "mw": 252.53 }, { "smiles": "C(CCl)C(CCCl)C(=O)NN", "cid": 36424, "name": "Compound_36424", "mw": 199.08 }, { "smiles": "CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCCC", "cid": 36426, "name": "Compound_36426", "mw": 322.4 }, { "smiles": "C[NH+]1C2CCCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Cl-]", "cid": 36427, "name": "Compound_36427", "mw": 401.93 }, { "smiles": "CC(=C[C@H]1[C@@H](C1(C)C)C(=O)O)C(=O)O", "cid": 36428, "name": "Compound_36428", "mw": 198.22 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)CCC2=CC=CC=C2", "cid": 36429, "name": "Compound_36429", "mw": 239.32 }, { "smiles": "CC(=O)N(C1=CC=C(C=C1)CCC2=CC=CC=C2)O", "cid": 36430, "name": "Compound_36430", "mw": 255.32 }, { "smiles": "C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4.Cl", "cid": 36431, "name": "Compound_36431", "mw": 421.97 }, { "smiles": "CCCCCN1C(=O)C2C3CC(C2C1=O)C=C3", "cid": 36432, "name": "Compound_36432", "mw": 233.31 }, { "smiles": "CC1=CC(=CC2=C1C(=O)C3=C(O2)C(=O)C4=C(C3=O)C(=CC(=C4O)OC)O)OC", "cid": 36433, "name": "Compound_36433", "mw": 382.32 }, { "smiles": "CC1=CC(=CC2=C1C(=O)C3=C(O2)C(=C4C(=C3OC(=O)C)C(=O)C=C(C4=O)OC)OC(=O)C)OC", "cid": 36434, "name": "Compound_36434", "mw": 466.4 }, { "smiles": "CC1=CC(=CC2=C1C(=O)C3=C(O2)C(=C4C(=C3OC(=O)C5=CC=CC=C5)C(=O)C=C(C4=O)OC)OC(=O)C6=CC=CC=C6)OC", "cid": 36435, "name": "Compound_36435", "mw": 590.54 }, { "smiles": "CC1=CC(=C(C2=C1C(=O)C3=C(O2)C(=O)C4=C(C3=O)C(=C(C(=C4OC)OC)Br)OC)Br)OC", "cid": 36436, "name": "Compound_36436", "mw": 568.17 }, { "smiles": "CN(C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC(=CC=C3)Cl)C4=CC=CC=C4", "cid": 36437, "name": "Compound_36437", "mw": 448.01 }, { "smiles": "CN(C)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=C(C=C3)Cl)C4=CC=CC=C4", "cid": 36438, "name": "Compound_36438", "mw": 433.98 }, { "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=C(C=C3)Cl)C4=CC=CC=C4", "cid": 36439, "name": "Compound_36439", "mw": 462.04 }, { "smiles": "C[NH+](C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=C(C=C3)Cl)C4=CC=CC=C4.[Cl-]", "cid": 36440, "name": "Compound_36440", "mw": 484.47 }, { "smiles": "CN(C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=C(C=C3)Cl)C4=CC=CC=C4", "cid": 36441, "name": "Compound_36441", "mw": 448.01 }, { "smiles": "CN(C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=CC=C3F)C4=CC=CC=C4", "cid": 36442, "name": "Compound_36442", "mw": 431.56 }, { "smiles": "CC1=CC=CC=C1CN(C)N2C3=CC=CC=C3C(C2=O)(CCCN(C)C)C4=CC=CC=C4", "cid": 36443, "name": "Compound_36443", "mw": 427.59 }, { "smiles": "CN(C)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=CC=C3OC)C4=CC=CC=C4", "cid": 36444, "name": "Compound_36444", "mw": 429.56 }, { "smiles": "CN(C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=CC=C3OC)C4=CC=CC=C4", "cid": 36445, "name": "Compound_36445", "mw": 443.59 }, { "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC(=CC=C3)OC)C4=CC=CC=C4", "cid": 36446, "name": "Compound_36446", "mw": 457.62 }, { "smiles": "CN(C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC(=CC=C3)OC)C4=CC=CC=C4", "cid": 36447, "name": "Compound_36447", "mw": 443.59 }, { "smiles": "CN(C)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=C(C=C3)OC)C4=CC=CC=C4", "cid": 36448, "name": "Compound_36448", "mw": 429.56 }, { "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=C(C=C3)OC)C4=CC=CC=C4", "cid": 36449, "name": "Compound_36449", "mw": 457.62 }, { "smiles": "CN(C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=C(C=C3)OC)C4=CC=CC=C4", "cid": 36450, "name": "Compound_36450", "mw": 443.59 }, { "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=C(C=C3)SC)C4=CC=CC=C4", "cid": 36451, "name": "Compound_36451", "mw": 473.69 }, { "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=C(C(=CC=C3)OC)Cl)C4=CC=CC=C4", "cid": 36452, "name": "Compound_36452", "mw": 492.06 }, { "smiles": "CN(C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=CO3)C4=CC=CC=C4", "cid": 36453, "name": "Compound_36453", "mw": 403.53 }, { "smiles": "CN(C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=CS3)C4=CC=CC=C4", "cid": 36454, "name": "Compound_36454", "mw": 419.59 }, { "smiles": "CC1[C@@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)OC", "cid": 36455, "name": "Compound_36455", "mw": 544.69 }, { "smiles": "CN1CCCN=C1C=CC2=CC=CS2.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 36456, "name": "Compound_36456", "mw": 356.4 }, { "smiles": "CC(C(C1=CC(=CC=C1)O)O)N.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 36457, "name": "Compound_36457", "mw": 317.29 }, { "smiles": "CN(CC(=O)O)NC(=O)CC(CC(CN)O)N", "cid": 36458, "name": "Compound_36458", "mw": 248.28 }, { "smiles": "CCCCNCC(=O)C1=CC(=C(C=C1)O)O", "cid": 36459, "name": "Compound_36459", "mw": 223.27 }, { "smiles": "CC(=O)CC1(C2=CC=CC=C2NC1=O)O", "cid": 36460, "name": "Compound_36460", "mw": 205.21 }, { "smiles": "C1=CC=C2C3=C(C=C(C=C3)N)C(C2=C1)O", "cid": 36461, "name": "Compound_36461", "mw": 197.24 }, { "smiles": "C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O", "cid": 36462, "name": "Compound_36462", "mw": 588.56 }, { "smiles": "C1=CC=NC(=C1)C2=CC=CC=[N+]2[O-]", "cid": 36463, "name": "Compound_36463", "mw": 172.19 }, { "smiles": "C[NH+]1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3Cl.[Cl-]", "cid": 36464, "name": "Compound_36464", "mw": 394.3 }, { "smiles": "CN1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3Cl", "cid": 36465, "name": "Compound_36465", "mw": 357.84 }, { "smiles": "C[NH+]1CCC(C(C1)OC(=O)C2=CC=CC=C2Br)C(=O)C3=CC=CC=C3.[Cl-]", "cid": 36466, "name": "Compound_36466", "mw": 438.75 }, { "smiles": "CN1CCC(C(C1)OC(=O)C2=CC=CC=C2Br)C(=O)C3=CC=CC=C3", "cid": 36467, "name": "Compound_36467", "mw": 402.29 }, { "smiles": "C[NH+]1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=C(C=C(C=C3)N)Cl.[Cl-]", "cid": 36468, "name": "Compound_36468", "mw": 409.31 }, { "smiles": "CN1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=C(C=C(C=C3)N)Cl", "cid": 36469, "name": "Compound_36469", "mw": 372.85 }, { "smiles": "C1CC(C[NH+](C1)CCCOC(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3.[Cl-]", "cid": 36470, "name": "Compound_36470", "mw": 387.91 }, { "smiles": "C1CC(CN(C1)CCCOC(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3", "cid": 36471, "name": "Compound_36471", "mw": 351.45 }, { "smiles": "CC(C)[NH+]1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3.[Cl-]", "cid": 36472, "name": "Compound_36472", "mw": 387.91 }, { "smiles": "CC(C)N1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3", "cid": 36473, "name": "Compound_36473", "mw": 351.45 }, { "smiles": "C1=C(C=C(C2=C1OC3=C(O2)C=C(C=C3Cl)Cl)Cl)Cl", "cid": 36474, "name": "Compound_36474", "mw": 321.97 }, { "smiles": "C[NH+]1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3.[Cl-]", "cid": 36475, "name": "Compound_36475", "mw": 359.85 }, { "smiles": "CN1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3", "cid": 36476, "name": "Compound_36476", "mw": 323.39 }, { "smiles": "C1=C(C=C(C(=C1OCC(=O)O)Cl)Cl)Cl", "cid": 36477, "name": "Compound_36477", "mw": 255.48 }, { "smiles": "CN(C)C(=O)NC1=CC(=C(C=C1)SC(F)(F)Cl)Cl", "cid": 36478, "name": "Compound_36478", "mw": 315.17 }, { "smiles": "C12C3C4C(C1C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 36479, "name": "Compound_36479", "mw": 373.32 }, { "smiles": "CC1=C2C(=CC=C1)CC(O2)C[NH3+].[Cl-]", "cid": 36480, "name": "Compound_36480", "mw": 199.68 }, { "smiles": "CC1=C2C(=CC=C1)CC(O2)CN", "cid": 36481, "name": "Compound_36481", "mw": 163.22 }, { "smiles": "C1CC2=CC3=C(C=C2CC1[NH3+])OCO3.[Cl-]", "cid": 36482, "name": "Compound_36482", "mw": 227.69 }, { "smiles": "C1CC2=CC3=C(C=C2CC1N)OCO3", "cid": 36483, "name": "Compound_36483", "mw": 191.23 }, { "smiles": "CC(CCC(C)OS(=O)OC)OS(=O)OC", "cid": 36484, "name": "Compound_36484", "mw": 274.36 }, { "smiles": "CC1=CC2=C(CC(CC2)[NH3+])C=C1.[Cl-]", "cid": 36485, "name": "Compound_36485", "mw": 197.71 }, { "smiles": "CC1=CC2=C(CC(CC2)N)C=C1", "cid": 36486, "name": "Compound_36486", "mw": 161.25 }, { "smiles": "C[NH+](CCC(=O)OC)C1CC2=CC=CC3=C2C(=CC=C3)C1.[Cl-]", "cid": 36487, "name": "Compound_36487", "mw": 319.83 }, { "smiles": "CN(CCC(=O)OC)C1CC2=CC=CC3=C2C(=CC=C3)C1", "cid": 36488, "name": "Compound_36488", "mw": 283.37 }, { "smiles": "COC1=CC2=C(C=C1)N(C(=O)N=C2C3=CC=CC=C3)CC4CC4", "cid": 36489, "name": "Compound_36489", "mw": 306.37 }, { "smiles": "C(CC(Cl)Cl)C(Cl)Cl", "cid": 36490, "name": "Compound_36490", "mw": 195.9 }, { "smiles": "CCN(CC)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=CC=C3)C4=CC=CC=C4", "cid": 36491, "name": "Compound_36491", "mw": 441.62 }, { "smiles": "CN(CC1=CC=CC=C1)N2C3=CC=CC=C3C(C2=O)(CCCN4CCCC4)C5=CC=CC=C5", "cid": 36492, "name": "Compound_36492", "mw": 439.6 }, { "smiles": "CC1CCCN(C1)CCCC2(C3=CC=CC=C3N(C2=O)N(C)CC4=CC=CC=C4)C5=CC=CC=C5", "cid": 36493, "name": "Compound_36493", "mw": 467.66 }, { "smiles": "C[NH+](C)CCC1(C2=CC=CC=C2N(C1=O)N(C)CCC3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", "cid": 36494, "name": "Compound_36494", "mw": 450.03 }, { "smiles": "CN(C)CCC1(C2=CC=CC=C2N(C1=O)N(C)CCC3=CC=CC=C3)C4=CC=CC=C4", "cid": 36495, "name": "Compound_36495", "mw": 413.57 }, { "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CCC3=CC=CC=C3)C4=CC=CC=C4", "cid": 36496, "name": "Compound_36496", "mw": 441.62 }, { "smiles": "C[NH+](C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CCC3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", "cid": 36497, "name": "Compound_36497", "mw": 464.05 }, { "smiles": "CN(C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CCC3=CC=CC=C3)C4=CC=CC=C4", "cid": 36498, "name": "Compound_36498", "mw": 427.59 }, { "smiles": "CCN(CC1=CC=CC=C1)N2C3=CC=CC=C3C(C2=O)(CCC[NH+](C)C)C4=CC=CC=C4.[Cl-]", "cid": 36499, "name": "Compound_36499", "mw": 464.05 }, { "smiles": "CCN(CC1=CC=CC=C1)N2C3=CC=CC=C3C(C2=O)(CCCN(C)C)C4=CC=CC=C4", "cid": 36500, "name": "Compound_36500", "mw": 427.59 }, { "smiles": "CCN(CC)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=CC=C3Cl)C4=CC=CC=C4", "cid": 36501, "name": "Compound_36501", "mw": 476.06 }, { "smiles": "CCC=CCCOC=O", "cid": 36502, "name": "Compound_36502", "mw": 128.17 }, { "smiles": "CCC=CCCOC(=O)CC", "cid": 36503, "name": "Compound_36503", "mw": 156.22 }, { "smiles": "CCCCC=CCO", "cid": 36504, "name": "Compound_36504", "mw": 114.19 }, { "smiles": "CCN(CC)C1=CC(=O)C2=C(O1)C=CC3=CC=CC=C32", "cid": 36505, "name": "Compound_36505", "mw": 267.33 }, { "smiles": "CC[NH+]1CCC(C1)OC(=O)NC2=CC=CC=C2C.C(=O)(C(=O)[O-])O", "cid": 36506, "name": "Compound_36506", "mw": 338.36 }, { "smiles": "CCN1CCC(C1)OC(=O)NC2=CC=CC=C2C", "cid": 36507, "name": "Compound_36507", "mw": 248.33 }, { "smiles": "CC1=CC=CC=C1NC(=O)OC2CCN(C2)C", "cid": 36508, "name": "Compound_36508", "mw": 234.3 }, { "smiles": "C1C(OC2=C1C=CC=C2Cl)C[NH3+].[Cl-]", "cid": 36509, "name": "Compound_36509", "mw": 220.1 }, { "smiles": "C1C(OC2=C1C=CC=C2Cl)CN", "cid": 36510, "name": "Compound_36510", "mw": 183.64 }, { "smiles": "CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N", "cid": 36511, "name": "Compound_36511", "mw": 1347.66 }, { "smiles": "CC1C(C2=CC=CC=C2C1(C)C)C3=CC=CC=C3", "cid": 36512, "name": "Compound_36512", "mw": 236.36 }, { "smiles": "C[NH+](C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=CC=C3Cl)C4=CC=CC=C4.[Cl-]", "cid": 36513, "name": "Compound_36513", "mw": 484.47 }, { "smiles": "CN(C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=CC=C3Cl)C4=CC=CC=C4", "cid": 36514, "name": "Compound_36514", "mw": 448.01 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=NOC5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-])CC[C@]34C", "cid": 36521, "name": "Compound_36521", "mw": 469.54 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=NOC5=CC=C(C=C5)[N+](=O)[O-])CC[C@]34C", "cid": 36522, "name": "Compound_36522", "mw": 424.54 }, { "smiles": "CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6", "cid": 36523, "name": "Compound_36523", "mw": 1182.31 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCN(CC2)C(C)C", "cid": 36528, "name": "Compound_36528", "mw": 310.83 }, { "smiles": "CCCN1CCC(CC1)OC(=O)NC2=C(C=CC=C2Cl)C", "cid": 36529, "name": "Compound_36529", "mw": 310.82 }, { "smiles": "CCN1CCC(CC1)OC(=O)NC2=C(C=CC=C2Cl)C", "cid": 36530, "name": "Compound_36530", "mw": 296.8 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCN(CC2)C", "cid": 36531, "name": "Compound_36531", "mw": 282.77 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCN(CC2)C(C)C", "cid": 36532, "name": "Compound_36532", "mw": 290.41 }, { "smiles": "CCCN1CCC(CC1)OC(=O)NC2=C(C=CC=C2C)C", "cid": 36533, "name": "Compound_36533", "mw": 290.41 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCN(CC2)C", "cid": 36534, "name": "Compound_36534", "mw": 262.35 }, { "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC=C(C=C2)C(=O)C", "cid": 36535, "name": "Compound_36535", "mw": 290.36 }, { "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC=C(C=C2)OC", "cid": 36536, "name": "Compound_36536", "mw": 278.35 }, { "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC=C(C=C2)Br", "cid": 36537, "name": "Compound_36537", "mw": 327.22 }, { "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC(=CC=C2)Br", "cid": 36538, "name": "Compound_36538", "mw": 327.22 }, { "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC=C(C=C2)Cl", "cid": 36539, "name": "Compound_36539", "mw": 282.77 }, { "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC(=CC=C2)Cl", "cid": 36540, "name": "Compound_36540", "mw": 282.77 }, { "smiles": "CC[NH+]1CCCC(C1)OC(=O)NC2=CC=CC=C2Cl.C(=O)(C(=O)[O-])O", "cid": 36541, "name": "Compound_36541", "mw": 372.81 }, { "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC=CC=C2Cl", "cid": 36542, "name": "Compound_36542", "mw": 282.77 }, { "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC=C(C=C2)C", "cid": 36543, "name": "Compound_36543", "mw": 262.35 }, { "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC=CC(=C2)C", "cid": 36544, "name": "Compound_36544", "mw": 262.35 }, { "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC=CC=C2C", "cid": 36545, "name": "Compound_36545", "mw": 262.35 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCN(C2)C", "cid": 36546, "name": "Compound_36546", "mw": 268.74 }, { "smiles": "CC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2C(=O)O", "cid": 36547, "name": "Compound_36547", "mw": 270.28 }, { "smiles": "CC(C1=CC=C(C=C1)C(C)(C)C)OC(=O)C2=CC=CC=C2C(=O)O", "cid": 36548, "name": "Compound_36548", "mw": 326.39 }, { "smiles": "CC(C1=CC=C(C=C1)OC)OC(=O)C2=CC=CC=C2C(=O)O", "cid": 36549, "name": "Compound_36549", "mw": 300.31 }, { "smiles": "C1=C(C=C(C=C1Cl)Cl)NC(=O)CCl", "cid": 36550, "name": "Compound_36550", "mw": 238.5 }, { "smiles": "CO[C@]1([C@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3", "cid": 36552, "name": "Compound_36552", "mw": 427.46 }, { "smiles": "COCCC[Si](OC)(OC)OC", "cid": 36553, "name": "Compound_36553", "mw": 194.3 }, { "smiles": "CC1=C2C=CC(=C(C2=C(C=C1)C)O)C", "cid": 36554, "name": "Compound_36554", "mw": 186.25 }, { "smiles": "CN(CC1=CC=CC=C1)N2C3=CC=CC=C3C(C2=O)(CCC[NH+]4CCCCC4)C5=CC=CC=C5.[Cl-]", "cid": 36555, "name": "Compound_36555", "mw": 490.09 }, { "smiles": "CN(CC1=CC=CC=C1)N2C3=CC=CC=C3C(C2=O)(CCCN4CCCCC4)C5=CC=CC=C5", "cid": 36556, "name": "Compound_36556", "mw": 453.63 }, { "smiles": "CC(C)C1=CC=CC=C1NC2=NCCO2", "cid": 36557, "name": "Compound_36557", "mw": 204.27 }, { "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC=C(C=C2)C#N", "cid": 36558, "name": "Compound_36558", "mw": 273.34 }, { "smiles": "CC1C(C(C2=CC=CC=C12)(C)C3=CC=CC=C3)C", "cid": 36559, "name": "Compound_36559", "mw": 236.36 }, { "smiles": "CCC(C)OP(=S)(OC(C)CC)[S-].[Na+]", "cid": 36560, "name": "Compound_36560", "mw": 264.33 }, { "smiles": "CCC(C)OP(=S)(OC(C)CC)S", "cid": 36561, "name": "Compound_36561", "mw": 242.35 }, { "smiles": "C[N+](C)(C)C[C@H](CC(=O)OC)O.[Br-]", "cid": 36562, "name": "Compound_36562", "mw": 256.14 }, { "smiles": "CC1C(C2C(CC(=C1CCCOC(=O)C)C)OC(=O)C2=C)O", "cid": 36564, "name": "Compound_36564", "mw": 308.37 }, { "smiles": "CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]", "cid": 36565, "name": "Compound_36565", "mw": 295.34 }, { "smiles": "CC(=O)N1CCC2=C1C=CC(=C2)[N+](=O)[O-]", "cid": 36566, "name": "Compound_36566", "mw": 206.2 }, { "smiles": "CCC1=C(C(=C(C=C1)CC)CC)CC", "cid": 36568, "name": "Compound_36568", "mw": 190.33 }, { "smiles": "CCC1=CC(=C(C(=C1)CC)CC)CC", "cid": 36569, "name": "Compound_36569", "mw": 190.33 }, { "smiles": "CCC1=CC(=C(C=C1CC)CC)CC", "cid": 36570, "name": "Compound_36570", "mw": 190.33 }, { "smiles": "COC1=CC=C(C=C1)C(C#N)O", "cid": 36571, "name": "Compound_36571", "mw": 163.18 }, { "smiles": "C1CN(CCN1C2=NC=CC=N2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "cid": 36572, "name": "Compound_36572", "mw": 406.92 }, { "smiles": "CC1=CC(=O)NS(=O)(=O)O1", "cid": 36573, "name": "Compound_36573", "mw": 163.15 }, { "smiles": "CC(C)C1CCC(C(C1)O)(C)O", "cid": 36574, "name": "Compound_36574", "mw": 172.27 }, { "smiles": "C1C2CC3CC1CC(C2)C3(N=O)Cl", "cid": 36575, "name": "Compound_36575", "mw": 199.68 }, { "smiles": "CC(C)OP(=O)(C)OC1=CC=CC=C1", "cid": 36576, "name": "Compound_36576", "mw": 214.2 }, { "smiles": "CCCC[N+](CCCC)(CCCC)CCCC.CC(=N[O-])C(=O)C", "cid": 36577, "name": "Compound_36577", "mw": 342.57 }, { "smiles": "CCCC[N+](CCCC)(CCCC)CCCC.C1=CC=C(C=C1)C(=O)N[O-]", "cid": 36578, "name": "Compound_36578", "mw": 378.6 }, { "smiles": "CCCC[N+](CCCC)(CCCC)CCCC.CC1=CC(=CC(=C1[O-])C)C(=O)C", "cid": 36580, "name": "Compound_36580", "mw": 405.67 }, { "smiles": "CC1=CC(=CC(=C1O)C)C(=O)C", "cid": 36581, "name": "Compound_36581", "mw": 164.2 }, { "smiles": "CS(=O)(=O)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F", "cid": 36582, "name": "Compound_36582", "mw": 394.86 }, { "smiles": "CCC(C)NC1=NC(=NC(=N1)NC)Cl", "cid": 36583, "name": "Compound_36583", "mw": 215.69 }, { "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "cid": 36584, "name": "Compound_36584", "mw": 225.3 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)C(=O)CO", "cid": 36585, "name": "Compound_36585", "mw": 194.27 }, { "smiles": "CC(=O)C1=CC(=C(C(=C1)O)O)O", "cid": 36586, "name": "Compound_36586", "mw": 168.15 }, { "smiles": "CC(=O)OCC(=O)C12CC3CC(C1)CC(C3)C2", "cid": 36587, "name": "Compound_36587", "mw": 236.31 }, { "smiles": "COC1=CC(=CC(=C1)Cl)Cl", "cid": 36588, "name": "Compound_36588", "mw": 177.03 }, { "smiles": "C1COCCN1CC2=CC(=O)C=C(C(=C2O)O)CN3CCOCC3", "cid": 36589, "name": "Compound_36589", "mw": 336.39 }, { "smiles": "C1=CC(=C(C(=O)C=C1)O)C(=O)O", "cid": 36590, "name": "Compound_36590", "mw": 166.13 }, { "smiles": "CC(=O)NC1=CC=CC2=C1N=CC=C2", "cid": 36591, "name": "Compound_36591", "mw": 186.21 }, { "smiles": "CCC1C[C@H]2C3CCC4=CC(=O)CCC4[C@H]3CCC2([C@H]1O)C", "cid": 36592, "name": "Compound_36592", "mw": 302.46 }, { "smiles": "CC[C@H]1CC2C3CCC4=CC(=O)CCC4C3CCC2([C@H]1OC(=O)C)C", "cid": 36593, "name": "Compound_36593", "mw": 344.5 }, { "smiles": "CC1=C(C2=CC=CC=C2C=C1)OC(=O)NC", "cid": 36594, "name": "Compound_36594", "mw": 215.25 }, { "smiles": "CC(=N[N+](C)(C)C)C1=CC=CC=C1.[I-]", "cid": 36595, "name": "Compound_36595", "mw": 304.18 }, { "smiles": "CC1=CC(=CC2=C1C(=O)C3=C(C4=C(C(=C3O2)OC(=O)C)C(=O)C(=CC4=O)OC)O)OC", "cid": 36597, "name": "Compound_36597", "mw": 424.36 }, { "smiles": "CCCCCCC(CC(=O)O)O", "cid": 36599, "name": "Compound_36599", "mw": 174.24 }, { "smiles": "CC(=O)N(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C", "cid": 36600, "name": "Compound_36600", "mw": 296.37 }, { "smiles": "CN(C)C(=S)N(C1=CC=CC=C1)C(=S)N(C)C", "cid": 36602, "name": "Compound_36602", "mw": 267.42 }, { "smiles": "C1CN2C(=N1)SSC2=S", "cid": 36603, "name": "Compound_36603", "mw": 176.29 }, { "smiles": "C[C@H](CC1=CC=CC=C1)NC", "cid": 36604, "name": "Compound_36604", "mw": 149.24 }, { "smiles": "C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O.[Na+]", "cid": 36605, "name": "Compound_36605", "mw": 510.31 }, { "smiles": "CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(C)C)[N+](=O)[O-]", "cid": 36606, "name": "Compound_36606", "mw": 309.37 }, { "smiles": "C([N+](=O)[O-])([N+](=O)[O-])(Cl)Br", "cid": 36608, "name": "Compound_36608", "mw": 219.38 }, { "smiles": "CC(C)C1(C(=O)NC(=O)NC1=O)CC(C)O", "cid": 36609, "name": "Compound_36609", "mw": 228.25 }, { "smiles": "CC[NH+](C)CCN(CC1=CC=C(C=C1)Br)C2=CC=CC=N2.C(=CC(=O)[O-])C(=O)O", "cid": 36610, "name": "Compound_36610", "mw": 464.36 }, { "smiles": "CCN(C)CCN(CC1=CC=C(C=C1)Br)C2=CC=CC=N2", "cid": 36611, "name": "Compound_36611", "mw": 348.29 }, { "smiles": "CCOP(=S)(NC(C)C)OC1=C(C=C(C=C1)C)[N+](=O)[O-]", "cid": 36612, "name": "Compound_36612", "mw": 318.34 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=C(O2)C=C(C=C3)Cl", "cid": 36613, "name": "Compound_36613", "mw": 253.08 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=CC(=C(C=C3O2)Cl)Cl", "cid": 36614, "name": "Compound_36614", "mw": 287.53 }, { "smiles": "CCC1(CC(=O)OC1)CC", "cid": 36617, "name": "Compound_36617", "mw": 142.2 }, { "smiles": "CN(C#N)N=O", "cid": 36618, "name": "Compound_36618", "mw": 85.07 }, { "smiles": "C1CC2C=CC=CC=C2C1", "cid": 36619, "name": "Compound_36619", "mw": 132.21 }, { "smiles": "COC1=CC=CC2=C1CCCC2=O", "cid": 36620, "name": "Compound_36620", "mw": 176.21 }, { "smiles": "C1COCCN1CC2=CC(=C(C(=O)C(=C2)CN3CCOCC3)O)CN4CCOCC4", "cid": 36621, "name": "Compound_36621", "mw": 419.52 }, { "smiles": "CC(C1=CC=CC=C1)(C2=CC=CC=C2Cl)OCC[NH+](C)C.[Cl-]", "cid": 36623, "name": "Compound_36623", "mw": 340.29 }, { "smiles": "CC(C1=CC=CC=C1)(C2=CC=CC=C2Cl)OCCN(C)C", "cid": 36624, "name": "Compound_36624", "mw": 303.83 }, { "smiles": "CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCC2=CC=C(O2)CC3=CC=CC=C3)C", "cid": 36625, "name": "Compound_36625", "mw": 338.45 }, { "smiles": "CCCC(=O)OCCCCOCC", "cid": 36627, "name": "Compound_36627", "mw": 188.27 }, { "smiles": "CCCC1=CC=C(S1)C", "cid": 36628, "name": "Compound_36628", "mw": 140.25 }, { "smiles": "CCCC(=CCC)CC", "cid": 36629, "name": "Compound_36629", "mw": 126.24 }, { "smiles": "CC1=CC2=CC3=CC=CC=C3C4=C2C5=C1C6=CC=CC=C6C=C5C=C4", "cid": 36630, "name": "Compound_36630", "mw": 316.4 }, { "smiles": "CC1=C2C=CC3=CC4=CC=CC=C4C5=C3C2=C(C=C5)C6=CC=CC=C16", "cid": 36631, "name": "Compound_36631", "mw": 316.4 }, { "smiles": "CC1=CC2=C(C=C1)N=C3C(=C2)C=CC4=CC=CC=C43", "cid": 36632, "name": "Compound_36632", "mw": 243.31 }, { "smiles": "C(CCl)N(C(=N[N+](=O)[O-])N)N=O", "cid": 36633, "name": "Compound_36633", "mw": 195.57 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.Cl", "cid": 36634, "name": "Compound_36634", "mw": 325.84 }, { "smiles": "CN(C)CC1=CC=CC2=C1C(=C)C3=CC=CC=C3CC2", "cid": 36635, "name": "Compound_36635", "mw": 263.38 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2O)C=CC5=CC=CC(=C54)C=C3", "cid": 36636, "name": "Compound_36636", "mw": 268.31 }, { "smiles": "CCOC(C1=C(C=CC=C1Cl)Cl)C(=NO)N", "cid": 36638, "name": "Compound_36638", "mw": 263.12 }, { "smiles": "CCOC(C1=CC=CC=C1Cl)C(=NO)N", "cid": 36639, "name": "Compound_36639", "mw": 228.68 }, { "smiles": "CCOC(C1=CC(=C(C=C1)Cl)Cl)C(=NO)N", "cid": 36640, "name": "Compound_36640", "mw": 263.12 }, { "smiles": "CCCOC(C1=CC=CC=C1)C(=NO)N", "cid": 36641, "name": "Compound_36641", "mw": 208.26 }, { "smiles": "CCC1CC2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)OC(CC4CCC(O4)C(C(=O)OC(CC5CCC(O5)C(C(=O)O1)C)CC)C)CC)C)CC)C", "cid": 36642, "name": "Compound_36642", "mw": 793.05 }, { "smiles": "CCC1=C(C(=C(C(=C1C)C)CC)C)C", "cid": 36643, "name": "Compound_36643", "mw": 190.33 }, { "smiles": "CC1=C(C=C(C=C1)C(C)O)C", "cid": 36644, "name": "Compound_36644", "mw": 150.22 }, { "smiles": "CCCCC(C)(CC)C(=O)O", "cid": 36646, "name": "Compound_36646", "mw": 158.24 }, { "smiles": "C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl", "cid": 36647, "name": "Compound_36647", "mw": 360.88 }, { "smiles": "C1CN=C([NH2+]1)SCC(=O)C2=CC(=C(C=C2)Cl)Cl.[Br-]", "cid": 36648, "name": "Compound_36648", "mw": 370.1 }, { "smiles": "C1CN=C(N1)SCC(=O)C2=CC(=C(C=C2)Cl)Cl", "cid": 36649, "name": "Compound_36649", "mw": 289.19 }, { "smiles": "C1=CC(=CC=C1C2=NC=CN2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NC=CN5)Cl", "cid": 36650, "name": "Compound_36650", "mw": 482.93 }, { "smiles": "C[NH2+]CC#N.OS(=O)(=O)[O-]", "cid": 36651, "name": "Compound_36651", "mw": 168.17 }, { "smiles": "CNCC#N", "cid": 36652, "name": "Compound_36652", "mw": 70.09 }, { "smiles": "C1CCC2C(C1)C(CCC2=O)O", "cid": 36653, "name": "Compound_36653", "mw": 168.24 }, { "smiles": "CCCCC1=CCC(=O)O1", "cid": 36654, "name": "Compound_36654", "mw": 140.18 }, { "smiles": "CCCCOC(=O)C1=CC=CC=C1C(=O)OC", "cid": 36655, "name": "Compound_36655", "mw": 236.27 }, { "smiles": "CCOC(=O)C1=CC=CC=C1C(=O)OC", "cid": 36656, "name": "Compound_36656", "mw": 208.21 }, { "smiles": "CCC=CCCCCCCCCCCO", "cid": 36657, "name": "Compound_36657", "mw": 212.38 }, { "smiles": "CC1=C(C2=C(N1CC=C)C=CC(=C2)OC)CC(=O)NO", "cid": 36658, "name": "Compound_36658", "mw": 274.32 }, { "smiles": "CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OC)CC(=O)NO", "cid": 36659, "name": "Compound_36659", "mw": 324.38 }, { "smiles": "CC1=C(C2=C(N1)C=CC(=C2)OC)CC(=O)NO", "cid": 36660, "name": "Compound_36660", "mw": 234.25 }, { "smiles": "C1=CC(=CC=C1C(C=O)O)Cl", "cid": 36661, "name": "Compound_36661", "mw": 170.59 }, { "smiles": "CN1CCC(C(C1)C(=O)C2=CC=C(C=C2)F)(C3=CC=C(C=C3)F)O.Cl", "cid": 36662, "name": "Compound_36662", "mw": 367.82 }, { "smiles": "CN1CCC(C(C1)C(=O)C2=CC=C(C=C2)F)(C3=CC=C(C=C3)F)O", "cid": 36663, "name": "Compound_36663", "mw": 331.36 }, { "smiles": "COC(=O)C1=CC=C(C=C1)CCl", "cid": 36664, "name": "Compound_36664", "mw": 184.62 }, { "smiles": "C1CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1.Cl", "cid": 36666, "name": "Compound_36666", "mw": 325.88 }, { "smiles": "C1CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1", "cid": 36667, "name": "Compound_36667", "mw": 289.42 }, { "smiles": "CCCCCOCCC=CC", "cid": 36668, "name": "Compound_36668", "mw": 156.27 }, { "smiles": "C1=CC=C(C=C1)NNC(=O)C(F)(F)F", "cid": 36669, "name": "Compound_36669", "mw": 204.15 }, { "smiles": "C1CCC(CC1)[NH3+].C1=CC(=CC=C1C(=O)[O-])[N+](=O)[O-]", "cid": 36670, "name": "Compound_36670", "mw": 266.3 }, { "smiles": "CCCC1CCC=C1", "cid": 36671, "name": "Compound_36671", "mw": 110.2 }, { "smiles": "C(CCO)CO.C(=O)(C(=O)O)O", "cid": 36672, "name": "Compound_36672", "mw": 180.16 }, { "smiles": "C[C@@H]1CC2C3C[C@@H](C4=CC(=O)C=CC4([C@]3(C(CC2(C1C(=O)COC(=O)C(C)(C)C)C)O)Cl)C)F", "cid": 36673, "name": "Compound_36673", "mw": 495.03 }, { "smiles": "CC1=C(C=C(C=C1)CCC2=CC(=C(C=C2)C)C)C", "cid": 36676, "name": "Compound_36676", "mw": 238.37 }, { "smiles": "C1=CC(=CN=C1)C(=O)NCCOC(=O)C2=CN=CC=C2", "cid": 36677, "name": "Compound_36677", "mw": 271.28 }, { "smiles": "C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(=O)O)Cl", "cid": 36678, "name": "Compound_36678", "mw": 281.14 }, { "smiles": "CC(C)C1=CC=C(C=C1)NC(=O)N(C)C", "cid": 36679, "name": "Compound_36679", "mw": 206.29 }, { "smiles": "C(C(C(=O)[O-])OCC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]", "cid": 36680, "name": "Compound_36680", "mw": 258.07 }, { "smiles": "C(C(C(=O)O)OCC(=O)O)C(=O)O", "cid": 36681, "name": "Compound_36681", "mw": 192.12 }, { "smiles": "CCCN(CC1CCCO1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", "cid": 36682, "name": "Compound_36682", "mw": 377.32 }, { "smiles": "CCN(CC1CCCO1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", "cid": 36683, "name": "Compound_36683", "mw": 363.29 }, { "smiles": "CC1=CC(=CC=C1)COCCO", "cid": 36684, "name": "Compound_36684", "mw": 166.22 }, { "smiles": "CC1=CC(=CC=C1)CN2CCN(CC2)C3C4=C(CCC5=CC=CC=C35)N=CC=C4", "cid": 36686, "name": "Compound_36686", "mw": 383.54 }, { "smiles": "CN(C)CCOC(=O)C1C2=C(CCC3=CC=CC=C13)N=CC=C2", "cid": 36688, "name": "Compound_36688", "mw": 310.4 }, { "smiles": "CN(C)CCOC(=O)C1(C2=C(CCC3=CC=CC=C31)N=CC=C2)O", "cid": 36690, "name": "Compound_36690", "mw": 326.4 }, { "smiles": "CN1CCCCC1COC(=O)C2(C3=C(CCC4=CC=CC=C42)N=CC=C3)O", "cid": 36691, "name": "Compound_36691", "mw": 366.46 }, { "smiles": "C1CC2=C(C=CC=[NH+]2)C(C3=CC=CC=C31)[NH3+].C(=O)(C(=O)[O-])[O-]", "cid": 36697, "name": "Compound_36697", "mw": 300.31 }, { "smiles": "C1CC2=C(C=CC=N2)C(C3=CC=CC=C31)N", "cid": 36698, "name": "Compound_36698", "mw": 210.28 }, { "smiles": "CNC(=O)C1C2=C(CCC3=CC=CC=C13)N=CC=C2", "cid": 36699, "name": "Compound_36699", "mw": 252.32 }, { "smiles": "CN1CCN(CC1)C2C3=C(CCC4=CC=CC=C24)N=CC=C3", "cid": 36700, "name": "Compound_36700", "mw": 293.41 }, { "smiles": "CC(C(=O)N(C)C)N1C(=C(C(=N1)Br)Br)Br", "cid": 36701, "name": "Compound_36701", "mw": 403.9 }, { "smiles": "C(C(=O)Cl)P(=O)(Cl)Cl", "cid": 36702, "name": "Compound_36702", "mw": 195.37 }, { "smiles": "CCOP(=O)(CC(=O)[O-])OCC.[K+]", "cid": 36703, "name": "Compound_36703", "mw": 234.23 }, { "smiles": "CCOP(=O)(CC(=O)O)OCC", "cid": 36704, "name": "Compound_36704", "mw": 196.14 }, { "smiles": "C1CCCCC2=C(CCC1)C=NN2", "cid": 36705, "name": "Compound_36705", "mw": 178.28 }, { "smiles": "CCCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)OC", "cid": 36707, "name": "Compound_36707", "mw": 454.64 }, { "smiles": "CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O.Cl", "cid": 36708, "name": "Compound_36708", "mw": 377.91 }, { "smiles": "CCC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C", "cid": 36709, "name": "Compound_36709", "mw": 326.48 }, { "smiles": "C1=CC(=C(C=C1C=NO)Cl)O", "cid": 36710, "name": "Compound_36710", "mw": 171.58 }, { "smiles": "CC(C)NCC(COC1=CC=C(C=C1)CNC(=O)C)O", "cid": 36711, "name": "Compound_36711", "mw": 280.37 }, { "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)C(Cl)(Cl)Cl", "cid": 36712, "name": "Compound_36712", "mw": 343.68 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl", "cid": 36713, "name": "Compound_36713", "mw": 387.73 }, { "smiles": "COC1=CC=C(C=C1)C(C2=CC=C(C=C2)SC)C(Cl)(Cl)Cl", "cid": 36714, "name": "Compound_36714", "mw": 361.72 }, { "smiles": "CC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)[N+](=O)[O-]", "cid": 36715, "name": "Compound_36715", "mw": 301.34 }, { "smiles": "CC(CC1=CC=C(C=C1)[N+](=O)[O-])Cl", "cid": 36716, "name": "Compound_36716", "mw": 199.64 }, { "smiles": "CCCC(CCC(=C1C(=O)CCC1=O)O)O", "cid": 36718, "name": "Compound_36718", "mw": 226.27 }, { "smiles": "C(=O)(C(F)(F)F)C(F)(F)F.O.O.O", "cid": 36719, "name": "Compound_36719", "mw": 220.06 }, { "smiles": "CCCCCCCCCCCCC(CCC)Cl", "cid": 36721, "name": "Compound_36721", "mw": 260.89 }, { "smiles": "CCCCCCC(CCCC)Cl", "cid": 36722, "name": "Compound_36722", "mw": 190.76 }, { "smiles": "CCCCCCCCC(CCCC)Cl", "cid": 36723, "name": "Compound_36723", "mw": 218.81 }, { "smiles": "CCCCCCCCCCCCC(CC)Cl", "cid": 36724, "name": "Compound_36724", "mw": 246.87 }, { "smiles": "CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2O)C=C(C=C4)Cl", "cid": 36727, "name": "Compound_36727", "mw": 342.83 }, { "smiles": "CN(C1=CC=C(C=C1)N(C)C(=O)C(Cl)Cl)C(=O)C(Cl)Cl", "cid": 36728, "name": "Compound_36728", "mw": 358.05 }, { "smiles": "CCCC(=O)NC(C(Cl)(Cl)Cl)O", "cid": 36729, "name": "Compound_36729", "mw": 234.51 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)Cl", "cid": 36730, "name": "Compound_36730", "mw": 236.7 }, { "smiles": "C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].[Cu+2]", "cid": 36732, "name": "Compound_36732", "mw": 227.66 }, { "smiles": "CCCC(=O)CNC(=O)OC1=CC(=CC(=C1)C(C)C)C", "cid": 36733, "name": "Compound_36733", "mw": 277.36 }, { "smiles": "CC1=CC=CC=C1C2(CCCCC2)OCCN(C)C", "cid": 36734, "name": "Compound_36734", "mw": 261.41 }, { "smiles": "CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(C)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC", "cid": 36736, "name": "Compound_36736", "mw": 912.06 }, { "smiles": "C1COCCN1CC2COC3=CC=CC=C3O2", "cid": 36737, "name": "Compound_36737", "mw": 235.28 }, { "smiles": "COC1=CC2=C(C=C1)C(C(SC2)C3=CC=CC=C3)(C4=CC=C(C=C4)OCC[NH+]5CCCC5)O.[Cl-]", "cid": 36738, "name": "Compound_36738", "mw": 498.09 }, { "smiles": "COC1=CC2=C(C=C1)C(C(SC2)C3=CC=CC=C3)(C4=CC=C(C=C4)OCCN5CCCC5)O", "cid": 36739, "name": "Compound_36739", "mw": 461.63 }, { "smiles": "CN(C)CCOC1(CCCCC1)C2=CC=CC=C2", "cid": 36741, "name": "Compound_36741", "mw": 247.38 }, { "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O", "cid": 36742, "name": "Compound_36742", "mw": 534.69 }, { "smiles": "CCCCCCC(CC)Cl", "cid": 36743, "name": "Compound_36743", "mw": 162.7 }, { "smiles": "CC1=COCC1", "cid": 36744, "name": "Compound_36744", "mw": 84.12 }, { "smiles": "CC(C)C1=COCC1", "cid": 36745, "name": "Compound_36745", "mw": 112.17 }, { "smiles": "CC1=C(OC2=CC=CC=C12)C(=O)NC3=CC=C(C=C3)OC", "cid": 36746, "name": "Compound_36746", "mw": 281.31 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)C(C)C.[Cl-]", "cid": 36747, "name": "Compound_36747", "mw": 299.84 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)C(C)C", "cid": 36748, "name": "Compound_36748", "mw": 263.38 }, { "smiles": "CC[NH+](CC)CC(C)(C1=CC=CC=C1)OC(=O)COC2=CC=CC=C2.[Cl-]", "cid": 36749, "name": "Compound_36749", "mw": 377.91 }, { "smiles": "CCN(CC)CC(C)(C1=CC=CC=C1)OC(=O)COC2=CC=CC=C2", "cid": 36750, "name": "Compound_36750", "mw": 341.45 }, { "smiles": "CC1=C2C=CC=CC2=C(C3=CC=CC=C13)CBr", "cid": 36751, "name": "Compound_36751", "mw": 285.18 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4N=C32)CBr", "cid": 36752, "name": "Compound_36752", "mw": 322.2 }, { "smiles": "C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OC(=O)CCC(=O)O", "cid": 36754, "name": "Compound_36754", "mw": 386.79 }, { "smiles": "CC(C)(C)NC1=NC(=NC(=N1)NC)Cl", "cid": 36755, "name": "Compound_36755", "mw": 215.69 }, { "smiles": "CC(C)NCC1CC2=C(O1)C=CC(=C2)OC", "cid": 36757, "name": "Compound_36757", "mw": 221.3 }, { "smiles": "CNCC1CC2=C(O1)C=CC(=C2)OC", "cid": 36759, "name": "Compound_36759", "mw": 193.25 }, { "smiles": "CC1=C2C(=CC=C1)CC(O2)CNC(C)C", "cid": 36761, "name": "Compound_36761", "mw": 205.3 }, { "smiles": "CCNCC1CC2=CC=CC(=C2O1)C", "cid": 36763, "name": "Compound_36763", "mw": 191.27 }, { "smiles": "CC1=C2C(=CC=C1)CC(O2)CNC", "cid": 36765, "name": "Compound_36765", "mw": 177.25 }, { "smiles": "CC1=CC2=C(C=C1)OC(C2)CNC(C)C", "cid": 36767, "name": "Compound_36767", "mw": 205.3 }, { "smiles": "CCNCC1CC2=C(O1)C=CC(=C2)C", "cid": 36769, "name": "Compound_36769", "mw": 191.27 }, { "smiles": "CC1=CC2=C(C=C1)OC(C2)CNC", "cid": 36771, "name": "Compound_36771", "mw": 177.25 }, { "smiles": "CCNCC1CC2=C(O1)C(=CC(=C2Cl)Cl)Cl", "cid": 36773, "name": "Compound_36773", "mw": 280.58 }, { "smiles": "CNCC1CC2=C(O1)C(=CC(=C2Cl)Cl)Cl", "cid": 36775, "name": "Compound_36775", "mw": 266.56 }, { "smiles": "CCNCC1CC2=C(O1)C(=CC(=C2)Cl)Cl", "cid": 36777, "name": "Compound_36777", "mw": 246.14 }, { "smiles": "CC(C)NCC1CC2=C(O1)C(=CC=C2)Cl", "cid": 36779, "name": "Compound_36779", "mw": 225.72 }, { "smiles": "CCNCC1CC2=C(O1)C(=CC=C2)Cl", "cid": 36781, "name": "Compound_36781", "mw": 211.69 }, { "smiles": "CNCC1CC2=C(O1)C(=CC=C2)Cl", "cid": 36783, "name": "Compound_36783", "mw": 197.67 }, { "smiles": "CC(C)NCC1CC2=C(O1)C=CC(=C2)Cl", "cid": 36785, "name": "Compound_36785", "mw": 225.72 }, { "smiles": "CCNCC1CC2=C(O1)C=CC(=C2)Cl", "cid": 36787, "name": "Compound_36787", "mw": 211.69 }, { "smiles": "CNCC1CC2=C(O1)C=CC(=C2)Cl", "cid": 36789, "name": "Compound_36789", "mw": 197.66 }, { "smiles": "CC(C)NCC1CC2=C(O1)C(=CC=C2)OC", "cid": 36791, "name": "Compound_36791", "mw": 221.3 }, { "smiles": "CCNCC1CC2=C(O1)C(=CC=C2)OC", "cid": 36793, "name": "Compound_36793", "mw": 207.27 }, { "smiles": "CNCC1CC2=C(O1)C(=CC=C2)OC", "cid": 36795, "name": "Compound_36795", "mw": 193.25 }, { "smiles": "CCN(CC)CCN1C(=O)C(NC1=O)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 36796, "name": "Compound_36796", "mw": 351.45 }, { "smiles": "CC(C(=O)O)O.C(C(=O)O)O", "cid": 36797, "name": "Compound_36797", "mw": 166.13 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C=CC=O", "cid": 36798, "name": "Compound_36798", "mw": 222.24 }, { "smiles": "CN1C(=C(N=C1N)O)N=O", "cid": 36799, "name": "Compound_36799", "mw": 142.12 }, { "smiles": "CC(C)C1=CC(=CC(=C1)C2=CC=CC=C2)OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4", "cid": 36800, "name": "Compound_36800", "mw": 444.47 }, { "smiles": "CCNCC1CC2=C(O1)C=CC(=C2)OC", "cid": 36802, "name": "Compound_36802", "mw": 207.27 }, { "smiles": "CNCC1CC2=C(O1)C(=CC(=C2)Cl)Cl", "cid": 36804, "name": "Compound_36804", "mw": 232.11 }, { "smiles": "CC(C)NCC1CC2=C(O1)C(=CC(=C2)Cl)Cl", "cid": 36806, "name": "Compound_36806", "mw": 260.16 }, { "smiles": "CC(C)NCC1CC2=C(O1)C(=CC(=C2Cl)Cl)Cl", "cid": 36808, "name": "Compound_36808", "mw": 294.61 }, { "smiles": "CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O", "cid": 36811, "name": "Compound_36811", "mw": 301.39 }, { "smiles": "CCCCCCCC(C)C1=CC(=C2C3=C(CCC(C3)C)C(OC2=C1)(C)C)O", "cid": 36812, "name": "Compound_36812", "mw": 370.58 }, { "smiles": "CCCC(=O)NC1=CC(=C(C=C1)OCC(C[NH2+]C(C)C)O)C(=O)C.[Cl-]", "cid": 36816, "name": "Compound_36816", "mw": 372.89 }, { "smiles": "CC1=CC=C(C=C1)N2C(=NC3=C(C2=O)C4=C(S3)CCCC4)C", "cid": 36817, "name": "Compound_36817", "mw": 310.42 }, { "smiles": "CC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1C4=CC=C(C=C4)F", "cid": 36818, "name": "Compound_36818", "mw": 314.38 }, { "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC=C(C=C2)COC)C", "cid": 36819, "name": "Compound_36819", "mw": 302.41 }, { "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)C2CCCC2", "cid": 36820, "name": "Compound_36820", "mw": 236.27 }, { "smiles": "COC(=O)C1=C(C(=CC(=C1)Cl)[N+](=O)[O-])Cl", "cid": 36821, "name": "Compound_36821", "mw": 250.04 }, { "smiles": "C1CCC2=NC=CN=C2C1", "cid": 36822, "name": "Compound_36822", "mw": 134.18 }, { "smiles": "CN1C(=O)C2=C(C1=O)SCCS2", "cid": 36823, "name": "Compound_36823", "mw": 201.27 }, { "smiles": "CCN1C(=O)C2=C(C1=O)SCCS2", "cid": 36824, "name": "Compound_36824", "mw": 215.3 }, { "smiles": "C=CCN1C(=O)C2=C(C1=O)SCCS2", "cid": 36825, "name": "Compound_36825", "mw": 227.31 }, { "smiles": "CCN(CC)CCN1C(=O)C2=C(C1=O)SCCS2", "cid": 36826, "name": "Compound_36826", "mw": 286.42 }, { "smiles": "C1CSC2=C(S1)C(=O)N(C2=O)O", "cid": 36827, "name": "Compound_36827", "mw": 203.24 }, { "smiles": "CCCCCCCCN(C)N=O", "cid": 36828, "name": "Compound_36828", "mw": 172.27 }, { "smiles": "CO[As](=O)(O)OC", "cid": 36829, "name": "Compound_36829", "mw": 170.0 }, { "smiles": "C=CC(=O)NC1=CC=C(C=C1)O", "cid": 36830, "name": "Compound_36830", "mw": 163.18 }, { "smiles": "CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(C4=CC=CC=C4)O)SC2)C(=O)O", "cid": 36831, "name": "Compound_36831", "mw": 462.51 }, { "smiles": "CCC(CC)(C#N)O", "cid": 36832, "name": "Compound_36832", "mw": 113.16 }, { "smiles": "CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].[Ca+2]", "cid": 36833, "name": "Compound_36833", "mw": 690.85 }, { "smiles": "C1CN(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F", "cid": 36834, "name": "Compound_36834", "mw": 356.75 }, { "smiles": "CC1CCC(N1C(=O)NC2=CC=CC=C2)C", "cid": 36835, "name": "Compound_36835", "mw": 218.3 }, { "smiles": "C=CCC1(C(=O)NC(=O)N(C1=O)CCC2=CC=CC=C2)CC=C", "cid": 36836, "name": "Compound_36836", "mw": 312.37 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5C4O5)C=C32", "cid": 36838, "name": "Compound_36838", "mw": 244.29 }, { "smiles": "CC[N+](CC)(CC)CCSC1=NCC[NH2+]1.[Br-].[Br-]", "cid": 36842, "name": "Compound_36842", "mw": 391.22 }, { "smiles": "CC1=CC(=CC(=C1C)C)N=NC2=CC=C(C=C2)N(C)C", "cid": 36844, "name": "Compound_36844", "mw": 267.38 }, { "smiles": "CN(C)CCC=C1C2=CC=CC=C2OCC3=C1OC4=CC=CC=C34.C(=CC(=O)O)C(=O)O", "cid": 36845, "name": "Compound_36845", "mw": 435.48 }, { "smiles": "CN(C)CCC=C1C2=CC=CC=C2OCC3=C1OC4=CC=CC=C34", "cid": 36846, "name": "Compound_36846", "mw": 319.4 }, { "smiles": "CN=C1N(C2=CC=CC=C2O1)C", "cid": 36849, "name": "Compound_36849", "mw": 162.19 }, { "smiles": "C1=CC(=CC(=C1)C(F)(F)F)C(=O)NC2=NC=C(C=C2)Cl", "cid": 36850, "name": "Compound_36850", "mw": 300.67 }, { "smiles": "C1=CC=C(C(=C1)C(=O)NC2=NC=C(C=C2)Cl)F", "cid": 36851, "name": "Compound_36851", "mw": 250.66 }, { "smiles": "COCC(=O)C1=CC2=CC=CC=C2N1", "cid": 36852, "name": "Compound_36852", "mw": 189.21 }, { "smiles": "CCCCCCCCCCCCCCCCOC(=O)CCCN", "cid": 36853, "name": "Compound_36853", "mw": 327.55 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)[I+]C2=C(C=C(C=C2)Cl)Cl.[Cl-]", "cid": 36854, "name": "Compound_36854", "mw": 454.35 }, { "smiles": "CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1.C(=CC(=O)O)C(=O)O", "cid": 36856, "name": "Compound_36856", "mw": 425.51 }, { "smiles": "C1=CC(=CC(=C1)N2C3=C(C=CC=N3)C(=N2)OCC(=O)O)C(F)(F)F", "cid": 36857, "name": "Compound_36857", "mw": 337.26 }, { "smiles": "CCOC(=O)COC1=NN(C2=C1C=CC=N2)C3=CC=CC(=C3)C(F)(F)F", "cid": 36858, "name": "Compound_36858", "mw": 365.31 }, { "smiles": "CC(=C=C)Cl", "cid": 36859, "name": "Compound_36859", "mw": 88.54 }, { "smiles": "CC(=CC(=O)OC)NC(C1=CC=CC=C1)C(=O)O", "cid": 36861, "name": "Compound_36861", "mw": 249.27 }, { "smiles": "C1=CC2=C(C=CC=C2Br)C(=C1)NCCC(=O)O", "cid": 36863, "name": "Compound_36863", "mw": 294.15 }, { "smiles": "CC(C)(C)C1=CC(=C(C(=C1)Cl)O)Cl", "cid": 36864, "name": "Compound_36864", "mw": 219.11 }, { "smiles": "C1=CC=C(C(=C1)C=NC2=CC=CC3=C2C=CN=C3)Cl", "cid": 36865, "name": "Compound_36865", "mw": 266.73 }, { "smiles": "CCN(CC)C(=O)SCC1=CC=CC=C1Cl", "cid": 36867, "name": "Compound_36867", "mw": 257.79 }, { "smiles": "CC(=O)OC(C=C)C1=CC2=C(C=C1)OCO2", "cid": 36868, "name": "Compound_36868", "mw": 220.22 }, { "smiles": "CCN[NH3+].OS(=O)(=O)[O-]", "cid": 36869, "name": "Compound_36869", "mw": 158.18 }, { "smiles": "CCCSP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl", "cid": 36870, "name": "Compound_36870", "mw": 345.25 }, { "smiles": "CCC(Cl)Br", "cid": 36872, "name": "Compound_36872", "mw": 157.44 }, { "smiles": "C1COCC[NH+]1CCOC(=O)COC2=CC=C(C=C2)Cl.[Cl-]", "cid": 36873, "name": "Compound_36873", "mw": 336.21 }, { "smiles": "C1COCCN1CCOC(=O)COC2=CC=C(C=C2)Cl", "cid": 36874, "name": "Compound_36874", "mw": 299.75 }, { "smiles": "CC[NH+](CC)CCOC(=O)COC1=CC=C(C=C1)OC.[Cl-]", "cid": 36875, "name": "Compound_36875", "mw": 317.81 }, { "smiles": "CCN(CC)CCOC(=O)COC1=CC=C(C=C1)OC", "cid": 36876, "name": "Compound_36876", "mw": 281.35 }, { "smiles": "COC1=CC=C(C=C1)OCC(=O)OCCC2C[NH2+]CCO2.[Cl-]", "cid": 36877, "name": "Compound_36877", "mw": 331.8 }, { "smiles": "COC1=CC=C(C=C1)OCC(=O)OCCC2CNCCO2", "cid": 36878, "name": "Compound_36878", "mw": 295.34 }, { "smiles": "CC(C(=NOC(=O)NC)C)SC", "cid": 36879, "name": "Compound_36879", "mw": 190.27 }, { "smiles": "CC(=NO)CSC(=S)N(C)C", "cid": 36880, "name": "Compound_36880", "mw": 192.31 }, { "smiles": "C1=CC(=O)C(=CC=C1N)[NH3+].[Cl-]", "cid": 36881, "name": "Compound_36881", "mw": 172.61 }, { "smiles": "C1=CC(=O)C(=CC=C1N)N", "cid": 36882, "name": "Compound_36882", "mw": 136.15 }, { "smiles": "CC1=CC(=CC(=C1C)NC2=CC=CC=C2C(=O)O)C34CC5CC(C3)CC(C5)C4", "cid": 36883, "name": "Compound_36883", "mw": 375.51 }, { "smiles": "CCC(C)OC[N+]1=CNC2=CC=CC=C21.C(=O)(C(=O)[O-])O", "cid": 36884, "name": "Compound_36884", "mw": 294.31 }, { "smiles": "C1=CC=C2C(=C1)N=CN2COCC[NH3+].C(=O)(C(=O)[O-])O", "cid": 36886, "name": "Compound_36886", "mw": 281.27 }, { "smiles": "C1=CC=C2C(=C1)N=CN2COCCN", "cid": 36887, "name": "Compound_36887", "mw": 191.23 }, { "smiles": "C1=CC=C2C(=C1)N=CN2COCCC[NH3+].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 36888, "name": "Compound_36888", "mw": 434.37 }, { "smiles": "C1=CC=C2C(=C1)N=CN2COCCCN", "cid": 36889, "name": "Compound_36889", "mw": 205.26 }, { "smiles": "C1=CC=C(C=C1)C[NH2+]CCOC[N+]2=CNC3=CC=CC=C32.C(=O)(C(=O)[O-])[O-]", "cid": 36890, "name": "Compound_36890", "mw": 371.39 }, { "smiles": "C[NH+](C)CCOC[N+]1=CNC2=CC=CC=C21.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 36892, "name": "Compound_36892", "mw": 399.36 }, { "smiles": "C1=CC=C2C(=C1)NC=[N+]2CCOS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-].C(=O)(C(=O)[O-])O", "cid": 36894, "name": "Compound_36894", "mw": 437.39 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)OCC[N+]3=CNC4=CC=CC=C43.[Cl-]", "cid": 36898, "name": "Compound_36898", "mw": 364.88 }, { "smiles": "CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)C3)NC5=CC=CC=C5C(=O)O", "cid": 36900, "name": "Compound_36900", "mw": 361.49 }, { "smiles": "CC(C)C1=CC(=CC(=C(C1=O)O)CN2CCOCC2)CN3CCOCC3", "cid": 36901, "name": "Compound_36901", "mw": 362.47 }, { "smiles": "C[NH+](C)CCOC(=O)COC1=CC=C(C=C1)OC.[Cl-]", "cid": 36902, "name": "Compound_36902", "mw": 289.76 }, { "smiles": "CN(C)CCOC(=O)COC1=CC=C(C=C1)OC", "cid": 36903, "name": "Compound_36903", "mw": 253.3 }, { "smiles": "C1=CC(=C(C(=C1S(=O)(=O)Cl)Cl)Cl)Cl", "cid": 36904, "name": "Compound_36904", "mw": 279.96 }, { "smiles": "CC(CC1=CNC2=C1C=C(C=C2)OC)[NH3+].[Cl-]", "cid": 36905, "name": "Compound_36905", "mw": 240.73 }, { "smiles": "CC(CC1=CNC2=C1C=C(C=C2)OC)N", "cid": 36906, "name": "Compound_36906", "mw": 204.27 }, { "smiles": "C[NH+](CCCCl)CCCCl.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 36907, "name": "Compound_36907", "mw": 413.21 }, { "smiles": "CN(CCCCl)CCCCl", "cid": 36908, "name": "Compound_36908", "mw": 184.11 }, { "smiles": "COC(CN1CCN(CC1)CC(C(C2=CC=CC=C2)OC)O)C3=CC=CC=C3.Cl.Cl", "cid": 36909, "name": "Compound_36909", "mw": 457.44 }, { "smiles": "COC(CN1CCN(CC1)CC(C(C2=CC=CC=C2)OC)O)C3=CC=CC=C3", "cid": 36910, "name": "Compound_36910", "mw": 384.52 }, { "smiles": "CC1=CC(=CC(=C1[N+](=O)[O-])C)N", "cid": 36911, "name": "Compound_36911", "mw": 166.18 }, { "smiles": "CC1CC2CN(CC(C1N3CCCC3)C2O)C", "cid": 36912, "name": "Compound_36912", "mw": 238.37 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl", "cid": 36916, "name": "Compound_36916", "mw": 569.12 }, { "smiles": "C1=CC(=C(C(=O)C=C1)O)O", "cid": 36917, "name": "Compound_36917", "mw": 138.12 }, { "smiles": "C1C=CC=C2C1=C3C(=NC4=CC=CC=C43)C=C2", "cid": 36918, "name": "Compound_36918", "mw": 217.27 }, { "smiles": "COP(=O)(OC)OC1=C(CC2C1C=C2)Cl", "cid": 36919, "name": "Compound_36919", "mw": 250.62 }, { "smiles": "CC(C)(C)NCC(COC1=CC=CC2=C1SCCC2)O", "cid": 36920, "name": "Compound_36920", "mw": 295.45 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CSC=C3)C(=O)O)C(=O)O)C", "cid": 36921, "name": "Compound_36921", "mw": 384.44 }, { "smiles": "CC(C)CNC1=C2CCCCC2=NC3=CC=CC=C31", "cid": 36923, "name": "Compound_36923", "mw": 254.38 }, { "smiles": "CC1=CC2=C(C=C1)N=C3CCCCC3=C2NC", "cid": 36924, "name": "Compound_36924", "mw": 226.32 }, { "smiles": "CCNC1=C2CCCCC2=NC3=C1C=C(C=C3)C", "cid": 36925, "name": "Compound_36925", "mw": 240.35 }, { "smiles": "CCCCNC1=C2CCCCC2=NC3=C1C=C(C=C3)C", "cid": 36926, "name": "Compound_36926", "mw": 268.4 }, { "smiles": "CC1=CC2=C(C=C1)N=C3CCCCC3=C2NCC(C)C", "cid": 36927, "name": "Compound_36927", "mw": 268.4 }, { "smiles": "CCCCNC1=C2CCCCC2=NC3=C1C=C(C=C3)Cl", "cid": 36928, "name": "Compound_36928", "mw": 288.82 }, { "smiles": "CC(C)C[NH2+]C1=C2CCCCC2=NC3=C1C=C(C=C3)Cl.[Cl-]", "cid": 36929, "name": "Compound_36929", "mw": 325.28 }, { "smiles": "CC(C)CNC1=C2CCCCC2=NC3=C1C=C(C=C3)Cl", "cid": 36930, "name": "Compound_36930", "mw": 288.82 }, { "smiles": "CCCCNC1=C2CCCCC2=NC3=C1C=C(C=C3)Br", "cid": 36931, "name": "Compound_36931", "mw": 333.27 }, { "smiles": "CC(C)C[NH2+]C1=C2CCCCC2=NC3=C1C=C(C=C3)Br.[Cl-]", "cid": 36932, "name": "Compound_36932", "mw": 369.73 }, { "smiles": "CC(C)CNC1=C2CCCCC2=NC3=C1C=C(C=C3)Br", "cid": 36933, "name": "Compound_36933", "mw": 333.27 }, { "smiles": "C1=CC(=C(C2=C1OC3=CC(=C(C=C3O2)Cl)Cl)Cl)Cl", "cid": 36934, "name": "Compound_36934", "mw": 321.97 }, { "smiles": "C=C=CC(Cl)(Cl)Cl", "cid": 36935, "name": "Compound_36935", "mw": 157.43 }, { "smiles": "C1CC=CC(C1)CBr", "cid": 36936, "name": "Compound_36936", "mw": 175.07 }, { "smiles": "C1CNCC2=CC(=C(C=C21)O)O", "cid": 36937, "name": "Compound_36937", "mw": 165.19 }, { "smiles": "C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Cu+2]", "cid": 36938, "name": "Compound_36938", "mw": 252.67 }, { "smiles": "C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Ni+2]", "cid": 36939, "name": "Compound_36939", "mw": 247.82 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)O", "cid": 36941, "name": "Compound_36941", "mw": 277.3 }, { "smiles": "CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)C", "cid": 36943, "name": "Compound_36943", "mw": 259.26 }, { "smiles": "CC(C(C1=CC=CC=C1)O)C(C(F)(F)F)(C(F)(F)F)O", "cid": 36944, "name": "Compound_36944", "mw": 302.21 }, { "smiles": "CCCCCC(C=O)C(C(F)(F)F)(C(F)(F)F)O", "cid": 36945, "name": "Compound_36945", "mw": 280.21 }, { "smiles": "CC(=CC(=O)CC(C(F)(F)F)(C(F)(F)Cl)O)C", "cid": 36946, "name": "Compound_36946", "mw": 280.62 }, { "smiles": "C1CCCCC[C@@H]([C@@H](CCCC1)C(C(F)(F)F)(C(F)(F)F)O)O", "cid": 36947, "name": "Compound_36947", "mw": 350.34 }, { "smiles": "C1CC2=CC=CC=C2C(C1C(C(F)(F)F)(C(F)(F)F)O)O", "cid": 36948, "name": "Compound_36948", "mw": 314.22 }, { "smiles": "CC(C)(C)C(CC(C(F)(F)F)(C(F)(F)F)O)O", "cid": 36949, "name": "Compound_36949", "mw": 268.2 }, { "smiles": "CC(=CC(CC(C(F)(F)F)(C(F)(F)Cl)O)O)C", "cid": 36950, "name": "Compound_36950", "mw": 282.64 }, { "smiles": "CC(=CC(CC(C(F)(F)F)(C(F)(F)F)O)O)C", "cid": 36951, "name": "Compound_36951", "mw": 266.18 }, { "smiles": "C1=CC=C(C=C1)C(CC(C(F)(F)F)(C(F)(F)F)O)O", "cid": 36952, "name": "Compound_36952", "mw": 288.19 }, { "smiles": "C1=CC(=CC(=C1)Cl)C(CC(C(F)(F)F)(C(F)(F)F)O)O", "cid": 36953, "name": "Compound_36953", "mw": 322.63 }, { "smiles": "C1=CC(=CC(=C1)C(F)(F)F)C(CC(C(F)(F)F)(C(F)(F)F)O)O", "cid": 36954, "name": "Compound_36954", "mw": 356.18 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(CC(C(F)(F)F)(C(F)(F)F)O)O", "cid": 36955, "name": "Compound_36955", "mw": 333.18 }, { "smiles": "C1=CSC(=C1)C(CC(C(F)(F)F)(C(F)(F)F)O)O", "cid": 36956, "name": "Compound_36956", "mw": 294.22 }, { "smiles": "CC(C(C1=CC=CC=C1)O)C(C(F)(F)Cl)(C(F)(F)Cl)O", "cid": 36957, "name": "Compound_36957", "mw": 335.12 }, { "smiles": "CCC(C(C1=CC=CC=C1)O)C(C(F)(F)F)(C(F)(F)F)O", "cid": 36958, "name": "Compound_36958", "mw": 316.24 }, { "smiles": "CCCCCCCCC(CO)C(C(F)(F)F)(C(F)(F)F)O", "cid": 36959, "name": "Compound_36959", "mw": 324.3 }, { "smiles": "CC(C(C1=CC=C(C=C1)Cl)O)C(C(F)(F)F)(C(F)(F)F)O", "cid": 36960, "name": "Compound_36960", "mw": 336.66 }, { "smiles": "CCC(C(C1=CC=C(C=C1)Cl)O)C(C(F)(F)F)(C(F)(F)F)O", "cid": 36961, "name": "Compound_36961", "mw": 350.69 }, { "smiles": "CC(C(C1=CC=C(C=C1)F)O)C(C(F)(F)F)(C(F)(F)F)O", "cid": 36962, "name": "Compound_36962", "mw": 320.2 }, { "smiles": "CCC(C(C1=CC=C(C=C1)F)O)C(C(F)(F)F)(C(F)(F)F)O", "cid": 36963, "name": "Compound_36963", "mw": 334.23 }, { "smiles": "CC(C(C1=CC=C(C=C1)Br)O)C(C(F)(F)F)(C(F)(F)F)O", "cid": 36964, "name": "Compound_36964", "mw": 381.11 }, { "smiles": "CC(C(C1=CC=C(C=C1)OC)O)C(C(F)(F)F)(C(F)(F)F)O", "cid": 36965, "name": "Compound_36965", "mw": 332.24 }, { "smiles": "C1=CC=C(C=C1)C=CC(CC(C(F)(F)F)(C(F)(F)F)O)O", "cid": 36966, "name": "Compound_36966", "mw": 314.22 }, { "smiles": "C1=COC(=C1)C(CC(C(F)(F)Cl)(C(F)(F)Cl)O)O", "cid": 36967, "name": "Compound_36967", "mw": 311.06 }, { "smiles": "C1=CSC(=C1)C(CC(C(F)(F)Cl)(C(F)(F)Cl)O)O", "cid": 36968, "name": "Compound_36968", "mw": 327.13 }, { "smiles": "CC(C(C1=CC=CS1)O)C(C(F)(F)F)(C(F)(F)F)O", "cid": 36969, "name": "Compound_36969", "mw": 308.24 }, { "smiles": "CCC(C(C1=CC=CS1)O)C(C(F)(F)F)(C(F)(F)F)O", "cid": 36970, "name": "Compound_36970", "mw": 322.27 }, { "smiles": "C1C2CC3(CC1CC(C2)(C3)Cl)C(=O)O", "cid": 36971, "name": "Compound_36971", "mw": 214.69 }, { "smiles": "C1=CC=C(C(=C1)C2=CC(=CC=C2)[N+](=O)[O-])N", "cid": 36972, "name": "Compound_36972", "mw": 214.22 }, { "smiles": "CC1=C(C=CC(=C1)Cl)N=CN(C)CSC.Cl", "cid": 36973, "name": "Compound_36973", "mw": 279.24 }, { "smiles": "CC1=C(C=CC(=C1)Cl)N=CN(C)CSC", "cid": 36974, "name": "Compound_36974", "mw": 242.77 }, { "smiles": "CC(C)(C)NCC(C1=CC(=C(C=C1)O)NC(=O)N)O.Cl", "cid": 36975, "name": "Compound_36975", "mw": 303.79 }, { "smiles": "CC(C)(C)NCC(C1=CC(=C(C=C1)O)NC(=O)N)O", "cid": 36976, "name": "Compound_36976", "mw": 267.33 }, { "smiles": "CC1=CC(=C(C(=C1)C)C2(OC[C@H](O2)COC(=O)N)C)C", "cid": 36977, "name": "Compound_36977", "mw": 279.34 }, { "smiles": "C1=NC(=C(N1)C(=O)N)N.C(C(C(=O)O)NC(=O)N)C(=O)O", "cid": 36978, "name": "Compound_36978", "mw": 302.25 }, { "smiles": "CC1=CC(=C(C(=C1O)C)OC)C", "cid": 36979, "name": "Compound_36979", "mw": 166.22 }, { "smiles": "C1=CC=C(C=C1)C2=C(C=CC(=C2)Cl)Cl", "cid": 36980, "name": "Compound_36980", "mw": 223.1 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl", "cid": 36981, "name": "Compound_36981", "mw": 223.1 }, { "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)Cl", "cid": 36982, "name": "Compound_36982", "mw": 223.1 }, { "smiles": "CN[C@H]1CC2=C(C=C(C=C2)F)[C@H](O1)C3=CC=CC=C3", "cid": 36983, "name": "Compound_36983", "mw": 257.31 }, { "smiles": "CCCC(C)C1=CC(=CC=C1)OC(=O)NCO", "cid": 36984, "name": "Compound_36984", "mw": 237.3 }, { "smiles": "CCCCCC1=CC=C(C=C1)C2=NC=C(C=N2)C3=CC=C(C=C3)OCCCCC", "cid": 36985, "name": "Compound_36985", "mw": 388.56 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)C(SCC(=O)O)SCC(=O)O", "cid": 36986, "name": "Compound_36986", "mw": 316.36 }, { "smiles": "C(CCS(=O)[O-])CSSCCCCS(=O)[O-].[Na+].[Na+]", "cid": 36987, "name": "Compound_36987", "mw": 350.46 }, { "smiles": "C(CCS(=O)O)CSSCCCCS(=O)O", "cid": 36988, "name": "Compound_36988", "mw": 306.5 }, { "smiles": "C1=CC=C(C=C1)SCCNCCC(C2=CC=C(C=C2)O)O", "cid": 36989, "name": "Compound_36989", "mw": 303.43 }, { "smiles": "CC(CSC1=CC=CC=C1)[NH2+]C(C)C(C2=CC=C(C=C2)O)O.[Cl-]", "cid": 36990, "name": "Compound_36990", "mw": 353.92 }, { "smiles": "CC(CSC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O", "cid": 36991, "name": "Compound_36991", "mw": 317.45 }, { "smiles": "C1=CC=C(C=C1)SCCC[NH2+]CCC(C2=CC=C(C=C2)O)O.[Cl-]", "cid": 36992, "name": "Compound_36992", "mw": 353.91 }, { "smiles": "C1=CC=C(C=C1)SCCCNCCC(C2=CC=C(C=C2)O)O", "cid": 36993, "name": "Compound_36993", "mw": 317.45 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)C[NH+](C)C.[Cl-]", "cid": 36994, "name": "Compound_36994", "mw": 330.86 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)CN(C)C", "cid": 36995, "name": "Compound_36995", "mw": 294.4 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)C[NH+]4CCCCC4.[Cl-]", "cid": 36996, "name": "Compound_36996", "mw": 370.92 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)CN4CCCCC4", "cid": 36997, "name": "Compound_36997", "mw": 334.46 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)CC[NH+](C)C.[Cl-]", "cid": 36998, "name": "Compound_36998", "mw": 344.89 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)CCN(C)C", "cid": 36999, "name": "Compound_36999", "mw": 308.43 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)CC[NH+]4CCCCC4.[Cl-]", "cid": 37000, "name": "Compound_37000", "mw": 384.95 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)CCN4CCCCC4", "cid": 37001, "name": "Compound_37001", "mw": 348.49 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)CC[NH+]4CCOCC4.[Cl-]", "cid": 37002, "name": "Compound_37002", "mw": 386.92 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)CCN4CCOCC4", "cid": 37003, "name": "Compound_37003", "mw": 350.46 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)OCCN(C)C", "cid": 37005, "name": "Compound_37005", "mw": 324.42 }, { "smiles": "CC[NH+](CC)CCOC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)C.[Cl-]", "cid": 37006, "name": "Compound_37006", "mw": 388.94 }, { "smiles": "CCN(CC)CCOC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)C", "cid": 37007, "name": "Compound_37007", "mw": 352.48 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)OCCC4CCCC[NH2+]4.C(=O)(C(=O)[O-])O", "cid": 37008, "name": "Compound_37008", "mw": 454.52 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)OCCC4CCCCN4", "cid": 37009, "name": "Compound_37009", "mw": 364.49 }, { "smiles": "CC[NH+](CC)CCCOC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)C.C(=O)(C(=O)[O-])O", "cid": 37010, "name": "Compound_37010", "mw": 456.54 }, { "smiles": "CCN(CC)CCCOC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)C", "cid": 37011, "name": "Compound_37011", "mw": 366.51 }, { "smiles": "C1=CC=C(C=C1)SCC[NH3+].[Cl-]", "cid": 37012, "name": "Compound_37012", "mw": 189.71 }, { "smiles": "C1=CC=C(C=C1)SCCN", "cid": 37013, "name": "Compound_37013", "mw": 153.25 }, { "smiles": "C1CCC(CC1)[NH3+].C(=O)[O-]", "cid": 37014, "name": "Compound_37014", "mw": 145.2 }, { "smiles": "CCCCNC1=C2C=NN(C2=NC=C1C(=O)OCC)CC", "cid": 37015, "name": "Compound_37015", "mw": 290.37 }, { "smiles": "C1CN(C(=O)N1C2=NC=C(S2)[N+](=O)[O-])N=O", "cid": 37016, "name": "Compound_37016", "mw": 243.2 }, { "smiles": "C(Cl)(Br)I", "cid": 37017, "name": "Compound_37017", "mw": 255.28 }, { "smiles": "C1CC(OC1=O)(C#N)C2=CC=C(C=C2)Cl", "cid": 37019, "name": "Compound_37019", "mw": 221.64 }, { "smiles": "C1CC(OC1=O)(C2=CC=C(C=C2)Cl)C(=O)N", "cid": 37020, "name": "Compound_37020", "mw": 239.66 }, { "smiles": "CCN(CC)C(=O)C1(CCC(=O)O1)C2=CC=C(C=C2)Cl", "cid": 37021, "name": "Compound_37021", "mw": 295.77 }, { "smiles": "C1CCC(CC1)NC(=O)C2(CCC(=O)O2)C3=CC=C(C=C3)Cl", "cid": 37022, "name": "Compound_37022", "mw": 321.8 }, { "smiles": "C1CC(OC1=O)(C2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3", "cid": 37023, "name": "Compound_37023", "mw": 315.76 }, { "smiles": "C(C(Cl)Cl)(C(C(Cl)Cl)(Cl)Cl)Cl", "cid": 37024, "name": "Compound_37024", "mw": 299.24 }, { "smiles": "C[S-].C[S-].[Pb+2]", "cid": 37025, "name": "Compound_37025", "mw": 301.4 }, { "smiles": "C1=CC=C(C=C1)CC(=O)NC(C2=CC=CC=C2)C(=O)O", "cid": 37026, "name": "Compound_37026", "mw": 269.3 }, { "smiles": "C(C(C(F)F)(F)F)(OC(F)F)F", "cid": 37027, "name": "Compound_37027", "mw": 200.05 }, { "smiles": "CN(C)CCCC1(CCCCC2=CC=CC=C21)O", "cid": 37030, "name": "Compound_37030", "mw": 247.38 }, { "smiles": "CC(=O)NC1CCCCC2=CC=CC=C12", "cid": 37031, "name": "Compound_37031", "mw": 203.29 }, { "smiles": "C[NH+](C)C1CCC2=C(C1)C=CC(=C2O)O.[Br-]", "cid": 37032, "name": "Compound_37032", "mw": 288.19 }, { "smiles": "CN(C)C1CCC2=C(C1)C=CC(=C2O)O", "cid": 37033, "name": "Compound_37033", "mw": 207.27 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "cid": 37034, "name": "Compound_37034", "mw": 360.88 }, { "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "cid": 37035, "name": "Compound_37035", "mw": 360.88 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "cid": 37036, "name": "Compound_37036", "mw": 395.33 }, { "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 37037, "name": "Compound_37037", "mw": 395.33 }, { "smiles": "CC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC(=O)C)OC(=O)C)OC(=O)C", "cid": 37038, "name": "Compound_37038", "mw": 704.81 }, { "smiles": "CCCCOCCCOCC(C)O", "cid": 37039, "name": "Compound_37039", "mw": 190.28 }, { "smiles": "C1CC(CCC1Br)Br", "cid": 37040, "name": "Compound_37040", "mw": 241.95 }, { "smiles": "CC(=O)N(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C(=O)C", "cid": 37041, "name": "Compound_37041", "mw": 324.38 }, { "smiles": "CC1=CC=C(C=C1)C(C(C)[NH3+])O.[Cl-]", "cid": 37043, "name": "Compound_37043", "mw": 201.7 }, { "smiles": "CC1=CC=C(C=C1)C(C(C)N)O", "cid": 37044, "name": "Compound_37044", "mw": 165.24 }, { "smiles": "CCCCCCN(C(=N[N+](=O)[O-])N)N=O", "cid": 37045, "name": "Compound_37045", "mw": 217.23 }, { "smiles": "C1=CC=C(C=C1)CCN(C(=N[N+](=O)[O-])N)N=O", "cid": 37046, "name": "Compound_37046", "mw": 237.22 }, { "smiles": "CCCN=C(N)N[N+](=O)[O-]", "cid": 37047, "name": "Compound_37047", "mw": 146.15 }, { "smiles": "CC1=CC(=C(C(=C1OC)C)CC2=NCCN2)OC", "cid": 37048, "name": "Compound_37048", "mw": 248.33 }, { "smiles": "CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)C(=O)C", "cid": 37049, "name": "Compound_37049", "mw": 342.48 }, { "smiles": "CC(=O)NCC1=CC=C(C=C1)OC", "cid": 37050, "name": "Compound_37050", "mw": 179.22 }, { "smiles": "CCOC(=O)N(C1=CC=CC=C1)C(=O)N", "cid": 37051, "name": "Compound_37051", "mw": 208.22 }, { "smiles": "CCC(C(C1=CC=C(C=C1)C)O)[NH3+].[Cl-]", "cid": 37052, "name": "Compound_37052", "mw": 215.72 }, { "smiles": "CCC(C(C1=CC=C(C=C1)C)O)N", "cid": 37053, "name": "Compound_37053", "mw": 179.26 }, { "smiles": "COC(=O)C1=C(C=C(C=C1)Cl)Cl", "cid": 37055, "name": "Compound_37055", "mw": 205.04 }, { "smiles": "CCC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C7CCC(=O)N7", "cid": 37056, "name": "Compound_37056", "mw": 1101.28 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2C(=O)O)NC3=CC=CC=C3", "cid": 37057, "name": "Compound_37057", "mw": 332.36 }, { "smiles": "CCCCC[C@@H](C=C[C@H]1[C@@H](CC2C1CC(=CCCCC(=O)O)O2)O)O", "cid": 37058, "name": "Compound_37058", "mw": 352.47 }, { "smiles": "C1C(SC(S1)C2=CC=CC=C2)CBr", "cid": 37059, "name": "Compound_37059", "mw": 275.24 }, { "smiles": "CC(C)NCC(COC1=CC=C(C=C1)CCNC(=O)C)O", "cid": 37060, "name": "Compound_37060", "mw": 294.4 }, { "smiles": "C[C@@H]1C[C@H]2C3CC(C4=CC(=O)C=CC4([C@]3([C@H](CC2([C@]1(C(=O)CO)O)C)O)F)C)(F)F", "cid": 37061, "name": "Compound_37061", "mw": 428.45 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)OCC(=O)N[C@@H](CC(=O)O)C(=O)O", "cid": 37062, "name": "Compound_37062", "mw": 336.13 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)CNCC2=CC(=C(C(=C2)OC)OC)OC", "cid": 37063, "name": "Compound_37063", "mw": 377.44 }, { "smiles": "CCCCC=CCCCCCCCCO", "cid": 37064, "name": "Compound_37064", "mw": 212.38 }, { "smiles": "CCC=CCCOC(=O)CC(C)C", "cid": 37065, "name": "Compound_37065", "mw": 184.28 }, { "smiles": "CC(C)CC=C(C=O)C(C)C", "cid": 37066, "name": "Compound_37066", "mw": 154.25 }, { "smiles": "C[NH+](C)CCOC(=O)COC1=CC=CC=C1OC.[Cl-]", "cid": 37067, "name": "Compound_37067", "mw": 289.76 }, { "smiles": "CN(C)CCOC(=O)COC1=CC=CC=C1OC", "cid": 37068, "name": "Compound_37068", "mw": 253.3 }, { "smiles": "CC[NH+](CC)CCOC(=O)COC1=CC=CC=C1OC.[Cl-]", "cid": 37069, "name": "Compound_37069", "mw": 317.81 }, { "smiles": "CCN(CC)CCOC(=O)COC1=CC=CC=C1OC", "cid": 37070, "name": "Compound_37070", "mw": 281.35 }, { "smiles": "COC1=CC=CC=C1OCC(=O)OCCC2C[NH2+]CCO2.[Cl-]", "cid": 37071, "name": "Compound_37071", "mw": 331.8 }, { "smiles": "COC1=CC=CC=C1OCC(=O)OCCC2CNCCO2", "cid": 37072, "name": "Compound_37072", "mw": 295.34 }, { "smiles": "C[NH+](C)CCOC(=O)COC1=CC=CC(=C1)OC.[Cl-]", "cid": 37073, "name": "Compound_37073", "mw": 289.76 }, { "smiles": "CN(C)CCOC(=O)COC1=CC=CC(=C1)OC", "cid": 37074, "name": "Compound_37074", "mw": 253.3 }, { "smiles": "CC[NH+](CC)CCOC(=O)COC1=CC=CC(=C1)OC.[Cl-]", "cid": 37075, "name": "Compound_37075", "mw": 317.81 }, { "smiles": "CCN(CC)CCOC(=O)COC1=CC=CC(=C1)OC", "cid": 37076, "name": "Compound_37076", "mw": 281.35 }, { "smiles": "COC1=CC(=CC=C1)OCC(=O)OCCC2C[NH2+]CCO2.[Cl-]", "cid": 37077, "name": "Compound_37077", "mw": 331.8 }, { "smiles": "COC1=CC(=CC=C1)OCC(=O)OCCC2CNCCO2", "cid": 37078, "name": "Compound_37078", "mw": 295.34 }, { "smiles": "CCCCCCNC", "cid": 37079, "name": "Compound_37079", "mw": 115.22 }, { "smiles": "CC1=C2C=CC3=C(C4=CC=CC=C4C(=C3C2=CC=C1)C)C", "cid": 37081, "name": "Compound_37081", "mw": 270.38 }, { "smiles": "CC1=C2C=C3C(=C(C2=CC=C1)C)C=CC4=CC=CC=C43", "cid": 37082, "name": "Compound_37082", "mw": 256.35 }, { "smiles": "CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)OC(=O)C)CCC4=CC(=NO)CC[C@H]34", "cid": 37083, "name": "Compound_37083", "mw": 369.51 }, { "smiles": "CC(=O)CCCCC(C)(C)CCCC=C", "cid": 37084, "name": "Compound_37084", "mw": 210.36 }, { "smiles": "CCOC(=O)CCCCCCC=C", "cid": 37085, "name": "Compound_37085", "mw": 184.28 }, { "smiles": "CC(=COC)C1CC1", "cid": 37086, "name": "Compound_37086", "mw": 112.17 }, { "smiles": "CC(COC1=CC=CC=C1)N", "cid": 37087, "name": "Compound_37087", "mw": 151.21 }, { "smiles": "C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)OC.[I-]", "cid": 37088, "name": "Compound_37088", "mw": 388.25 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)O", "cid": 37091, "name": "Compound_37091", "mw": 496.21 }, { "smiles": "C(C(=O)[O-])OCC(=O)[O-].[Na+].[Na+]", "cid": 37092, "name": "Compound_37092", "mw": 178.05 }, { "smiles": "C[C@@H](C1=CC=CC=C1)NC(=O)CC2=CC=C(C=C2)S(=O)(=O)NC3=NC=C(C=N3)CC(C)C", "cid": 37093, "name": "Compound_37093", "mw": 452.58 }, { "smiles": "C[C@H](C1=CC=CC=C1)NC(=O)CC2=CC=C(C=C2)S(=O)(=O)NC3=NC=C(C=N3)CC(C)C", "cid": 37094, "name": "Compound_37094", "mw": 452.58 }, { "smiles": "CCC(C1=CC=C(C=C1)OC)C(C2=CC=C(C=C2)OC)(C3=CC=C(C=C3)OCCN4CCCC4)O", "cid": 37095, "name": "Compound_37095", "mw": 475.63 }, { "smiles": "CC1=C(C=CC(=C1)[NH2+]C)O.CC1=C(C=CC(=C1)[NH2+]C)O.[O-]S(=O)(=O)[O-]", "cid": 37096, "name": "Compound_37096", "mw": 372.44 }, { "smiles": "CC1=C(C=CC(=C1)NC)O", "cid": 37097, "name": "Compound_37097", "mw": 137.18 }, { "smiles": "CCCCCCCCCCCCCCCCOC(=O)C(C)O", "cid": 37098, "name": "Compound_37098", "mw": 314.51 }, { "smiles": "C1C2=CC=CC=C2CC3=C1C4=CC=CC=C4C5=CC=CC=C35", "cid": 37099, "name": "Compound_37099", "mw": 280.37 }, { "smiles": "CC1=C2CCC3=CC=CC=C3C2=C(C4=CC=CC=C14)C", "cid": 37100, "name": "Compound_37100", "mw": 258.36 }, { "smiles": "C1CC2=C3C(=C4CCCC5=C4C6=C(C=C5)C=CC(=C36)C=C2)C1", "cid": 37101, "name": "Compound_37101", "mw": 282.39 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2CO", "cid": 37102, "name": "Compound_37102", "mw": 255.32 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NNC(=O)C2=CC=NC=C2", "cid": 37105, "name": "Compound_37105", "mw": 334.36 }, { "smiles": "CCCCOC1=C(C=C(C=C1)C(=O)OCC[NH+](CC)CC)N.[Cl-]", "cid": 37106, "name": "Compound_37106", "mw": 344.88 }, { "smiles": "C1=CC=C(C=C1)OC(=O)NC2=CC(=CC=C2)[N+](=O)[O-]", "cid": 37107, "name": "Compound_37107", "mw": 258.23 }, { "smiles": "CN(C)C1=CC(=O)C2=C(O1)C=CC3=CC=CC=C32", "cid": 37108, "name": "Compound_37108", "mw": 239.27 }, { "smiles": "CCC1CCC1O", "cid": 37109, "name": "Compound_37109", "mw": 100.16 }, { "smiles": "C1C[N+]2=CC=CC=C2CC[N+]3=CC=CC=C31.[Br-].[Br-]", "cid": 37111, "name": "Compound_37111", "mw": 372.1 }, { "smiles": "C1=CSC(=N1)NC(C(Cl)(Cl)Cl)O", "cid": 37113, "name": "Compound_37113", "mw": 247.53 }, { "smiles": "CP(=O)(C)CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", "cid": 37114, "name": "Compound_37114", "mw": 360.78 }, { "smiles": "C[Si]1(O[Si](O[Si]2(CCCCC2)O[Si](O1)(C)C)(C)C)C", "cid": 37115, "name": "Compound_37115", "mw": 336.69 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=C(C4=C1C5=CC=CC=C5C=C4)C", "cid": 37116, "name": "Compound_37116", "mw": 306.41 }, { "smiles": "CC1=C(C=C(O1)COC)C(=O)OC", "cid": 37117, "name": "Compound_37117", "mw": 184.19 }, { "smiles": "C1=CC=C(C=C1)C(=O)NCCCC(=O)O", "cid": 37118, "name": "Compound_37118", "mw": 207.23 }, { "smiles": "CCC(C1=CC=CC=C1)NC2=NCCO2", "cid": 37119, "name": "Compound_37119", "mw": 204.27 }, { "smiles": "CC1=CC=C(C=C1)C(=O)NP(=O)(N2CC2)N3CC3", "cid": 37120, "name": "Compound_37120", "mw": 265.25 }, { "smiles": "CC(C1=CC=CC=C1)NC2=NCCO2", "cid": 37121, "name": "Compound_37121", "mw": 190.25 }, { "smiles": "C1CC1C(C2=CC=CC=C2)NC3=NCCO3", "cid": 37122, "name": "Compound_37122", "mw": 216.28 }, { "smiles": "C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F", "cid": 37123, "name": "Compound_37123", "mw": 310.69 }, { "smiles": "CCOC(C1=CC=CC=C1)C(=NC2CCCCC2)N", "cid": 37124, "name": "Compound_37124", "mw": 260.38 }, { "smiles": "CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC", "cid": 37125, "name": "Compound_37125", "mw": 322.46 }, { "smiles": "CN(CCC(=O)O)C(=N)N", "cid": 37126, "name": "Compound_37126", "mw": 145.16 }, { "smiles": "CCOC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 37127, "name": "Compound_37127", "mw": 255.19 }, { "smiles": "C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1CCC3=O)C)O)C(=C)C(=O)O2", "cid": 37128, "name": "Compound_37128", "mw": 264.32 }, { "smiles": "CCC1=CC(=C(C=C1)OCC(=O)O)NC(=O)C2=CC(=C(C=C2)Cl)Cl", "cid": 37129, "name": "Compound_37129", "mw": 368.22 }, { "smiles": "C1=CC=C(C(=C1)NC(=O)C2=CC(=CC(=C2)Cl)Cl)OCC(=O)O", "cid": 37130, "name": "Compound_37130", "mw": 340.16 }, { "smiles": "CC(C)(C)C1=CC(=C(C=C1)OCC(=O)O)NC(=O)C2=CC=CC=C2", "cid": 37131, "name": "Compound_37131", "mw": 327.38 }, { "smiles": "B(OCCN(CC)CC)(OCCN(CC)CC)OCCN(CC)CC", "cid": 37132, "name": "Compound_37132", "mw": 359.36 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C=C(C(F)(F)F)C(F)(F)F", "cid": 37133, "name": "Compound_37133", "mw": 313.15 }, { "smiles": "C1=CC=C(C=C1)C(=O)C=C(C(F)(F)Cl)C(F)(F)Cl", "cid": 37134, "name": "Compound_37134", "mw": 301.07 }, { "smiles": "C1=CC=C(C(=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F)[N+](=O)[O-]", "cid": 37135, "name": "Compound_37135", "mw": 313.15 }, { "smiles": "C1=CC(=CC=C1C(=O)C=C(C(F)(F)F)C(F)(F)F)[N+](=O)[O-]", "cid": 37136, "name": "Compound_37136", "mw": 313.15 }, { "smiles": "C1=CC(=C(C=C1C(=O)C=C(C(F)(F)F)C(F)(F)F)[N+](=O)[O-])Cl", "cid": 37137, "name": "Compound_37137", "mw": 347.6 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)C=C(C(F)(F)F)C(F)(F)F", "cid": 37138, "name": "Compound_37138", "mw": 358.23 }, { "smiles": "C1=CC(=CC=C1C(=O)C=C(C(F)(F)F)C(F)(F)F)Cl", "cid": 37139, "name": "Compound_37139", "mw": 302.6 }, { "smiles": "C1=CC(=CC=C1C(=O)C=C(C(F)(F)F)C(F)(F)F)F", "cid": 37140, "name": "Compound_37140", "mw": 286.15 }, { "smiles": "COC1=C(C=C(C=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F)F", "cid": 37141, "name": "Compound_37141", "mw": 316.17 }, { "smiles": "C1=CC(=CC=C1C#N)C(=O)C=C(C(F)(F)F)C(F)(F)F", "cid": 37142, "name": "Compound_37142", "mw": 293.17 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C=C(C(F)(F)F)C(F)(F)F", "cid": 37143, "name": "Compound_37143", "mw": 344.25 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)C=C(C(F)(F)F)C(F)(F)F", "cid": 37144, "name": "Compound_37144", "mw": 318.22 }, { "smiles": "C1=COC(=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F", "cid": 37145, "name": "Compound_37145", "mw": 258.12 }, { "smiles": "C1=CSC(=C1)C(=O)C=C(C(F)(F)Cl)C(F)(F)Cl", "cid": 37146, "name": "Compound_37146", "mw": 307.09 }, { "smiles": "CC(C)(CCCCCCC(C)(C)CO)CO", "cid": 37147, "name": "Compound_37147", "mw": 230.39 }, { "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)N=C[NH+](C)C.[Cl-]", "cid": 37148, "name": "Compound_37148", "mw": 271.75 }, { "smiles": "C1=CSC=C1CSCC(=O)O", "cid": 37150, "name": "Compound_37150", "mw": 188.27 }, { "smiles": "C[NH+](C)C1=CC=CC=C1.[I-]", "cid": 37151, "name": "Compound_37151", "mw": 249.09 }, { "smiles": "C(CCCCCC(=O)O)CCCCC(=O)O.C(CCCCCO)CCCCO", "cid": 37152, "name": "Compound_37152", "mw": 404.59 }, { "smiles": "C(CCCCCO)CCCCO", "cid": 37153, "name": "Compound_37153", "mw": 174.28 }, { "smiles": "CC1=C(N2C=CC=C(C2=C1CC(=O)O)OC)C(=O)C3=CC=C(C=C3)Cl", "cid": 37155, "name": "Compound_37155", "mw": 357.79 }, { "smiles": "CC1=C(N2C=CC(=CC2=C1C(=O)C3=CC=C(C=C3)Cl)OC)CC(=O)O", "cid": 37156, "name": "Compound_37156", "mw": 357.79 }, { "smiles": "CCCCCCCCCCCCC[N+](C)(C)[O-].C1CC2C(C(C1O2)C(=O)O)C(=O)O", "cid": 37158, "name": "Compound_37158", "mw": 429.6 }, { "smiles": "CCCCCCCCCCCCC[N+](C)(C)[O-]", "cid": 37159, "name": "Compound_37159", "mw": 243.43 }, { "smiles": "C1=CC(=CC=C1C(=O)C=CC(=O)O)F", "cid": 37160, "name": "Compound_37160", "mw": 194.16 }, { "smiles": "C1=CC(=CC=C1N)[Se][Se]C2=CC=C(C=C2)N", "cid": 37161, "name": "Compound_37161", "mw": 342.16 }, { "smiles": "CN(C)CCC1(C2=CC=CC=C2CCC3=CC=CC=C31)O", "cid": 37162, "name": "Compound_37162", "mw": 281.4 }, { "smiles": "CCOC(C1=CC=CC=C1)C(=N)N2CCCCCC2", "cid": 37163, "name": "Compound_37163", "mw": 260.38 }, { "smiles": "C(C(C(=O)O)N)F", "cid": 37164, "name": "Compound_37164", "mw": 107.08 }, { "smiles": "CNNC(=O)C(=O)NNC", "cid": 37166, "name": "Compound_37166", "mw": 146.15 }, { "smiles": "CCNNC(=O)C(=O)NNCC", "cid": 37167, "name": "Compound_37167", "mw": 174.2 }, { "smiles": "CC(C)NNC(=O)NNC(C)C", "cid": 37168, "name": "Compound_37168", "mw": 174.25 }, { "smiles": "CC1[C@@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5(C(CC[C@@]5(C4CC=C3C2)O)C6=CC(=O)OC6)C)C)O)O)O", "cid": 37169, "name": "Compound_37169", "mw": 518.65 }, { "smiles": "COC1=CC(=C(C(=C1)OC)C(=O)CCC[NH+]2CCCC2)OC.[Cl-]", "cid": 37170, "name": "Compound_37170", "mw": 343.85 }, { "smiles": "C1CCC2=CC=CC=C2C(C1)O", "cid": 37171, "name": "Compound_37171", "mw": 162.23 }, { "smiles": "C1CN2C(=NC(C3C2(C1(O)O)NC(=N3)N)COC(=O)N)N.Cl.Cl", "cid": 37172, "name": "Compound_37172", "mw": 372.21 }, { "smiles": "C1CN2C(=NC(C3C2(C1(O)O)NC(=N3)N)COC(=O)N)N", "cid": 37173, "name": "Compound_37173", "mw": 299.29 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C=C(C(F)(F)Cl)C(F)(F)Cl", "cid": 37174, "name": "Compound_37174", "mw": 346.06 }, { "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "cid": 37175, "name": "Compound_37175", "mw": 297.18 }, { "smiles": "C[NH+](C)CC(=O)C1=CC2=C(C=C1)SC3=C2C=C(C=C3)C(=O)C[NH+](C)C.[Cl-].[Cl-]", "cid": 37176, "name": "Compound_37176", "mw": 427.4 }, { "smiles": "CN(C)CC(=O)C1=CC2=C(C=C1)SC3=C2C=C(C=C3)C(=O)CN(C)C", "cid": 37177, "name": "Compound_37177", "mw": 354.48 }, { "smiles": "C1CCN(C1)CC2CCC3=C(C2=O)C4=CC=CC=C4N3", "cid": 37178, "name": "Compound_37178", "mw": 268.36 }, { "smiles": "C1CCN(CC1)CC2CCC3=C(C2=O)C4=CC=CC=C4N3", "cid": 37179, "name": "Compound_37179", "mw": 282.39 }, { "smiles": "C1CC2=C(C3=CC=CC=C3N2)C(=O)C1CN4CCOCC4", "cid": 37180, "name": "Compound_37180", "mw": 284.36 }, { "smiles": "CC1CCCN(C1)CC2CCC3=C(C2=O)C4=CC=CC=C4N3", "cid": 37181, "name": "Compound_37181", "mw": 296.41 }, { "smiles": "CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N", "cid": 37182, "name": "Compound_37182", "mw": 197.15 }, { "smiles": "COC1=CC2=C(C=C1)N(C3=C2CC(CC3)C(=O)O)C(=O)C4=CC=CC=C4", "cid": 37184, "name": "Compound_37184", "mw": 349.39 }, { "smiles": "CCOC(=O)N(CCl)C1=CC=CC=C1", "cid": 37185, "name": "Compound_37185", "mw": 213.66 }, { "smiles": "CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCN(CCO)CCO", "cid": 37186, "name": "Compound_37186", "mw": 667.21 }, { "smiles": "COC1=CC(=CC(=C1OC)O)C(=O)N[NH+]=C(N)N.COC1=CC(=CC(=C1OC)O)C(=O)N[NH+]=C(N)N.[O-]S(=O)(=O)[O-]", "cid": 37187, "name": "Compound_37187", "mw": 606.57 }, { "smiles": "COC1=CC(=CC(=C1OC)O)C(=O)NN=C(N)N", "cid": 37188, "name": "Compound_37188", "mw": 254.25 }, { "smiles": "COC1=C(C(=CC(=C1)C(=O)N[NH+]=C(N)N)OCC2=CC=CC=C2)OC.COC1=C(C(=CC(=C1)C(=O)N[NH+]=C(N)N)OCC2=CC=CC=C2)OC.[O-]S(=O)(=O)[O-]", "cid": 37189, "name": "Compound_37189", "mw": 786.82 }, { "smiles": "COC1=C(C(=CC(=C1)C(=O)NN=C(N)N)OCC2=CC=CC=C2)OC", "cid": 37190, "name": "Compound_37190", "mw": 344.37 }, { "smiles": "COC1=CC(=CC(=C1O)O)C(=O)N[NH+]=C(N)N.COC1=CC(=CC(=C1O)O)C(=O)N[NH+]=C(N)N.[O-]S(=O)(=O)[O-]", "cid": 37191, "name": "Compound_37191", "mw": 578.52 }, { "smiles": "COC1=CC(=CC(=C1O)O)C(=O)NN=C(N)N", "cid": 37192, "name": "Compound_37192", "mw": 240.22 }, { "smiles": "C1C[NH+](CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", "cid": 37193, "name": "Compound_37193", "mw": 461.01 }, { "smiles": "CO[C@]1([C@H]2N(C1=O)C(=CC(S2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3", "cid": 37194, "name": "Compound_37194", "mw": 427.46 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=S)N2CCCO2", "cid": 37195, "name": "Compound_37195", "mw": 283.35 }, { "smiles": "CCCCCCCCC(=O)N(C)CCO", "cid": 37196, "name": "Compound_37196", "mw": 215.34 }, { "smiles": "CC1=COC(=N1)NC(=O)C", "cid": 37197, "name": "Compound_37197", "mw": 140.14 }, { "smiles": "CC1=C(OC(=N1)NC(=O)C)C", "cid": 37198, "name": "Compound_37198", "mw": 154.17 }, { "smiles": "CC(=O)NC1=NC(=CO1)C2=CC=CC=C2", "cid": 37199, "name": "Compound_37199", "mw": 202.21 }, { "smiles": "CC(=O)NC1=NC(=C(O1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 37200, "name": "Compound_37200", "mw": 278.31 }, { "smiles": "CC(=O)N(C1=NC(=C(O1)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C", "cid": 37201, "name": "Compound_37201", "mw": 320.35 }, { "smiles": "CC(=O)NC1=NC(=CO1)C(F)(F)F", "cid": 37202, "name": "Compound_37202", "mw": 194.11 }, { "smiles": "CC(=O)NC1=NC2=CC(=C(C=C2N1)OC)OC", "cid": 37203, "name": "Compound_37203", "mw": 235.24 }, { "smiles": "CC1=CC2=C(C=C1C)N=C(N2)NC(=O)C", "cid": 37204, "name": "Compound_37204", "mw": 203.25 }, { "smiles": "CC[N+](CC)(CC)CC(CCl)O.[Cl-]", "cid": 37205, "name": "Compound_37205", "mw": 230.18 }, { "smiles": "C1=CC=C2C(=C1)OC3=C(O2)C(=CC=C3)Cl", "cid": 37207, "name": "Compound_37207", "mw": 218.64 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC(C(Cl)Cl)O", "cid": 37208, "name": "Compound_37208", "mw": 234.08 }, { "smiles": "C1CC(=NC1)C=CC(=O)N", "cid": 37209, "name": "Compound_37209", "mw": 138.17 }, { "smiles": "C1COCC[NH+]1CCOC(=O)C2=CC3=CC4=C(C=C3O2)OC=CO4.[Cl-]", "cid": 37210, "name": "Compound_37210", "mw": 367.79 }, { "smiles": "C1COCCN1CCOC(=O)C2=CC3=CC4=C(C=C3O2)OC=CO4", "cid": 37211, "name": "Compound_37211", "mw": 331.32 }, { "smiles": "C[NH+](C)CCCOC(=O)C1=CC2=CC3=C(C=C2O1)OC=CO3.[Cl-]", "cid": 37212, "name": "Compound_37212", "mw": 339.78 }, { "smiles": "CN(C)CCCOC(=O)C1=CC2=CC3=C(C=C2O1)OC=CO3", "cid": 37213, "name": "Compound_37213", "mw": 303.31 }, { "smiles": "CC1=C(OC2=CC3=C(C=C12)OC=CO3)C(=O)OCC[NH+](C)C.[Cl-]", "cid": 37214, "name": "Compound_37214", "mw": 339.77 }, { "smiles": "CC1=C(OC2=CC3=C(C=C12)OC=CO3)C(=O)OCCN(C)C", "cid": 37215, "name": "Compound_37215", "mw": 303.31 }, { "smiles": "CC1=C(OC2=CC3=C(C=C12)OC=CO3)C(=O)OCC[NH+]4CCCCC4.[Cl-]", "cid": 37216, "name": "Compound_37216", "mw": 379.84 }, { "smiles": "CC1=C(OC2=CC3=C(C=C12)OC=CO3)C(=O)OCCN4CCCCC4", "cid": 37217, "name": "Compound_37217", "mw": 343.38 }, { "smiles": "CC1=C(OC2=CC3=C(C=C12)OC=CO3)C(=O)OCCC[NH+](C)C.[Cl-]", "cid": 37218, "name": "Compound_37218", "mw": 353.8 }, { "smiles": "CC1=C(OC2=CC3=C(C=C12)OC=CO3)C(=O)OCCCN(C)C", "cid": 37219, "name": "Compound_37219", "mw": 317.34 }, { "smiles": "CC1=NC(=C(N1)[N+](=O)[O-])OC", "cid": 37220, "name": "Compound_37220", "mw": 157.13 }, { "smiles": "CC1=NC(=C(N1C)OC)[N+](=O)[O-]", "cid": 37221, "name": "Compound_37221", "mw": 171.16 }, { "smiles": "CC1=C(OC2=C1C=CC(=C2)OC)C(=O)OCC[NH+](C)C.[Cl-]", "cid": 37222, "name": "Compound_37222", "mw": 313.78 }, { "smiles": "CC1=C(OC2=C1C=CC(=C2)OC)C(=O)OCCN(C)C", "cid": 37223, "name": "Compound_37223", "mw": 277.32 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C2=CC(=C(C=C2O1)OC)Br)C.[Cl-]", "cid": 37224, "name": "Compound_37224", "mw": 420.73 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C2=CC(=C(C=C2O1)OC)Br)C", "cid": 37225, "name": "Compound_37225", "mw": 384.27 }, { "smiles": "C[NH+](C)CCOC(=O)C1=CC2=CC3=C(C=C2O1)OC=CO3.[Cl-]", "cid": 37226, "name": "Compound_37226", "mw": 325.75 }, { "smiles": "CN(C)CCOC(=O)C1=CC2=CC3=C(C=C2O1)OC=CO3", "cid": 37227, "name": "Compound_37227", "mw": 289.29 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C2=C(O1)C=C(C=C2)OC)C.[Cl-]", "cid": 37228, "name": "Compound_37228", "mw": 341.84 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C2=C(O1)C=C(C=C2)OC)C", "cid": 37229, "name": "Compound_37229", "mw": 305.37 }, { "smiles": "CC1=C(OC2=CC(=C(C=C12)Br)OC)C(=O)OCC[NH+](C)C.[Cl-]", "cid": 37230, "name": "Compound_37230", "mw": 392.68 }, { "smiles": "CC1=C(OC2=CC(=C(C=C12)Br)OC)C(=O)OCCN(C)C", "cid": 37231, "name": "Compound_37231", "mw": 356.22 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C2=CC(=C(C(=C2O1)Br)OC)Br)C.[Cl-]", "cid": 37232, "name": "Compound_37232", "mw": 499.63 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C2=CC(=C(C(=C2O1)Br)OC)Br)C", "cid": 37233, "name": "Compound_37233", "mw": 463.17 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC2=CC3=C(C=C2O1)OC=CO3.[Cl-]", "cid": 37234, "name": "Compound_37234", "mw": 353.8 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC2=CC3=C(C=C2O1)OC=CO3", "cid": 37235, "name": "Compound_37235", "mw": 317.34 }, { "smiles": "CC[N+](CC)(CCOCCC1CCC2CC1C2(C)C)CC3=CC(=C(C=C3Br)OC)OC.[Br-]", "cid": 37236, "name": "Compound_37236", "mw": 577.44 }, { "smiles": "CC1(C2CCC(C1C2)CCOCC[N+](C)(C)CC3=CC=CC=C3)C.[Br-]", "cid": 37238, "name": "Compound_37238", "mw": 410.44 }, { "smiles": "CC[N+](CC)(CCOCCC1CCC2CC1C2(C)C)CC=C.[Br-]", "cid": 37240, "name": "Compound_37240", "mw": 388.43 }, { "smiles": "CC[N+](CC)(CCOCCC1CCC2CC1C2(C)C)CC3=CC=CC=C3.[Br-]", "cid": 37242, "name": "Compound_37242", "mw": 438.49 }, { "smiles": "CCOC1=C(C=C(C(=C1)C[N+](C)(C)CCOCCC2CCC3CC2C3(C)C)Br)OCC.[Br-]", "cid": 37244, "name": "Compound_37244", "mw": 577.44 }, { "smiles": "CC1=C(C(=O)CC(C1=O)(C)C)O", "cid": 37246, "name": "Compound_37246", "mw": 168.19 }, { "smiles": "C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl", "cid": 37247, "name": "Compound_37247", "mw": 257.55 }, { "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "cid": 37248, "name": "Compound_37248", "mw": 291.99 }, { "smiles": "C1=C(C=C(C(=C1C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 37249, "name": "Compound_37249", "mw": 360.88 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "cid": 37250, "name": "Compound_37250", "mw": 360.88 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "cid": 37251, "name": "Compound_37251", "mw": 429.77 }, { "smiles": "CC[NH+](CC)CCOC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3)OCC[NH+](CC)CC.[Cl-].[Cl-]", "cid": 37252, "name": "Compound_37252", "mw": 511.49 }, { "smiles": "CCN(CC)CCOC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3)OCCN(CC)CC", "cid": 37253, "name": "Compound_37253", "mw": 438.57 }, { "smiles": "CCCCC[C@@](C)(C=CC1[C@@H](C[C@@H](C1CC=CCCCC(=O)O)O)O)O", "cid": 37255, "name": "Compound_37255", "mw": 368.51 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C#N", "cid": 37256, "name": "Compound_37256", "mw": 160.18 }, { "smiles": "CC1C(SCN1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O", "cid": 37258, "name": "Compound_37258", "mw": 428.34 }, { "smiles": "CCC(CO)([N+](=O)[O-])Cl", "cid": 37259, "name": "Compound_37259", "mw": 153.56 }, { "smiles": "CC(=C[C@@H]1[C@@H](C1(C)C)C(=O)OCC2=CC=C(O2)CC3=CC=CC=C3)C", "cid": 37261, "name": "Compound_37261", "mw": 338.45 }, { "smiles": "CC1NC(=O)C2=C(O1)C=CC(=C2)N", "cid": 37262, "name": "Compound_37262", "mw": 178.19 }, { "smiles": "CCC1NC(=O)C2=C(O1)C=CC(=C2)N", "cid": 37263, "name": "Compound_37263", "mw": 192.22 }, { "smiles": "CC(C)(COC(=O)N1CCN(CC1)C2=NC3=C(C(=C(C=C3C(=N2)N)OC)OC)OC)O", "cid": 37264, "name": "Compound_37264", "mw": 435.48 }, { "smiles": "CCCCCCCCN(C(=N[N+](=O)[O-])N)N=O", "cid": 37265, "name": "Compound_37265", "mw": 245.28 }, { "smiles": "C1CSC2=C(S1)C(=O)N(C2=O)CC3=CC=CC=C3", "cid": 37266, "name": "Compound_37266", "mw": 277.37 }, { "smiles": "CC1[C@@H]2C(C[C@@H](O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)CO)OC(O2)(C)C8=CC=CC=C8", "cid": 37267, "name": "Compound_37267", "mw": 638.8 }, { "smiles": "CCC1(O[C@@H]2C(O[C@H](CC2O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)C)CC8=CC=CC=C8", "cid": 37268, "name": "Compound_37268", "mw": 664.84 }, { "smiles": "CC1CCCC(O1)CC2CC3=C(C(=CC(=C3)O)O)C(=O)O2", "cid": 37269, "name": "Compound_37269", "mw": 292.33 }, { "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "cid": 37270, "name": "Compound_37270", "mw": 425.31 }, { "smiles": "CC1(OCC(O1)COC(=O)N)C2=CC=CC=C2", "cid": 37271, "name": "Compound_37271", "mw": 237.25 }, { "smiles": "CN(CCCCCCN(C)[N+](=O)[O-])[N+](=O)[O-]", "cid": 37272, "name": "Compound_37272", "mw": 234.26 }, { "smiles": "C1CCC(CC1)N2C(=O)CC(=O)N(C2=O)C3CCCCC3", "cid": 37273, "name": "Compound_37273", "mw": 292.38 }, { "smiles": "CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC.Cl", "cid": 37274, "name": "Compound_37274", "mw": 325.8 }, { "smiles": "C1CCN2CCC2C1", "cid": 37277, "name": "Compound_37277", "mw": 111.19 }, { "smiles": "C1=CC(=CC=C1CC(C(=O)O)NC=O)N(CCCl)CCCl", "cid": 37278, "name": "Compound_37278", "mw": 333.22 }, { "smiles": "C[N+](C)(CCOC1C2=CC=CC=C2CCC3=CC=CC=C13)O.C(=O)(C(=O)[O-])O", "cid": 37279, "name": "Compound_37279", "mw": 387.43 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)C(=O)OC4=CC=CC=C4", "cid": 37281, "name": "Compound_37281", "mw": 256.34 }, { "smiles": "CC1(OCC(O1)COC(=O)N)C2=CC=C(C=C2)Cl", "cid": 37282, "name": "Compound_37282", "mw": 271.7 }, { "smiles": "CC1(OCC(O1)COC(=O)N)C2=CC=C(C=C2)Br", "cid": 37283, "name": "Compound_37283", "mw": 316.15 }, { "smiles": "CC(CN(C)C)OC(=O)CSC1=CC=CC=C1", "cid": 37284, "name": "Compound_37284", "mw": 253.37 }, { "smiles": "CC1=CC=C(C=C1)SCC(=O)OC(C)CN(C)C", "cid": 37285, "name": "Compound_37285", "mw": 267.39 }, { "smiles": "CC[NH+](CC)CCOC(=O)CSC1=CC=C(C=C1)Cl.[Cl-]", "cid": 37286, "name": "Compound_37286", "mw": 338.3 }, { "smiles": "CCN(CC)CCOC(=O)CSC1=CC=C(C=C1)Cl", "cid": 37287, "name": "Compound_37287", "mw": 301.84 }, { "smiles": "COC1=CC(=C(C(=C1O)OC)Cl)Cl", "cid": 37288, "name": "Compound_37288", "mw": 223.05 }, { "smiles": "CCCCCCC(CCCCC(=O)O)O", "cid": 37289, "name": "Compound_37289", "mw": 216.32 }, { "smiles": "C[N+](C)(CCOC(C1=CC=CC=C1)C2=CC=CC=C2)O.C(=O)(C(=O)[O-])O", "cid": 37290, "name": "Compound_37290", "mw": 361.39 }, { "smiles": "CC1=C(C(=CC=C1)C)C(C2=C(C=CC=C2C)C)OCC[N+](C)(C)O.[Cl-]", "cid": 37294, "name": "Compound_37294", "mw": 363.93 }, { "smiles": "CC(C)CCN(C(=N[N+](=O)[O-])N)N=O", "cid": 37296, "name": "Compound_37296", "mw": 203.2 }, { "smiles": "C#CCN(CCN1CC2CCC(C2)C1)CC#C", "cid": 37297, "name": "Compound_37297", "mw": 230.35 }, { "smiles": "C#CCN(CCCN1CC2CCC(C1)CC2)CC#C", "cid": 37298, "name": "Compound_37298", "mw": 258.41 }, { "smiles": "CC(=O)N1C=C(C2=CC=CC=C21)C(C[NH3+])SCC3=CC=CC=C3.[Cl-]", "cid": 37299, "name": "Compound_37299", "mw": 360.91 }, { "smiles": "CC(=O)N1C=C(C2=CC=CC=C21)C(CN)SCC3=CC=CC=C3", "cid": 37300, "name": "Compound_37300", "mw": 324.45 }, { "smiles": "CCCC[NH+](C)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", "cid": 37302, "name": "Compound_37302", "mw": 284.83 }, { "smiles": "CCCCN(C)CC(=O)NC1=C(C=CC=C1C)C", "cid": 37303, "name": "Compound_37303", "mw": 248.37 }, { "smiles": "CCCCC[NH+](C)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", "cid": 37304, "name": "Compound_37304", "mw": 298.86 }, { "smiles": "CCCCCN(C)CC(=O)NC1=C(C=CC=C1C)C", "cid": 37305, "name": "Compound_37305", "mw": 262.4 }, { "smiles": "CCCCCC[NH+](C)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", "cid": 37306, "name": "Compound_37306", "mw": 312.88 }, { "smiles": "CCCCCCN(C)CC(=O)NC1=C(C=CC=C1C)C", "cid": 37307, "name": "Compound_37307", "mw": 276.42 }, { "smiles": "CCCCCCC[NH+](C)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", "cid": 37308, "name": "Compound_37308", "mw": 326.91 }, { "smiles": "CCCCCCCN(C)CC(=O)NC1=C(C=CC=C1C)C", "cid": 37309, "name": "Compound_37309", "mw": 290.45 }, { "smiles": "CCCC1(O[C@@H]2C(O[C@H](CC2O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)C)C8=CC=CC=C8", "cid": 37310, "name": "Compound_37310", "mw": 664.84 }, { "smiles": "COC1=C(C2=C3C(CC4=CC=CC=C42)N(CCC3=C1)CC5CC5)OC", "cid": 37311, "name": "Compound_37311", "mw": 335.45 }, { "smiles": "C1CN(CCN1CCO)C(=O)CN2C3C=C(C=CC3SC2=O)Cl.Cl", "cid": 37312, "name": "Compound_37312", "mw": 394.32 }, { "smiles": "C1CN(CCN1CCO)C(=O)CN2C3C=C(C=CC3SC2=O)Cl", "cid": 37313, "name": "Compound_37313", "mw": 357.86 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3P(=O)O2", "cid": 37314, "name": "Compound_37314", "mw": 216.18 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C2=NNC(=NN=C4C5=CC=CC=C5C6=CC=CC=C64)N", "cid": 37319, "name": "Compound_37319", "mw": 413.48 }, { "smiles": "CC(=O)NC1=C(C=C(C=C1)C2=CC(=C(C=C2)NC(=O)C)Cl)Cl", "cid": 37320, "name": "Compound_37320", "mw": 337.21 }, { "smiles": "CC(C)C(C(=O)OC)NC(=O)C(CSC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)[NH3+].[Cl-]", "cid": 37321, "name": "Compound_37321", "mw": 513.1 }, { "smiles": "CC(C)C(C(=O)OC)NC(=O)C(CSC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)N", "cid": 37322, "name": "Compound_37322", "mw": 476.64 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)C(C3=CC=CC=C3)(C4=CC=CC=C4)SC[C@@H](C(=O)O)N", "cid": 37323, "name": "Compound_37323", "mw": 407.49 }, { "smiles": "C[Si@@]1(O[Si@](O[Si](O[Si](O1)(C)C)(C)C)(C)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 37324, "name": "Compound_37324", "mw": 420.76 }, { "smiles": "CN(C)N=NC1=CC=CC=C1C(=O)OC", "cid": 37325, "name": "Compound_37325", "mw": 207.23 }, { "smiles": "CN(C)N=NC1=CC=CC(=C1)C(=O)OC", "cid": 37326, "name": "Compound_37326", "mw": 207.23 }, { "smiles": "CC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1CC4=CC=CC=C4", "cid": 37327, "name": "Compound_37327", "mw": 310.42 }, { "smiles": "CC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1C4=CC5=CC=CC=C5C=C4", "cid": 37328, "name": "Compound_37328", "mw": 346.45 }, { "smiles": "C1=CC(=CC=C1NC(=O)C(F)(F)F)F", "cid": 37329, "name": "Compound_37329", "mw": 207.13 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2OCC(CC(=N)N)O", "cid": 37331, "name": "Compound_37331", "mw": 244.29 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2OCC(CC(=NO)N)O", "cid": 37333, "name": "Compound_37333", "mw": 260.29 }, { "smiles": "C[NH+](C)C(=N)CC(COC1=CC=CC2=CC=CC=C21)O.[Cl-]", "cid": 37334, "name": "Compound_37334", "mw": 308.81 }, { "smiles": "CN(C)C(=N)CC(COC1=CC=CC2=CC=CC=C21)O", "cid": 37335, "name": "Compound_37335", "mw": 272.35 }, { "smiles": "C1=CC=C(C(=C1)CN(CCN(CC2=CC=CC=C2O)CC(=O)O)CC(=O)O)O", "cid": 37336, "name": "Compound_37336", "mw": 388.42 }, { "smiles": "CC1=CC(=CC=C1)C(=O)N(C2=CC=C(C=C2)Cl)O", "cid": 37339, "name": "Compound_37339", "mw": 261.71 }, { "smiles": "C1=CC(=CC(=C1)Cl)C(=O)N(C2=CC=C(C=C2)Cl)O", "cid": 37340, "name": "Compound_37340", "mw": 282.13 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N(C2=CC=C(C=C2)Cl)O", "cid": 37341, "name": "Compound_37341", "mw": 292.68 }, { "smiles": "CCCCCCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl", "cid": 37343, "name": "Compound_37343", "mw": 501.14 }, { "smiles": "C(CCl)N(CCCl)C=O", "cid": 37344, "name": "Compound_37344", "mw": 170.04 }, { "smiles": "C(=C(Cl)Cl)C=C(Cl)Cl", "cid": 37345, "name": "Compound_37345", "mw": 191.87 }, { "smiles": "C1=CC=C(C(=O)C(=C1)N)Br", "cid": 37346, "name": "Compound_37346", "mw": 200.03 }, { "smiles": "C1=CC(=O)C(=C(C=C1N)Br)O", "cid": 37347, "name": "Compound_37347", "mw": 216.03 }, { "smiles": "CN(C)CCOC1C2=C(CCC3=C1C=C(C=C3)Cl)N=CC=C2", "cid": 37349, "name": "Compound_37349", "mw": 316.83 }, { "smiles": "CN1CCN(CC1)C2C3=C(CCC4=C2C=C(C=C4)Cl)N=CC=C3", "cid": 37350, "name": "Compound_37350", "mw": 327.86 }, { "smiles": "CNC(=O)N=C1C2=C(C=CC3=C1C=C(C=C3)Cl)N=CC=C2", "cid": 37351, "name": "Compound_37351", "mw": 297.75 }, { "smiles": "CN1CCN(CC1)C2C3=C(CCC4=C2C=C(C=C4)OC)N=CC=C3", "cid": 37352, "name": "Compound_37352", "mw": 323.44 }, { "smiles": "C1CCN(CC1)C2=C(C(=O)OC3=CC=CC=C32)Cl", "cid": 37353, "name": "Compound_37353", "mw": 263.72 }, { "smiles": "CC(C(=O)O)NC(=O)C(CNC(=O)C=CC(=O)N)N", "cid": 37354, "name": "Compound_37354", "mw": 272.26 }, { "smiles": "CN(C)CCC1=CC=CC2=C1C(=C)C3=CC=CC=C3CC2", "cid": 37355, "name": "Compound_37355", "mw": 277.41 }, { "smiles": "CN(C)CCCC1=CC=CC2=C1C(=C)C3=CC=CC=C3CC2", "cid": 37356, "name": "Compound_37356", "mw": 291.44 }, { "smiles": "CNCC1=CC=CC2=C1C(=C)C3=CC=CC=C3CC2", "cid": 37357, "name": "Compound_37357", "mw": 249.36 }, { "smiles": "C=C1C2=CC=CC=C2CCC3=C1C(=CC=C3)CCN", "cid": 37358, "name": "Compound_37358", "mw": 249.36 }, { "smiles": "CC1C2=CC=CC=C2CCC3=C1C(=CC=C3)CCCN(C)C", "cid": 37359, "name": "Compound_37359", "mw": 293.45 }, { "smiles": "CC1C[C@@H]2[C@H](C([C@]3(O2)CCC4C5CC=C6C[C@H](CCC6(C5C(=O)C4=C3C)C)O[C@H]7C(C([C@@H](C(O7)CO)O)O)O)C)NC1", "cid": 37361, "name": "Compound_37361", "mw": 587.75 }, { "smiles": "CC1CCC(NC1)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)OC(=O)C", "cid": 37362, "name": "Compound_37362", "mw": 457.7 }, { "smiles": "C#CCOC1=C(C=C(C=C1)CC(=O)NO)Cl", "cid": 37363, "name": "Compound_37363", "mw": 239.66 }, { "smiles": "CC1=CC=CC=C1NC(=O)CS", "cid": 37364, "name": "Compound_37364", "mw": 181.26 }, { "smiles": "CCC(C)CC1(C(=O)NC(=O)NC1=O)CC", "cid": 37365, "name": "Compound_37365", "mw": 226.28 }, { "smiles": "C1CSC(S1)C2=CNC3=CC=CC=C32", "cid": 37366, "name": "Compound_37366", "mw": 221.35 }, { "smiles": "CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC(=O)N(C)C)C3=CC=CC=C3", "cid": 37367, "name": "Compound_37367", "mw": 371.82 }, { "smiles": "CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.Cl", "cid": 37368, "name": "Compound_37368", "mw": 424.35 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2OCC(CO)O", "cid": 37369, "name": "Compound_37369", "mw": 218.25 }, { "smiles": "COC1=C(C=C2C([NH2+]CCC2=C1)CC3=CC(=CC=C3)F)OC.[Br-]", "cid": 37370, "name": "Compound_37370", "mw": 382.27 }, { "smiles": "COC1=C(C=C2C(NCCC2=C1)CC3=CC(=CC=C3)F)OC", "cid": 37371, "name": "Compound_37371", "mw": 301.36 }, { "smiles": "COC1=C(C=C2C([NH2+]CCC2=C1)CC3=CC=CC=C3F)OC.[Br-]", "cid": 37372, "name": "Compound_37372", "mw": 382.27 }, { "smiles": "COC1=C(C=C2C(NCCC2=C1)CC3=CC=CC=C3F)OC", "cid": 37373, "name": "Compound_37373", "mw": 301.36 }, { "smiles": "COC1=C(C=C2C(=C1)CC[NH+]=C2CC3=CC=C(C=C3)F)OC.[Br-]", "cid": 37374, "name": "Compound_37374", "mw": 380.26 }, { "smiles": "COC1=C(C=C2C(=C1)CCN=C2CC3=CC=C(C=C3)F)OC", "cid": 37375, "name": "Compound_37375", "mw": 299.35 }, { "smiles": "COC1=C(C=C2C(=C1)CC[NH+]=C2CC3=CC(=CC=C3)F)OC.[Br-]", "cid": 37376, "name": "Compound_37376", "mw": 380.26 }, { "smiles": "COC1=C(C=C2C(=C1)CCN=C2CC3=CC(=CC=C3)F)OC", "cid": 37377, "name": "Compound_37377", "mw": 299.35 }, { "smiles": "CN1C2=C(C=C(C=C2)C=NNC3=CC=CC=C3)C4=CC=CC=C41", "cid": 37379, "name": "Compound_37379", "mw": 299.38 }, { "smiles": "C1=CC=C(C=C1)C2(C3=CC=CC(=C3NC2=O)C(=O)O)C4=CC=CC=C4", "cid": 37383, "name": "Compound_37383", "mw": 329.36 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OCCOCCOC2=CC=C(C=C2)NC(=O)C", "cid": 37384, "name": "Compound_37384", "mw": 372.42 }, { "smiles": "C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)N.[I-]", "cid": 37385, "name": "Compound_37385", "mw": 336.18 }, { "smiles": "CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)CC2=CC=CC=C2", "cid": 37386, "name": "Compound_37386", "mw": 362.45 }, { "smiles": "CCCCCC=CCC=CCCCCCCCC(=O)OC1=C(C2=C(C(=C1C)C)OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C", "cid": 37387, "name": "Compound_37387", "mw": 693.15 }, { "smiles": "C[C@H]1C=CC=CC=CC=CC=CC=CC=C[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)OC)OC3C(C(C(C(O3)C)O)N)O", "cid": 37388, "name": "Compound_37388", "mw": 938.12 }, { "smiles": "CC(=O)NC1=CC2=C(C=CC=N2)C=C1", "cid": 37391, "name": "Compound_37391", "mw": 186.21 }, { "smiles": "CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O.Cl", "cid": 37392, "name": "Compound_37392", "mw": 536.89 }, { "smiles": "CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O", "cid": 37393, "name": "Compound_37393", "mw": 500.43 }, { "smiles": "COC1=CC2=C(C3=CC=CC=C3N=C2C=C1)[NH2+]CCCSCCCl.[Cl-]", "cid": 37394, "name": "Compound_37394", "mw": 397.37 }, { "smiles": "COC1=CC2=C(C3=CC=CC=C3N=C2C=C1)NCCCSCCCl", "cid": 37395, "name": "Compound_37395", "mw": 360.91 }, { "smiles": "CCCN(CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O)CCCl", "cid": 37396, "name": "Compound_37396", "mw": 375.9 }, { "smiles": "CC(C)C1=CC(=CC(=C(C1=O)O)C[NH+]2CCOCC2)C[NH+]3CCOCC3.[Cl-].[Cl-]", "cid": 37397, "name": "Compound_37397", "mw": 435.39 }, { "smiles": "CN(C)C=NC1=NC=C(C=C1)Cl", "cid": 37398, "name": "Compound_37398", "mw": 183.64 }, { "smiles": "C[NH+]1CCC(=CC1)COC(=O)C(C2CCCC2)(C3=CC=CC=C3)O.[Cl-]", "cid": 37399, "name": "Compound_37399", "mw": 365.9 }, { "smiles": "CN1CCC(=CC1)COC(=O)C(C2CCCC2)(C3=CC=CC=C3)O", "cid": 37400, "name": "Compound_37400", "mw": 329.44 }, { "smiles": "CC1[C@H](C(C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)OC)O", "cid": 37401, "name": "Compound_37401", "mw": 534.69 }, { "smiles": "CC1=CC(=C(C(=C1)C)N=CN(C)C)C", "cid": 37402, "name": "Compound_37402", "mw": 190.29 }, { "smiles": "CCCCCC(C)(C=CC1C(CC(=O)C1CC=CCCCC(=O)OC)O)O", "cid": 37403, "name": "Compound_37403", "mw": 380.53 }, { "smiles": "CC1=C(C=CC(=C1)Cl)OCCO", "cid": 37404, "name": "Compound_37404", "mw": 186.64 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2", "cid": 37405, "name": "Compound_37405", "mw": 246.27 }, { "smiles": "CCOC1=CC=C(C=C1)C(C(Cl)(Cl)Cl)NC2=CC=C(C=C2)OCC", "cid": 37406, "name": "Compound_37406", "mw": 388.72 }, { "smiles": "C1C(OC(O1)C2=CC=CC=C2)CCl", "cid": 37407, "name": "Compound_37407", "mw": 198.65 }, { "smiles": "CCCCCC1(OCC(O1)CCl)C", "cid": 37408, "name": "Compound_37408", "mw": 206.71 }, { "smiles": "COC1=CC=C(C=C1)C2=C(SC3=C2C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4", "cid": 37409, "name": "Compound_37409", "mw": 361.42 }, { "smiles": "COC1=C(C=C2C([NH2+]CCC2=C1)CC3=CC=C(C=C3)F)OC.[Br-]", "cid": 37410, "name": "Compound_37410", "mw": 382.27 }, { "smiles": "COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)F)OC", "cid": 37411, "name": "Compound_37411", "mw": 301.36 }, { "smiles": "C1CN=C([NH2+]1)CC(=S)C2=CC=C(C=C2)Cl.[Br-]", "cid": 37412, "name": "Compound_37412", "mw": 319.65 }, { "smiles": "C1CN=C(N1)CC(=S)C2=CC=C(C=C2)Cl", "cid": 37413, "name": "Compound_37413", "mw": 238.74 }, { "smiles": "CNCCCC1=CC=CC2=C1C(=C)C3=CC=CC=C3CC2", "cid": 37414, "name": "Compound_37414", "mw": 277.41 }, { "smiles": "C1CCC2=CC=CC=C2C(C1)[NH2+]CCC(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", "cid": 37415, "name": "Compound_37415", "mw": 391.99 }, { "smiles": "C1CCC2=CC=CC=C2C(C1)NCCC(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 37416, "name": "Compound_37416", "mw": 355.53 }, { "smiles": "C1=CC=C(C=C1)CCCNN=C(N)N", "cid": 37417, "name": "Compound_37417", "mw": 192.27 }, { "smiles": "C1=CC(=CC(=C1)C(Br)Br)C(Br)Br", "cid": 37418, "name": "Compound_37418", "mw": 421.75 }, { "smiles": "CCC(C)NP(=S)(OCC)OC1=C(C=CC(=C1)C)[N+](=O)[O-]", "cid": 37419, "name": "Compound_37419", "mw": 332.36 }, { "smiles": "C1=CC(=C(C=C1Br)Br)C2=C(C(=C(C=C2Br)Br)Br)Br", "cid": 37420, "name": "Compound_37420", "mw": 627.59 }, { "smiles": "C1CC2CCC(C(C1)C2(CC3=CC=CC=C3)O)N4CCN(CC4)C5=CC=CC=C5", "cid": 37422, "name": "Compound_37422", "mw": 390.57 }, { "smiles": "CC(=O)C1(CC[NH+](CC1)C2CCC3CCCC2C3(C)O)C4=CC=CC=C4.[Cl-]", "cid": 37423, "name": "Compound_37423", "mw": 391.98 }, { "smiles": "CC(=O)C1(CCN(CC1)C2CCC3CCCC2C3(C)O)C4=CC=CC=C4", "cid": 37424, "name": "Compound_37424", "mw": 355.52 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)O.C1=CN=CN1", "cid": 37425, "name": "Compound_37425", "mw": 206.2 }, { "smiles": "C1=CC=C(C=C1)OCCOCCOCCOCCO", "cid": 37428, "name": "Compound_37428", "mw": 270.32 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(C=CC3=CC4=CC=CC=C4C=C32)O", "cid": 37429, "name": "Compound_37429", "mw": 298.35 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)OCCC[NH+]4CCOCC4.[Cl-]", "cid": 37430, "name": "Compound_37430", "mw": 416.95 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)OCCCN4CCOCC4", "cid": 37431, "name": "Compound_37431", "mw": 380.49 }, { "smiles": "CC1C2CCC(C2)C1CN(CCO)C(=O)C", "cid": 37432, "name": "Compound_37432", "mw": 225.33 }, { "smiles": "CCCC(=O)N(CCO)CC1C(C2CCC1C2)C", "cid": 37433, "name": "Compound_37433", "mw": 253.39 }, { "smiles": "CC1C2CCC(C2)C1CN(CCO)C(=O)C3=CC=C(C=C3)N", "cid": 37434, "name": "Compound_37434", "mw": 302.42 }, { "smiles": "CC1C2CCC(C2)C1CN(CCO)C(=O)C=CC3=CC=CC=C3", "cid": 37435, "name": "Compound_37435", "mw": 313.44 }, { "smiles": "CC1C2CCC(C2)C1C[NH2+]CCOC(=O)C3=CC=CC=C3.[Cl-]", "cid": 37436, "name": "Compound_37436", "mw": 323.86 }, { "smiles": "CC1C2CCC(C2)C1CNCCOC(=O)C3=CC=CC=C3", "cid": 37437, "name": "Compound_37437", "mw": 287.4 }, { "smiles": "COC1=CC(=C(C=C1)Cl)Cl", "cid": 37438, "name": "Compound_37438", "mw": 177.03 }, { "smiles": "C1[C@@H](C([C@H](CC1(C(=O)O)O)O)O)O", "cid": 37439, "name": "Compound_37439", "mw": 192.17 }, { "smiles": "CC(C)(CCC[NH+](C)C)COC(=O)C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)C(=O)OCC(C)(C)CCC[NH+](C)C.[Cl-].[Cl-]", "cid": 37441, "name": "Compound_37441", "mw": 609.68 }, { "smiles": "CC(C)(CCCN(C)C)COC(=O)C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)C(=O)OCC(C)(C)CCCN(C)C", "cid": 37442, "name": "Compound_37442", "mw": 536.76 }, { "smiles": "CC[NH+](CC)CCCCCCOC(=O)C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)C(=O)OCCCCCC[NH+](CC)CC.[Cl-].[Cl-]", "cid": 37443, "name": "Compound_37443", "mw": 637.73 }, { "smiles": "CCN(CC)CCCCCCOC(=O)C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)C(=O)OCCCCCCN(CC)CC", "cid": 37444, "name": "Compound_37444", "mw": 564.81 }, { "smiles": "CCCC[NH+](CCCC)CCCOC(=O)C1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)C(=O)OCCC[NH+](CCCC)CCCC.[Cl-].[Cl-]", "cid": 37445, "name": "Compound_37445", "mw": 679.77 }, { "smiles": "CCCCN(CCCC)CCCOC(=O)C1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)C(=O)OCCCN(CCCC)CCCC", "cid": 37446, "name": "Compound_37446", "mw": 606.85 }, { "smiles": "C1=CC=C(C=C1)OCCOC2=CC=CC(=C2)O", "cid": 37447, "name": "Compound_37447", "mw": 230.26 }, { "smiles": "C([C@@H](C(=O)[O-])N)O.C([C@@H](C(=O)[O-])N)O.O.O.[Co+2]", "cid": 37448, "name": "Compound_37448", "mw": 303.13 }, { "smiles": "C[N+](C)(C)CCCCCCCCC[N+](C)(C)C.[I-].[I-]", "cid": 37449, "name": "Compound_37449", "mw": 498.27 }, { "smiles": "CCCCCCCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCCCCCCC.[Br-].[Br-]", "cid": 37451, "name": "Compound_37451", "mw": 542.44 }, { "smiles": "C1=C(C=C(C(=C1OC2=C(C=C(C=C2Br)Br)Br)Br)Br)Br", "cid": 37454, "name": "Compound_37454", "mw": 643.59 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC6C5O6)C=C2", "cid": 37455, "name": "Compound_37455", "mw": 268.31 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C=C5)C=C2", "cid": 37456, "name": "Compound_37456", "mw": 268.31 }, { "smiles": "C1CC2=C(C=C3C=CC4=C5C3=C2C=CC5=CC=C4)C6C1O6", "cid": 37457, "name": "Compound_37457", "mw": 270.33 }, { "smiles": "C1CC2=C(C3C1O3)C4=C5C(=C2)C=CC6=C5C(=CC=C6)C=C4", "cid": 37458, "name": "Compound_37458", "mw": 270.33 }, { "smiles": "CC(C)(C)[C@@]1(CCN2C[C@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@@H]2C1)O", "cid": 37459, "name": "Compound_37459", "mw": 361.53 }, { "smiles": "CC(C)(C)[C@]1(CCN2C[C@@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@H]2C1)O.Cl", "cid": 37460, "name": "Compound_37460", "mw": 397.99 }, { "smiles": "CC(C)(C)[C@]1(CCN2C[C@@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@H]2C1)O", "cid": 37461, "name": "Compound_37461", "mw": 361.53 }, { "smiles": "CCCC1(C2=C(CCO1)C3=CC=CC=C3N2)CC(=O)O", "cid": 37462, "name": "Compound_37462", "mw": 273.33 }, { "smiles": "CC1=C(N=CN1)CCN", "cid": 37463, "name": "Compound_37463", "mw": 125.18 }, { "smiles": "CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O", "cid": 37464, "name": "Compound_37464", "mw": 291.44 }, { "smiles": "CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=NNC(=O)C6=CC=CC=C6)C)O)N)O.Cl", "cid": 37465, "name": "Compound_37465", "mw": 682.13 }, { "smiles": "CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=NNC(=O)C6=CC=CC=C6)C)O)N)O", "cid": 37466, "name": "Compound_37466", "mw": 645.67 }, { "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Br)Br)O)Br)Br)O", "cid": 37467, "name": "Compound_37467", "mw": 501.79 }, { "smiles": "CC1CCN(CC1)CC2CCC3=C(C2=O)C4=CC=CC=C4N3C", "cid": 37468, "name": "Compound_37468", "mw": 310.44 }, { "smiles": "C1=CC=C(C(=C1)O)SCC(=O)O", "cid": 37470, "name": "Compound_37470", "mw": 184.22 }, { "smiles": "C1CC2CCC(C(C1)C2=O)[NH+]3CCN(CC3)C4=CC=C(C=C4)F.[Cl-]", "cid": 37471, "name": "Compound_37471", "mw": 352.88 }, { "smiles": "C1CC2CCC(C(C1)C2=O)N3CCN(CC3)C4=CC=C(C=C4)F", "cid": 37472, "name": "Compound_37472", "mw": 316.42 }, { "smiles": "C1CC2CCC(C(C1)C2=O)N3CCC(CC3)(C4=CC=CC=C4)O", "cid": 37473, "name": "Compound_37473", "mw": 313.44 }, { "smiles": "C1CCN(C1)C2CCC3CCCC2C3(C4=CC=CC=C4)O", "cid": 37474, "name": "Compound_37474", "mw": 285.43 }, { "smiles": "CN1CCCN=C1C=CC2=CC(=CC=C2)O", "cid": 37475, "name": "Compound_37475", "mw": 216.28 }, { "smiles": "CC1CCC2=CC(=CC(=C12)C)C", "cid": 37476, "name": "Compound_37476", "mw": 160.26 }, { "smiles": "CC1CC2=CC=CC3=C2C1=CC=C3", "cid": 37477, "name": "Compound_37477", "mw": 168.24 }, { "smiles": "COC1=CC2=C(C=C1)C(C3=CC=CC=C3SC2)(C4=CC=C(C=C4)OCC[NH+]5CCCC5)O.[Cl-]", "cid": 37478, "name": "Compound_37478", "mw": 484.06 }, { "smiles": "COC1=CC2=C(C=C1)C(C3=CC=CC=C3SC2)(C4=CC=C(C=C4)OCCN5CCCC5)O", "cid": 37479, "name": "Compound_37479", "mw": 447.6 }, { "smiles": "CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)CO)O", "cid": 37482, "name": "Compound_37482", "mw": 330.47 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=CC=C2Br", "cid": 37483, "name": "Compound_37483", "mw": 249.11 }, { "smiles": "CC1=C(C=CC(=C1C)N=NC2=CC=CC=C2)N", "cid": 37484, "name": "Compound_37484", "mw": 225.3 }, { "smiles": "C1=CC(=CC=C1C(=O)NNC2=CC=C(C=C2)Cl)Cl", "cid": 37486, "name": "Compound_37486", "mw": 281.14 }, { "smiles": "C1=CC=C(C=C1)NN=C(C2=CC=C(C=C2)Cl)Cl", "cid": 37487, "name": "Compound_37487", "mw": 265.14 }, { "smiles": "CCCC(=O)OC(C(Cl)(Cl)Cl)Cl", "cid": 37488, "name": "Compound_37488", "mw": 253.94 }, { "smiles": "CC1=CC=C(C=C1)NC(=O)OC(C)C", "cid": 37489, "name": "Compound_37489", "mw": 193.25 }, { "smiles": "CC(C)SCCSP(=S)(OC)OC", "cid": 37490, "name": "Compound_37490", "mw": 260.39 }, { "smiles": "C[NH+]1CCCC(C1)OC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O.[Cl-]", "cid": 37491, "name": "Compound_37491", "mw": 367.92 }, { "smiles": "C[NH+]1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CS3)O.[Cl-]", "cid": 37492, "name": "Compound_37492", "mw": 367.9 }, { "smiles": "CN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CS3)O", "cid": 37493, "name": "Compound_37493", "mw": 331.44 }, { "smiles": "C1CCC(CC1)C2=C(C=C(C=C2)C(C(=O)O)Cl)Cl", "cid": 37494, "name": "Compound_37494", "mw": 287.19 }, { "smiles": "C1C(C1Br)C2=CC=CC=C2", "cid": 37495, "name": "Compound_37495", "mw": 197.08 }, { "smiles": "CC1=CC(=CC(=C1)NC(=O)N(C)C)C", "cid": 37496, "name": "Compound_37496", "mw": 192.26 }, { "smiles": "CCCN(CC)C(CC)C(=O)NC1=C(C=CC=C1C)C", "cid": 37497, "name": "Compound_37497", "mw": 276.42 }, { "smiles": "CCC[NH+](CC)C(CC)C(=O)NC1=C(C=CC=C1C)C.[Cl-]", "cid": 37498, "name": "Compound_37498", "mw": 312.88 }, { "smiles": "C[NH+]1CCC2=CC3=C(C(=C2C1O)OC)OCO3.[Cl-]", "cid": 37500, "name": "Compound_37500", "mw": 273.72 }, { "smiles": "C(CBr)C(Cl)Cl", "cid": 37502, "name": "Compound_37502", "mw": 191.88 }, { "smiles": "C(CO)NCCO.C(CO)NCCO.[O-]S(=O)(=O)[O-].[Co+2]", "cid": 37503, "name": "Compound_37503", "mw": 365.27 }, { "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=CC=C1)O)O.[Cl-]", "cid": 37504, "name": "Compound_37504", "mw": 245.75 }, { "smiles": "CC(C)(C)NCC(C1=CC(=CC=C1)O)O", "cid": 37505, "name": "Compound_37505", "mw": 209.29 }, { "smiles": "C(C(=C(C(Br)Br)Br)Br)(Br)Br", "cid": 37506, "name": "Compound_37506", "mw": 529.48 }, { "smiles": "CCOC(=O)C=CC(=O)N1CCN(C(C1)C)C(=O)C=CC(=O)OCC", "cid": 37507, "name": "Compound_37507", "mw": 352.39 }, { "smiles": "CC(=O)C(C)(C)OC", "cid": 37508, "name": "Compound_37508", "mw": 116.16 }, { "smiles": "CCOC(C)(C)C(=O)C", "cid": 37509, "name": "Compound_37509", "mw": 130.19 }, { "smiles": "CC(CN(C)C)O", "cid": 37511, "name": "Compound_37511", "mw": 103.16 }, { "smiles": "C1=C(SSC1=[NH2+])N.[Cl-]", "cid": 37512, "name": "Compound_37512", "mw": 168.67 }, { "smiles": "C1=C(SSC1=N)N", "cid": 37513, "name": "Compound_37513", "mw": 132.21 }, { "smiles": "CCCC[C@@H]1CCO[C@H]1C", "cid": 37514, "name": "Compound_37514", "mw": 142.24 }, { "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 37515, "name": "Compound_37515", "mw": 289.2 }, { "smiles": "C1=CC=C(C(=C1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 37516, "name": "Compound_37516", "mw": 289.2 }, { "smiles": "CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl", "cid": 37517, "name": "Compound_37517", "mw": 330.17 }, { "smiles": "COC1=CC=C(C=C1)C2=C(N=C(N2)C(F)(F)F)C3=CC=C(C=C3)OC", "cid": 37518, "name": "Compound_37518", "mw": 348.32 }, { "smiles": "CC(C=CC[N+](C)(C)C)[N+](C)(C)C.[Br-].[Br-]", "cid": 37519, "name": "Compound_37519", "mw": 346.15 }, { "smiles": "CCC(CC)OCC", "cid": 37521, "name": "Compound_37521", "mw": 116.2 }, { "smiles": "CC(C)(C)OC(=O)SCC1=CC=CO1", "cid": 37522, "name": "Compound_37522", "mw": 214.29 }, { "smiles": "CCC(C)N(C(C)CC)C(=O)SCC1=CC=CC=C1", "cid": 37523, "name": "Compound_37523", "mw": 279.45 }, { "smiles": "CC1(CC(CC(N1)(C)C)N)C", "cid": 37524, "name": "Compound_37524", "mw": 156.27 }, { "smiles": "CCCOC(=O)C1C2=C(C=C(C=C2)O)C(CN1C)O", "cid": 37525, "name": "Compound_37525", "mw": 265.31 }, { "smiles": "CCCCOC(=O)C1C2=C(C=C(C=C2)O)C(CN1C)O", "cid": 37526, "name": "Compound_37526", "mw": 279.34 }, { "smiles": "CC(C)COC(=O)C1C2=C(C=C(C=C2)O)C(CN1C)O", "cid": 37527, "name": "Compound_37527", "mw": 279.34 }, { "smiles": "C1CC(CCC1C2=CC=C(C=C2)F)[NH2+]CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", "cid": 37528, "name": "Compound_37528", "mw": 393.9 }, { "smiles": "C1CC(CCC1C2=CC=C(C=C2)F)NCCCC(=O)C3=CC=C(C=C3)F", "cid": 37529, "name": "Compound_37529", "mw": 357.44 }, { "smiles": "C[NH+](CCCC(=O)C1=CC=C(C=C1)F)C2CCC(CC2)C3=CC=C(C=C3)F.[Cl-]", "cid": 37530, "name": "Compound_37530", "mw": 407.93 }, { "smiles": "CN(CCCC(=O)C1=CC=C(C=C1)F)C2CCC(CC2)C3=CC=C(C=C3)F", "cid": 37531, "name": "Compound_37531", "mw": 371.47 }, { "smiles": "C1=CC=C(C(=C1)C2=NC3=C(S2)C=CC(=C3)CC(=O)O)O", "cid": 37532, "name": "Compound_37532", "mw": 285.32 }, { "smiles": "CN(C)C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)CC(=O)O", "cid": 37533, "name": "Compound_37533", "mw": 312.39 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)CC(=O)O", "cid": 37534, "name": "Compound_37534", "mw": 269.32 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)CC(=O)O", "cid": 37535, "name": "Compound_37535", "mw": 269.32 }, { "smiles": "CC1=C(C(=CC=C1)C2=NC3=C(S2)C=C(C=C3)CC(=O)O)O", "cid": 37536, "name": "Compound_37536", "mw": 299.35 }, { "smiles": "CC(C)C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)CC(=O)O", "cid": 37537, "name": "Compound_37537", "mw": 311.41 }, { "smiles": "C1=CC(=CC=C1C2=NC3=C(S2)C=CC(=C3)CC(=O)O)Cl", "cid": 37538, "name": "Compound_37538", "mw": 303.77 }, { "smiles": "COC1=C(C=C(C=C1)C2=NC3=C(S2)C=C(C=C3)CC(=O)O)OC", "cid": 37539, "name": "Compound_37539", "mw": 329.38 }, { "smiles": "CC(C)C1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)CC(=O)O", "cid": 37540, "name": "Compound_37540", "mw": 311.41 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F", "cid": 37541, "name": "Compound_37541", "mw": 332.28 }, { "smiles": "C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N", "cid": 37542, "name": "Compound_37542", "mw": 244.21 }, { "smiles": "CC1=C2C(=CC=C1)C3=CC4=CC=CC=C4C=C3S2", "cid": 37543, "name": "Compound_37543", "mw": 248.35 }, { "smiles": "C1=CC=C2C(=C1)N=CN2CNC3=CC=C(C=C3)C(=O)NN", "cid": 37544, "name": "Compound_37544", "mw": 281.32 }, { "smiles": "CCC(CC)OC", "cid": 37545, "name": "Compound_37545", "mw": 102.18 }, { "smiles": "CC1=NC2=CC=CC=C2N1CNC3=CC=C(C=C3)C(=O)NN", "cid": 37546, "name": "Compound_37546", "mw": 295.35 }, { "smiles": "CCC1=NC2=CC=CC=C2N1CNC3=CC=C(C=C3)C(=O)NN", "cid": 37547, "name": "Compound_37547", "mw": 309.37 }, { "smiles": "CCCC1=NC2=CC=CC=C2N1CNC3=CC=C(C=C3)C(=O)NN", "cid": 37548, "name": "Compound_37548", "mw": 323.4 }, { "smiles": "CC1=C(N=CC=C1)N(C)C(=O)C2=CC=C(C=C2)N", "cid": 37549, "name": "Compound_37549", "mw": 241.29 }, { "smiles": "CC1=C(N=CC=C1)NC(=O)C2=CC=CC=C2N", "cid": 37550, "name": "Compound_37550", "mw": 227.27 }, { "smiles": "CC1=C(N=CC=C1)NC(=O)C2=CC=C(C=C2)Cl", "cid": 37551, "name": "Compound_37551", "mw": 246.7 }, { "smiles": "CC1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)N", "cid": 37552, "name": "Compound_37552", "mw": 227.27 }, { "smiles": "CC1=NC(=CC=C1)NC(=O)C2=CC=C(C=C2)N", "cid": 37553, "name": "Compound_37553", "mw": 227.27 }, { "smiles": "C1=CC(=C(N=C1)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O", "cid": 37554, "name": "Compound_37554", "mw": 287.23 }, { "smiles": "CC(SC)SC(=O)OC(C)(C)C", "cid": 37555, "name": "Compound_37555", "mw": 208.35 }, { "smiles": "CC1=C(C=CN=C1)NC(=O)C2=CC=C(C=C2)N", "cid": 37556, "name": "Compound_37556", "mw": 227.27 }, { "smiles": "C1=CC(=CC=C1C(=O)NC2=NC=CN2)N", "cid": 37557, "name": "Compound_37557", "mw": 202.22 }, { "smiles": "C1=CC(=CC=C1C(=O)NC2=NNN=N2)N", "cid": 37558, "name": "Compound_37558", "mw": 204.19 }, { "smiles": "C1=CC=C2C(=C1)N=C(S2)NC(=O)C3=CC=C(C=C3)N", "cid": 37560, "name": "Compound_37560", "mw": 269.33 }, { "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", "cid": 37563, "name": "Compound_37563", "mw": 254.37 }, { "smiles": "CCOC(=O)C(=NNC1=CC(=CC=C1)Cl)C#N", "cid": 37564, "name": "Compound_37564", "mw": 251.67 }, { "smiles": "COC(=O)C(=NNC1=CC(=CC=C1)Cl)C#N", "cid": 37565, "name": "Compound_37565", "mw": 237.65 }, { "smiles": "CN(C)CCOC(=O)CC1=CC=CC=C1", "cid": 37566, "name": "Compound_37566", "mw": 207.27 }, { "smiles": "CCCCN1CC2CC(C(C(C1)C2(C3=CC=CC=C3)O)N4CCCC4)C", "cid": 37567, "name": "Compound_37567", "mw": 356.55 }, { "smiles": "CCC(=NCCCCCCN=C(C)CC)C", "cid": 37568, "name": "Compound_37568", "mw": 224.39 }, { "smiles": "CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)O)N)N)O", "cid": 37569, "name": "Compound_37569", "mw": 482.53 }, { "smiles": "COC1=CC=C(C=C1)CCCC[NH2+]CCSSCC[NH2+]CCCCC2=CC=C(C=C2)OC.[Cl-].[Cl-]", "cid": 37570, "name": "Compound_37570", "mw": 549.67 }, { "smiles": "COC1=CC=C(C=C1)CCCCNCCSSCCNCCCCC2=CC=C(C=C2)OC", "cid": 37571, "name": "Compound_37571", "mw": 476.75 }, { "smiles": "CC(C)C1=CC=CC=C1.CC(C)C1=CC=CC=C1OCCCC[NH2+]CCSSCC[NH2+]CCCCOC.[Cl-].[Cl-]", "cid": 37572, "name": "Compound_37572", "mw": 621.83 }, { "smiles": "CC(C)C1=CC=CC=C1OCCCCNCCSSCCNCCCCOC", "cid": 37573, "name": "Compound_37573", "mw": 428.71 }, { "smiles": "CC(=O)OCC[N+]1(CC1)C.[Cl-]", "cid": 37574, "name": "Compound_37574", "mw": 179.65 }, { "smiles": "CCCCCCCCCCCC[NH2+]CCNCCNCC(=O)O.[Cl-]", "cid": 37576, "name": "Compound_37576", "mw": 365.99 }, { "smiles": "CCN(CC)CCSC1=NC2=C(N1C)C=CC(=C2)[N+](=O)[O-]", "cid": 37578, "name": "Compound_37578", "mw": 308.41 }, { "smiles": "CN1CCN(CC1)CCSC2=NC3=C(N2C)C=CC(=C3)[N+](=O)[O-]", "cid": 37579, "name": "Compound_37579", "mw": 335.43 }, { "smiles": "CCC1=CC(=NC(=C1)C)C", "cid": 37580, "name": "Compound_37580", "mw": 135.21 }, { "smiles": "C1=CC(=CC(=C1)C(F)(F)F)C=C(C#N)C#N", "cid": 37582, "name": "Compound_37582", "mw": 222.17 }, { "smiles": "C1=CC(=CC=C1C=C(C#N)C#N)C#N", "cid": 37583, "name": "Compound_37583", "mw": 179.18 }, { "smiles": "COC1=CC=CC(=C1OC)C=C(C#N)C#N", "cid": 37584, "name": "Compound_37584", "mw": 214.22 }, { "smiles": "COC1=CC=CC(=C1O)C=C(C#N)C#N", "cid": 37585, "name": "Compound_37585", "mw": 200.2 }, { "smiles": "CN1CC(CC2C1CC3=C(NC4=CC=CC2=C34)Cl)CC#N", "cid": 37586, "name": "Compound_37586", "mw": 299.81 }, { "smiles": "C1CCC(CC1)C2=NC3=CC=CC=C3N2", "cid": 37587, "name": "Compound_37587", "mw": 200.29 }, { "smiles": "CCCCCCCC(C=C[C@H]1C(CC(C1CC=CCCCC(=O)O)O)O)O", "cid": 37588, "name": "Compound_37588", "mw": 382.54 }, { "smiles": "CC(C1=CC2=C(C=C1)C3=CC=CC=C3C2)C(=O)O", "cid": 37589, "name": "Compound_37589", "mw": 238.29 }, { "smiles": "CC(C)C(=O)CO", "cid": 37590, "name": "Compound_37590", "mw": 102.13 }, { "smiles": "CN1C(=O)C[NH+]=C(C2=C1C=CC(=C2)OC(F)(F)F)C3=CC=CC=C3.OS(=O)(=O)[O-]", "cid": 37591, "name": "Compound_37591", "mw": 432.38 }, { "smiles": "C1C(=NC2=C(C=C(C=C2)[N+](=O)[O-])N(C1=O)C3=CC=CC=C3)N", "cid": 37594, "name": "Compound_37594", "mw": 296.29 }, { "smiles": "CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CCOC5=O)O)C)OC6C(C(C(C(O6)CO)O)O)O", "cid": 37595, "name": "Compound_37595", "mw": 536.66 }, { "smiles": "C1C(=NC2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3)N", "cid": 37596, "name": "Compound_37596", "mw": 285.73 }, { "smiles": "C1C(=NC2=C(C=C(C=C2)Br)N(C1=O)C3=CC=CC=C3)N", "cid": 37597, "name": "Compound_37597", "mw": 330.19 }, { "smiles": "C1C(=NC2=C(C=C(C=C2)C(F)(F)F)N(C1=O)C3=CC=CC=C3)N", "cid": 37598, "name": "Compound_37598", "mw": 319.29 }, { "smiles": "CN(C)C1=NC2=C(C=C(C=C2)C(F)(F)F)N(C(=O)C1)C3=CC=CC=C3", "cid": 37599, "name": "Compound_37599", "mw": 347.34 }, { "smiles": "C1CC1C[NH+]2CCC3=CC=CC=C3C2.[Cl-]", "cid": 37602, "name": "Compound_37602", "mw": 223.75 }, { "smiles": "C1CC1CN2CCC3=CC=CC=C3C2", "cid": 37603, "name": "Compound_37603", "mw": 187.29 }, { "smiles": "C1CC(C1)C[NH+]2CCC3=CC=CC=C3C2.[Cl-]", "cid": 37604, "name": "Compound_37604", "mw": 237.77 }, { "smiles": "C1CC(C1)CN2CCC3=CC=CC=C3C2", "cid": 37605, "name": "Compound_37605", "mw": 201.31 }, { "smiles": "C[NH+](C)CCCC1(CCCSC2=CC=CC=C21)C3=CC=CC=C3.OS(=O)(=O)[O-]", "cid": 37606, "name": "Compound_37606", "mw": 423.6 }, { "smiles": "CN(C)CCCC1(CCCSC2=CC=CC=C21)C3=CC=CC=C3", "cid": 37607, "name": "Compound_37607", "mw": 325.52 }, { "smiles": "CCCCN1CCC[C@H](C1)OC(=O)NC2=C(C=CC=C2C)C", "cid": 37608, "name": "Compound_37608", "mw": 304.43 }, { "smiles": "C(CCCCC(=O)O)CCCCCl", "cid": 37609, "name": "Compound_37609", "mw": 206.71 }, { "smiles": "CCC1=CC2=C(C=C1)NC(=C2)C(=O)OCC", "cid": 37610, "name": "Compound_37610", "mw": 217.27 }, { "smiles": "C[NH2+]C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42.[Br-]", "cid": 37611, "name": "Compound_37611", "mw": 380.29 }, { "smiles": "CNC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 37612, "name": "Compound_37612", "mw": 299.38 }, { "smiles": "C1=CC(=C(C=C1Cl)C=C(C#N)C#N)[N+](=O)[O-]", "cid": 37613, "name": "Compound_37613", "mw": 233.61 }, { "smiles": "CON1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O", "cid": 37614, "name": "Compound_37614", "mw": 263.2 }, { "smiles": "CCOC(=O)C1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2", "cid": 37615, "name": "Compound_37615", "mw": 285.3 }, { "smiles": "C1=CC=C(C=C1)NC(=O)OC2=CC=C(C=C2)C#N", "cid": 37616, "name": "Compound_37616", "mw": 238.25 }, { "smiles": "CC(=O)C1=CC=C(C=C1)OC(=O)NC2=CC=CC=C2", "cid": 37617, "name": "Compound_37617", "mw": 255.27 }, { "smiles": "C1=CC=C(C=C1)NC(=O)OC2=CC=CC(=C2)C=O", "cid": 37618, "name": "Compound_37618", "mw": 241.25 }, { "smiles": "CCCCCCCCC[N+](C)(C)C.[I-]", "cid": 37619, "name": "Compound_37619", "mw": 313.27 }, { "smiles": "C1=CC=C(C=C1)NC(=O)OC2=CC=C(C=C2)C=O", "cid": 37621, "name": "Compound_37621", "mw": 241.25 }, { "smiles": "C=C(C(Cl)Cl)Cl", "cid": 37622, "name": "Compound_37622", "mw": 145.42 }, { "smiles": "CC1([C@H](N2[C@@H](S1)[C@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C", "cid": 37624, "name": "Compound_37624", "mw": 461.5 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C", "cid": 37625, "name": "Compound_37625", "mw": 461.5 }, { "smiles": "CCCC[NH+](CCCC)CC(C1=CC2=CC=CC=C2C3=C1SC=C3)O.[Cl-]", "cid": 37626, "name": "Compound_37626", "mw": 392.01 }, { "smiles": "CCCCN(CCCC)CC(C1=CC2=CC=CC=C2C3=C1SC=C3)O", "cid": 37627, "name": "Compound_37627", "mw": 355.55 }, { "smiles": "CCCC[NH+](CCCC)CC(C1=C2C(=C3C=C(C=CC3=C1)Br)C=CS2)O.[Cl-]", "cid": 37628, "name": "Compound_37628", "mw": 470.9 }, { "smiles": "CCCCN(CCCC)CC(C1=C2C(=C3C=C(C=CC3=C1)Br)C=CS2)O", "cid": 37629, "name": "Compound_37629", "mw": 434.44 }, { "smiles": "C1CC2=C(CC1[NH3+])C=CC(=C2O)O.[Br-]", "cid": 37630, "name": "Compound_37630", "mw": 260.13 }, { "smiles": "C1CC2=C(CC1N)C=CC(=C2O)O", "cid": 37631, "name": "Compound_37631", "mw": 179.22 }, { "smiles": "CN(C)CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4", "cid": 37632, "name": "Compound_37632", "mw": 351.84 }, { "smiles": "CC1(CN(C2=CC=CC=C21)CCN3CCCCC3)C4=CC=CC=C4", "cid": 37634, "name": "Compound_37634", "mw": 320.48 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CCCN3CCOCC3)C4=CC=CC=C4", "cid": 37636, "name": "Compound_37636", "mw": 350.46 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CC[NH+](C)C)C3=CC=CC=C3.[Cl-]", "cid": 37637, "name": "Compound_37637", "mw": 344.89 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=CC=C3", "cid": 37638, "name": "Compound_37638", "mw": 308.42 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CC[NH+](CC)CC)C3=CC=CC=C3.[Cl-]", "cid": 37639, "name": "Compound_37639", "mw": 372.94 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCN(CC)CC)C3=CC=CC=C3", "cid": 37640, "name": "Compound_37640", "mw": 336.48 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CC[NH+]3CCCCC3)C4=CC=CC=C4.[Cl-]", "cid": 37641, "name": "Compound_37641", "mw": 384.95 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCN3CCCCC3)C4=CC=CC=C4", "cid": 37642, "name": "Compound_37642", "mw": 348.49 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCC[NH+](C)C)C3=CC=CC=C3.[Cl-]", "cid": 37643, "name": "Compound_37643", "mw": 358.91 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCCN(C)C)C3=CC=CC=C3", "cid": 37644, "name": "Compound_37644", "mw": 322.45 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCC[NH+](CC)CC)C3=CC=CC=C3.[Cl-]", "cid": 37645, "name": "Compound_37645", "mw": 386.97 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCCN(CC)CC)C3=CC=CC=C3", "cid": 37646, "name": "Compound_37646", "mw": 350.51 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCC[NH+]3CCCCC3)C4=CC=CC=C4.[Cl-]", "cid": 37647, "name": "Compound_37647", "mw": 398.98 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCCN3CCCCC3)C4=CC=CC=C4", "cid": 37648, "name": "Compound_37648", "mw": 362.52 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCC[NH+]3CCOCC3)C4=CC=CC=C4.[Cl-]", "cid": 37649, "name": "Compound_37649", "mw": 400.95 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCCN3CCOCC3)C4=CC=CC=C4", "cid": 37650, "name": "Compound_37650", "mw": 364.49 }, { "smiles": "CC1(CN(C2=CC=CC=C21)CCN(C)C)C3=CC=CC=C3", "cid": 37652, "name": "Compound_37652", "mw": 280.41 }, { "smiles": "CC[NH+](CC)CC[NH+]1CC(C2=CC=CC=C21)(C)C3=CC=CC=C3.[Cl-].[Cl-]", "cid": 37653, "name": "Compound_37653", "mw": 381.39 }, { "smiles": "CCN(CC)CCN1CC(C2=CC=CC=C21)(C)C3=CC=CC=C3", "cid": 37654, "name": "Compound_37654", "mw": 308.47 }, { "smiles": "CC1(CN(C2=CC=CC=C21)CC[NH+]3CCOCC3)C4=CC=CC=C4.C(=O)(C(=O)[O-])O", "cid": 37655, "name": "Compound_37655", "mw": 412.49 }, { "smiles": "CC1(CN(C2=CC=CC=C21)CCN3CCOCC3)C4=CC=CC=C4", "cid": 37656, "name": "Compound_37656", "mw": 322.45 }, { "smiles": "CC1(C[NH+](C2=CC=CC=C21)CCC[NH+](C)C)C3=CC=CC=C3.[Cl-].[Cl-]", "cid": 37657, "name": "Compound_37657", "mw": 367.36 }, { "smiles": "CC1(CN(C2=CC=CC=C21)CCCN(C)C)C3=CC=CC=C3", "cid": 37658, "name": "Compound_37658", "mw": 294.44 }, { "smiles": "CC[NH+](CC)CCC[NH+]1CC(C2=CC=CC=C21)(C)C3=CC=CC=C3.[Cl-].[Cl-]", "cid": 37659, "name": "Compound_37659", "mw": 395.42 }, { "smiles": "CCN(CC)CCCN1CC(C2=CC=CC=C21)(C)C3=CC=CC=C3", "cid": 37660, "name": "Compound_37660", "mw": 322.5 }, { "smiles": "CC1(CN(C2=CC=CC=C21)CCCN3CCCCC3)C4=CC=CC=C4", "cid": 37662, "name": "Compound_37662", "mw": 334.51 }, { "smiles": "CCC1(CN(C2=CC=CC=C21)CCN(C)C)C3=CC=CC=C3", "cid": 37664, "name": "Compound_37664", "mw": 294.44 }, { "smiles": "CCC1(CN(C2=CC=CC=C21)CCN(CC)CC)C3=CC=CC=C3", "cid": 37666, "name": "Compound_37666", "mw": 322.5 }, { "smiles": "CCC1(CN(C2=CC=CC=C21)CC[NH+]3CCCCC3)C4=CC=CC=C4.C(=O)(C(=O)[O-])O", "cid": 37667, "name": "Compound_37667", "mw": 424.54 }, { "smiles": "CCC1(CN(C2=CC=CC=C21)CCN3CCCCC3)C4=CC=CC=C4", "cid": 37668, "name": "Compound_37668", "mw": 334.51 }, { "smiles": "CCC1(C(NC2=CC=CC=C21)CC[NH+]3CCOCC3)C4=CC=CC=C4.C(=O)(C(=O)[O-])O", "cid": 37669, "name": "Compound_37669", "mw": 426.51 }, { "smiles": "CCC1(C(NC2=CC=CC=C21)CCN3CCOCC3)C4=CC=CC=C4", "cid": 37670, "name": "Compound_37670", "mw": 336.48 }, { "smiles": "CCC1(CN(C2=CC=CC=C21)CCCN(C)C)C3=CC=CC=C3", "cid": 37672, "name": "Compound_37672", "mw": 308.47 }, { "smiles": "CCC1(C[NH+](C2=CC=CC=C21)CCC[NH+](CC)CC)C3=CC=CC=C3.[Cl-].[Cl-]", "cid": 37673, "name": "Compound_37673", "mw": 409.44 }, { "smiles": "CCC1(CN(C2=CC=CC=C21)CCCN(CC)CC)C3=CC=CC=C3", "cid": 37674, "name": "Compound_37674", "mw": 336.52 }, { "smiles": "CCC1(C[NH+](C2=CC=CC=C21)CCC[NH+]3CCCCC3)C4=CC=CC=C4.[Cl-].[Cl-]", "cid": 37675, "name": "Compound_37675", "mw": 421.46 }, { "smiles": "CCC1(CN(C2=CC=CC=C21)CCCN3CCCCC3)C4=CC=CC=C4", "cid": 37676, "name": "Compound_37676", "mw": 348.53 }, { "smiles": "CCC1(C(NC2=CC=CC=C21)CCC[NH+]3CCOCC3)C4=CC=CC=C4.C(=O)(C(=O)[O-])O", "cid": 37677, "name": "Compound_37677", "mw": 440.54 }, { "smiles": "CCC1(C(NC2=CC=CC=C21)CCCN3CCOCC3)C4=CC=CC=C4", "cid": 37678, "name": "Compound_37678", "mw": 350.51 }, { "smiles": "CC(C)C1=C(C2=CC=CC=C2N1)C(=N)C3=CN=CC=C3", "cid": 37679, "name": "Compound_37679", "mw": 263.34 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC[NH2+]C)C3=CC=CC=C3.[Cl-]", "cid": 37680, "name": "Compound_37680", "mw": 316.83 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CCNC)C3=CC=CC=C3", "cid": 37681, "name": "Compound_37681", "mw": 280.37 }, { "smiles": "CC[NH2+]CCN1C2=CC=CC=C2C(C1=O)(C)C3=CC=CC=C3.[Cl-]", "cid": 37682, "name": "Compound_37682", "mw": 330.86 }, { "smiles": "CCNCCN1C2=CC=CC=C2C(C1=O)(C)C3=CC=CC=C3", "cid": 37683, "name": "Compound_37683", "mw": 294.4 }, { "smiles": "CC[NH2+]CCCN1C2=CC=CC=C2C(C1=O)(C)C3=CC=CC=C3.[Cl-]", "cid": 37684, "name": "Compound_37684", "mw": 344.89 }, { "smiles": "CCNCCCN1C2=CC=CC=C2C(C1=O)(C)C3=CC=CC=C3", "cid": 37685, "name": "Compound_37685", "mw": 308.43 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CC[NH2+]C)C3=CC=CC=C3.[Cl-]", "cid": 37686, "name": "Compound_37686", "mw": 330.86 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCNC)C3=CC=CC=C3", "cid": 37687, "name": "Compound_37687", "mw": 294.4 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CC[NH2+]CC)C3=CC=CC=C3.[Cl-]", "cid": 37688, "name": "Compound_37688", "mw": 344.89 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCNCC)C3=CC=CC=C3", "cid": 37689, "name": "Compound_37689", "mw": 308.42 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCC[NH2+]CC)C3=CC=CC=C3.[Cl-]", "cid": 37690, "name": "Compound_37690", "mw": 358.91 }, { "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCCNCC)C3=CC=CC=C3", "cid": 37691, "name": "Compound_37691", "mw": 322.45 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC[NH+](C)C)C3=CC=CC=C3.[Cl-]", "cid": 37692, "name": "Compound_37692", "mw": 330.86 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=CC=C3", "cid": 37693, "name": "Compound_37693", "mw": 294.4 }, { "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2C(C1=O)(C)C3=CC=CC=C3.[Cl-]", "cid": 37694, "name": "Compound_37694", "mw": 358.91 }, { "smiles": "CCN(CC)CCN1C2=CC=CC=C2C(C1=O)(C)C3=CC=CC=C3", "cid": 37695, "name": "Compound_37695", "mw": 322.45 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC[NH+]3CCCCC3)C4=CC=CC=C4.[Cl-]", "cid": 37696, "name": "Compound_37696", "mw": 370.92 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CCN3CCCCC3)C4=CC=CC=C4", "cid": 37697, "name": "Compound_37697", "mw": 334.46 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC[NH+]3CCOCC3)C4=CC=CC=C4.[Cl-]", "cid": 37698, "name": "Compound_37698", "mw": 372.9 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CCN3CCOCC3)C4=CC=CC=C4", "cid": 37699, "name": "Compound_37699", "mw": 336.44 }, { "smiles": "CC[NH+](CC)CCCN1C2=CC=CC=C2C(C1=O)(C)C3=CC=CC=C3.C(=O)(C(=O)[O-])O", "cid": 37700, "name": "Compound_37700", "mw": 426.51 }, { "smiles": "CCN(CC)CCCN1C2=CC=CC=C2C(C1=O)(C)C3=CC=CC=C3", "cid": 37701, "name": "Compound_37701", "mw": 336.48 }, { "smiles": "C1CCC(CC1)[NH+](CCC2=CC=CC=C2)CC(C3=CC=CC=C3)O.[Cl-]", "cid": 37703, "name": "Compound_37703", "mw": 359.94 }, { "smiles": "C1CCC(CC1)N(CCC2=CC=CC=C2)CC(C3=CC=CC=C3)O", "cid": 37704, "name": "Compound_37704", "mw": 323.48 }, { "smiles": "C=CCOC1C(OC(O1)C(OCC=C)OCC=C)OCC=C", "cid": 37705, "name": "Compound_37705", "mw": 312.36 }, { "smiles": "CC(=O)OC1=C(C=C(C=C1Cl)Cl)[N+](=O)[O-]", "cid": 37706, "name": "Compound_37706", "mw": 250.04 }, { "smiles": "C1=CC(=C(C=C1CC(C(=O)O)[NH3+])CC(=O)O)CC(=O)O.[Cl-]", "cid": 37707, "name": "Compound_37707", "mw": 317.73 }, { "smiles": "C1=CC(=C(C=C1CC(C(=O)O)N)CC(=O)O)CC(=O)O", "cid": 37708, "name": "Compound_37708", "mw": 281.26 }, { "smiles": "CC(=NNC(=NN=C(C)CC1(C(=O)NC(=O)NC1=O)CC=C)N)CC2(C(=O)NC(=O)NC2=O)CC=C", "cid": 37709, "name": "Compound_37709", "mw": 501.5 }, { "smiles": "C1=CC=C(C=C1)COC(=O)C(CC2=CC(=C(C=C2)O)O)[NH3+].[Cl-]", "cid": 37711, "name": "Compound_37711", "mw": 323.78 }, { "smiles": "C1=CC=C(C=C1)COC(=O)C(CC2=CC(=C(C=C2)O)O)N", "cid": 37712, "name": "Compound_37712", "mw": 287.31 }, { "smiles": "C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-].C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]", "cid": 37713, "name": "Compound_37713", "mw": 502.35 }, { "smiles": "CCCOC(=O)O", "cid": 37714, "name": "Compound_37714", "mw": 104.1 }, { "smiles": "C1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1NC2C=C([C@@H]([C@H]([C@@H]2O)O)O)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO", "cid": 37716, "name": "Compound_37716", "mw": 497.49 }, { "smiles": "C1CN=C(N[C@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(=CNC(=O)N)C(=O)N2)CNC(=O)C[C@H](CCCN)N)CO)N)N", "cid": 37717, "name": "Compound_37717", "mw": 668.72 }, { "smiles": "CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Cl-]", "cid": 37718, "name": "Compound_37718", "mw": 566.99 }, { "smiles": "C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O", "cid": 37720, "name": "Compound_37720", "mw": 602.5 }, { "smiles": "C1=CC(=C(C=C1C(C[NH3+])O)F)O.[Cl-]", "cid": 37721, "name": "Compound_37721", "mw": 207.63 }, { "smiles": "C1=CC(=C(C=C1C(CN)O)F)O", "cid": 37722, "name": "Compound_37722", "mw": 171.17 }, { "smiles": "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)O", "cid": 37723, "name": "Compound_37723", "mw": 1153.0 }, { "smiles": "CCNC1=NC(=NC(=N1)SC)NC(C)(C)C.CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl", "cid": 37724, "name": "Compound_37724", "mw": 454.04 }, { "smiles": "CN1C(=O)CC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3", "cid": 37725, "name": "Compound_37725", "mw": 284.75 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CCC[NH+](C)C)C3=CC=CC=C3.C(=O)(C(=O)[O-])O", "cid": 37726, "name": "Compound_37726", "mw": 398.46 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CCCN(C)C)C3=CC=CC=C3", "cid": 37727, "name": "Compound_37727", "mw": 308.42 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=O)CCCN3CCCCC3)C4=CC=CC=C4", "cid": 37729, "name": "Compound_37729", "mw": 348.49 }, { "smiles": "C[NH+]1C(=O)C=C2C=C(C(=CC2=C1CC3=CC(=C(C=C3)OC)OC)OC)OC.[Cl-]", "cid": 37730, "name": "Compound_37730", "mw": 405.88 }, { "smiles": "CN1C(=O)C=C2C=C(C(=CC2=C1CC3=CC(=C(C=C3)OC)OC)OC)OC", "cid": 37731, "name": "Compound_37731", "mw": 369.42 }, { "smiles": "CNCCOC1=CC=CC=C1", "cid": 37732, "name": "Compound_37732", "mw": 151.21 }, { "smiles": "CCC(=O)OC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2", "cid": 37733, "name": "Compound_37733", "mw": 290.27 }, { "smiles": "C=CC(=O)CC1=CC=CC=C1", "cid": 37734, "name": "Compound_37734", "mw": 146.19 }, { "smiles": "C(C(C(=O)NN)NC(=O)N)C(=O)NN", "cid": 37735, "name": "Compound_37735", "mw": 204.19 }, { "smiles": "CCCCCCC1=CC(=C(C=C1O)O)C=O", "cid": 37737, "name": "Compound_37737", "mw": 222.28 }, { "smiles": "C[NH+](C)CCCC1(CCCOC2=C1C=CC(=C2)Cl)O.[Cl-]", "cid": 37738, "name": "Compound_37738", "mw": 320.26 }, { "smiles": "CN(C)CCCC1(CCCOC2=C1C=CC(=C2)Cl)O", "cid": 37739, "name": "Compound_37739", "mw": 283.8 }, { "smiles": "CN(C)CCCC1=CCCOC2=C1C=CC(=C2)Cl", "cid": 37741, "name": "Compound_37741", "mw": 265.78 }, { "smiles": "C1CCN(CC1)CC2CCOC3=C(C2=O)C=CC(=C3)Cl", "cid": 37743, "name": "Compound_37743", "mw": 293.79 }, { "smiles": "CC(=O)OC1[C@@H](CCOC2=C1C=CC(=C2)Cl)C[NH+]3CCCCC3.[Cl-]", "cid": 37744, "name": "Compound_37744", "mw": 374.31 }, { "smiles": "CC(=O)OC1[C@@H](CCOC2=C1C=CC(=C2)Cl)CN3CCCCC3", "cid": 37745, "name": "Compound_37745", "mw": 337.85 }, { "smiles": "C1CC[NH+](CC1)CC2CCOC3=C([C@]2(C4=CC=CC=C4)O)C=CC(=C3)Cl.[Cl-]", "cid": 37746, "name": "Compound_37746", "mw": 408.37 }, { "smiles": "C1CCN(CC1)CC2CCOC3=C([C@]2(C4=CC=CC=C4)O)C=CC(=C3)Cl", "cid": 37747, "name": "Compound_37747", "mw": 371.91 }, { "smiles": "CN1CCC2=C(C1)C=CC=C2NC(=O)C3=CC=CC=C3Cl", "cid": 37748, "name": "Compound_37748", "mw": 300.79 }, { "smiles": "CN1CCC2=C(C1)C=CC=C2NC(=O)C3=CC=CC=C3Br", "cid": 37749, "name": "Compound_37749", "mw": 345.24 }, { "smiles": "CCOC(=O)CCCOC1=CC(=CC=C1)Cl", "cid": 37750, "name": "Compound_37750", "mw": 242.7 }, { "smiles": "C1=CC(=CC(=C1)Cl)OCCCC(=O)N", "cid": 37751, "name": "Compound_37751", "mw": 213.66 }, { "smiles": "CN(C)CCON=C1CCCOC2=C1C=CC(=C2)Cl", "cid": 37753, "name": "Compound_37753", "mw": 282.77 }, { "smiles": "C1CC(C2=C(C=C(C=C2)Cl)OC1)[NH3+].[Cl-]", "cid": 37754, "name": "Compound_37754", "mw": 234.13 }, { "smiles": "C1CC(C2=C(C=C(C=C2)Cl)OC1)N", "cid": 37755, "name": "Compound_37755", "mw": 197.66 }, { "smiles": "CNC1CCCOC2=C1C=CC(=C2)Cl", "cid": 37757, "name": "Compound_37757", "mw": 211.69 }, { "smiles": "C[NH+](C)C1CCCOC2=C1C=CC(=C2)Cl.[Cl-]", "cid": 37758, "name": "Compound_37758", "mw": 262.18 }, { "smiles": "CN(C)C1CCCOC2=C1C=CC(=C2)Cl", "cid": 37759, "name": "Compound_37759", "mw": 225.72 }, { "smiles": "C[NH+](CC=C)C1CCCOC2=C1C=CC(=C2)Cl.[Cl-]", "cid": 37760, "name": "Compound_37760", "mw": 288.22 }, { "smiles": "CN(CC=C)C1CCCOC2=C1C=CC(=C2)Cl", "cid": 37761, "name": "Compound_37761", "mw": 251.76 }, { "smiles": "C[NH+](CC#C)C1CCCOC2=C1C=CC(=C2)Cl.[Cl-]", "cid": 37762, "name": "Compound_37762", "mw": 286.2 }, { "smiles": "CN(CC#C)C1CCCOC2=C1C=CC(=C2)Cl", "cid": 37763, "name": "Compound_37763", "mw": 249.74 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1)O)O", "cid": 37764, "name": "Compound_37764", "mw": 179.22 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)O", "cid": 37766, "name": "Compound_37766", "mw": 244.29 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C", "cid": 37767, "name": "Compound_37767", "mw": 714.1 }, { "smiles": "C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N", "cid": 37768, "name": "Compound_37768", "mw": 585.61 }, { "smiles": "COC1=CC=CC=C1OCCN=C(N)[NH+]2CCC3=CC(=C(C=C3C2)OC)OC.[Br-]", "cid": 37769, "name": "Compound_37769", "mw": 466.38 }, { "smiles": "COC1=CC=CC=C1OCCN=C(N)N2CCC3=CC(=C(C=C3C2)OC)OC", "cid": 37770, "name": "Compound_37770", "mw": 385.46 }, { "smiles": "CCOC1=C(C=C(C=C1)CC2=C3C=C(C(=CC3=CC(=O)[NH+]2C)OCC)OCC)OCC.[Cl-]", "cid": 37771, "name": "Compound_37771", "mw": 461.99 }, { "smiles": "CCOC1=C(C=C(C=C1)CC2=C3C=C(C(=CC3=CC(=O)N2C)OCC)OCC)OCC", "cid": 37772, "name": "Compound_37772", "mw": 425.53 }, { "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NCSCNC(=O)OC2=CC=CC=C2OC(C)C", "cid": 37773, "name": "Compound_37773", "mw": 448.54 }, { "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)NCSCNC(=O)OC2=CC=CC(=C2)C(C)C", "cid": 37774, "name": "Compound_37774", "mw": 416.54 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)SC(=N2)C3=CC=CC=C3", "cid": 37775, "name": "Compound_37775", "mw": 253.33 }, { "smiles": "CCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]", "cid": 37781, "name": "Compound_37781", "mw": 452.21 }, { "smiles": "CCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCC)O)C", "cid": 37783, "name": "Compound_37783", "mw": 504.62 }, { "smiles": "CCOC(=O)C(C1=CC=CC=C1)SP(=O)(OC)SC", "cid": 37784, "name": "Compound_37784", "mw": 320.37 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)[C@H]([C@@H](C5=CC=CC(=C54)C=C3)O)O", "cid": 37785, "name": "Compound_37785", "mw": 286.33 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C5C(O5)C6=CC=CC(=C64)C=C3", "cid": 37786, "name": "Compound_37786", "mw": 268.31 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=C(C5=CC=CC(=C54)C=C3)O", "cid": 37787, "name": "Compound_37787", "mw": 268.31 }, { "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=C(C=C4)Cl)OCO3)CC(=O)O", "cid": 37788, "name": "Compound_37788", "mw": 371.78 }, { "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=C(C=C4)F)OCO3)CC(=O)O", "cid": 37789, "name": "Compound_37789", "mw": 355.32 }, { "smiles": "CC1=CC=C(C=C1)C(=O)N2C(=C(C3=CC4=C(C=C32)OCO4)CC(=O)O)C", "cid": 37790, "name": "Compound_37790", "mw": 351.36 }, { "smiles": "C1C2CC3(CC1CC(C2)(C3)C(=O)O)C4=CC=CC=C4", "cid": 37791, "name": "Compound_37791", "mw": 256.34 }, { "smiles": "CCCCOC(=O)C1=CC(=CC(=C1)O)O.CCCCOC(=O)C1=CC(=CC(=C1)O)O.O", "cid": 37793, "name": "Compound_37793", "mw": 438.47 }, { "smiles": "CCCCOC(=O)C1=CC(=CC(=C1)O)O", "cid": 37794, "name": "Compound_37794", "mw": 210.23 }, { "smiles": "CCCCCCCOC(=O)C1=CC(=CC(=C1)O)O", "cid": 37795, "name": "Compound_37795", "mw": 252.31 }, { "smiles": "CNCCC1=CN(C2=CC=CC=C21)C", "cid": 37796, "name": "Compound_37796", "mw": 188.27 }, { "smiles": "CC[N+](C)(CC)CCC(=O)OCC[N+](C)(C)C.[I-].[I-]", "cid": 37797, "name": "Compound_37797", "mw": 500.2 }, { "smiles": "C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)Br", "cid": 37799, "name": "Compound_37799", "mw": 384.25 }, { "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C=CC4=CC=CC=C4)OCO3)CC(=O)O", "cid": 37800, "name": "Compound_37800", "mw": 363.37 }, { "smiles": "CC(C1=CC=CC2=C1OC=C2C3=CC=CC=C3)C(=O)O", "cid": 37801, "name": "Compound_37801", "mw": 266.3 }, { "smiles": "CN(C)C(C#N)C1=CC(=C(C=C1)OC)OC", "cid": 37802, "name": "Compound_37802", "mw": 220.27 }, { "smiles": "C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)Cl", "cid": 37803, "name": "Compound_37803", "mw": 257.55 }, { "smiles": "C1=CC=C(C(=C1)C2=C(C=C(C=C2)Cl)Cl)Cl", "cid": 37804, "name": "Compound_37804", "mw": 257.55 }, { "smiles": "C1=CC=C(C(=C1)C2=CC(=CC(=C2)Cl)Cl)Cl", "cid": 37805, "name": "Compound_37805", "mw": 257.55 }, { "smiles": "C1=CC(=CC(=C1)Cl)C2=CC(=C(C=C2)Cl)Cl", "cid": 37806, "name": "Compound_37806", "mw": 257.55 }, { "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "cid": 37807, "name": "Compound_37807", "mw": 326.44 }, { "smiles": "CCC1=C(C2=CC=CC=C2O1)CC3=NCCN3", "cid": 37808, "name": "Compound_37808", "mw": 228.29 }, { "smiles": "CN1CCC2=C(CC1)N(C3=CC=CC=C23)CCCN(C)C", "cid": 37809, "name": "Compound_37809", "mw": 285.44 }, { "smiles": "CC1=CC2=C(C=C1)N(C3=C2CCN(CC3)C)CCCN(C)C", "cid": 37810, "name": "Compound_37810", "mw": 299.46 }, { "smiles": "CN(C)CCN1C2=CC=CC=C2C3=C1C4=CC=CC=C4OCC3", "cid": 37811, "name": "Compound_37811", "mw": 306.41 }, { "smiles": "CC1=CC2=C(C=C1)N(C3=C2CCOC4=CC=CC=C43)CCN(C)C", "cid": 37812, "name": "Compound_37812", "mw": 320.44 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2C3=C1C4=CC=CC=C4OCC3", "cid": 37813, "name": "Compound_37813", "mw": 320.44 }, { "smiles": "CC1=CC2=C(C=C1)N(C3=C2CCOC4=CC=CC=C43)CCCN(C)C", "cid": 37814, "name": "Compound_37814", "mw": 334.46 }, { "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)Cl)C3=C1C4=CC=CC=C4OCC3", "cid": 37815, "name": "Compound_37815", "mw": 354.88 }, { "smiles": "CCN(CC)C(=O)N[C@H]1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C", "cid": 37816, "name": "Compound_37816", "mw": 340.47 }, { "smiles": "CC(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O", "cid": 37817, "name": "Compound_37817", "mw": 604.71 }, { "smiles": "CC1=CC=C(C=C1)NN=C[N+](=O)[O-]", "cid": 37818, "name": "Compound_37818", "mw": 179.18 }, { "smiles": "C1=C(ON=C1)CCCC2=CC=NO2", "cid": 37819, "name": "Compound_37819", "mw": 178.19 }, { "smiles": "CCC(COCCOC1=C(C=C(C(=C1I)NC(=O)C)I)I)C(=O)O", "cid": 37822, "name": "Compound_37822", "mw": 673.02 }, { "smiles": "C[NH+]1CCN(CC1)C2CCCC3=C2C4=CN=CN=C4S3.[Cl-]", "cid": 37823, "name": "Compound_37823", "mw": 324.88 }, { "smiles": "CN1CCN(CC1)C2CCCC3=C2C4=CN=CN=C4S3", "cid": 37824, "name": "Compound_37824", "mw": 288.42 }, { "smiles": "C1CN=C2C(C3=CC=CC=C3N2C1)(C4=CC(=CC=C4)Cl)O", "cid": 37825, "name": "Compound_37825", "mw": 298.77 }, { "smiles": "CC(C)(C)C1SCCS1", "cid": 37826, "name": "Compound_37826", "mw": 162.32 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)OCC(C([C@H]5[C@@H]([C@H](C[C@](O5)(C(=O)O)O)O)NC(=O)C)O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O", "cid": 37827, "name": "Compound_37827", "mw": 1546.84 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2Br)CBr", "cid": 37828, "name": "Compound_37828", "mw": 299.99 }, { "smiles": "C=CCN(CC=C)C(=O)C(Cl)Cl", "cid": 37829, "name": "Compound_37829", "mw": 208.09 }, { "smiles": "CC[NH+](CC)CCCC(=O)C1=CC2=C(C=C1)SC3=C(C2)C=C(C=C3)C(=O)CCC[NH+](CC)CC.[Cl-].[Cl-]", "cid": 37830, "name": "Compound_37830", "mw": 553.64 }, { "smiles": "CCN(CC)CCCC(=O)C1=CC2=C(C=C1)SC3=C(C2)C=C(C=C3)C(=O)CCCN(CC)CC", "cid": 37831, "name": "Compound_37831", "mw": 480.72 }, { "smiles": "CC1=C(C(=O)NC2=CC=CC=C12)Br", "cid": 37832, "name": "Compound_37832", "mw": 238.08 }, { "smiles": "C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC)C.[Cl-]", "cid": 37833, "name": "Compound_37833", "mw": 377.87 }, { "smiles": "C1CON2C1=NC3=CC=CC=C3C2=O", "cid": 37835, "name": "Compound_37835", "mw": 188.19 }, { "smiles": "CC1CON2C1=NC3=CC=CC=C3C2=O", "cid": 37836, "name": "Compound_37836", "mw": 202.21 }, { "smiles": "C[C@]12CCC3C([C@]1(CCC2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)C6=CC=CC=C6)C=O)O", "cid": 37837, "name": "Compound_37837", "mw": 508.61 }, { "smiles": "CN1CCC(CC1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O", "cid": 37838, "name": "Compound_37838", "mw": 317.43 }, { "smiles": "C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)C=O)C=O", "cid": 37839, "name": "Compound_37839", "mw": 232.32 }, { "smiles": "C1=C(C=C(C(=C1Br)OCCOC2=C(C=C(C=C2Br)Br)Br)Br)Br", "cid": 37840, "name": "Compound_37840", "mw": 687.64 }, { "smiles": "CC(C)(C1=CC(=C(C(=C1)Br)OC)Br)C2=CC(=C(C(=C2)Br)OC)Br", "cid": 37841, "name": "Compound_37841", "mw": 571.93 }, { "smiles": "CC1=CC2=C(C3=C(C(=C2O1)OCC(C[NH+](CC4=CC=CC=C4)C(C)C)O)OC=CC3=O)O.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 37842, "name": "Compound_37842", "mw": 629.62 }, { "smiles": "CC1=CC2=C(C3=C(C(=C2O1)OCC(CN(CC4=CC=CC=C4)C(C)C)O)OC=CC3=O)O", "cid": 37843, "name": "Compound_37843", "mw": 437.49 }, { "smiles": "CC1=CC2=C(C3=C(C(=C2O1)OCC(C[NH2+]C(C)C)O)OC=CC3=O)O.[Cl-]", "cid": 37844, "name": "Compound_37844", "mw": 383.83 }, { "smiles": "CC1=CC2=C(C3=C(C(=C2O1)OCC(CNC(C)C)O)OC=CC3=O)O", "cid": 37845, "name": "Compound_37845", "mw": 347.37 }, { "smiles": "C1CCC(C1)CC2=CC=C(C=C2)C(=O)O", "cid": 37846, "name": "Compound_37846", "mw": 204.27 }, { "smiles": "C1CCC(C1)CCCC2=CC=C(C=C2)C(=O)O", "cid": 37847, "name": "Compound_37847", "mw": 232.32 }, { "smiles": "C1CC2CC1CC2CC3=CC=C(C=C3)C(=O)O", "cid": 37848, "name": "Compound_37848", "mw": 230.31 }, { "smiles": "C1CCC(CC1)CC2CCC(CC2)NC=O", "cid": 37849, "name": "Compound_37849", "mw": 223.36 }, { "smiles": "C[N+](C)(C)CCS.[Cl-]", "cid": 37850, "name": "Compound_37850", "mw": 155.69 }, { "smiles": "CC(C)CCCC(C)CC=CC(=CC(=O)OCC#C)C", "cid": 37852, "name": "Compound_37852", "mw": 276.42 }, { "smiles": "CC1=NO[N+](=C1C(=O)N)[O-]", "cid": 37854, "name": "Compound_37854", "mw": 143.1 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1C2C1C=CC=CC2.[Cl-]", "cid": 37855, "name": "Compound_37855", "mw": 285.82 }, { "smiles": "CCN(CC)CCOC(=O)C1C2C1C=CC=CC2", "cid": 37856, "name": "Compound_37856", "mw": 249.35 }, { "smiles": "C1COCC[NH+]1CCOC(=O)C2C3C2C=CC=CC3.[Cl-]", "cid": 37857, "name": "Compound_37857", "mw": 299.8 }, { "smiles": "C1COCCN1CCOC(=O)C2C3C2C=CC=CC3", "cid": 37858, "name": "Compound_37858", "mw": 263.34 }, { "smiles": "C1CC[NH+](C1)CCOC(=O)C2C3C2C=CC=CC3.[Cl-]", "cid": 37859, "name": "Compound_37859", "mw": 283.8 }, { "smiles": "C1CCN(C1)CCOC(=O)C2C3C2C=CC=CC3", "cid": 37860, "name": "Compound_37860", "mw": 247.34 }, { "smiles": "C[NH+]1CCN(CC1)CCOC(=O)C2C3C2C=CC=CC3.[Cl-]", "cid": 37861, "name": "Compound_37861", "mw": 312.84 }, { "smiles": "CN1CCN(CC1)CCOC(=O)C2C3C2C=CC=CC3", "cid": 37862, "name": "Compound_37862", "mw": 276.38 }, { "smiles": "C1CC[NH+](CC1)CCOC(=O)C2C3C2C=CC=CC3.[Cl-]", "cid": 37863, "name": "Compound_37863", "mw": 297.83 }, { "smiles": "C1CCN(CC1)CCOC(=O)C2C3C2C=CC=CC3", "cid": 37864, "name": "Compound_37864", "mw": 261.37 }, { "smiles": "C1CC[NH+](CC1)CCCOC(=O)C2C3C2C=CC=CC3.[Cl-]", "cid": 37865, "name": "Compound_37865", "mw": 311.85 }, { "smiles": "C1CCN(CC1)CCCOC(=O)C2C3C2C=CC=CC3", "cid": 37866, "name": "Compound_37866", "mw": 275.39 }, { "smiles": "CCOC(=O)NNCC1=CC=CC=C1", "cid": 37868, "name": "Compound_37868", "mw": 194.23 }, { "smiles": "CC1=C(C=CC(=C1)S(=O)(=O)C2=CC=CC=C2)NS(=O)(=O)C(F)(F)F", "cid": 37869, "name": "Compound_37869", "mw": 379.38 }, { "smiles": "C=CCN1C(C(=O)NC1=O)C2=CC=CC=C2", "cid": 37870, "name": "Compound_37870", "mw": 216.24 }, { "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2CC[C@@]3([C@@H](C2)CC[C@@H]4[C@H]3CC[C@@]5([C@]4(CCC5C6=CC(=O)OC6)O)C)C=O)O)OC)O[C@@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)CO[C@@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)O", "cid": 37871, "name": "Compound_37871", "mw": 872.96 }, { "smiles": "C=C(C(=O)O)O", "cid": 37873, "name": "Compound_37873", "mw": 88.06 }, { "smiles": "C1CC[NH+](CC1)CC(=O)C2=CC3=C(C=C2)OC4=C(C3)C=C(C=C4)C(=O)C[NH+]5CCCCC5.[Cl-].[Cl-]", "cid": 37874, "name": "Compound_37874", "mw": 505.49 }, { "smiles": "C1CCN(CC1)CC(=O)C2=CC3=C(C=C2)OC4=C(C3)C=C(C=C4)C(=O)CN5CCCCC5", "cid": 37875, "name": "Compound_37875", "mw": 432.56 }, { "smiles": "C[NH+](C)CC(=O)C1=CC2=C(C=C1)OC3=C(C2)C=C(C=C3)C(=O)C[NH+](C)C.[Cl-].[Cl-]", "cid": 37876, "name": "Compound_37876", "mw": 425.36 }, { "smiles": "CN(C)CC(=O)C1=CC2=C(C=C1)OC3=C(C2)C=C(C=C3)C(=O)CN(C)C", "cid": 37877, "name": "Compound_37877", "mw": 352.43 }, { "smiles": "C1=CC(=C(C=C1[NH3+])C(=O)O)Cl.OS(=O)(=O)[O-]", "cid": 37878, "name": "Compound_37878", "mw": 269.66 }, { "smiles": "C1=CC(=C(C=C1N)C(=O)O)Cl", "cid": 37879, "name": "Compound_37879", "mw": 171.58 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC=C5O)C=C2", "cid": 37880, "name": "Compound_37880", "mw": 268.31 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC(=CC(=C2)O)O", "cid": 37881, "name": "Compound_37881", "mw": 214.22 }, { "smiles": "CN(C)CCOC1=CC2=C(C=C1)OC3=C(C2)C=C(C=C3)OCCN(C)C", "cid": 37882, "name": "Compound_37882", "mw": 356.47 }, { "smiles": "CCCCOC1=C(C2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3)C)C[NH+](C)C.[Cl-]", "cid": 37883, "name": "Compound_37883", "mw": 401.93 }, { "smiles": "CCCCOC1=C(C2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3)C)CN(C)C", "cid": 37884, "name": "Compound_37884", "mw": 365.47 }, { "smiles": "CCOC1=C(C2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3)C)C[NH+](C)C.[Cl-]", "cid": 37885, "name": "Compound_37885", "mw": 373.88 }, { "smiles": "CCOC1=C(C2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3)C)CN(C)C", "cid": 37886, "name": "Compound_37886", "mw": 337.42 }, { "smiles": "CCOC1=C(C2=C(C=C1)C(=O)C(=C(O2)C)C)C[NH+](C)C.[Cl-]", "cid": 37887, "name": "Compound_37887", "mw": 311.81 }, { "smiles": "CCOC1=C(C2=C(C=C1)C(=O)C(=C(O2)C)C)CN(C)C", "cid": 37888, "name": "Compound_37888", "mw": 275.35 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2C[NH+](C)C)OC)C.[Cl-]", "cid": 37889, "name": "Compound_37889", "mw": 297.78 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CN(C)C)OC)C", "cid": 37890, "name": "Compound_37890", "mw": 261.32 }, { "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)C[NH+](C)C)C.[Cl-]", "cid": 37891, "name": "Compound_37891", "mw": 267.76 }, { "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)CN(C)C)C", "cid": 37892, "name": "Compound_37892", "mw": 231.29 }, { "smiles": "CC1=C(C2=C(C=C1)C3=CC=CC4=C3C2=CC=C4)C", "cid": 37893, "name": "Compound_37893", "mw": 230.31 }, { "smiles": "CC(=C)C1(CCCCC1O)C", "cid": 37894, "name": "Compound_37894", "mw": 154.25 }, { "smiles": "CC(=NOCC(=O)NCCN1CCOCC1)C2=CC=CC=C2", "cid": 37895, "name": "Compound_37895", "mw": 305.38 }, { "smiles": "CC(=NOCC(=O)N1CCOCC1)C2=CC=CC=C2", "cid": 37896, "name": "Compound_37896", "mw": 262.31 }, { "smiles": "CC(=NOCC(=O)N1CCN(CC1)CC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4", "cid": 37897, "name": "Compound_37897", "mw": 395.46 }, { "smiles": "CC(=NOCC(=O)N1CCN(CC1)C)C2=CC=CC=C2", "cid": 37898, "name": "Compound_37898", "mw": 275.35 }, { "smiles": "CC(=NOCCN1CCOCC1)C2=CC=C(C=C2)N", "cid": 37899, "name": "Compound_37899", "mw": 263.34 }, { "smiles": "CC(=NOCC(=O)N1CCOCC1)C2=CC=C(C=C2)N", "cid": 37900, "name": "Compound_37900", "mw": 277.32 }, { "smiles": "CC(=NOCCN1CCOCC1)C2=CC=C(C=C2)NC(=O)C3=C(N=CC=C3)Cl", "cid": 37901, "name": "Compound_37901", "mw": 402.88 }, { "smiles": "CCN(CC)CCON=C(C)C1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)Cl", "cid": 37902, "name": "Compound_37902", "mw": 388.9 }, { "smiles": "CC1=CC(=C(O1)C)C(=O)NC2=CC=C(C=C2)C(=NOCCN3CCOCC3)C", "cid": 37903, "name": "Compound_37903", "mw": 385.46 }, { "smiles": "C1=CC(=CC(=C1)[I+]C2=CC=CS2)Cl.[Cl-]", "cid": 37904, "name": "Compound_37904", "mw": 357.04 }, { "smiles": "C1CN(C1C(=O)O)C23CC4CC(C2)CC(C4)C3", "cid": 37906, "name": "Compound_37906", "mw": 235.33 }, { "smiles": "CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl", "cid": 37907, "name": "Compound_37907", "mw": 292.77 }, { "smiles": "CCCCCCCCCCCC[N+](C)(C)C=CCO.[Cl-]", "cid": 37908, "name": "Compound_37908", "mw": 305.93 }, { "smiles": "CC1=CC=CC=C1OCC(CNCCOC2=CC=C(C=C2)C(=O)N)O", "cid": 37910, "name": "Compound_37910", "mw": 344.41 }, { "smiles": "CC(=O)N(C1=CC2=C(CC3=CC=CC=C32)C=C1)OC(=O)C", "cid": 37911, "name": "Compound_37911", "mw": 281.31 }, { "smiles": "CN(CCCl)C1=CC=C(C=C1)N=NC2=CC=CC=C2", "cid": 37912, "name": "Compound_37912", "mw": 273.77 }, { "smiles": "CC1=C(C=CC(=C1)N(C)CCCl)N=NC2=CC=CC=C2C(=O)O", "cid": 37913, "name": "Compound_37913", "mw": 331.8 }, { "smiles": "C1(=C(C(=O)NC(=C1Cl)C(=O)O)Cl)N", "cid": 37914, "name": "Compound_37914", "mw": 223.01 }, { "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C[C@]4([C@H]5C6O)O)OC)O)C(CC2O)OC)OC)COC", "cid": 37915, "name": "Compound_37915", "mw": 483.6 }, { "smiles": "CC1=C(C=CC2=C1C(=C(N2)C)CCN3CCCC3)OC", "cid": 37917, "name": "Compound_37917", "mw": 272.39 }, { "smiles": "CC1=CC(=CC2=C1NC(=C2CCN3CC4CCC(C3)CC4)C)OC", "cid": 37918, "name": "Compound_37918", "mw": 326.48 }, { "smiles": "CC1=C(C=CC2=C1C(=C(N2)C)CC[NH2+]CC(=C)C)OC.C(CC(=O)[O-])C(=O)O", "cid": 37919, "name": "Compound_37919", "mw": 390.48 }, { "smiles": "CC1=C(C=CC2=C1C(=C(N2)C)CCNCC(=C)C)OC", "cid": 37920, "name": "Compound_37920", "mw": 272.39 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2C[NH+](C)C)OC)C3=CC=CC=C3.[Cl-]", "cid": 37922, "name": "Compound_37922", "mw": 373.88 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2CN(C)C)OC)C3=CC=CC=C3", "cid": 37923, "name": "Compound_37923", "mw": 337.42 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C(O2)C(=CC=C3)Cl", "cid": 37924, "name": "Compound_37924", "mw": 253.08 }, { "smiles": "C1=CC=C2C(=C1)OC3=C(O2)C=C(C=C3)[N+](=O)[O-]", "cid": 37925, "name": "Compound_37925", "mw": 229.19 }, { "smiles": "C1C2=C(C(=CC(=C2Cl)Cl)Cl)OC3=C1C(=C(C=C3Cl)Cl)Cl", "cid": 37926, "name": "Compound_37926", "mw": 388.89 }, { "smiles": "C1=CC=C(C=C1)C2=COC3(C2=O)C4=CC=CC=C4C(=O)O3", "cid": 37927, "name": "Compound_37927", "mw": 278.26 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)CC(=O)O", "cid": 37928, "name": "Compound_37928", "mw": 253.26 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCC[C@H]2[NH+](CC)CC.[Cl-]", "cid": 37929, "name": "Compound_37929", "mw": 384.95 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCC[C@H]2N(CC)CC", "cid": 37930, "name": "Compound_37930", "mw": 348.49 }, { "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCC[C@@H]2CCCC[C@H]2[NH+](C)C.[Cl-]", "cid": 37931, "name": "Compound_37931", "mw": 398.98 }, { "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCC[C@@H]2CCCC[C@H]2N(C)C", "cid": 37932, "name": "Compound_37932", "mw": 362.51 }, { "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCC[C@H]2[NH+](CC)CC.[Cl-]", "cid": 37933, "name": "Compound_37933", "mw": 413.0 }, { "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCC[C@H]2N(CC)CC", "cid": 37934, "name": "Compound_37934", "mw": 376.54 }, { "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)O[C@H]2CCCC[C@@H]2[NH+](CC)CC.[Cl-]", "cid": 37935, "name": "Compound_37935", "mw": 427.03 }, { "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)O[C@H]2CCCC[C@@H]2N(CC)CC", "cid": 37936, "name": "Compound_37936", "mw": 390.57 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)O[C@H]2CCCC[C@@H]2[NH+]3CCCC3.[Cl-]", "cid": 37937, "name": "Compound_37937", "mw": 382.93 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)O[C@H]2CCCC[C@@H]2N3CCCC3", "cid": 37938, "name": "Compound_37938", "mw": 346.47 }, { "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)O[C@H]2CCCC[C@@H]2[NH+]3CCCC3.[Cl-]", "cid": 37939, "name": "Compound_37939", "mw": 396.96 }, { "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)O[C@H]2CCCC[C@@H]2N3CCCC3", "cid": 37940, "name": "Compound_37940", "mw": 360.5 }, { "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCC[C@H]2[NH+]3CCCC3.[Cl-]", "cid": 37941, "name": "Compound_37941", "mw": 410.99 }, { "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCC[C@@H]2[NH+]3CCCC3.[Cl-]", "cid": 37943, "name": "Compound_37943", "mw": 410.99 }, { "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)O[C@H]2CCCC[C@@H]2[NH+]3CCCC3.[Cl-]", "cid": 37944, "name": "Compound_37944", "mw": 425.01 }, { "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)O[C@H]2CCCC[C@@H]2N3CCCC3", "cid": 37945, "name": "Compound_37945", "mw": 388.55 }, { "smiles": "CCCCCOC1=CC=CC=C1NC(=O)O[C@@H]2CCCC[C@H]2[NH+]3CCCC3.[Cl-]", "cid": 37946, "name": "Compound_37946", "mw": 410.99 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCCC2[NH+]3CCCCC3.[Cl-]", "cid": 37948, "name": "Compound_37948", "mw": 396.96 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCCC2N3CCCCC3", "cid": 37949, "name": "Compound_37949", "mw": 360.5 }, { "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCC[C@H]2[NH+]3CCCCC3.[Cl-]", "cid": 37950, "name": "Compound_37950", "mw": 410.99 }, { "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCC[C@H]2N3CCCCC3", "cid": 37951, "name": "Compound_37951", "mw": 374.53 }, { "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)OC2CCCC[C@H]2[NH+]3CCCCC3.[Cl-]", "cid": 37952, "name": "Compound_37952", "mw": 425.01 }, { "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)OC2CCCC[C@H]2N3CCCCC3", "cid": 37953, "name": "Compound_37953", "mw": 388.55 }, { "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)O[C@H]2CCCC[C@@H]2[NH+]3CCCCC3.[Cl-]", "cid": 37954, "name": "Compound_37954", "mw": 439.04 }, { "smiles": "CCCOC1=CC=C(C=C1)NC(=O)O[C@@H]2CCCC[C@H]2[NH+](CC)CC.[Cl-]", "cid": 37956, "name": "Compound_37956", "mw": 384.95 }, { "smiles": "CCCOC1=CC=C(C=C1)NC(=O)O[C@@H]2CCCC[C@H]2N(CC)CC", "cid": 37957, "name": "Compound_37957", "mw": 348.49 }, { "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)O[C@@H]2CCCC[C@H]2[NH+](CC)CC.[Cl-]", "cid": 37958, "name": "Compound_37958", "mw": 413.0 }, { "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)O[C@@H]2CCCC[C@H]2N(CC)CC", "cid": 37959, "name": "Compound_37959", "mw": 376.54 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)O[C@H]2CCCC[C@@H]2[NH+](CC)CC.[Cl-]", "cid": 37960, "name": "Compound_37960", "mw": 427.03 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)O[C@H]2CCCC[C@@H]2N(CC)CC", "cid": 37961, "name": "Compound_37961", "mw": 390.57 }, { "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OC2CCCCC2[NH+]3CCCC3.[Cl-]", "cid": 37962, "name": "Compound_37962", "mw": 382.93 }, { "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OC2CCCCC2N3CCCC3", "cid": 37963, "name": "Compound_37963", "mw": 346.47 }, { "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OC2CCC(CC2)[NH+]3CCCC3.[Cl-]", "cid": 37964, "name": "Compound_37964", "mw": 396.96 }, { "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OC2CCC(CC2)N3CCCC3", "cid": 37965, "name": "Compound_37965", "mw": 360.5 }, { "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)O[C@@H]2CCCCC2[NH+]3CCCC3.[Cl-]", "cid": 37966, "name": "Compound_37966", "mw": 410.99 }, { "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)O[C@@H]2CCCCC2N3CCCC3", "cid": 37967, "name": "Compound_37967", "mw": 374.53 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)O[C@H]2CCCC[C@@H]2[NH+]3CCCC3.[Cl-]", "cid": 37968, "name": "Compound_37968", "mw": 425.01 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)O[C@H]2CCCC[C@@H]2N3CCCC3", "cid": 37969, "name": "Compound_37969", "mw": 388.55 }, { "smiles": "CCCOC1=CC=C(C=C1)NC(=O)O[C@@H]2CCCCC2[NH+]3CCCCC3.[Cl-]", "cid": 37970, "name": "Compound_37970", "mw": 396.96 }, { "smiles": "CCCOC1=CC=C(C=C1)NC(=O)O[C@@H]2CCCCC2N3CCCCC3", "cid": 37971, "name": "Compound_37971", "mw": 360.5 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@H]3[C@H]2COC(=O)N)N4)OC", "cid": 37972, "name": "Compound_37972", "mw": 319.32 }, { "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)O[C@H]2CCCC[C@@H]2[NH+]3CCCCC3.[Cl-]", "cid": 37973, "name": "Compound_37973", "mw": 425.01 }, { "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)O[C@H]2CCCC[C@@H]2N3CCCCC3", "cid": 37974, "name": "Compound_37974", "mw": 388.55 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)O[C@H]2CCCC[C@@H]2[NH+]3CCCCC3.[Cl-]", "cid": 37975, "name": "Compound_37975", "mw": 439.04 }, { "smiles": "CN(C)C(=S)SCN1C(=O)CCC1=O", "cid": 37977, "name": "Compound_37977", "mw": 232.33 }, { "smiles": "CN(C)C(=S)SCNC(=O)C1=CN=CC=C1", "cid": 37978, "name": "Compound_37978", "mw": 255.37 }, { "smiles": "CN(C)C(=S)SCNC(=O)C1=CC=NC=C1", "cid": 37979, "name": "Compound_37979", "mw": 255.37 }, { "smiles": "C1COCCN1CNC(=O)C2=CC=NC=C2", "cid": 37980, "name": "Compound_37980", "mw": 221.26 }, { "smiles": "CN1CCN(CC1)CNC(=O)C2=CC=NC=C2", "cid": 37981, "name": "Compound_37981", "mw": 234.3 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O", "cid": 37982, "name": "Compound_37982", "mw": 466.84 }, { "smiles": "CCCCCC(=O)C1=CC=C(C=C1)N", "cid": 37983, "name": "Compound_37983", "mw": 191.27 }, { "smiles": "C1C[C@H]([C@H]1[NH3+])S.[Cl-]", "cid": 37984, "name": "Compound_37984", "mw": 139.65 }, { "smiles": "C1CC(C1N)S", "cid": 37985, "name": "Compound_37985", "mw": 103.19 }, { "smiles": "C1C[C@@H]([C@H]1[NH3+])S.[Cl-]", "cid": 37986, "name": "Compound_37986", "mw": 139.65 }, { "smiles": "C=CN=C", "cid": 37987, "name": "Compound_37987", "mw": 55.08 }, { "smiles": "CC(C)(CC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)NS(=O)(=O)C)O.Cl", "cid": 37989, "name": "Compound_37989", "mw": 414.95 }, { "smiles": "CC(C)(CC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)NS(=O)(=O)C)O", "cid": 37990, "name": "Compound_37990", "mw": 378.49 }, { "smiles": "CC[NH+](CC)CCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.[Cl-]", "cid": 37991, "name": "Compound_37991", "mw": 361.87 }, { "smiles": "CCN(CC)CCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 37992, "name": "Compound_37992", "mw": 325.41 }, { "smiles": "CCCCN(CCCC(=O)O)N=O", "cid": 37993, "name": "Compound_37993", "mw": 188.23 }, { "smiles": "CCCCN(CC(CC(=O)O)O)N=O", "cid": 37994, "name": "Compound_37994", "mw": 204.23 }, { "smiles": "CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC", "cid": 37995, "name": "Compound_37995", "mw": 292.3 }, { "smiles": "C1=CC=C(C(=C1)C(=N)N)C(=O)NN", "cid": 37997, "name": "Compound_37997", "mw": 178.19 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N[NH+]=C(N)N.COC1=CC(=CC(=C1OC)OC)C(=O)N[NH+]=C(N)N.[O-]S(=O)(=O)[O-]", "cid": 37998, "name": "Compound_37998", "mw": 634.63 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NN=C(N)N", "cid": 37999, "name": "Compound_37999", "mw": 268.27 }, { "smiles": "C1=CC(=CC=C1C(=O)NCC(=O)NO)Cl", "cid": 38000, "name": "Compound_38000", "mw": 228.63 }, { "smiles": "CCCCCCC1C(OC(O1)(C(F)(F)F)C(F)(F)F)CC", "cid": 38001, "name": "Compound_38001", "mw": 322.29 }, { "smiles": "CCCCCCCCCC1=CC=C(C=C1)C(=O)O", "cid": 38002, "name": "Compound_38002", "mw": 248.37 }, { "smiles": "C1=CC=C(C=C1)C(=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])CCl", "cid": 38003, "name": "Compound_38003", "mw": 334.72 }, { "smiles": "C[NH2+]C1CCC2=C(C1)C=CC(=C2O)O.[Br-]", "cid": 38004, "name": "Compound_38004", "mw": 274.16 }, { "smiles": "CNC1CCC2=C(C1)C=CC(=C2O)O", "cid": 38005, "name": "Compound_38005", "mw": 193.25 }, { "smiles": "CCP(=S)(OC)OC(=C)C1=C(C=C(C=C1)Cl)Cl", "cid": 38006, "name": "Compound_38006", "mw": 311.17 }, { "smiles": "CC1=CC2=C(C=C1)N3CNCCC3=C2C", "cid": 38007, "name": "Compound_38007", "mw": 200.28 }, { "smiles": "CC1=C2CCNCN2C3=C1C=C(C=C3)OC", "cid": 38008, "name": "Compound_38008", "mw": 216.28 }, { "smiles": "C1=CC(=CC=C1CC(=O)OCC(COC(=O)CC2=CC=C(C=C2)N(CCCl)CCCl)O)N(CCCl)CCCl", "cid": 38009, "name": "Compound_38009", "mw": 608.39 }, { "smiles": "CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O.CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O.OS(=O)(=O)O", "cid": 38010, "name": "Compound_38010", "mw": 680.95 }, { "smiles": "CC1=CC=CC=C1NC(=O)OC(C)C", "cid": 38011, "name": "Compound_38011", "mw": 193.25 }, { "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl", "cid": 38012, "name": "Compound_38012", "mw": 326.44 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "cid": 38013, "name": "Compound_38013", "mw": 326.44 }, { "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl", "cid": 38014, "name": "Compound_38014", "mw": 326.44 }, { "smiles": "C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl", "cid": 38015, "name": "Compound_38015", "mw": 326.44 }, { "smiles": "C1=CC(=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl", "cid": 38016, "name": "Compound_38016", "mw": 360.88 }, { "smiles": "C1=CC(=C(C(=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl", "cid": 38017, "name": "Compound_38017", "mw": 360.88 }, { "smiles": "C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 38018, "name": "Compound_38018", "mw": 360.88 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "cid": 38019, "name": "Compound_38019", "mw": 360.88 }, { "smiles": "CC1(CC(C2=CC=CC=C21)O)C", "cid": 38020, "name": "Compound_38020", "mw": 162.23 }, { "smiles": "CC1(CCC2=C1C=CC(=C2)C(C)(C)C)C", "cid": 38021, "name": "Compound_38021", "mw": 202.34 }, { "smiles": "CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@@](C4)(C)O)C)C", "cid": 38022, "name": "Compound_38022", "mw": 332.53 }, { "smiles": "CC(=O)NC1=CC(=C(C=C1Cl)[N+](=O)[O-])Cl", "cid": 38023, "name": "Compound_38023", "mw": 249.05 }, { "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl", "cid": 38024, "name": "Compound_38024", "mw": 360.88 }, { "smiles": "C1=CC(=C(C(=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "cid": 38025, "name": "Compound_38025", "mw": 395.33 }, { "smiles": "C[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O[Si](C)(C3=CC=CC=C3)O[Si](C)(C4=CC=CC=C4)O[Si](C)(C5=CC=CC=C5)C6=CC=CC=C6", "cid": 38026, "name": "Compound_38026", "mw": 683.12 }, { "smiles": "CCCCC=CCCCCOC(=O)C", "cid": 38027, "name": "Compound_38027", "mw": 198.31 }, { "smiles": "C1=CC=C(C=C1)C=C(C#N)[N+](=O)[O-]", "cid": 38028, "name": "Compound_38028", "mw": 174.16 }, { "smiles": "C1=CC=C(C(=C1)C2=C(C=CC=C2Cl)Cl)Cl", "cid": 38029, "name": "Compound_38029", "mw": 257.55 }, { "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=CC=C2Cl)Cl", "cid": 38030, "name": "Compound_38030", "mw": 257.55 }, { "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", "cid": 38031, "name": "Compound_38031", "mw": 257.55 }, { "smiles": "C1=CC=C(C(=C1)C2=C(C(=CC=C2)Cl)Cl)Cl", "cid": 38032, "name": "Compound_38032", "mw": 257.55 }, { "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=CC(=C2)Cl)Cl", "cid": 38033, "name": "Compound_38033", "mw": 257.55 }, { "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C(=CC=C2)Cl)Cl", "cid": 38034, "name": "Compound_38034", "mw": 257.55 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=CC=C(C=C2)Cl", "cid": 38035, "name": "Compound_38035", "mw": 257.55 }, { "smiles": "C1=CC=C(C(=C1)C2=CC(=C(C=C2)Cl)Cl)Cl", "cid": 38036, "name": "Compound_38036", "mw": 257.55 }, { "smiles": "C1=CC(=CC(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl", "cid": 38037, "name": "Compound_38037", "mw": 257.55 }, { "smiles": "C1=CC(=CC=C1C2=CC(=CC(=C2)Cl)Cl)Cl", "cid": 38038, "name": "Compound_38038", "mw": 257.55 }, { "smiles": "C1=CC(=CC=C1C2=CC(=C(C=C2)Cl)Cl)Cl", "cid": 38039, "name": "Compound_38039", "mw": 257.55 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=CC=C2)Cl)Cl", "cid": 38040, "name": "Compound_38040", "mw": 291.99 }, { "smiles": "CCCCCC1=CC(=C2C3C=C([C@@H](CC3C(OC2=C1)(C)C)O)C)O", "cid": 38041, "name": "Compound_38041", "mw": 330.47 }, { "smiles": "C=CCCCCCCCCC(=O)Cl", "cid": 38042, "name": "Compound_38042", "mw": 202.72 }, { "smiles": "CC1=C(C(=C(C(=C1Cl)O)CC=C(C)CCC=C(C)[C@@H]2CC(=O)C(O2)(C)C)O)C=O", "cid": 38043, "name": "Compound_38043", "mw": 420.93 }, { "smiles": "C1=CC=C2C(=C1)C(=C(C(=O)O2)[N+](=O)[O-])N", "cid": 38044, "name": "Compound_38044", "mw": 206.16 }, { "smiles": "C1CCN(CC1)C2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]", "cid": 38045, "name": "Compound_38045", "mw": 274.28 }, { "smiles": "C1=CC=C2C(=C1)C(=C(C(=O)O2)N)N", "cid": 38046, "name": "Compound_38046", "mw": 176.17 }, { "smiles": "C1CCN(CC1)C2=C(C(=O)OC3=CC=CC=C32)N", "cid": 38047, "name": "Compound_38047", "mw": 244.29 }, { "smiles": "COC1=CC=CC(=C1C#N)[N+](=O)[O-]", "cid": 38048, "name": "Compound_38048", "mw": 178.15 }, { "smiles": "CCCCCCCCCCCCCOCCO", "cid": 38049, "name": "Compound_38049", "mw": 244.42 }, { "smiles": "CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)NC(=O)C", "cid": 38050, "name": "Compound_38050", "mw": 274.32 }, { "smiles": "CCC(=CCOC1=CC2=C(C=C1)OCO2)CCC3C(O3)(C)C", "cid": 38051, "name": "Compound_38051", "mw": 304.39 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)N", "cid": 38052, "name": "Compound_38052", "mw": 211.2 }, { "smiles": "C1CCN(C1)CCOC2=CC=C(C=C2)NC3=NC4=CC=CC=C4O3", "cid": 38053, "name": "Compound_38053", "mw": 323.4 }, { "smiles": "COC1=CC2=C(C=C1)SC(=N2)NC3=CC=C(C=C3)OCCN4CCCC4", "cid": 38054, "name": "Compound_38054", "mw": 369.49 }, { "smiles": "C1C[C@H]2[C@H](C3=CC=CC=C3[C@H]2NC1)C4=CC=CC=C4", "cid": 38055, "name": "Compound_38055", "mw": 249.36 }, { "smiles": "CCOC(=O)C(CCl)NC(=O)C1=CC=CC=C1", "cid": 38056, "name": "Compound_38056", "mw": 255.7 }, { "smiles": "C1CCN(CC1)CCCNC2=CC(=O)C3=CC=CC=C3C2=O", "cid": 38057, "name": "Compound_38057", "mw": 298.39 }, { "smiles": "CN1CCN(CC1)CCCNC2=CC(=O)C3=CC=CC=C3C2=O", "cid": 38058, "name": "Compound_38058", "mw": 313.4 }, { "smiles": "CCC1=C(SSC1=[NH+]C)NC.[Cl-]", "cid": 38059, "name": "Compound_38059", "mw": 224.78 }, { "smiles": "CCC1=C(SSC1=NC)NC", "cid": 38060, "name": "Compound_38060", "mw": 188.32 }, { "smiles": "C[N+](=C1C=C(SS1)N2CCOCC2)C.[Cl-]", "cid": 38061, "name": "Compound_38061", "mw": 266.82 }, { "smiles": "C1=CC=C2C(=C1)C=C3C4=CC=CC=C4C5C(C3=C2CO)O5", "cid": 38064, "name": "Compound_38064", "mw": 274.32 }, { "smiles": "CC(C)NCC(COC1=CC=CC=C1C#N)O", "cid": 38065, "name": "Compound_38065", "mw": 234.3 }, { "smiles": "C1CCC(CC1)N(CC(C2=CC=CC=C2)OC(=O)CC3=CC=CC=C3)C(=O)CC4=CC=CC=C4", "cid": 38066, "name": "Compound_38066", "mw": 455.6 }, { "smiles": "C1CCN(CC1)C2=CC=C(C=C2)CCNC(=O)C(F)(F)F", "cid": 38067, "name": "Compound_38067", "mw": 300.32 }, { "smiles": "CC(CNC(=O)C(F)(F)F)C1=CC=C(C=C1)N2CCCCC2", "cid": 38068, "name": "Compound_38068", "mw": 314.35 }, { "smiles": "CN(CCC1=CC=C(C=C1)[NH+]2CCCCC2)C(=O)C(F)(F)F.[Cl-]", "cid": 38069, "name": "Compound_38069", "mw": 350.81 }, { "smiles": "CN(CCC1=CC=C(C=C1)N2CCCCC2)C(=O)C(F)(F)F", "cid": 38070, "name": "Compound_38070", "mw": 314.35 }, { "smiles": "C1CCN(CC1)C2=CC=C(C=C2)CCNC(=O)CC3=CC=C(C=C3)N4CCCCC4", "cid": 38071, "name": "Compound_38071", "mw": 405.59 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2CC(=O)O", "cid": 38072, "name": "Compound_38072", "mw": 253.26 }, { "smiles": "CCCCNCCCCCCN", "cid": 38073, "name": "Compound_38073", "mw": 172.32 }, { "smiles": "C1=CC=C(C=C1)CC2=CC=CC3=CC=CC=C32", "cid": 38074, "name": "Compound_38074", "mw": 218.3 }, { "smiles": "CCCCCCCC1=CC=CC2=CC=CC=C21", "cid": 38075, "name": "Compound_38075", "mw": 226.36 }, { "smiles": "CC(C)CC(C)CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3", "cid": 38076, "name": "Compound_38076", "mw": 452.53 }, { "smiles": "CC(C)N.C(C(=O)O)NCP(=O)(O)O", "cid": 38078, "name": "Compound_38078", "mw": 228.18 }, { "smiles": "C=C1CO[C@@H]2CCCC[C@H]2O1", "cid": 38079, "name": "Compound_38079", "mw": 154.21 }, { "smiles": "CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F", "cid": 38081, "name": "Compound_38081", "mw": 296.25 }, { "smiles": "C1CC1NC(=O)C2=CC=C(C=C2)N", "cid": 38082, "name": "Compound_38082", "mw": 176.22 }, { "smiles": "CCN1C=C(C2=CC=CC=C21)C(=O)CO", "cid": 38083, "name": "Compound_38083", "mw": 203.24 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C(=O)COC(=O)CO", "cid": 38084, "name": "Compound_38084", "mw": 233.22 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C(=O)COC(=O)C[NH3+].[Br-]", "cid": 38085, "name": "Compound_38085", "mw": 313.15 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C(=O)COC(=O)CN", "cid": 38086, "name": "Compound_38086", "mw": 232.24 }, { "smiles": "C1=CC2=C(C=CN2)C=C1C(=O)CO", "cid": 38087, "name": "Compound_38087", "mw": 175.19 }, { "smiles": "CC(C)[N+](C)(C)CC(COC1=CC=CC2=CC=CC=C21)O.[I-]", "cid": 38088, "name": "Compound_38088", "mw": 415.31 }, { "smiles": "CCC1=C(C(=CC=C1)CC)N(CC(=O)OCC)C(=O)CCl", "cid": 38090, "name": "Compound_38090", "mw": 311.81 }, { "smiles": "CC(C(C1=CC=CC=C1)O)N(C)C(=O)C(=C)C", "cid": 38091, "name": "Compound_38091", "mw": 233.31 }, { "smiles": "COC1=CC=C(C=C1)C(C(Cl)(Cl)Cl)NC2=CC=C(C=C2)OC", "cid": 38092, "name": "Compound_38092", "mw": 360.67 }, { "smiles": "CC(C)NCC(COC1=CC=C(C=C1)NC2=CC=C(C=CC2=O)Cl)O", "cid": 38093, "name": "Compound_38093", "mw": 362.86 }, { "smiles": "CC(C)(C)NCC(COC1=CC=C(C=C1)NC2=CC=C(C=CC2=O)Cl)O", "cid": 38094, "name": "Compound_38094", "mw": 376.88 }, { "smiles": "C1CCC(CC1)NCC(COC2=CC=C(C=C2)NC3=CC=C(C=CC3=O)Cl)O", "cid": 38095, "name": "Compound_38095", "mw": 402.92 }, { "smiles": "C1CCC(CC1)NCC(COC2=CC=C(C=C2)NC3=CC=CC=CC3=O)O", "cid": 38096, "name": "Compound_38096", "mw": 368.48 }, { "smiles": "CC(C)OC1=CC=CC=C1OC(=O)N(C)N=O", "cid": 38097, "name": "Compound_38097", "mw": 238.24 }, { "smiles": "C[C@H](C(=O)N[C@H]1CO[C@@H]([C@@H]([C@H]1O)N)O)N", "cid": 38098, "name": "Compound_38098", "mw": 219.24 }, { "smiles": "C1=CC=C(C=C1)P(=CC(=O)N)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 38099, "name": "Compound_38099", "mw": 319.34 }, { "smiles": "CCC(C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.[Cl-]", "cid": 38100, "name": "Compound_38100", "mw": 389.97 }, { "smiles": "C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.O", "cid": 38101, "name": "Compound_38101", "mw": 244.25 }, { "smiles": "C1CN(CCC1NC(=O)C2=CC=CC=C2)CCC3=CNC4=CC=CC=C43.Cl", "cid": 38102, "name": "Compound_38102", "mw": 383.92 }, { "smiles": "CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O", "cid": 38103, "name": "Compound_38103", "mw": 349.41 }, { "smiles": "CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCC(CO)O", "cid": 38104, "name": "Compound_38104", "mw": 304.34 }, { "smiles": "C1=CC=C(C=C1)CCNC(=O)C2=C(C(=C(C(=C2F)F)F)F)F", "cid": 38105, "name": "Compound_38105", "mw": 315.24 }, { "smiles": "CCCCCCCCCCCCCC(=O)N[N+](C)(C)CC(C)[O-]", "cid": 38106, "name": "Compound_38106", "mw": 328.54 }, { "smiles": "CCCCCCC1CCC(CC1)NC(=O)C", "cid": 38108, "name": "Compound_38108", "mw": 225.38 }, { "smiles": "COC1=CC=C(C=C1)C(=O)ON2CCCCC2", "cid": 38109, "name": "Compound_38109", "mw": 235.28 }, { "smiles": "C1CCN(CC1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 38110, "name": "Compound_38110", "mw": 250.25 }, { "smiles": "CC(C)CC1=CC=C(C=C1)C(=O)O", "cid": 38111, "name": "Compound_38111", "mw": 178.23 }, { "smiles": "CC[NH+](CC)CCCC(C)OC(=O)C1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)C(=O)OC(C)CCC[NH+](CC)CC.[Cl-].[Cl-]", "cid": 38112, "name": "Compound_38112", "mw": 623.66 }, { "smiles": "CCN(CC)CCCC(C)OC(=O)C1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)C(=O)OC(C)CCCN(CC)CC", "cid": 38113, "name": "Compound_38113", "mw": 550.74 }, { "smiles": "COC(CNCC1=CC=CC=C1)C2=CC(=CC=C2)C(F)(F)F", "cid": 38114, "name": "Compound_38114", "mw": 309.33 }, { "smiles": "C[N+]1=CC=C(C=C1)C2=CC=NC=C2.[I-]", "cid": 38115, "name": "Compound_38115", "mw": 298.13 }, { "smiles": "C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)C(=O)CCC(=O)O", "cid": 38117, "name": "Compound_38117", "mw": 268.27 }, { "smiles": "C1CCN(CC1)C(=O)C(=CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3", "cid": 38118, "name": "Compound_38118", "mw": 334.42 }, { "smiles": "C1COCCN1C(=O)C(=CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3", "cid": 38119, "name": "Compound_38119", "mw": 336.39 }, { "smiles": "CCOC(=O)CSC1=NN=C(N1C2=CC=CC=C2)CCC3=NC4=CC=CC=C4N3", "cid": 38121, "name": "Compound_38121", "mw": 407.5 }, { "smiles": "CCOC(=O)CSC1=NN=C(N1C2=CC=C(C=C2)OC)CCC3=NC4=CC=CC=C4N3", "cid": 38122, "name": "Compound_38122", "mw": 437.53 }, { "smiles": "CCOC(=O)CSC1=NN=C(N1C2CCCCC2)CCC3=NC4=CC=CC=C4N3", "cid": 38123, "name": "Compound_38123", "mw": 413.55 }, { "smiles": "C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NN)CCC3=NC4=CC=CC=C4N3", "cid": 38125, "name": "Compound_38125", "mw": 393.48 }, { "smiles": "CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)NN)CCC3=NC4=CC=CC=C4N3", "cid": 38126, "name": "Compound_38126", "mw": 407.5 }, { "smiles": "CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NN)CCC3=NC4=CC=CC=C4N3", "cid": 38127, "name": "Compound_38127", "mw": 407.5 }, { "smiles": "CC1=CC=C(O1)CC[N+](C)(C)CC2=CC=CC=C2.[I-]", "cid": 38128, "name": "Compound_38128", "mw": 371.26 }, { "smiles": "C[NH+](C)CCC1=CC=CO1.[Cl-]", "cid": 38130, "name": "Compound_38130", "mw": 175.66 }, { "smiles": "CN(C)CCC1=CC=CO1", "cid": 38131, "name": "Compound_38131", "mw": 139.2 }, { "smiles": "CC1=CC=C(O1)CC[NH+](C)C.[Cl-]", "cid": 38132, "name": "Compound_38132", "mw": 189.69 }, { "smiles": "CC1=CC=C(O1)CCN(C)C", "cid": 38133, "name": "Compound_38133", "mw": 153.23 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]CCSCCCl.[Cl-]", "cid": 38134, "name": "Compound_38134", "mw": 353.32 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCSCCCl", "cid": 38135, "name": "Compound_38135", "mw": 316.86 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]CCCSCCCl.[Cl-]", "cid": 38136, "name": "Compound_38136", "mw": 367.35 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCSCCCl", "cid": 38137, "name": "Compound_38137", "mw": 330.88 }, { "smiles": "C1CCC2=NC3=CC=CC=C3C(=C2C1)[NH2+]CCSCCCl.[Cl-]", "cid": 38138, "name": "Compound_38138", "mw": 357.35 }, { "smiles": "C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCSCCCl", "cid": 38139, "name": "Compound_38139", "mw": 320.89 }, { "smiles": "CC[NH+](CCC[NH2+]C1=C2C=CC=C(C2=NC3=CC=CC=C31)OC)CCCl.[Cl-].[Cl-]", "cid": 38140, "name": "Compound_38140", "mw": 444.83 }, { "smiles": "CCN(CCCNC1=C2C=CC=C(C2=NC3=CC=CC=C31)OC)CCCl", "cid": 38141, "name": "Compound_38141", "mw": 371.91 }, { "smiles": "COC1=CC=CC2=C(C3=CC=CC=C3N=C21)[NH2+]CCSCCCl.[Cl-]", "cid": 38142, "name": "Compound_38142", "mw": 383.34 }, { "smiles": "COC1=CC=CC2=C(C3=CC=CC=C3N=C21)NCCSCCCl", "cid": 38143, "name": "Compound_38143", "mw": 346.88 }, { "smiles": "COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)[NH2+]CCOCCCl.[Cl-]", "cid": 38144, "name": "Compound_38144", "mw": 401.72 }, { "smiles": "COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCOCCCl", "cid": 38145, "name": "Compound_38145", "mw": 365.26 }, { "smiles": "CC[NH+](CCOCC[NH2+]C1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC)CCCl.[Cl-].[Cl-]", "cid": 38146, "name": "Compound_38146", "mw": 509.31 }, { "smiles": "CCN(CCOCCNC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC)CCCl", "cid": 38147, "name": "Compound_38147", "mw": 436.38 }, { "smiles": "CCN(CCCNC1=C2C(=NC3=C1C=CC(=C3)Cl)C=CC(=N2)OC)CCCl", "cid": 38149, "name": "Compound_38149", "mw": 407.35 }, { "smiles": "COC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCSCCCl", "cid": 38151, "name": "Compound_38151", "mw": 382.32 }, { "smiles": "COC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCSCCCl", "cid": 38153, "name": "Compound_38153", "mw": 396.34 }, { "smiles": "CCN(CCOCCNC1=C2C(=NC3=C1C=CC(=C3)Cl)C=CC(=N2)OC)CCCl", "cid": 38155, "name": "Compound_38155", "mw": 437.37 }, { "smiles": "CCCCOC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCSCCCl", "cid": 38157, "name": "Compound_38157", "mw": 424.4 }, { "smiles": "CCCCOC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCSCCCl", "cid": 38159, "name": "Compound_38159", "mw": 438.42 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C(=C4C=CC=CC4=N3)[NH2+]CCCSCCCl.[Cl-]", "cid": 38160, "name": "Compound_38160", "mw": 417.41 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C(=C4C=CC=CC4=N3)NCCCSCCCl", "cid": 38161, "name": "Compound_38161", "mw": 380.94 }, { "smiles": "CCC[NH+](CCCNC1=C2C=CC3=C(C2=[NH+]C4=CC=CC=C41)[NH+]=CC=C3)CCCl.[Cl-].[Cl-].[Cl-]", "cid": 38162, "name": "Compound_38162", "mw": 516.34 }, { "smiles": "CCCN(CCCNC1=C2C=CC3=C(C2=NC4=CC=CC=C41)N=CC=C3)CCCl", "cid": 38163, "name": "Compound_38163", "mw": 406.96 }, { "smiles": "CCCCCCCCCCCCCCCCCCN(C(CC(=O)[O-])C(=O)[O-])C(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", "cid": 38164, "name": "Compound_38164", "mw": 653.65 }, { "smiles": "CCCCCCCCCCCCCCCCCCN(C(CC(=O)O)C(=O)O)C(=O)CC(C(=O)O)S(=O)(=O)O", "cid": 38165, "name": "Compound_38165", "mw": 565.73 }, { "smiles": "C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O)N", "cid": 38166, "name": "Compound_38166", "mw": 683.14 }, { "smiles": "CCC(C[NH2+]CCSSCC[NH2+]CC(CC)C1CCCCC1)C2CCCCC2.[Cl-].[Cl-]", "cid": 38167, "name": "Compound_38167", "mw": 501.72 }, { "smiles": "CCC(CNCCSSCCNCC(CC)C1CCCCC1)C2CCCCC2", "cid": 38168, "name": "Compound_38168", "mw": 428.8 }, { "smiles": "CC1=CC=C(C=C1)OCCCC[NH2+]CCSSCC[NH2+]CCCCOC2=CC=C(C=C2)C.[Cl-].[Cl-]", "cid": 38169, "name": "Compound_38169", "mw": 549.67 }, { "smiles": "CC1=CC=C(C=C1)OCCCCNCCSSCCNCCCCOC2=CC=C(C=C2)C", "cid": 38170, "name": "Compound_38170", "mw": 476.75 }, { "smiles": "COC1=CC=C(C=C1)OCCCC[NH2+]CCSSCC[NH2+]CCCCOC2=CC=C(C=C2)OC.[Cl-].[Cl-]", "cid": 38171, "name": "Compound_38171", "mw": 581.67 }, { "smiles": "COC1=CC=C(C=C1)OCCCCNCCSSCCNCCCCOC2=CC=C(C=C2)OC", "cid": 38172, "name": "Compound_38172", "mw": 508.75 }, { "smiles": "CC1=CC(=C(C=C1)C)OCCCC[NH2+]CCSSCC[NH2+]CCCCOC2=C(C=CC(=C2)C)C.[Cl-].[Cl-]", "cid": 38173, "name": "Compound_38173", "mw": 577.73 }, { "smiles": "CC1=CC(=C(C=C1)C)OCCCCNCCSSCCNCCCCOC2=C(C=CC(=C2)C)C", "cid": 38174, "name": "Compound_38174", "mw": 504.81 }, { "smiles": "CC1=C(C(=CC=C1)C)OCCCC[NH2+]CCSSCC[NH2+]CCCCOC2=C(C=CC=C2C)C.[Cl-].[Cl-]", "cid": 38175, "name": "Compound_38175", "mw": 577.73 }, { "smiles": "CC1=C(C(=CC=C1)C)OCCCCNCCSSCCNCCCCOC2=C(C=CC=C2C)C", "cid": 38176, "name": "Compound_38176", "mw": 504.81 }, { "smiles": "CC1=CC=CC=C1OCCCCCC[NH2+]CCSSCC[NH2+]CCCCCCOC2=CC=CC=C2C.[Cl-].[Cl-]", "cid": 38177, "name": "Compound_38177", "mw": 605.78 }, { "smiles": "CC1=CC=CC=C1OCCCCCCNCCSSCCNCCCCCCOC2=CC=CC=C2C", "cid": 38178, "name": "Compound_38178", "mw": 532.86 }, { "smiles": "CC1=C(C(=C(C=C1)C)OCCCC[NH2+]CCSSCC[NH2+]CCCCOC2=C(C=CC(=C2C)C)C)C.[Cl-].[Cl-]", "cid": 38179, "name": "Compound_38179", "mw": 605.78 }, { "smiles": "CC1=C(C(=C(C=C1)C)OCCCCNCCSSCCNCCCCOC2=C(C=CC(=C2C)C)C)C", "cid": 38180, "name": "Compound_38180", "mw": 532.86 }, { "smiles": "CC(C(=O)OCC[N+](C)(C)C)OC(=O)C.[Cl-]", "cid": 38181, "name": "Compound_38181", "mw": 253.73 }, { "smiles": "CC[N+](CC)(CC)CCCC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2.[I-]", "cid": 38182, "name": "Compound_38182", "mw": 465.42 }, { "smiles": "CC[N+](CC)(CC)CCCCC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2.[I-]", "cid": 38184, "name": "Compound_38184", "mw": 479.45 }, { "smiles": "CN1C2=C(C3=CC=CC=C31)C(=O)C(CC2)CN4CCOCC4", "cid": 38186, "name": "Compound_38186", "mw": 298.39 }, { "smiles": "CN1C2=C(C3=CC=CC=C31)C(=O)C(CC2)CN4CCCCC4", "cid": 38187, "name": "Compound_38187", "mw": 296.41 }, { "smiles": "CC1CCCN(C1)CC2CCC3=C(C2=O)C4=CC=CC=C4N3C", "cid": 38188, "name": "Compound_38188", "mw": 310.44 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCO2", "cid": 38189, "name": "Compound_38189", "mw": 293.32 }, { "smiles": "CCCCCCCCCCCCCCOCC1CO1", "cid": 38190, "name": "Compound_38190", "mw": 270.46 }, { "smiles": "C1C2=CC=CC=C2OC3=C(N1C(=O)NNC(=O)CCCCCl)C=C(C=C3)Cl", "cid": 38191, "name": "Compound_38191", "mw": 408.29 }, { "smiles": "CC(C)CC(=O)CC(C)C1CCC(CC1)C(=O)O", "cid": 38192, "name": "Compound_38192", "mw": 254.37 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=C(O2)C=CC(=C3)Cl", "cid": 38193, "name": "Compound_38193", "mw": 253.08 }, { "smiles": "C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3C24CC[C@@]([C@H](C3)C4)(CO)O)(C)CO)O", "cid": 38194, "name": "Compound_38194", "mw": 338.49 }, { "smiles": "C[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)C.[I-].[I-]", "cid": 38195, "name": "Compound_38195", "mw": 540.36 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)CCCCC(=O)NN=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 38197, "name": "Compound_38197", "mw": 420.34 }, { "smiles": "CC1=C2C=C(C(=CC2=CC3=[N+]1C=CC4=CC(=C(C=C43)OC)OC)OC)OC.C(C(=O)O)S(=O)(=O)[O-]", "cid": 38198, "name": "Compound_38198", "mw": 503.53 }, { "smiles": "C1=C2C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)OC2=C(C(=C1Cl)Cl)Cl", "cid": 38199, "name": "Compound_38199", "mw": 409.31 }, { "smiles": "C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl", "cid": 38200, "name": "Compound_38200", "mw": 443.75 }, { "smiles": "COP(=S)(OC1=CC=C(C=C1)[N+](=O)[O-])OC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 38201, "name": "Compound_38201", "mw": 370.28 }, { "smiles": "CCC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O", "cid": 38202, "name": "Compound_38202", "mw": 460.57 }, { "smiles": "CCCCOC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCOCCN(CC)CCCl", "cid": 38205, "name": "Compound_38205", "mw": 479.45 }, { "smiles": "CNCC(CC12CCC(C3=CC=CC=C31)C4=CC=CC=C24)O.Cl", "cid": 38206, "name": "Compound_38206", "mw": 329.87 }, { "smiles": "CNCC(CC12CCC(C3=CC=CC=C31)C4=CC=CC=C24)O", "cid": 38207, "name": "Compound_38207", "mw": 293.41 }, { "smiles": "CC1CCC(=C1C(=O)C=C(C)C)C2=COC=C2", "cid": 38208, "name": "Compound_38208", "mw": 230.31 }, { "smiles": "COC1=CC2=C(C3=NC4=CC=CC=C4C(=C13)[NH2+]CCCCCC[NH+](CCCl)CCCl)N=CC=C2.[Cl-].[Cl-]", "cid": 38209, "name": "Compound_38209", "mw": 572.41 }, { "smiles": "COC1=CC2=C(C3=NC4=CC=CC=C4C(=C13)NCCCCCCN(CCCl)CCCl)N=CC=C2", "cid": 38210, "name": "Compound_38210", "mw": 499.49 }, { "smiles": "CCN(CC)C(=O)OC1(C(=O)C2=CC=CC=C2C1=O)SC", "cid": 38211, "name": "Compound_38211", "mw": 307.37 }, { "smiles": "CSC1(C(=O)C2=CC=CC=C2C1=O)OC(=O)NCC=C", "cid": 38212, "name": "Compound_38212", "mw": 291.33 }, { "smiles": "C1=CC2=C(C=C1Br)OC3=C(O2)C=C(C=C3)Br", "cid": 38213, "name": "Compound_38213", "mw": 341.99 }, { "smiles": "CCC(C)NC(=O)OC", "cid": 38214, "name": "Compound_38214", "mw": 131.17 }, { "smiles": "C1=CC=C(C=C1)NC(=O)CC(=O)CCl", "cid": 38215, "name": "Compound_38215", "mw": 211.65 }, { "smiles": "CC(C)(C#C)NC(=O)C1=CC=C(C=C1)[N+](=O)[O-]", "cid": 38216, "name": "Compound_38216", "mw": 232.24 }, { "smiles": "CC(C)(C#C)NC(=O)C1=CC=C(C=C1)OC", "cid": 38217, "name": "Compound_38217", "mw": 217.27 }, { "smiles": "CC1=CC=C(C=C1)C(=O)NC(C)(C)C#C", "cid": 38218, "name": "Compound_38218", "mw": 201.27 }, { "smiles": "C1C2=C(C=CC(=C2)C#N)C3=C1C=C(C=C3)[N+](=O)[O-]", "cid": 38220, "name": "Compound_38220", "mw": 236.23 }, { "smiles": "COC1=C(C=C(C=C1)N)N.OS(=O)(=O)O", "cid": 38221, "name": "Compound_38221", "mw": 236.25 }, { "smiles": "CCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O", "cid": 38222, "name": "Compound_38222", "mw": 312.48 }, { "smiles": "C[As](=O)([O-])[O-].[K+].[K+]", "cid": 38223, "name": "Compound_38223", "mw": 216.15 }, { "smiles": "CCCC(C1=CC=CC=C1)(C(=O)NC2=CC=CC=C2)O", "cid": 38224, "name": "Compound_38224", "mw": 269.34 }, { "smiles": "CCCC(C1=CC=CC=C1)(C(=O)NC2=CC=C(C=C2)Br)O", "cid": 38225, "name": "Compound_38225", "mw": 348.24 }, { "smiles": "CCCC(C1=CC=CC=C1)(C(=O)NC2=CC=C(C=C2)Cl)O", "cid": 38226, "name": "Compound_38226", "mw": 303.79 }, { "smiles": "CCCC(C1=CC=CC=C1)(C(=O)NC2=CC(=CC=C2)Cl)O", "cid": 38227, "name": "Compound_38227", "mw": 303.79 }, { "smiles": "CC(=O)NC1=C(C=CC(=C1)C(=O)OC)C2=CC=CC=C2", "cid": 38228, "name": "Compound_38228", "mw": 269.3 }, { "smiles": "CC(C)(C)C(=NOC(=O)NC)CS(=O)C", "cid": 38229, "name": "Compound_38229", "mw": 234.32 }, { "smiles": "CC(C)(C)C(=NOC(=O)NC)CS(=O)(=O)C", "cid": 38230, "name": "Compound_38230", "mw": 250.32 }, { "smiles": "CNN1CC2=CC=CC=C2CC1=O", "cid": 38231, "name": "Compound_38231", "mw": 176.22 }, { "smiles": "CC(C)(C)C(=NO)CSC", "cid": 38232, "name": "Compound_38232", "mw": 161.27 }, { "smiles": "CC(C)(C)C(=NO)CS(=O)(=O)C", "cid": 38233, "name": "Compound_38233", "mw": 193.27 }, { "smiles": "CC(C)(C)C(=NO)CS(=O)C", "cid": 38234, "name": "Compound_38234", "mw": 177.27 }, { "smiles": "CC(C)(C)C(=NOC(=O)NC)CSC", "cid": 38235, "name": "Compound_38235", "mw": 218.32 }, { "smiles": "CCN=C(N)N[N+](=O)[O-]", "cid": 38236, "name": "Compound_38236", "mw": 132.12 }, { "smiles": "CC1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3", "cid": 38237, "name": "Compound_38237", "mw": 284.75 }, { "smiles": "C1=CC=C(C=C1)C[C@H]2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4", "cid": 38238, "name": "Compound_38238", "mw": 360.84 }, { "smiles": "C(CC#N)CC(=O)O", "cid": 38239, "name": "Compound_38239", "mw": 113.12 }, { "smiles": "CCOC1=C(C=C(C=C1OC)CCN)OC", "cid": 38240, "name": "Compound_38240", "mw": 225.29 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C=O", "cid": 38241, "name": "Compound_38241", "mw": 253.3 }, { "smiles": "CC(=NNC1=CC=C(C=C1)[N+](=O)[O-])Cl", "cid": 38243, "name": "Compound_38243", "mw": 213.62 }, { "smiles": "CCCC(=NNC1=CC=C(C=C1)[N+](=O)[O-])Cl", "cid": 38245, "name": "Compound_38245", "mw": 241.68 }, { "smiles": "C1=C2C(=CC(=C1Cl)Br)N=C(N2)C(F)(F)F", "cid": 38246, "name": "Compound_38246", "mw": 299.48 }, { "smiles": "C1=CC(=CC=C1C#N)NC(=O)[C@H](CC(=O)O)NC(=O)C(F)(F)F", "cid": 38247, "name": "Compound_38247", "mw": 329.23 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)O)[N+](=O)[O-]", "cid": 38248, "name": "Compound_38248", "mw": 208.0 }, { "smiles": "COC1=CC2=C(C=C1)C(CCC2)[NH3+].[Cl-]", "cid": 38249, "name": "Compound_38249", "mw": 213.71 }, { "smiles": "COC1=CC2=C(C=C1)C(CCC2)N", "cid": 38250, "name": "Compound_38250", "mw": 177.25 }, { "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "cid": 38251, "name": "Compound_38251", "mw": 390.86 }, { "smiles": "C1=CC=C2C(=C1)OC3=C(O2)C=C(C=C3)Cl", "cid": 38252, "name": "Compound_38252", "mw": 218.64 }, { "smiles": "C1=CC=C2C(=C1)OC3=C(O2)C(=C(C=C3Cl)Cl)Cl", "cid": 38253, "name": "Compound_38253", "mw": 287.53 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "cid": 38254, "name": "Compound_38254", "mw": 356.42 }, { "smiles": "C1=C(C2=C(C(=C1Cl)Cl)OC3=C(O2)C(=C(C=C3Cl)Cl)Cl)Cl", "cid": 38255, "name": "Compound_38255", "mw": 390.86 }, { "smiles": "CCCCNC1C2CC3CC(C2)CC1C3.Cl", "cid": 38256, "name": "Compound_38256", "mw": 243.82 }, { "smiles": "CCCCNC1C2CC3CC(C2)CC1C3", "cid": 38257, "name": "Compound_38257", "mw": 207.36 }, { "smiles": "C(NC(=O)NC1C(=O)NC(=O)N1CO)NC(=O)NC2C(=O)NC(=O)N2CO", "cid": 38258, "name": "Compound_38258", "mw": 388.3 }, { "smiles": "CCCCCCC1=C(C=C(C=C1)C)O", "cid": 38259, "name": "Compound_38259", "mw": 192.3 }, { "smiles": "CC1=C(C2=C3C=C1O[C@H]4C(C([C@@H](C(O4)COC(=O)C5=C(C=CC(=C5)C6=C(C=CC(=C6)C(O3)CC2=O)O)O)O)O)O)O", "cid": 38260, "name": "Compound_38260", "mw": 566.52 }, { "smiles": "CC1=C(C2=C3C=C1O[C@H]4C(C([C@@H](C(O4)COC(=O)C5=CC=CC(=C5O)C6=C(C=CC(=C6)C(O3)CC2=O)O)O)O)O)O", "cid": 38261, "name": "Compound_38261", "mw": 566.52 }, { "smiles": "CC(=O)N=C(N)N", "cid": 38263, "name": "Compound_38263", "mw": 101.11 }, { "smiles": "CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl.CCCCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 38264, "name": "Compound_38264", "mw": 588.74 }, { "smiles": "CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl.CNC(=O)N(C)C1=NC2=CC=CC=C2S1", "cid": 38265, "name": "Compound_38265", "mw": 456.35 }, { "smiles": "CC1=CC2=CC=CC=C2CC1", "cid": 38266, "name": "Compound_38266", "mw": 144.22 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CCBr)C2C3=CC=CC=C3C4=CC=CC=C24.[Br-]", "cid": 38267, "name": "Compound_38267", "mw": 459.23 }, { "smiles": "C1=CC=C(C=C1)CN(CCBr)C2C3=CC=CC=C3C4=CC=CC=C24", "cid": 38268, "name": "Compound_38268", "mw": 378.31 }, { "smiles": "C(F)(F)Cl.C(C(F)(F)Cl)(F)(F)F", "cid": 38271, "name": "Compound_38271", "mw": 240.93 }, { "smiles": "CCCCCCCCCC1=CC(=C(C=C1)C2=CC=C(C=C2)C=NO)O.CCCCC(CC)C(C(=NO)C(CC)CCCC)O", "cid": 38272, "name": "Compound_38272", "mw": 610.92 }, { "smiles": "CCCCCCCCCC1=CC(=C(C=C1)C2=CC=C(C=C2)C=NO)O", "cid": 38273, "name": "Compound_38273", "mw": 339.48 }, { "smiles": "CCCCC(CC)C(C(=NO)C(CC)CCCC)O", "cid": 38274, "name": "Compound_38274", "mw": 271.44 }, { "smiles": "CC1C(C(CC(O1)OC2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C(=O)C)O)N)O", "cid": 38276, "name": "Compound_38276", "mw": 513.5 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "cid": 38277, "name": "Compound_38277", "mw": 326.44 }, { "smiles": "CCC[NH2+]CC(=O)NC1=C(C=C(C=C1)OC2=CC=CC=C2)C.[Cl-]", "cid": 38278, "name": "Compound_38278", "mw": 334.85 }, { "smiles": "CCCNCC(=O)NC1=C(C=C(C=C1)OC2=CC=CC=C2)C", "cid": 38279, "name": "Compound_38279", "mw": 298.39 }, { "smiles": "CCCOC(=O)C1=CC2=CC=CC=C2OC1=O", "cid": 38280, "name": "Compound_38280", "mw": 232.23 }, { "smiles": "C(CN(CC(=O)CCl)[N+](=O)[O-])C(=O)CCl", "cid": 38281, "name": "Compound_38281", "mw": 257.07 }, { "smiles": "C1CNCCC1(C2=CC=C(C=C2)Cl)O", "cid": 38282, "name": "Compound_38282", "mw": 211.69 }, { "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "cid": 38283, "name": "Compound_38283", "mw": 375.47 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=CC(=C2)C=O", "cid": 38284, "name": "Compound_38284", "mw": 198.22 }, { "smiles": "CC(C)(C)SC1=NC2=CC=CC=C2S1", "cid": 38285, "name": "Compound_38285", "mw": 223.37 }, { "smiles": "CC(C)[NH2+]CC(COC1=CC=CC2=C1OC(=C2)C(=O)C)O.[Cl-]", "cid": 38286, "name": "Compound_38286", "mw": 327.81 }, { "smiles": "CC(=O)C1=CC2=C(O1)C(=CC=C2)OCC(CNC(C)(C)C)O", "cid": 38287, "name": "Compound_38287", "mw": 305.37 }, { "smiles": "CC(=O)C1=CC2=C(O1)C=CC=C2OCC(CNC(C)(C)C)O", "cid": 38288, "name": "Compound_38288", "mw": 305.37 }, { "smiles": "CCOC(=O)C1=CC2=C(O1)C(=CC=C2)OCC(CNC(C)C)O", "cid": 38289, "name": "Compound_38289", "mw": 321.37 }, { "smiles": "CCC(C)NCC(COC1=CC=CC2=C1OC(=C2)C(=O)C)O", "cid": 38290, "name": "Compound_38290", "mw": 305.37 }, { "smiles": "CCC1=CC2=C(C=CC(=C2O1)OCC(CNC(C)C)O)C(=O)C", "cid": 38291, "name": "Compound_38291", "mw": 319.4 }, { "smiles": "C1=CC=C(C=C1)CNCCNCCN", "cid": 38292, "name": "Compound_38292", "mw": 193.29 }, { "smiles": "CC(=O)C1=CC=C(S1)[N+](=O)[O-]", "cid": 38293, "name": "Compound_38293", "mw": 171.18 }, { "smiles": "CC1=C(C(=C(C(=C1Br)Br)Br)Br)Cl", "cid": 38294, "name": "Compound_38294", "mw": 442.17 }, { "smiles": "COC(=O)C1C2CC(C1C(=O)OC)C=C2", "cid": 38295, "name": "Compound_38295", "mw": 210.23 }, { "smiles": "CC1=CC(=C2C(=C1)C(=O)C(=O)N2)C", "cid": 38296, "name": "Compound_38296", "mw": 175.19 }, { "smiles": "CN1CCC(=C2C3=C(N=CC=C3)OC4=CC=CC=C42)CC1", "cid": 38298, "name": "Compound_38298", "mw": 278.36 }, { "smiles": "CCOP(=S)(OCC)OC1=CN=C(C=C1)F", "cid": 38300, "name": "Compound_38300", "mw": 265.25 }, { "smiles": "CCCCCCNN.OS(=O)(=O)O", "cid": 38301, "name": "Compound_38301", "mw": 214.29 }, { "smiles": "CCCCCCNN", "cid": 38302, "name": "Compound_38302", "mw": 116.21 }, { "smiles": "CCCCCCCNN.OS(=O)(=O)O", "cid": 38303, "name": "Compound_38303", "mw": 228.31 }, { "smiles": "C1C(CN(C1=O)C2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)O", "cid": 38304, "name": "Compound_38304", "mw": 324.34 }, { "smiles": "COC(=O)C1=CC=CC=C1N2CC(CC2=O)C(=O)N3CCOCC3", "cid": 38305, "name": "Compound_38305", "mw": 332.36 }, { "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "cid": 38306, "name": "Compound_38306", "mw": 395.33 }, { "smiles": "CC(C)(OC(C)(C)Cl)Cl", "cid": 38307, "name": "Compound_38307", "mw": 171.07 }, { "smiles": "C1=C(C2C(C1O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)O", "cid": 38308, "name": "Compound_38308", "mw": 370.87 }, { "smiles": "C1C(C(=O)NC1=O)Br", "cid": 38309, "name": "Compound_38309", "mw": 177.98 }, { "smiles": "CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C", "cid": 38310, "name": "Compound_38310", "mw": 338.5 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(CCCBr)CCCBr", "cid": 38311, "name": "Compound_38311", "mw": 439.2 }, { "smiles": "CC1=C(C=CC(=C1)N(CC(C)Br)CC(C)Br)N=NC2=CC=CC=C2C(=O)O", "cid": 38312, "name": "Compound_38312", "mw": 497.23 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)NCCCN(C)C", "cid": 38313, "name": "Compound_38313", "mw": 340.6 }, { "smiles": "C1=CC(=CC=C1CC(=[NH2+])N)[N+](=O)[O-].[Cl-]", "cid": 38314, "name": "Compound_38314", "mw": 215.64 }, { "smiles": "C1=CC(=CC=C1CC(=N)N)[N+](=O)[O-]", "cid": 38315, "name": "Compound_38315", "mw": 179.18 }, { "smiles": "C=CCNC1=CC=C(C=C1)CC(=O)O", "cid": 38316, "name": "Compound_38316", "mw": 191.23 }, { "smiles": "CCNC1=CC=C(C=C1)CC(=O)O", "cid": 38317, "name": "Compound_38317", "mw": 179.22 }, { "smiles": "CCCNC1=CC=C(C=C1)CC(=O)O", "cid": 38318, "name": "Compound_38318", "mw": 193.25 }, { "smiles": "CCCCNC1=CC=C(C=C1)CC(=O)O", "cid": 38319, "name": "Compound_38319", "mw": 207.27 }, { "smiles": "C1=CC=C(C=C1)CNC2=CC=C(C=C2)CC(=O)O", "cid": 38320, "name": "Compound_38320", "mw": 241.29 }, { "smiles": "CC(=C)CNC1=CC=C(C=C1)CC(=O)O", "cid": 38321, "name": "Compound_38321", "mw": 205.26 }, { "smiles": "C#CCNC1=CC=C(C=C1)CC(=O)O", "cid": 38322, "name": "Compound_38322", "mw": 189.21 }, { "smiles": "CC1=CC(=CC(=C1C(=O)NCCN2CCOCC2)C)N", "cid": 38324, "name": "Compound_38324", "mw": 277.37 }, { "smiles": "CC1=CC(=CC(=C1C(=O)NCCN2CCCCC2)C)N", "cid": 38325, "name": "Compound_38325", "mw": 275.4 }, { "smiles": "CC1=CC(=CC(=C1C(=O)NCCN2CCN(CC2)C3=CC=CC=C3)C)N", "cid": 38326, "name": "Compound_38326", "mw": 352.48 }, { "smiles": "C1=CC(=CC=C1C(=O)NCC(=O)NO)[N+](=O)[O-]", "cid": 38327, "name": "Compound_38327", "mw": 239.19 }, { "smiles": "C[N+](C)(C)CI.[I-]", "cid": 38328, "name": "Compound_38328", "mw": 326.95 }, { "smiles": "CC1=CC(=[NH+]C(=C1)NCC(C2=CC=CC=C2)O)C.[Cl-]", "cid": 38330, "name": "Compound_38330", "mw": 278.78 }, { "smiles": "CC1=CC(=NC(=C1)NCC(C2=CC=CC=C2)O)C", "cid": 38331, "name": "Compound_38331", "mw": 242.32 }, { "smiles": "COC1=CC2=C(C=C1)NC(=O)C2=O", "cid": 38333, "name": "Compound_38333", "mw": 177.16 }, { "smiles": "CCP1(=O)C(CC(O1)(C)C)(C)O", "cid": 38334, "name": "Compound_38334", "mw": 192.19 }, { "smiles": "CCN(CC)P1(=O)C(CC(O1)(C)C)(C)O", "cid": 38335, "name": "Compound_38335", "mw": 235.26 }, { "smiles": "CC1(CC(P(=O)(O1)C2=CC=CC=C2)(C)O)C", "cid": 38336, "name": "Compound_38336", "mw": 240.24 }, { "smiles": "CCOP1(=O)C(CC(O1)(C)C)(C)O", "cid": 38337, "name": "Compound_38337", "mw": 208.19 }, { "smiles": "C1=CC=C2C(=C1)C(=C(S2(=O)=O)Cl)NCCN", "cid": 38338, "name": "Compound_38338", "mw": 258.73 }, { "smiles": "C1CN(CCN1)C2=C(S(=O)(=O)C3=CC=CC=C32)Cl", "cid": 38339, "name": "Compound_38339", "mw": 284.77 }, { "smiles": "CN1CCN(CC1)C2=C(S(=O)(=O)C3=CC=CC=C32)Cl", "cid": 38340, "name": "Compound_38340", "mw": 298.79 }, { "smiles": "C1CN(CC[NH2+]1)C2=C(S(=O)(=O)C3=CC=CC=C32)Cl.[Cl-]", "cid": 38341, "name": "Compound_38341", "mw": 321.23 }, { "smiles": "C[NH+](C)[C@H]1CCC2=CC=CC=C2[C@H]1OC(=O)C3=CC=CC=C3.[Cl-]", "cid": 38342, "name": "Compound_38342", "mw": 331.84 }, { "smiles": "CN(C)[C@H]1CCC2=CC=CC=C2[C@H]1OC(=O)C3=CC=CC=C3", "cid": 38343, "name": "Compound_38343", "mw": 295.38 }, { "smiles": "C[NH+](C)C1CCC2=CC=CC=C2C1OC(=O)C3=CC=CC=C3.[Cl-]", "cid": 38344, "name": "Compound_38344", "mw": 331.84 }, { "smiles": "CN(C)C1CCC2=CC=CC=C2C1OC(=O)C3=CC=CC=C3", "cid": 38345, "name": "Compound_38345", "mw": 295.38 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@]2(C#C)O)O)CCC4=C3C=CC(=C4)OC5CCCC5", "cid": 38346, "name": "Compound_38346", "mw": 380.53 }, { "smiles": "C1COP(=O)(NC1OO)N(CCCl)CCCl", "cid": 38347, "name": "Compound_38347", "mw": 293.09 }, { "smiles": "CCCSN1C(=O)C2=CC=CC=C2C1=O", "cid": 38348, "name": "Compound_38348", "mw": 221.28 }, { "smiles": "C1=C2C(=CC(=C1Cl)Cl)N=C(N2)CCl", "cid": 38349, "name": "Compound_38349", "mw": 235.5 }, { "smiles": "CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)C", "cid": 38350, "name": "Compound_38350", "mw": 321.42 }, { "smiles": "C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O", "cid": 38351, "name": "Compound_38351", "mw": 781.77 }, { "smiles": "CC(C)NCC(COC1=CC=CC=C1SC)O", "cid": 38353, "name": "Compound_38353", "mw": 255.38 }, { "smiles": "CC1=C2C3C(O3)C4=CC=CC=C4C2=C(C5=CC=CC=C15)C", "cid": 38354, "name": "Compound_38354", "mw": 272.35 }, { "smiles": "C[NH+]1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C.CS(=O)(=O)[O-]", "cid": 38355, "name": "Compound_38355", "mw": 513.71 }, { "smiles": "CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C", "cid": 38356, "name": "Compound_38356", "mw": 417.6 }, { "smiles": "CC1N(CCO1)N=O", "cid": 38357, "name": "Compound_38357", "mw": 116.12 }, { "smiles": "CN(COC)N=O", "cid": 38358, "name": "Compound_38358", "mw": 104.11 }, { "smiles": "CCCCCCCCCCOC1=CC=C(C=C1)N", "cid": 38359, "name": "Compound_38359", "mw": 249.4 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)N", "cid": 38360, "name": "Compound_38360", "mw": 193.29 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)C(=O)NCCC4=CC(=C(C=C4)O)O", "cid": 38361, "name": "Compound_38361", "mw": 315.41 }, { "smiles": "CC(=O)C1=CC=C(C=C1)N2CCOCC2", "cid": 38362, "name": "Compound_38362", "mw": 205.26 }, { "smiles": "C1CCN(CC1)C2=CC=C(C=C2)CC(=O)O", "cid": 38363, "name": "Compound_38363", "mw": 219.28 }, { "smiles": "CCCCC(CCOC(=O)C)O", "cid": 38364, "name": "Compound_38364", "mw": 174.24 }, { "smiles": "CCOP(=O)(C)SCC[N+](C)(C)C1=CC(=CC=C1)Cl.COS(=O)(=O)[O-]", "cid": 38366, "name": "Compound_38366", "mw": 433.92 }, { "smiles": "CC(CNC(=O)OCC1=CC=CC=C1)Br", "cid": 38369, "name": "Compound_38369", "mw": 272.14 }, { "smiles": "COC1=C(C=C(C=C1)C(C2=NC=CC3=CC(=C(C=C32)OC)OC)N)OC", "cid": 38370, "name": "Compound_38370", "mw": 354.41 }, { "smiles": "COC1=C(C=C(C=C1)C(C2=NC=CC3=CC(=C(C=C32)OC)OC)NCCC4=CC=CC=C4)OC", "cid": 38371, "name": "Compound_38371", "mw": 458.56 }, { "smiles": "C1CCC(CC1)NC(=O)CCC2=CC=C(O2)[N+](=O)[O-]", "cid": 38372, "name": "Compound_38372", "mw": 266.3 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N.Cl", "cid": 38374, "name": "Compound_38374", "mw": 229.79 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N", "cid": 38375, "name": "Compound_38375", "mw": 193.33 }, { "smiles": "C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)O", "cid": 38376, "name": "Compound_38376", "mw": 271.27 }, { "smiles": "CC(C[NH+](CC1=CC=CC=C1)CC2=CC=CC=C2)Cl.[Cl-]", "cid": 38377, "name": "Compound_38377", "mw": 310.27 }, { "smiles": "CC(CN(CC1=CC=CC=C1)CC2=CC=CC=C2)Cl", "cid": 38378, "name": "Compound_38378", "mw": 273.81 }, { "smiles": "C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C", "cid": 38379, "name": "Compound_38379", "mw": 416.65 }, { "smiles": "CCO[Si](CCSC(=O)C)(OCC)OCC", "cid": 38381, "name": "Compound_38381", "mw": 266.43 }, { "smiles": "CC(=O)OCC[N+](C)(C)CCCl.[I-]", "cid": 38382, "name": "Compound_38382", "mw": 321.59 }, { "smiles": "C1=CC=NC(=C1)C(=O)CBr", "cid": 38384, "name": "Compound_38384", "mw": 200.03 }, { "smiles": "C1=CC(=C(C(=C1)Br)Br)C2=CC(=C(C=C2)Br)Br", "cid": 38385, "name": "Compound_38385", "mw": 469.8 }, { "smiles": "C1=CC(=CC=C1OC2=C(C(=C(C=C2)Br)Br)Br)Br", "cid": 38386, "name": "Compound_38386", "mw": 485.79 }, { "smiles": "CC(C)OCCC(C)O", "cid": 38387, "name": "Compound_38387", "mw": 132.2 }, { "smiles": "C(CCl)C(OP(=O)(OC(CCCl)Cl)OC(CCCl)Cl)Cl", "cid": 38388, "name": "Compound_38388", "mw": 430.91 }, { "smiles": "C1=CC=C(C=C1)C(=CC=O)Cl", "cid": 38389, "name": "Compound_38389", "mw": 166.61 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(CCBr)CCBr", "cid": 38390, "name": "Compound_38390", "mw": 411.14 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)N=NC2=CC=C(C=C2)N(CCBr)CCBr", "cid": 38391, "name": "Compound_38391", "mw": 455.15 }, { "smiles": "CC1=C(C=CC(=C1)N(CCBr)CCBr)N=NC2=CC=CC=C2C(=O)O", "cid": 38392, "name": "Compound_38392", "mw": 469.18 }, { "smiles": "CS(=O)(=O)OCCN(CCOS(=O)(=O)C)C1=CC=C(C=C1)N=NC2=CC=CC=C2", "cid": 38393, "name": "Compound_38393", "mw": 441.53 }, { "smiles": "CS(=O)(=O)OCCN(CCOS(=O)(=O)C)C1=CC=C(C=C1)N=NC2=CC=CC=C2C(=O)O", "cid": 38394, "name": "Compound_38394", "mw": 485.54 }, { "smiles": "CC1=C(C=CC(=C1)N(CCOS(=O)(=O)C)CCOS(=O)(=O)C)N=NC2=CC=CC=C2C(=O)O", "cid": 38395, "name": "Compound_38395", "mw": 499.57 }, { "smiles": "CC(CN(CC(C)Cl)C1=CC=C(C=C1)N=NC2=CC=CC=C2)Cl", "cid": 38396, "name": "Compound_38396", "mw": 350.29 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)N=NC2=CC=C(C=C2)N(CCCl)CCCl", "cid": 38397, "name": "Compound_38397", "mw": 366.25 }, { "smiles": "CC1=C(C=CC(=C1)N(CCI)CCI)N=NC2=CC=CC=C2C(=O)O", "cid": 38398, "name": "Compound_38398", "mw": 563.18 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)N=NC2=CC=C(C=C2)N(CCCCl)CCCCl", "cid": 38399, "name": "Compound_38399", "mw": 394.3 }, { "smiles": "CC1=C(C=CC(=C1)N(CCCCl)CCCCl)N=NC2=CC=CC=C2C(=O)O", "cid": 38400, "name": "Compound_38400", "mw": 408.33 }, { "smiles": "COC1=C(C=CC(=C1)N=NC2=CC=CC=C2C(=O)O)N(CCCl)CCCl", "cid": 38401, "name": "Compound_38401", "mw": 396.27 }, { "smiles": "C1=CC(=CC=C1C[NH+](CCCl)CCCl)[N+](=O)[O-].[Cl-]", "cid": 38402, "name": "Compound_38402", "mw": 313.61 }, { "smiles": "C1=CC(=CC=C1CN(CCCl)CCCl)[N+](=O)[O-]", "cid": 38403, "name": "Compound_38403", "mw": 277.15 }, { "smiles": "CC(CN(CC(C)Br)C1=CC(=C(C=C1)N=NC2=CC=CC=C2C(=O)O)OC)Br", "cid": 38404, "name": "Compound_38404", "mw": 513.23 }, { "smiles": "C[C@@H]([C@](C(C)C)(C(=O)OC[C@H]1CC[NH+]2C1CCC2)O)O.[Cl-]", "cid": 38405, "name": "Compound_38405", "mw": 321.84 }, { "smiles": "CCC1=C(C(=CC=C1)CC)N(CNC(=O)C)C(=O)CCl", "cid": 38407, "name": "Compound_38407", "mw": 296.8 }, { "smiles": "C[Si]1(O[Si](O[Si]2(C3=CC=CC=C3C4=CC=CC=C4O2)O[Si](O1)(C)C)(C)C)C", "cid": 38408, "name": "Compound_38408", "mw": 434.75 }, { "smiles": "C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl", "cid": 38409, "name": "Compound_38409", "mw": 331.18 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl", "cid": 38410, "name": "Compound_38410", "mw": 429.77 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "cid": 38411, "name": "Compound_38411", "mw": 464.22 }, { "smiles": "COC(=O)C1=C(C=CC(=C1[N+](=O)[O-])Cl)Cl", "cid": 38412, "name": "Compound_38412", "mw": 250.04 }, { "smiles": "CC(=O)OCC(=O)CCl", "cid": 38413, "name": "Compound_38413", "mw": 150.56 }, { "smiles": "CN(CCO)CCO.CN(CCO)CCO.[Cl-].[Cl-].[Co+2]", "cid": 38414, "name": "Compound_38414", "mw": 368.17 }, { "smiles": "CCOCC=C(C)CCC=C(C)C", "cid": 38415, "name": "Compound_38415", "mw": 182.31 }, { "smiles": "CC1CCCCC12O[C@@H]3C(O[C@H](CC3O2)O[C@H]4CC[C@@]5(C6CC[C@@]7([C@H](CC[C@@]7(C6CC[C@@]5(C4)O)O)C8=CC(=O)OC8)C)C=O)C", "cid": 38416, "name": "Compound_38416", "mw": 628.8 }, { "smiles": "CC1CCCC2(C1)O[C@@H]3C(O[C@H](CC3O2)O[C@H]4CC[C@@]5(C6CC[C@@]7([C@H](CC[C@@]7(C6CC[C@@]5(C4)O)O)C8=CC(=O)OC8)C)C=O)C", "cid": 38417, "name": "Compound_38417", "mw": 628.8 }, { "smiles": "CC1CCC2(CC1)O[C@@H]3C(O[C@H](CC3O2)O[C@H]4CC[C@@]5(C6CC[C@@]7([C@H](CC[C@@]7(C6CC[C@@]5(C4)O)O)C8=CC(=O)OC8)C)C=O)C", "cid": 38418, "name": "Compound_38418", "mw": 628.8 }, { "smiles": "CCCCCCCCC1(O[C@@H]2C(O[C@H](CC2O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)C)CC", "cid": 38419, "name": "Compound_38419", "mw": 686.93 }, { "smiles": "C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC=CC=C2", "cid": 38421, "name": "Compound_38421", "mw": 305.36 }, { "smiles": "C1=CC=C(C=C1)C[C@H](C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)Br", "cid": 38422, "name": "Compound_38422", "mw": 384.25 }, { "smiles": "COC1=C(C=C(C=C1)CC[NH+]=C(CS)N)OC.[Cl-]", "cid": 38423, "name": "Compound_38423", "mw": 290.82 }, { "smiles": "COC1=C(C=C(C=C1)CCN=C(CS)N)OC", "cid": 38424, "name": "Compound_38424", "mw": 254.35 }, { "smiles": "C1COCC[NH+]1CCC[NH+]=C(CS)N.[Cl-].[Cl-]", "cid": 38425, "name": "Compound_38425", "mw": 290.26 }, { "smiles": "C1COCCN1CCCN=C(CS)N", "cid": 38426, "name": "Compound_38426", "mw": 217.34 }, { "smiles": "C1CCC(C1)C[NH+]=C(CSSCC(=[NH+]CC2CCCC2)N)N.[Cl-].[Cl-]", "cid": 38427, "name": "Compound_38427", "mw": 415.5 }, { "smiles": "C1CCC(C1)CN=C(CSSCC(=NCC2CCCC2)N)N", "cid": 38428, "name": "Compound_38428", "mw": 342.58 }, { "smiles": "C1CCC(CC1)CCC[NH+]=C(CSSCC(=[NH+]CCCC2CCCCC2)N)N.[Cl-].[Cl-]", "cid": 38429, "name": "Compound_38429", "mw": 499.66 }, { "smiles": "C1CCC(CC1)CCCN=C(CSSCC(=NCCCC2CCCCC2)N)N", "cid": 38430, "name": "Compound_38430", "mw": 426.74 }, { "smiles": "C1CCCC(CC1)CC[NH+]=C(CSSCC(=[NH+]CCC2CCCCCC2)N)N.[Cl-].[Cl-]", "cid": 38431, "name": "Compound_38431", "mw": 499.66 }, { "smiles": "C1CCCC(CC1)CCN=C(CSSCC(=NCCC2CCCCCC2)N)N", "cid": 38432, "name": "Compound_38432", "mw": 426.74 }, { "smiles": "C1CCCC(CCC1)C[NH+]=C(CSSCC(=[NH+]CC2CCCCCCC2)N)N.[Cl-].[Cl-]", "cid": 38433, "name": "Compound_38433", "mw": 499.66 }, { "smiles": "C1CCCC(CCC1)CN=C(CSSCC(=NCC2CCCCCCC2)N)N", "cid": 38434, "name": "Compound_38434", "mw": 426.74 }, { "smiles": "CC(C)(C)SC1=CC=C(C=C1)CC[NH+]=C(CSSCC(=[NH+]CCC2=CC=C(C=C2)SC(C)(C)C)N)N.[Cl-].[Cl-]", "cid": 38435, "name": "Compound_38435", "mw": 635.86 }, { "smiles": "CC(C)(C)SC1=CC=C(C=C1)CCN=C(CSSCC(=NCCC2=CC=C(C=C2)SC(C)(C)C)N)N", "cid": 38436, "name": "Compound_38436", "mw": 562.94 }, { "smiles": "CCCN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC", "cid": 38437, "name": "Compound_38437", "mw": 323.44 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)C(C=O)C(=O)C3=C(C=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5", "cid": 38438, "name": "Compound_38438", "mw": 480.52 }, { "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl", "cid": 38439, "name": "Compound_38439", "mw": 356.42 }, { "smiles": "C(=C[As](C=CCl)Cl)Cl", "cid": 38440, "name": "Compound_38440", "mw": 233.36 }, { "smiles": "CC1=CC(=NN1C2=NC3=CC=CC=C3N2)C", "cid": 38441, "name": "Compound_38441", "mw": 212.26 }, { "smiles": "C1=CC(=CC=C1C=[N+](CCO)[O-])[N+](=O)[O-]", "cid": 38442, "name": "Compound_38442", "mw": 210.19 }, { "smiles": "CC1C(=CC2=CC=CC=C2O1)[N+](=O)[O-]", "cid": 38444, "name": "Compound_38444", "mw": 191.19 }, { "smiles": "C1CC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)C1", "cid": 38445, "name": "Compound_38445", "mw": 191.19 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC2=C(C(=C(C=C2Cl)Cl)Cl)Cl", "cid": 38446, "name": "Compound_38446", "mw": 445.77 }, { "smiles": "C1=CC(=CC(=C1)I)CN(CCCl)CCCl", "cid": 38447, "name": "Compound_38447", "mw": 358.05 }, { "smiles": "C1=CC=C(C(=C1)CN(CCCl)CCCl)I", "cid": 38448, "name": "Compound_38448", "mw": 358.05 }, { "smiles": "CCC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)CC", "cid": 38449, "name": "Compound_38449", "mw": 251.28 }, { "smiles": "CCCC(=O)N(C)C(=O)OC1=CC=CC2=C1OC(O2)(C)C", "cid": 38450, "name": "Compound_38450", "mw": 293.32 }, { "smiles": "CCCCC(=O)N(C)C(=O)OC1=CC=CC2=C1OC(O2)(C)C", "cid": 38451, "name": "Compound_38451", "mw": 307.35 }, { "smiles": "CCCC(=O)N(C)C(=O)OC1=CC=CC2=C1OCO2", "cid": 38452, "name": "Compound_38452", "mw": 265.26 }, { "smiles": "CC(=O)OCC[N+](C)(C)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)CCOC(=O)C.[Br-].[Br-]", "cid": 38453, "name": "Compound_38453", "mw": 658.43 }, { "smiles": "CN1C(=O)C2(N(C(=O)C1(SS2)CC3=CC=CC=C3)C)CO", "cid": 38455, "name": "Compound_38455", "mw": 324.43 }, { "smiles": "C1CCC(C1)(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3Cl", "cid": 38456, "name": "Compound_38456", "mw": 313.83 }, { "smiles": "CC(C)C[NH2+]CC(=O)NC1(CCCC1)CC2=CC=CC=C2.[Cl-]", "cid": 38457, "name": "Compound_38457", "mw": 324.9 }, { "smiles": "CC(C)CNCC(=O)NC1(CCCC1)CC2=CC=CC=C2", "cid": 38458, "name": "Compound_38458", "mw": 288.43 }, { "smiles": "CN(C)CCCC1(C(CCOC2=C1C=CC(=C2)Cl)C3=CC=CC=C3)O", "cid": 38460, "name": "Compound_38460", "mw": 359.9 }, { "smiles": "C[NH+](C)CCCC1(CCOC2=C(C1(CCC[NH+](C)C)O)C=CC(=C2)Cl)C3=CC=CC=C3.[Cl-].[Cl-]", "cid": 38461, "name": "Compound_38461", "mw": 517.97 }, { "smiles": "CN(C)CCCC1(CCOC2=C(C1(CCCN(C)C)O)C=CC(=C2)Cl)C3=CC=CC=C3", "cid": 38462, "name": "Compound_38462", "mw": 445.05 }, { "smiles": "CCCC(C)(C#CC[NH+](CCCl)CCCl)O.[Cl-]", "cid": 38463, "name": "Compound_38463", "mw": 302.67 }, { "smiles": "CCCC(C)(C#CCN(CCCl)CCCl)O", "cid": 38464, "name": "Compound_38464", "mw": 266.21 }, { "smiles": "CCCCC(C)(CC#C[NH+](CCCl)CCCl)O.[Cl-]", "cid": 38465, "name": "Compound_38465", "mw": 316.7 }, { "smiles": "CCCCC(C)(CC#CN(CCCl)CCCl)O", "cid": 38466, "name": "Compound_38466", "mw": 280.24 }, { "smiles": "CCC(C)(C#CC[NH+](CCCl)CCCl)OC.[Cl-]", "cid": 38467, "name": "Compound_38467", "mw": 302.67 }, { "smiles": "CCC(C)(C#CCN(CCCl)CCCl)OC", "cid": 38468, "name": "Compound_38468", "mw": 266.21 }, { "smiles": "CCC(CC)(C#CC[NH+](CCCl)CCCl)O.[Cl-]", "cid": 38469, "name": "Compound_38469", "mw": 302.67 }, { "smiles": "CCC(CC)(C#CCN(CCCl)CCCl)O", "cid": 38470, "name": "Compound_38470", "mw": 266.21 }, { "smiles": "C[NH+]1CCC2=C(C1)CC3=C(N2)C=CC4=CC=CC=C34.[Cl-]", "cid": 38471, "name": "Compound_38471", "mw": 286.81 }, { "smiles": "CN1CCC2=C(C1)CC3=C(N2)C=CC4=CC=CC=C34", "cid": 38472, "name": "Compound_38472", "mw": 250.35 }, { "smiles": "C1CCC(CC1)N2CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 38473, "name": "Compound_38473", "mw": 321.46 }, { "smiles": "CC1=CC(=C2C(=NC=N2)C3=C1N(C(=N3)N)C)N(C)C", "cid": 38474, "name": "Compound_38474", "mw": 256.31 }, { "smiles": "CC1=CC2=CC3=C(C=C(C(=C3)C)N)[N+](=C2C=C1N)C.[Cl-]", "cid": 38475, "name": "Compound_38475", "mw": 287.79 }, { "smiles": "C([C@@H](C(=O)O)N=C(N)N)S", "cid": 38477, "name": "Compound_38477", "mw": 163.2 }, { "smiles": "CC1(CC(=C)C(C(=C)C1)(C)C)C", "cid": 38478, "name": "Compound_38478", "mw": 164.29 }, { "smiles": "CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]", "cid": 38479, "name": "Compound_38479", "mw": 281.31 }, { "smiles": "C1CCCC(CC1)C[NH+]=C(CSSCC(=[NH+]CC2CCCCCC2)N)N.[Cl-].[Cl-]", "cid": 38480, "name": "Compound_38480", "mw": 471.61 }, { "smiles": "C1CCCC(CC1)CN=C(CSSCC(=NCC2CCCCCC2)N)N", "cid": 38481, "name": "Compound_38481", "mw": 398.69 }, { "smiles": "CN(C)CCOC(=O)CC1CCCCC2=CC=CC=C12", "cid": 38482, "name": "Compound_38482", "mw": 275.39 }, { "smiles": "CN1CCCCC1COC(=O)CC2C=CC=CC3=C2CCCC3", "cid": 38483, "name": "Compound_38483", "mw": 315.46 }, { "smiles": "C[NH+](C)CCOC(=O)CC1=CC2=C(CCCC=C2)C=C1.[Cl-]", "cid": 38484, "name": "Compound_38484", "mw": 309.84 }, { "smiles": "CN(C)CCOC(=O)CC1=CC2=C(CCCC=C2)C=C1", "cid": 38485, "name": "Compound_38485", "mw": 273.38 }, { "smiles": "C[NH+]1CCCCC1COC(=O)CC2=CC3=C(CCCC=C3)C=C2.[Cl-]", "cid": 38486, "name": "Compound_38486", "mw": 349.9 }, { "smiles": "CN1CCCCC1COC(=O)CC2=CC3=C(CCCC=C3)C=C2", "cid": 38487, "name": "Compound_38487", "mw": 313.44 }, { "smiles": "C[NH+](C)CCOC1CCCCC2=CC=CC=C12.[Cl-]", "cid": 38488, "name": "Compound_38488", "mw": 269.82 }, { "smiles": "CN(C)CCOC1CCCCC2=CC=CC=C12", "cid": 38489, "name": "Compound_38489", "mw": 233.35 }, { "smiles": "C[NH+](C)CCOC1(CCCCC2=CC=CC=C21)C3=CC=CC=C3.C(=O)(C(=O)[O-])O", "cid": 38490, "name": "Compound_38490", "mw": 399.49 }, { "smiles": "CN(C)CCOC1(CCCCC2=CC=CC=C21)C3=CC=CC=C3", "cid": 38491, "name": "Compound_38491", "mw": 309.45 }, { "smiles": "CC1=C2C3=CC=CC=C3C(C(C2=C(C4=CC=CC=C14)CO)O)O", "cid": 38492, "name": "Compound_38492", "mw": 306.36 }, { "smiles": "C1CC(CCC1C2=CC(=CC=C2)C(F)(F)F)[NH2+]CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", "cid": 38493, "name": "Compound_38493", "mw": 443.91 }, { "smiles": "C1CC(CCC1C2=CC(=CC=C2)C(F)(F)F)NCCCC(=O)C3=CC=C(C=C3)F", "cid": 38494, "name": "Compound_38494", "mw": 407.45 }, { "smiles": "C1CC(CCC1C2=CC=C(C=C2)C(F)(F)F)[NH2+]CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", "cid": 38495, "name": "Compound_38495", "mw": 443.91 }, { "smiles": "C1CC(CCC1C2=CC=C(C=C2)C(F)(F)F)NCCCC(=O)C3=CC=C(C=C3)F", "cid": 38496, "name": "Compound_38496", "mw": 407.45 }, { "smiles": "C1=CC(=C2C=C3C=CC(=CC3=NC2=C1)N)N", "cid": 38497, "name": "Compound_38497", "mw": 209.25 }, { "smiles": "CC1=CC2=C(C3=CC=CC=C3N=C2C(=C1)C)N", "cid": 38498, "name": "Compound_38498", "mw": 222.29 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC3=C(C4=CC=CC=C4N=C32)N", "cid": 38499, "name": "Compound_38499", "mw": 270.33 }, { "smiles": "C1=CC(=CC2=NC3=C(C=C21)C=C(C=C3)N)Cl", "cid": 38500, "name": "Compound_38500", "mw": 228.68 }, { "smiles": "C1=CC(=CC2=NC3=C(C=CC(=C3)Cl)C=C21)N", "cid": 38501, "name": "Compound_38501", "mw": 228.68 }, { "smiles": "C1=CC2=CC3=C(C=C(C=C3)N)N=C2C(=C1)N", "cid": 38502, "name": "Compound_38502", "mw": 209.25 }, { "smiles": "CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC=C(C=C3)F", "cid": 38503, "name": "Compound_38503", "mw": 296.34 }, { "smiles": "C1=CC2=C(C=C1Cl)OC(=O)N2CCl", "cid": 38504, "name": "Compound_38504", "mw": 218.04 }, { "smiles": "CC(C)CCC(C)(CC#C[NH+](CCCl)CCCl)O.[Cl-]", "cid": 38505, "name": "Compound_38505", "mw": 330.73 }, { "smiles": "CC(C)CCC(C)(CC#CN(CCCl)CCCl)O", "cid": 38506, "name": "Compound_38506", "mw": 294.27 }, { "smiles": "CCN(CC)CCNC1=CC=CC=C1[N+](=O)[O-]", "cid": 38507, "name": "Compound_38507", "mw": 237.3 }, { "smiles": "COC1=C2CCCCC2=C(C=C1)NC3=NCCO3", "cid": 38508, "name": "Compound_38508", "mw": 246.31 }, { "smiles": "CC1=C(C2=CC(=C(C=C2N1)OC)OC)CC[NH+]3CCN(CC3)C4=CC=CC=C4.[Cl-]", "cid": 38510, "name": "Compound_38510", "mw": 415.97 }, { "smiles": "CN(C)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)[N+](=O)[O-])C3=CC=CC=C3", "cid": 38512, "name": "Compound_38512", "mw": 388.47 }, { "smiles": "CCC12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@]2(C#C)O", "cid": 38513, "name": "Compound_38513", "mw": 308.42 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NC(=O)C", "cid": 38514, "name": "Compound_38514", "mw": 245.24 }, { "smiles": "CC(C1=CC=CC=C1)OC(=O)CC(=O)C", "cid": 38515, "name": "Compound_38515", "mw": 206.24 }, { "smiles": "COC1=CC=C(C=C1)C2CCC(CC2)[NH2+]CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", "cid": 38516, "name": "Compound_38516", "mw": 405.94 }, { "smiles": "COC1=CC=C(C=C1)C2CCC(CC2)NCCCC(=O)C3=CC=C(C=C3)F", "cid": 38517, "name": "Compound_38517", "mw": 369.48 }, { "smiles": "CC1=C(C=CC2=C1N=C3C(=C(C=CC3=C2)N)C)N", "cid": 38518, "name": "Compound_38518", "mw": 237.31 }, { "smiles": "C=CCC(CC=C)(C(=O)NC(=O)NC1CCCCC1)C(=O)O", "cid": 38519, "name": "Compound_38519", "mw": 308.38 }, { "smiles": "CC1=C2C=CC3=C4C2=C(C=C1)C=CC4=CC5=CC=CC=C35", "cid": 38520, "name": "Compound_38520", "mw": 266.34 }, { "smiles": "C1CCC2(CC1)OCC(O2)CN=C(N)N", "cid": 38521, "name": "Compound_38521", "mw": 213.28 }, { "smiles": "CC1=CC(=C(C(=C1)C)C2=C(C3=CC=CC=C3C2=O)OC(=O)OC(C)C)C", "cid": 38522, "name": "Compound_38522", "mw": 350.41 }, { "smiles": "C1CCCCCCN(CCCCC1)N=O", "cid": 38523, "name": "Compound_38523", "mw": 212.34 }, { "smiles": "C1=CC(=C(C2=C1OC3=C(O2)C=CC(=C3Cl)Cl)Cl)Cl", "cid": 38524, "name": "Compound_38524", "mw": 321.97 }, { "smiles": "C1=CC(=C(C2=C1OC3=C(C=CC(=C3O2)Cl)Cl)Cl)Cl", "cid": 38525, "name": "Compound_38525", "mw": 321.97 }, { "smiles": "C1=CC(=C2C(=C1Cl)OC3=C(C=CC(=C3O2)Cl)Cl)Cl", "cid": 38526, "name": "Compound_38526", "mw": 321.97 }, { "smiles": "C1=CC(=C2C(=C1Cl)OC3=CC(=C(C=C3O2)Cl)Cl)Cl", "cid": 38527, "name": "Compound_38527", "mw": 321.97 }, { "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)CC(=O)N)I", "cid": 38528, "name": "Compound_38528", "mw": 613.92 }, { "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)CC(=O)NCCO)I", "cid": 38529, "name": "Compound_38529", "mw": 657.97 }, { "smiles": "CCOC(=O)C(CC=C)(CC=C)C(=O)NC(=O)NC1CCCCC1", "cid": 38530, "name": "Compound_38530", "mw": 336.43 }, { "smiles": "CN(C)C1CCC2=C(C1)C3=C(N2)C(=CC(=C3)F)F", "cid": 38531, "name": "Compound_38531", "mw": 250.29 }, { "smiles": "CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC", "cid": 38532, "name": "Compound_38532", "mw": 310.48 }, { "smiles": "CC[NH+](CCCl)CC1=CC=CC=C1Br.[Cl-]", "cid": 38533, "name": "Compound_38533", "mw": 313.07 }, { "smiles": "CC[NH+](CC1=CC=CC=C1Br)CC(C)Cl.[Cl-]", "cid": 38534, "name": "Compound_38534", "mw": 327.09 }, { "smiles": "CCN(CC1=CC=CC=C1Br)CC(C)Cl", "cid": 38535, "name": "Compound_38535", "mw": 290.63 }, { "smiles": "C1=CC=C(C(=C1)C[NH2+]CCCCl)Br.[Cl-]", "cid": 38536, "name": "Compound_38536", "mw": 299.04 }, { "smiles": "C1=CC=C(C(=C1)CNCCCCl)Br", "cid": 38537, "name": "Compound_38537", "mw": 262.58 }, { "smiles": "C[NH+](CCCCl)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", "cid": 38538, "name": "Compound_38538", "mw": 366.64 }, { "smiles": "CN(CCCCl)CC1=CC=CC=C1Br", "cid": 38539, "name": "Compound_38539", "mw": 276.61 }, { "smiles": "CC[NH+](CCCCl)CC1=CC=CC=C1Br.[Cl-]", "cid": 38540, "name": "Compound_38540", "mw": 327.09 }, { "smiles": "CCN(CCCCl)CC1=CC=CC=C1Br", "cid": 38541, "name": "Compound_38541", "mw": 290.63 }, { "smiles": "CC[NH+](CCCBr)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", "cid": 38542, "name": "Compound_38542", "mw": 425.12 }, { "smiles": "CCN(CCCBr)CC1=CC=CC=C1Br", "cid": 38543, "name": "Compound_38543", "mw": 335.08 }, { "smiles": "CC[NH+](CCCI)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", "cid": 38544, "name": "Compound_38544", "mw": 472.12 }, { "smiles": "CCN(CCCI)CC1=CC=CC=C1Br", "cid": 38545, "name": "Compound_38545", "mw": 382.08 }, { "smiles": "CCC[NH+](CCCCl)CC1=CC=CC=C1Br.[Cl-]", "cid": 38546, "name": "Compound_38546", "mw": 341.12 }, { "smiles": "CCCN(CCCCl)CC1=CC=CC=C1Br", "cid": 38547, "name": "Compound_38547", "mw": 304.66 }, { "smiles": "CC(C)[NH+](CCCCl)CC1=CC=CC=C1Br.[Cl-]", "cid": 38548, "name": "Compound_38548", "mw": 341.12 }, { "smiles": "CC(C)N(CCCCl)CC1=CC=CC=C1Br", "cid": 38549, "name": "Compound_38549", "mw": 304.66 }, { "smiles": "C=CC[NH+](CCCCl)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", "cid": 38550, "name": "Compound_38550", "mw": 392.68 }, { "smiles": "C=CCN(CCCCl)CC1=CC=CC=C1Br", "cid": 38551, "name": "Compound_38551", "mw": 302.64 }, { "smiles": "CC(C)(C)[NH+](CCCCl)CC1=CC=CC=C1Br.[Cl-]", "cid": 38552, "name": "Compound_38552", "mw": 355.15 }, { "smiles": "CC(C)(C)N(CCCCl)CC1=CC=CC=C1Br", "cid": 38553, "name": "Compound_38553", "mw": 318.69 }, { "smiles": "CC[NH+](CCCCCl)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", "cid": 38554, "name": "Compound_38554", "mw": 394.69 }, { "smiles": "CCN(CCCCCl)CC1=CC=CC=C1Br", "cid": 38555, "name": "Compound_38555", "mw": 304.66 }, { "smiles": "CC[NH+](CCCC(C)Cl)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", "cid": 38556, "name": "Compound_38556", "mw": 408.72 }, { "smiles": "CCN(CCCC(C)Cl)CC1=CC=CC=C1Br", "cid": 38557, "name": "Compound_38557", "mw": 318.69 }, { "smiles": "CC[NH+](CCCC(C)Br)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", "cid": 38558, "name": "Compound_38558", "mw": 453.17 }, { "smiles": "CCN(CCCC(C)Br)CC1=CC=CC=C1Br", "cid": 38559, "name": "Compound_38559", "mw": 363.14 }, { "smiles": "CC[NH+](CCCCCCl)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", "cid": 38560, "name": "Compound_38560", "mw": 408.72 }, { "smiles": "CCN(CCCCCCl)CC1=CC=CC=C1Br", "cid": 38561, "name": "Compound_38561", "mw": 318.69 }, { "smiles": "CC[NH+](CCCCCBr)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", "cid": 38562, "name": "Compound_38562", "mw": 453.17 }, { "smiles": "CCN(CCCCCBr)CC1=CC=CC=C1Br", "cid": 38563, "name": "Compound_38563", "mw": 363.14 }, { "smiles": "CC[NH+](CCCCCCCl)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", "cid": 38564, "name": "Compound_38564", "mw": 422.75 }, { "smiles": "CCN(CCCCCCCl)CC1=CC=CC=C1Br", "cid": 38565, "name": "Compound_38565", "mw": 332.71 }, { "smiles": "CC1=C(CCCC1)OC(C)(C)C", "cid": 38566, "name": "Compound_38566", "mw": 168.28 }, { "smiles": "C1=CC(=CC=C1C(=O)C=CC2=CC=NC=C2)N", "cid": 38567, "name": "Compound_38567", "mw": 224.26 }, { "smiles": "C1[C@@H]([C@@H](C([C@@H]1O)C=C[C@H](COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)O)O", "cid": 38570, "name": "Compound_38570", "mw": 424.92 }, { "smiles": "CC(=O)C1=CC=C(C=C1)N(CCO)CCO", "cid": 38575, "name": "Compound_38575", "mw": 223.27 }, { "smiles": "COC1=CC=C(C=C1)CCC(C2=C(C3=C(C(=C2OCCN4CCCCC4)OC)OC=C3)OC)O", "cid": 38576, "name": "Compound_38576", "mw": 469.58 }, { "smiles": "C[NH+](C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=CC=C3)O)OC)OC.C(=O)(C(=O)[O-])O", "cid": 38577, "name": "Compound_38577", "mw": 489.52 }, { "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=CC=C3)O)OC)OC", "cid": 38578, "name": "Compound_38578", "mw": 399.49 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCC[NH+]3CCCC3)C(CCC4=CC=CC=C4)O.C(=O)(C(=O)[O-])O", "cid": 38579, "name": "Compound_38579", "mw": 515.56 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCC3)C(CCC4=CC=CC=C4)O", "cid": 38580, "name": "Compound_38580", "mw": 425.53 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCC[NH+]3CCCCC3)C(CCC4=CC=CC=C4)O.C(=O)(C(=O)[O-])O", "cid": 38581, "name": "Compound_38581", "mw": 529.59 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCC3)C(CCC4=CC=CC=C4)O", "cid": 38582, "name": "Compound_38582", "mw": 439.55 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCC[NH+]3CCOCC3)C(CCC4=CC=CC=C4)O.C(=O)(C(=O)[O-])O", "cid": 38583, "name": "Compound_38583", "mw": 531.56 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCOCC3)C(CCC4=CC=CC=C4)O", "cid": 38584, "name": "Compound_38584", "mw": 441.52 }, { "smiles": "C[NH+](C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=C(C=C3)OC)O)OC)OC.C(=O)(C(=O)[O-])O", "cid": 38585, "name": "Compound_38585", "mw": 519.55 }, { "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=C(C=C3)OC)O)OC)OC", "cid": 38586, "name": "Compound_38586", "mw": 429.51 }, { "smiles": "CCN(CC)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=C(C=C3)OC)O)OC)OC", "cid": 38587, "name": "Compound_38587", "mw": 457.57 }, { "smiles": "CC(C)N(CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=C(C=C3)OC)O)OC)OC)C(C)C", "cid": 38588, "name": "Compound_38588", "mw": 485.62 }, { "smiles": "COC1=CC=C(C=C1)CCC(C2=C(C3=C(C(=C2OCCN4CCCC4)OC)OC=C3)OC)O", "cid": 38589, "name": "Compound_38589", "mw": 455.55 }, { "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=C(C=C3)Cl)O)OC)OC", "cid": 38590, "name": "Compound_38590", "mw": 433.93 }, { "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC(=C(C=C3)Cl)Cl)O)OC)OC", "cid": 38592, "name": "Compound_38592", "mw": 468.38 }, { "smiles": "C[NH+](C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=C(C=C3)F)O)OC)OC.C(=O)(C(=O)[O-])O", "cid": 38593, "name": "Compound_38593", "mw": 507.51 }, { "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=C(C=C3)F)O)OC)OC", "cid": 38594, "name": "Compound_38594", "mw": 417.48 }, { "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=C(C=C3)O)O)OC)OC", "cid": 38595, "name": "Compound_38595", "mw": 415.49 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCC3)C(CCC4=CC=C(C=C4)O)O", "cid": 38596, "name": "Compound_38596", "mw": 455.55 }, { "smiles": "CCCOC1=CC=C(C=C1)CCC(C2=C(C3=C(C(=C2OCC[NH+](C)C)OC)OC=C3)OC)O.C(=O)(C(=O)[O-])O", "cid": 38597, "name": "Compound_38597", "mw": 547.6 }, { "smiles": "CCCOC1=CC=C(C=C1)CCC(C2=C(C3=C(C(=C2OCCN(C)C)OC)OC=C3)OC)O", "cid": 38598, "name": "Compound_38598", "mw": 457.57 }, { "smiles": "CCCCOC1=CC=C(C=C1)CCC(C2=C(C3=C(C(=C2OCC[NH+](C)C)OC)OC=C3)OC)O.C(=O)(C(=O)[O-])O", "cid": 38599, "name": "Compound_38599", "mw": 561.63 }, { "smiles": "CCCCOC1=CC=C(C=C1)CCC(C2=C(C3=C(C(=C2OCCN(C)C)OC)OC=C3)OC)O", "cid": 38600, "name": "Compound_38600", "mw": 471.59 }, { "smiles": "C[NH+](C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=CC=C3OC)O)OC)OC.C(=O)(C(=O)[O-])O", "cid": 38601, "name": "Compound_38601", "mw": 519.55 }, { "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=CC=C3OC)O)OC)OC", "cid": 38602, "name": "Compound_38602", "mw": 429.51 }, { "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC(=CC=C3)OC)O)OC)OC", "cid": 38603, "name": "Compound_38603", "mw": 429.51 }, { "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=CC=C3O)O)OC)OC", "cid": 38604, "name": "Compound_38604", "mw": 415.49 }, { "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC(=CC=C3)O)O)OC)OC", "cid": 38605, "name": "Compound_38605", "mw": 415.49 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCC3)C(CCC4=CC=CC=C4O)O", "cid": 38606, "name": "Compound_38606", "mw": 441.52 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCC3)C(CCC4=CC(=CC=C4)O)O", "cid": 38607, "name": "Compound_38607", "mw": 441.52 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCC3)C(CCC4=CC=C(C=C4)O)O", "cid": 38608, "name": "Compound_38608", "mw": 441.52 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCOCC3)C(CCC4=CC=CC=C4O)O", "cid": 38609, "name": "Compound_38609", "mw": 457.52 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCOCC3)C(CCC4=CC(=CC=C4)O)O", "cid": 38610, "name": "Compound_38610", "mw": 457.52 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCOCC3)C(CCC4=CC=C(C=C4)O)O", "cid": 38611, "name": "Compound_38611", "mw": 457.52 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCC3)C(CCC4=CC=CC=C4O)O", "cid": 38612, "name": "Compound_38612", "mw": 455.55 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCC3)C(CCC4=CC(=CC=C4)O)O", "cid": 38613, "name": "Compound_38613", "mw": 455.55 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCCC3)C(CCC4=CC=CC=C4O)O", "cid": 38614, "name": "Compound_38614", "mw": 469.58 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCCC3)C(CCC4=CC(=CC=C4)O)O", "cid": 38615, "name": "Compound_38615", "mw": 469.58 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCCC3)C(CCC4=CC=C(C=C4)O)O", "cid": 38616, "name": "Compound_38616", "mw": 469.58 }, { "smiles": "CS(=O)C1=CC2=C(C=C1)OC3=C(C2=O)C=C(C=C3)C(=O)O", "cid": 38617, "name": "Compound_38617", "mw": 302.31 }, { "smiles": "C1=CC=C(C=C1)CC(C[NH3+])C2=CC=CC=C2.[Cl-]", "cid": 38618, "name": "Compound_38618", "mw": 247.77 }, { "smiles": "C1=CC=C(C=C1)CC(CN)C2=CC=CC=C2", "cid": 38619, "name": "Compound_38619", "mw": 211.31 }, { "smiles": "C=CCC1=C(C(=CC=C1)CC=C)OCC2CO2", "cid": 38620, "name": "Compound_38620", "mw": 230.31 }, { "smiles": "CC1=C(CC(CC1)(C)C=O)C", "cid": 38621, "name": "Compound_38621", "mw": 152.24 }, { "smiles": "CC(CNC(=O)C(=C)C)O", "cid": 38622, "name": "Compound_38622", "mw": 143.19 }, { "smiles": "CC[NH+](CC)CCOC1=C2C(=C(C3=C1OC=CC3=O)O)C=C(O2)C.[Cl-]", "cid": 38623, "name": "Compound_38623", "mw": 367.83 }, { "smiles": "CCN(CC)CCOC1=C2C(=C(C3=C1OC=CC3=O)O)C=C(O2)C", "cid": 38624, "name": "Compound_38624", "mw": 331.37 }, { "smiles": "C=CS(=O)CCCl", "cid": 38625, "name": "Compound_38625", "mw": 138.62 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O", "cid": 38626, "name": "Compound_38626", "mw": 999.86 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO", "cid": 38627, "name": "Compound_38627", "mw": 593.12 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OC(C)C[NH+]2CCCCC2.[Cl-]", "cid": 38628, "name": "Compound_38628", "mw": 356.89 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OC(C)CN2CCCCC2", "cid": 38629, "name": "Compound_38629", "mw": 320.43 }, { "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)OC(C)C[NH+]2CCCCC2.[Cl-]", "cid": 38630, "name": "Compound_38630", "mw": 384.95 }, { "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)OC(C)CN2CCCCC2", "cid": 38631, "name": "Compound_38631", "mw": 348.49 }, { "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)OC(C)C[NH+]2CCCCC2.[Cl-]", "cid": 38632, "name": "Compound_38632", "mw": 398.98 }, { "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)OC(C)CN2CCCCC2", "cid": 38633, "name": "Compound_38633", "mw": 362.51 }, { "smiles": "CC(C)(C)[NH2+]CCC1(C2=CC=CC=C2N(C1=O)N(C)C)C3=CC=CC=C3.[Cl-]", "cid": 38634, "name": "Compound_38634", "mw": 387.96 }, { "smiles": "CC(C)(C)NCCC1(C2=CC=CC=C2N(C1=O)N(C)C)C3=CC=CC=C3", "cid": 38635, "name": "Compound_38635", "mw": 351.49 }, { "smiles": "CN(C)CCCCCC1(C2=CC=CC=C2N(C1=O)N(C)C)C3=CC=CC=C3", "cid": 38636, "name": "Compound_38636", "mw": 365.52 }, { "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=CC=C3C(F)(F)F)C4=CC=CC=C4", "cid": 38637, "name": "Compound_38637", "mw": 495.59 }, { "smiles": "CN(CC1=CC=CC=C1)N2C3=CC=CC=C3C(C2=O)(CCCC[NH+]4CCCCC4)C5=CC=CC=C5.[Cl-]", "cid": 38638, "name": "Compound_38638", "mw": 504.12 }, { "smiles": "CN(CC1=CC=CC=C1)N2C3=CC=CC=C3C(C2=O)(CCCCN4CCCCC4)C5=CC=CC=C5", "cid": 38639, "name": "Compound_38639", "mw": 467.66 }, { "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=C(C=C(C=C3)Cl)OC)C4=CC=CC=C4", "cid": 38640, "name": "Compound_38640", "mw": 492.06 }, { "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=C(C=CC(=C3)Cl)OC)C4=CC=CC=C4", "cid": 38641, "name": "Compound_38641", "mw": 492.06 }, { "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=C(C(=CC=C3)OC)OC)C4=CC=CC=C4", "cid": 38642, "name": "Compound_38642", "mw": 487.64 }, { "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=C(C=CC(=C3)OC)OC)C4=CC=CC=C4", "cid": 38643, "name": "Compound_38643", "mw": 487.64 }, { "smiles": "CC[NH+](CC)CCC1(C2=CC=CC=C2N(C1=O)N3CCCCC3)C4=CC=CC=C4.[Cl-]", "cid": 38644, "name": "Compound_38644", "mw": 428.02 }, { "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N3CCCCC3)C4=CC=CC=C4", "cid": 38645, "name": "Compound_38645", "mw": 391.56 }, { "smiles": "CCC(COS(=O)(=O)C)NP1(=O)N(CCCO1)CCCl", "cid": 38647, "name": "Compound_38647", "mw": 348.79 }, { "smiles": "CC1=CC=CC=C1NC(=O)CC2=CC=CC=C2", "cid": 38661, "name": "Compound_38661", "mw": 225.29 }, { "smiles": "C1CC2=CC=CC=C2[N+](=NC3=CC=CC=C31)[O-]", "cid": 38662, "name": "Compound_38662", "mw": 224.26 }, { "smiles": "CCCC(CCC)NC(=O)CCC", "cid": 38663, "name": "Compound_38663", "mw": 185.31 }, { "smiles": "CCCC(CCC)[NH3+].[Cl-]", "cid": 38664, "name": "Compound_38664", "mw": 151.68 }, { "smiles": "CCCC(CCC)N", "cid": 38665, "name": "Compound_38665", "mw": 115.22 }, { "smiles": "C1=CC=[N+]2C=CC(=CC2=C1)NC3=CC(=C(C=C3)Cl)Cl.[Br-]", "cid": 38666, "name": "Compound_38666", "mw": 370.08 }, { "smiles": "C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCO)O)F", "cid": 38668, "name": "Compound_38668", "mw": 348.76 }, { "smiles": "COC1=CC(=C(C(=C1)OC)C2SCCS2)OC", "cid": 38669, "name": "Compound_38669", "mw": 272.39 }, { "smiles": "C(CN=C(N)N)CS", "cid": 38671, "name": "Compound_38671", "mw": 133.22 }, { "smiles": "C(CSSCC[NH+]=C([NH3+])N)N.[I-].[I-]", "cid": 38672, "name": "Compound_38672", "mw": 450.15 }, { "smiles": "C(CSSCCN=C(N)N)N", "cid": 38673, "name": "Compound_38673", "mw": 194.33 }, { "smiles": "CN1C(=O)CCO1", "cid": 38674, "name": "Compound_38674", "mw": 101.11 }, { "smiles": "CCN1C(=O)CCO1", "cid": 38675, "name": "Compound_38675", "mw": 115.13 }, { "smiles": "CCCN1C(=O)CCO1", "cid": 38676, "name": "Compound_38676", "mw": 129.16 }, { "smiles": "CC(C)N1C(=O)CCO1", "cid": 38677, "name": "Compound_38677", "mw": 129.16 }, { "smiles": "C1CON(C1=O)CC2CO2", "cid": 38678, "name": "Compound_38678", "mw": 143.14 }, { "smiles": "CC(C(=O)C)S", "cid": 38679, "name": "Compound_38679", "mw": 104.17 }, { "smiles": "CC1=CC=C(C=C1)C(=CC=O)Cl", "cid": 38680, "name": "Compound_38680", "mw": 180.63 }, { "smiles": "CC[C@@H]1[C@H](N2[C@H]3CC1C4[C@@H]2C[C@@]5([C@H]3N(C6=CC=CC=C65)C)C4C(=O)OCCl)O.Cl", "cid": 38681, "name": "Compound_38681", "mw": 439.38 }, { "smiles": "CN1C(=O)CN(C1=N)C2=CC=C(C=C2)Cl", "cid": 38683, "name": "Compound_38683", "mw": 223.66 }, { "smiles": "CN1C(=O)CN(C1=N)C2=CC=CC=C2", "cid": 38684, "name": "Compound_38684", "mw": 189.22 }, { "smiles": "C[C@H]1C(C2=CC=CC(=C2CN1C)C)C3=CC=CC=C3", "cid": 38685, "name": "Compound_38685", "mw": 251.37 }, { "smiles": "CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl", "cid": 38687, "name": "Compound_38687", "mw": 327.16 }, { "smiles": "CC(C)CC=C(CO)C(C)C", "cid": 38688, "name": "Compound_38688", "mw": 156.27 }, { "smiles": "CC(C)CC=C(COC(=O)C)C(C)C", "cid": 38689, "name": "Compound_38689", "mw": 198.31 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=NCCO", "cid": 38690, "name": "Compound_38690", "mw": 184.15 }, { "smiles": "CC1=C(C(=O)C(=C(C1=O)COC(=O)OC2=CC=CC=C2)COC(=O)OC3=CC=CC=C3)C", "cid": 38691, "name": "Compound_38691", "mw": 436.42 }, { "smiles": "CC(C)OC(=O)NNC1=CC=CC=C1", "cid": 38692, "name": "Compound_38692", "mw": 194.23 }, { "smiles": "C1COCCN1CN(C(=O)C2=CC=CC=C2)O", "cid": 38693, "name": "Compound_38693", "mw": 236.27 }, { "smiles": "C1CC[NH+](CC1)CN(C(=O)C2=CC=CC=C2)O.[Cl-]", "cid": 38694, "name": "Compound_38694", "mw": 270.76 }, { "smiles": "C1CCN(CC1)CN(C(=O)C2=CC=CC=C2)O", "cid": 38695, "name": "Compound_38695", "mw": 234.3 }, { "smiles": "CC1CCN(CC1)CN(C(=O)C2=CC=CC=C2)O", "cid": 38696, "name": "Compound_38696", "mw": 248.33 }, { "smiles": "CN1CCN(CC1)CN(C(=O)C2=CC=CC=C2)O", "cid": 38697, "name": "Compound_38697", "mw": 249.31 }, { "smiles": "COC1=CC=C(C=C1)C(=O)N(CN2CCOCC2)O", "cid": 38698, "name": "Compound_38698", "mw": 266.3 }, { "smiles": "COC1=CC=C(C=C1)C(=O)N(CN2CCCCC2)O", "cid": 38699, "name": "Compound_38699", "mw": 264.32 }, { "smiles": "CC1CCN(CC1)CN(C(=O)C2=CC=C(C=C2)OC)O", "cid": 38700, "name": "Compound_38700", "mw": 278.35 }, { "smiles": "CN1CCN(CC1)CN(C(=O)C2=CC=C(C=C2)OC)O", "cid": 38701, "name": "Compound_38701", "mw": 279.34 }, { "smiles": "C1CCN(CC1)CN(C(=O)C2=CC=C(C=C2)F)O", "cid": 38702, "name": "Compound_38702", "mw": 252.29 }, { "smiles": "CN1CCN(CC1)CN(C(=O)C2=CC=C(C=C2)F)O", "cid": 38703, "name": "Compound_38703", "mw": 267.3 }, { "smiles": "CCCCN(CCC(C)O)N=O", "cid": 38704, "name": "Compound_38704", "mw": 174.24 }, { "smiles": "C1=CC=C(C=C1)OP(=O)(C(Cl)Cl)OC2=CC=CC=C2", "cid": 38705, "name": "Compound_38705", "mw": 317.11 }, { "smiles": "CC1=CC(=CC(=C1O)C(=O)N)Br", "cid": 38706, "name": "Compound_38706", "mw": 230.06 }, { "smiles": "CC1=CC(=CC(=C1O)C(=O)N)Cl", "cid": 38707, "name": "Compound_38707", "mw": 185.61 }, { "smiles": "CC1=CC(=CC(=C1O)C(=O)NC)Br", "cid": 38708, "name": "Compound_38708", "mw": 244.09 }, { "smiles": "CCNC(=O)C1=C(C(=CC(=C1)Br)C)O", "cid": 38709, "name": "Compound_38709", "mw": 258.11 }, { "smiles": "CCCCNC(=O)C1=C(C(=CC(=C1)Br)C)O", "cid": 38710, "name": "Compound_38710", "mw": 286.17 }, { "smiles": "CC1=CC(=CC(=C1O)C(=O)NCC(C)C)Br", "cid": 38711, "name": "Compound_38711", "mw": 286.17 }, { "smiles": "CC1=CC(=CC(=C1OCC=C)C(=O)N)Br", "cid": 38712, "name": "Compound_38712", "mw": 270.13 }, { "smiles": "C1=CC=C(C(=C1)CC(C#N)C#N)Cl", "cid": 38713, "name": "Compound_38713", "mw": 190.63 }, { "smiles": "COC1=CC2=C(C=C1)OC(=O)N2", "cid": 38715, "name": "Compound_38715", "mw": 165.15 }, { "smiles": "C1=CC(=CC=C1OP(=O)(OC2=CC=C(C=C2)Br)OC3=CC=C(C=C3)Br)Br", "cid": 38716, "name": "Compound_38716", "mw": 562.98 }, { "smiles": "C1=CC(=C[N+](=C1)[O-])C(=O)[O-].[Na+]", "cid": 38717, "name": "Compound_38717", "mw": 161.09 }, { "smiles": "C1=CC=C(C=C1)C(CC(=O)O)CO", "cid": 38719, "name": "Compound_38719", "mw": 180.2 }, { "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OC(C)C[NH+](CC)CC.[Cl-]", "cid": 38720, "name": "Compound_38720", "mw": 372.94 }, { "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OC(C)CN(CC)CC", "cid": 38721, "name": "Compound_38721", "mw": 336.48 }, { "smiles": "C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C#N", "cid": 38722, "name": "Compound_38722", "mw": 230.18 }, { "smiles": "C([N+](=O)[O-])([N+](=O)[O-])(Cl)I", "cid": 38723, "name": "Compound_38723", "mw": 266.38 }, { "smiles": "CCN(CC)CC=CC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC", "cid": 38725, "name": "Compound_38725", "mw": 397.95 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC)C[NH+]3CCCCC3.[Cl-]", "cid": 38726, "name": "Compound_38726", "mw": 353.85 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC)CN3CCCCC3", "cid": 38727, "name": "Compound_38727", "mw": 317.39 }, { "smiles": "CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OCCO)C3=CC=CC=C3", "cid": 38728, "name": "Compound_38728", "mw": 344.8 }, { "smiles": "C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OCCO", "cid": 38729, "name": "Compound_38729", "mw": 330.77 }, { "smiles": "C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OCCO)Cl", "cid": 38730, "name": "Compound_38730", "mw": 365.22 }, { "smiles": "CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OCC(CO)O)C3=CC=CC=C3", "cid": 38731, "name": "Compound_38731", "mw": 374.82 }, { "smiles": "C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OCC(CO)O", "cid": 38732, "name": "Compound_38732", "mw": 360.8 }, { "smiles": "CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC(=O)C(Cl)(Cl)Cl)C3=CC=CC=C3", "cid": 38733, "name": "Compound_38733", "mw": 446.12 }, { "smiles": "C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OC(=O)C(Cl)(Cl)Cl", "cid": 38734, "name": "Compound_38734", "mw": 432.09 }, { "smiles": "CC(C1C(O1)CC2(COC(C(C2O)O)CC(=CC(=O)OCCCCCCCCC(=O)O)C)O)C(C)O", "cid": 38735, "name": "Compound_38735", "mw": 516.63 }, { "smiles": "COC1=NSC2=CC=CC=C21", "cid": 38736, "name": "Compound_38736", "mw": 165.22 }, { "smiles": "C[C@@H]1CCC[C@@H]1OC(=O)C", "cid": 38737, "name": "Compound_38737", "mw": 142.2 }, { "smiles": "C1=CC(=CC(=C1)Cl)C(=O)CBr", "cid": 38738, "name": "Compound_38738", "mw": 233.49 }, { "smiles": "CCOC(=O)C=C(C)NC1=CC=C(C=C1)Cl", "cid": 38739, "name": "Compound_38739", "mw": 239.7 }, { "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)OC(C)C[NH+]2CCCC2.[Cl-]", "cid": 38740, "name": "Compound_38740", "mw": 384.95 }, { "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)OC(C)CN2CCCC2", "cid": 38741, "name": "Compound_38741", "mw": 348.49 }, { "smiles": "CC1=C(NC2=C1C=CC=C2[N+](=O)[O-])C", "cid": 38742, "name": "Compound_38742", "mw": 190.2 }, { "smiles": "C12=C(C(=C(C(=C1Br)Cl)Cl)Br)N=C(N2)C(F)(F)F", "cid": 38744, "name": "Compound_38744", "mw": 412.82 }, { "smiles": "CC1(OCC(O1)C[N+](C)(C)C)CCC2OCC(O2)C[N+](C)(C)C.[I-].[I-]", "cid": 38746, "name": "Compound_38746", "mw": 586.29 }, { "smiles": "CC1(OCC(O1)C[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C.[I-].[I-]", "cid": 38748, "name": "Compound_38748", "mw": 572.27 }, { "smiles": "CCOC(=O)CN1C2=CC=CC=C2C(=O)C1=O", "cid": 38750, "name": "Compound_38750", "mw": 233.22 }, { "smiles": "CC1=C(NC2=C1C=C(C=C2)OC)CCN(C)C", "cid": 38752, "name": "Compound_38752", "mw": 232.33 }, { "smiles": "CN(C)C(=O)C1=C(C2=CC=CC=C2C(=O)O1)C3=CC=CC=C3", "cid": 38753, "name": "Compound_38753", "mw": 293.32 }, { "smiles": "C=CCC1(C2=CC=CC=C2C(=O)NC1=O)CC=C", "cid": 38754, "name": "Compound_38754", "mw": 241.29 }, { "smiles": "CCCC(CC)CC(=O)O", "cid": 38755, "name": "Compound_38755", "mw": 144.21 }, { "smiles": "CCC(C)CCC=O", "cid": 38756, "name": "Compound_38756", "mw": 114.19 }, { "smiles": "C[SnH](C)Cl", "cid": 38757, "name": "Compound_38757", "mw": 185.24 }, { "smiles": "CCCSP(=O)(OCC)OC1=CC=C(C=C1)C(=O)OC", "cid": 38758, "name": "Compound_38758", "mw": 318.33 }, { "smiles": "CCOC(=O)C=C(C)C=CCC(C)CCCC(C)C", "cid": 38759, "name": "Compound_38759", "mw": 266.42 }, { "smiles": "C[N+](C)(C)CCCCCCCCCCC[N+](C)(C)C.[I-].[I-]", "cid": 38760, "name": "Compound_38760", "mw": 526.33 }, { "smiles": "CCCCCCCCCCCCCCC(=O)OCC", "cid": 38762, "name": "Compound_38762", "mw": 270.46 }, { "smiles": "C1=CC=C(C(=C1)C=CC=C(C#N)C#N)[N+](=O)[O-]", "cid": 38763, "name": "Compound_38763", "mw": 225.21 }, { "smiles": "CCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N", "cid": 38764, "name": "Compound_38764", "mw": 263.38 }, { "smiles": "CC1=CC=CC=C1NC(=[NH+]C2=CC=CC=C2C)N.[Cl-]", "cid": 38765, "name": "Compound_38765", "mw": 275.78 }, { "smiles": "CC(C)OC1=CC2=C(C=C1)OC3=C(C2=O)C=C(C=C3)C(=O)O", "cid": 38767, "name": "Compound_38767", "mw": 298.29 }, { "smiles": "CCCCN1CCC[C@@H](C1)OC(=O)NC2=C(C=CC=C2C)C", "cid": 38768, "name": "Compound_38768", "mw": 304.43 }, { "smiles": "CC1CCC2(CC1)SCCS2", "cid": 38769, "name": "Compound_38769", "mw": 188.36 }, { "smiles": "C1CSC(S1)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 38770, "name": "Compound_38770", "mw": 227.31 }, { "smiles": "CC1=CC(=C(C(=C1)C)C2SCCS2)C", "cid": 38771, "name": "Compound_38771", "mw": 224.39 }, { "smiles": "CC1(SCCS1)C2=CC=C(C=C2)OC", "cid": 38772, "name": "Compound_38772", "mw": 226.37 }, { "smiles": "CC1=CC=C(C=C1)C2(SCCS2)C", "cid": 38773, "name": "Compound_38773", "mw": 210.37 }, { "smiles": "CC1(SCCS1)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 38774, "name": "Compound_38774", "mw": 241.34 }, { "smiles": "CCC1(SCCS1)C2=CC=C(C=C2)F", "cid": 38775, "name": "Compound_38775", "mw": 228.36 }, { "smiles": "C1C(SC(S1)C2=CC=CC=C2)CCl", "cid": 38776, "name": "Compound_38776", "mw": 230.78 }, { "smiles": "CCS(=O)(=O)O.CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCC3=CC(=CC=C3)C(=O)N(C)C)Cl)N)N)C", "cid": 38777, "name": "Compound_38777", "mw": 539.06 }, { "smiles": "CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCC3=CC(=CC=C3)C(=O)N(C)C)Cl)N)N)C", "cid": 38778, "name": "Compound_38778", "mw": 428.92 }, { "smiles": "CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl", "cid": 38779, "name": "Compound_38779", "mw": 373.64 }, { "smiles": "CC1CC(C(=O)O1)(CC=C)C2=CC=CC=C2C(=O)OC", "cid": 38780, "name": "Compound_38780", "mw": 274.32 }, { "smiles": "CC1CC(C(=O)O1)(CC=C)C(=O)NC(=O)NC2=CC=C(C=C2)C(=O)O", "cid": 38781, "name": "Compound_38781", "mw": 346.34 }, { "smiles": "COC(=O)NC1=NC=C(N1)C2=CC=C(C=C2)Br", "cid": 38782, "name": "Compound_38782", "mw": 296.12 }, { "smiles": "CCOC(=O)NC1=NC=C(N1)C2=CC=C(C=C2)Cl", "cid": 38783, "name": "Compound_38783", "mw": 265.7 }, { "smiles": "CC(C)N(CCOC1=C(C2=C(C=CO2)C(=C1C(=O)C=CC3=CC=C(C=C3)OC)OC)OC)C(C)C", "cid": 38805, "name": "Compound_38805", "mw": 481.59 }, { "smiles": "CCCOC1=CC=CC=C1NC(=O)C[NH+](CC)CC.[Cl-]", "cid": 38822, "name": "Compound_38822", "mw": 300.83 }, { "smiles": "CCCOC1=CC=CC=C1NC(=O)CN(CC)CC", "cid": 38823, "name": "Compound_38823", "mw": 264.37 }, { "smiles": "C[As](=[Se])(C)C", "cid": 38825, "name": "Compound_38825", "mw": 198.99 }, { "smiles": "CCOP(=O)(C)SCC[N+](C)(C)C1=CC=CC=C1.COS(=O)(=O)[O-]", "cid": 38826, "name": "Compound_38826", "mw": 399.47 }, { "smiles": "CCOP(=O)(C)SCC[N+](C)(C)C1=CC=CC(=C1)C.COS(=O)(=O)[O-]", "cid": 38828, "name": "Compound_38828", "mw": 413.5 }, { "smiles": "CCOP(=O)(C)SCC[N+](C)(C)C1=CC(=CC=C1)OC.COS(=O)(=O)[O-]", "cid": 38830, "name": "Compound_38830", "mw": 429.5 }, { "smiles": "CCOP(=O)(C)SCC[N+](C)(C)C1=CC=C(C=C1)C.COS(=O)(=O)[O-]", "cid": 38832, "name": "Compound_38832", "mw": 413.5 }, { "smiles": "CCOP(=O)(C)SCC[N+](C)(C)C1=CC=C(C=C1)OC.COS(=O)(=O)[O-]", "cid": 38834, "name": "Compound_38834", "mw": 429.5 }, { "smiles": "CCOP(=O)(C)SCC[N+](C)(C)C1=CC=C(C=C1)Cl.COS(=O)(=O)[O-]", "cid": 38836, "name": "Compound_38836", "mw": 433.92 }, { "smiles": "C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCCC2=CC=C3C[C@@H](C[C@H](C3=C)O)O)C", "cid": 38838, "name": "Compound_38838", "mw": 400.65 }, { "smiles": "CC1=CC(=CC=C1)C(=O)C2=CC(=C(C=C2)OC)C", "cid": 38839, "name": "Compound_38839", "mw": 240.3 }, { "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)C[NH+](CC)CC.[Cl-]", "cid": 38840, "name": "Compound_38840", "mw": 314.86 }, { "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)CN(CC)CC", "cid": 38841, "name": "Compound_38841", "mw": 278.4 }, { "smiles": "COC1=C(C=C2C3C4=CC=CC=C4NC(=O)CN3CCC2=C1)OC", "cid": 38842, "name": "Compound_38842", "mw": 324.38 }, { "smiles": "CC1C(=O)NC2=CC=CC=C2C3N1CCC4=CC(=C(C=C34)OC)OC", "cid": 38843, "name": "Compound_38843", "mw": 338.41 }, { "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CCC(=O)OCC)(C)O)C)C)O)(C)O", "cid": 38844, "name": "Compound_38844", "mw": 862.06 }, { "smiles": "CN1C(C2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC)OC", "cid": 38845, "name": "Compound_38845", "mw": 379.41 }, { "smiles": "C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.COS(=O)(=O)[O-]", "cid": 38846, "name": "Compound_38846", "mw": 459.48 }, { "smiles": "COC(=O)C1=CC=C(C=C1)OC(=O)NC2=CC=C(C=C2)OP(=O)(N3CC3)N4CC4", "cid": 38849, "name": "Compound_38849", "mw": 417.36 }, { "smiles": "CC(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)OCCCS(=O)(=O)O", "cid": 38851, "name": "Compound_38851", "mw": 348.42 }, { "smiles": "C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N.C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N.O.O.O", "cid": 38852, "name": "Compound_38852", "mw": 476.48 }, { "smiles": "C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N", "cid": 38853, "name": "Compound_38853", "mw": 211.22 }, { "smiles": "CC1=NN=C(C(=O)N1N)C2=CC=CC=C2", "cid": 38854, "name": "Compound_38854", "mw": 202.22 }, { "smiles": "CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC", "cid": 38855, "name": "Compound_38855", "mw": 356.55 }, { "smiles": "C1=CC(=C(C=C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 38857, "name": "Compound_38857", "mw": 395.33 }, { "smiles": "CCC[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)O)OC)OC)OC.[Cl-]", "cid": 38858, "name": "Compound_38858", "mw": 405.92 }, { "smiles": "CCCN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)O)OC)OC)OC", "cid": 38859, "name": "Compound_38859", "mw": 369.46 }, { "smiles": "CCCC[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)O)OC)OC)OC.[Cl-]", "cid": 38860, "name": "Compound_38860", "mw": 419.95 }, { "smiles": "CCCCN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)O)OC)OC)OC", "cid": 38861, "name": "Compound_38861", "mw": 383.49 }, { "smiles": "CC(C)C[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)O)OC)OC)OC.[Cl-]", "cid": 38862, "name": "Compound_38862", "mw": 419.95 }, { "smiles": "CC(C)CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)O)OC)OC)OC", "cid": 38863, "name": "Compound_38863", "mw": 383.49 }, { "smiles": "CCCCCC[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)O)OC)OC)OC.[Cl-]", "cid": 38864, "name": "Compound_38864", "mw": 448.0 }, { "smiles": "CCCCCCN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)O)OC)OC)OC", "cid": 38865, "name": "Compound_38865", "mw": 411.54 }, { "smiles": "CCC(=CCCC(=CC=O)C)C", "cid": 38866, "name": "Compound_38866", "mw": 166.26 }, { "smiles": "CC=CC=CC=CC1=C(C=C(C(=C1C=O)O)CC=C(C)C)O", "cid": 38868, "name": "Compound_38868", "mw": 298.38 }, { "smiles": "CC1(CC([NH+]1CC(COC2=CC=CC=C2)O)(C)C)C.[Cl-]", "cid": 38869, "name": "Compound_38869", "mw": 299.84 }, { "smiles": "CC1(CC(N1CC(COC2=CC=CC=C2)O)(C)C)C", "cid": 38870, "name": "Compound_38870", "mw": 263.38 }, { "smiles": "CC1=CC=CC=C1OCC(C[NH+]2C(CC2(C)C)(C)C)O.[Cl-]", "cid": 38871, "name": "Compound_38871", "mw": 313.87 }, { "smiles": "CC1=CC=CC=C1OCC(CN2C(CC2(C)C)(C)C)O", "cid": 38872, "name": "Compound_38872", "mw": 277.41 }, { "smiles": "CC1=C(C(=CC=C1)C)OCC(C[NH+]2C(CC2(C)C)(C)C)O.[Cl-]", "cid": 38873, "name": "Compound_38873", "mw": 327.9 }, { "smiles": "CC1=C(C(=CC=C1)C)OCC(CN2C(CC2(C)C)(C)C)O", "cid": 38874, "name": "Compound_38874", "mw": 291.43 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=CC(=C2)Cl)Cl", "cid": 38875, "name": "Compound_38875", "mw": 291.99 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=C(C=CC(=C2)Cl)Cl", "cid": 38876, "name": "Compound_38876", "mw": 291.99 }, { "smiles": "C1=CC(=C(C(=C1)Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "cid": 38877, "name": "Compound_38877", "mw": 291.99 }, { "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "cid": 38878, "name": "Compound_38878", "mw": 291.99 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2)Cl)Cl", "cid": 38879, "name": "Compound_38879", "mw": 291.99 }, { "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=C(C=C2)Cl)Cl)Cl", "cid": 38880, "name": "Compound_38880", "mw": 291.99 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "cid": 38881, "name": "Compound_38881", "mw": 326.44 }, { "smiles": "CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O.O", "cid": 38882, "name": "Compound_38882", "mw": 265.16 }, { "smiles": "CCCCC(C=O)O", "cid": 38883, "name": "Compound_38883", "mw": 116.16 }, { "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", "cid": 38884, "name": "Compound_38884", "mw": 316.43 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C2=CC=C(O2)C=NN3CC(=O)NC3=O", "cid": 38887, "name": "Compound_38887", "mw": 326.31 }, { "smiles": "CC1=C(C=CC(=C1)N(CCO)CCO)N=NC2=C(C=C(C=C2)[N+](=O)[O-])OC", "cid": 38891, "name": "Compound_38891", "mw": 374.4 }, { "smiles": "CC1=C(C=CC(=C1)N(CCO)CCO)N=NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 38892, "name": "Compound_38892", "mw": 389.37 }, { "smiles": "COC1=C(C=CC(=C1)[N+](=O)[O-])N=NC2=CC=C(C=C2)N(CCO)CCO", "cid": 38893, "name": "Compound_38893", "mw": 360.37 }, { "smiles": "CCCC[N+](C)(CCCC)CCCOC(=O)C1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)C(=O)OCCC[N+](C)(CCCC)CCCC.[I-].[I-]", "cid": 38894, "name": "Compound_38894", "mw": 890.73 }, { "smiles": "C1C[C@H]([C@@H]1C[NH3+])S.[Cl-]", "cid": 38896, "name": "Compound_38896", "mw": 153.68 }, { "smiles": "COC1=CC=CC2=C1CCCC2[NH3+].[Cl-]", "cid": 38898, "name": "Compound_38898", "mw": 213.71 }, { "smiles": "COC1=CC=CC2=C1CCCC2N", "cid": 38899, "name": "Compound_38899", "mw": 177.25 }, { "smiles": "CC(C)[NH2+]C1CCCC2=C1C=CC=C2OC.[Cl-]", "cid": 38900, "name": "Compound_38900", "mw": 255.79 }, { "smiles": "CC(C)NC1CCCC2=C1C=CC=C2OC", "cid": 38901, "name": "Compound_38901", "mw": 219.33 }, { "smiles": "CC[NH+](CC)CCN1C2=CC(=C(C=C2N=C3C1=NC(=O)NC3=O)Cl)Cl.[Cl-]", "cid": 38902, "name": "Compound_38902", "mw": 418.71 }, { "smiles": "CCN(CC)CCN1C2=CC(=C(C=C2N=C3C1=NC(=O)NC3=O)Cl)Cl", "cid": 38903, "name": "Compound_38903", "mw": 382.25 }, { "smiles": "C1CC(C1)(C(=O)O)C(=O)O.N.N.[Pt]", "cid": 38904, "name": "Compound_38904", "mw": 373.27 }, { "smiles": "C1=CC2C(C=C1)C3=CC=CC4=C3C2=CC=C4", "cid": 38907, "name": "Compound_38907", "mw": 204.27 }, { "smiles": "C1CC2=C(C=C1)C3=C(C=C2)C4=CC=CC=C4C=C3", "cid": 38908, "name": "Compound_38908", "mw": 230.31 }, { "smiles": "CCCCC[C@@H](C=C[C@@H]1[C@H]([C@H](CC1=O)O)CC=CCCCC(=O)O)O", "cid": 38909, "name": "Compound_38909", "mw": 352.47 }, { "smiles": "C(C=CC(Cl)Cl)Cl", "cid": 38910, "name": "Compound_38910", "mw": 159.44 }, { "smiles": "CC1=CC(=O)N(C(=C1)C2CCCCC2)O.C(CO)N", "cid": 38911, "name": "Compound_38911", "mw": 268.36 }, { "smiles": "CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=C(C=C5)[N+](=O)[O-]", "cid": 38912, "name": "Compound_38912", "mw": 419.48 }, { "smiles": "C1=CC=C(C=C1)C(=NNC2=CC=C(C=C2)Br)Cl", "cid": 38913, "name": "Compound_38913", "mw": 309.59 }, { "smiles": "C=CCNC(=O)OC1(C(=O)C2=CC=CC=C2C1=O)SC3=CC=CC=C3", "cid": 38914, "name": "Compound_38914", "mw": 353.4 }, { "smiles": "C1CCC2=C(CC1)C=C(C=C2)CC[NH3+].[Cl-]", "cid": 38915, "name": "Compound_38915", "mw": 225.76 }, { "smiles": "C1CCC2=C(CC1)C=C(C=C2)CCN", "cid": 38916, "name": "Compound_38916", "mw": 189.3 }, { "smiles": "CC(CC1=CC2=C(CCCCC2)C=C1)[NH3+].[Cl-]", "cid": 38917, "name": "Compound_38917", "mw": 239.79 }, { "smiles": "CC(CC1=CC2=C(CCCCC2)C=C1)N", "cid": 38918, "name": "Compound_38918", "mw": 203.33 }, { "smiles": "CC(CC1=CC2=C(CCCCC2)C=C1)[NH2+]C.[Cl-]", "cid": 38919, "name": "Compound_38919", "mw": 253.82 }, { "smiles": "CC(CC1=CC2=C(CCCCC2)C=C1)NC", "cid": 38920, "name": "Compound_38920", "mw": 217.36 }, { "smiles": "CC(C)(CC1=CC2=C(CCCCC2)C=C1)[NH3+].[Cl-]", "cid": 38921, "name": "Compound_38921", "mw": 253.82 }, { "smiles": "CC(C)(CC1=CC2=C(CCCCC2)C=C1)N", "cid": 38922, "name": "Compound_38922", "mw": 217.36 }, { "smiles": "CC(C)(CC1=CC2=C(CCCCC2)C=C1)[NH2+]C.[Cl-]", "cid": 38923, "name": "Compound_38923", "mw": 267.84 }, { "smiles": "CC(C)(CC1=CC2=C(CCCCC2)C=C1)NC", "cid": 38924, "name": "Compound_38924", "mw": 231.38 }, { "smiles": "CC(C)(CC1=CC2=C(CCCCC2)C=C1)[NH+](C)C.[Cl-]", "cid": 38925, "name": "Compound_38925", "mw": 281.87 }, { "smiles": "CC(C)(CC1=CC2=C(CCCCC2)C=C1)N(C)C", "cid": 38926, "name": "Compound_38926", "mw": 245.41 }, { "smiles": "CC1=CC2=C(C=C1)C(=CC3=C2C=CC4=CC=CC=C43)C", "cid": 38927, "name": "Compound_38927", "mw": 256.35 }, { "smiles": "CC=C(C)CC(=O)O", "cid": 38933, "name": "Compound_38933", "mw": 114.14 }, { "smiles": "CC(C)C(=O)CCC(=O)O", "cid": 38934, "name": "Compound_38934", "mw": 144.17 }, { "smiles": "CC1=C(C(=O)CC(C1=O)(C)C)OC", "cid": 38935, "name": "Compound_38935", "mw": 182.22 }, { "smiles": "CNCCC=C1C2CC3CC(C2)CC1C3.Cl", "cid": 38936, "name": "Compound_38936", "mw": 241.81 }, { "smiles": "CNCCC=C1C2CC3CC(C2)CC1C3", "cid": 38937, "name": "Compound_38937", "mw": 205.34 }, { "smiles": "CN(C)CCC=C1C2CC3CC(C2)CC1C3.Cl", "cid": 38938, "name": "Compound_38938", "mw": 255.83 }, { "smiles": "CN(C)CCC=C1C2CC3CC(C2)CC1C3", "cid": 38939, "name": "Compound_38939", "mw": 219.37 }, { "smiles": "CN(C)CCCC1C2CC3CC(C2)CC1C3.Cl", "cid": 38940, "name": "Compound_38940", "mw": 257.85 }, { "smiles": "CN(C)CCCC1C2CC3CC(C2)CC1C3", "cid": 38941, "name": "Compound_38941", "mw": 221.39 }, { "smiles": "C1=C(SC(=N1)N)Cl", "cid": 38942, "name": "Compound_38942", "mw": 134.59 }, { "smiles": "C1C[C@H]([C@H]1C[NH3+])S.[Cl-]", "cid": 38943, "name": "Compound_38943", "mw": 153.68 }, { "smiles": "CC1=CC2=C3C4=C(C=CC=C4C5=CC=CC6=C5C3=C1C=C6)C=C2", "cid": 38944, "name": "Compound_38944", "mw": 290.36 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C(C)N", "cid": 38945, "name": "Compound_38945", "mw": 192.26 }, { "smiles": "CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O", "cid": 38946, "name": "Compound_38946", "mw": 315.37 }, { "smiles": "CC(=O)NC1=CN=C(N=C1)C2=NC=C(N2C)[N+](=O)[O-]", "cid": 38947, "name": "Compound_38947", "mw": 262.23 }, { "smiles": "CN1CCC2=C(C1CCC3=CC=CC=C3)CCCC2", "cid": 38948, "name": "Compound_38948", "mw": 255.4 }, { "smiles": "C1=CC=C2C(=C1)C=C(O2)C(=O)Cl", "cid": 38949, "name": "Compound_38949", "mw": 180.59 }, { "smiles": "C1=CC=C2C(=C1)C=C(O2)C#N", "cid": 38950, "name": "Compound_38950", "mw": 143.14 }, { "smiles": "C=CCOC1=C(C=C(C=C1Cl)C(=O)O)Cl", "cid": 38951, "name": "Compound_38951", "mw": 247.08 }, { "smiles": "C=CCOC1=C(C=C(C=C1Cl)C(=O)N)Cl", "cid": 38952, "name": "Compound_38952", "mw": 246.09 }, { "smiles": "C[NH+](C)CCN1C2=C(CCCC2)C3=C1C=CC(=C3)F.C(=O)(C(=O)[O-])O", "cid": 38953, "name": "Compound_38953", "mw": 350.39 }, { "smiles": "CN(C)CCN1C2=C(CCCC2)C3=C1C=CC(=C3)F", "cid": 38954, "name": "Compound_38954", "mw": 260.36 }, { "smiles": "CC[NH+](CC)CCN1C2=C(CCCC2)C3=C1C=CC(=C3)F.C(=O)(C(=O)[O-])O", "cid": 38955, "name": "Compound_38955", "mw": 378.44 }, { "smiles": "CCN(CC)CCN1C2=C(CCCC2)C3=C1C=CC(=C3)F", "cid": 38956, "name": "Compound_38956", "mw": 288.41 }, { "smiles": "C1CCC2=C(C1)C3=C(N2CC[NH+]4CCCC4)C=CC(=C3)F.C(=O)(C(=O)[O-])O", "cid": 38957, "name": "Compound_38957", "mw": 376.43 }, { "smiles": "C1CCC2=C(C1)C3=C(N2CCN4CCCC4)C=CC(=C3)F", "cid": 38958, "name": "Compound_38958", "mw": 286.39 }, { "smiles": "C[NH+](C)CCCN1C2=C(CCCC2)C3=C1C=CC(=C3)F.C(=O)(C(=O)[O-])O", "cid": 38959, "name": "Compound_38959", "mw": 364.42 }, { "smiles": "CN(C)CCCN1C2=C(CCCC2)C3=C1C=CC(=C3)F", "cid": 38960, "name": "Compound_38960", "mw": 274.38 }, { "smiles": "CC[NH+](CC)CCN1C2=C(CCCC2)C3=C1C=CC(=C3)Cl.C(=O)(C(=O)[O-])O", "cid": 38961, "name": "Compound_38961", "mw": 394.9 }, { "smiles": "CCN(CC)CCN1C2=C(CCCC2)C3=C1C=CC(=C3)Cl", "cid": 38962, "name": "Compound_38962", "mw": 304.87 }, { "smiles": "C1CCC2=C(C1)C3=C(N2CC[NH+]4CCCC4)C=CC(=C3)Cl.C(=O)(C(=O)[O-])O", "cid": 38963, "name": "Compound_38963", "mw": 392.88 }, { "smiles": "C1CCC2=C(C1)C3=C(N2CCN4CCCC4)C=CC(=C3)Cl", "cid": 38964, "name": "Compound_38964", "mw": 302.85 }, { "smiles": "C[NH+](C)CCCN1C2=C(CCCC2)C3=C1C=CC(=C3)Cl.C(=O)(C(=O)[O-])O", "cid": 38965, "name": "Compound_38965", "mw": 380.87 }, { "smiles": "CN(C)CCCN1C2=C(CCCC2)C3=C1C=CC(=C3)Cl", "cid": 38966, "name": "Compound_38966", "mw": 290.84 }, { "smiles": "C[NH+](C)CCN1C2=C(CCCCC2)C3=C1C=CC(=C3)Cl.C(=O)(C(=O)[O-])O", "cid": 38967, "name": "Compound_38967", "mw": 380.87 }, { "smiles": "CN(C)CCN1C2=C(CCCCC2)C3=C1C=CC(=C3)Cl", "cid": 38968, "name": "Compound_38968", "mw": 290.84 }, { "smiles": "C1CCC2=C(CC1)N(C3=C2C=C(C=C3)Cl)CC[NH+]4CCCC4.C(=O)(C(=O)[O-])O", "cid": 38969, "name": "Compound_38969", "mw": 406.91 }, { "smiles": "C1CCC2=C(CC1)N(C3=C2C=C(C=C3)Cl)CCN4CCCC4", "cid": 38970, "name": "Compound_38970", "mw": 316.88 }, { "smiles": "CC[NH+](CC)CCN1C2=C(CCCCC2)C3=C1C=CC(=C3)OC.C(=O)(C(=O)[O-])O", "cid": 38971, "name": "Compound_38971", "mw": 404.51 }, { "smiles": "CCN(CC)CCN1C2=C(CCCCC2)C3=C1C=CC(=C3)OC", "cid": 38972, "name": "Compound_38972", "mw": 314.47 }, { "smiles": "COC1=CC2=C(C=C1)N(C3=C2CCCCC3)CC[NH+]4CCCC4.C(=O)(C(=O)[O-])O", "cid": 38973, "name": "Compound_38973", "mw": 402.49 }, { "smiles": "COC1=CC2=C(C=C1)N(C3=C2CCCCC3)CCN4CCCC4", "cid": 38974, "name": "Compound_38974", "mw": 312.46 }, { "smiles": "C1CC[NH+](C1)CCN2C3=C(C=C(C=C3)F)C4=CC=CC=C42.C(=O)(C(=O)[O-])O", "cid": 38975, "name": "Compound_38975", "mw": 372.4 }, { "smiles": "C1CCN(C1)CCN2C3=C(C=C(C=C3)F)C4=CC=CC=C42", "cid": 38976, "name": "Compound_38976", "mw": 282.36 }, { "smiles": "C[NH+](C)CCN1C2=CC=CC=C2C3=C1C=C(C=C3)Cl.[Cl-]", "cid": 38977, "name": "Compound_38977", "mw": 309.24 }, { "smiles": "CN(C)CCN1C2=CC=CC=C2C3=C1C=C(C=C3)Cl", "cid": 38978, "name": "Compound_38978", "mw": 272.78 }, { "smiles": "C1CC[NH+](C1)CCN2C3=CC=CC=C3C4=C2C=C(C=C4)Cl.[Cl-]", "cid": 38979, "name": "Compound_38979", "mw": 335.28 }, { "smiles": "C1CCN(C1)CCN2C3=CC=CC=C3C4=C2C=C(C=C4)Cl", "cid": 38980, "name": "Compound_38980", "mw": 298.82 }, { "smiles": "C[NH+](C)CCCN1C2=CC=CC=C2C3=C1C=C(C=C3)Cl.C(=O)(C(=O)[O-])O", "cid": 38981, "name": "Compound_38981", "mw": 376.84 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2C3=C1C=C(C=C3)Cl", "cid": 38982, "name": "Compound_38982", "mw": 286.81 }, { "smiles": "C[NH+](C)CCN1C2=C(C=C(C=C2)Cl)C3=CC=CC=C31.C(=O)(C(=O)[O-])O", "cid": 38983, "name": "Compound_38983", "mw": 362.81 }, { "smiles": "CN(C)CCN1C2=C(C=C(C=C2)Cl)C3=CC=CC=C31", "cid": 38984, "name": "Compound_38984", "mw": 272.78 }, { "smiles": "C1CC[NH+](C1)CCN2C3=CC=CC=C3C4=C2C=C(C=C4)Cl.C(=O)(C(=O)[O-])O", "cid": 38985, "name": "Compound_38985", "mw": 388.85 }, { "smiles": "C[NH+](C)CCCN1C2=C(C=C(C=C2)Cl)C3=CC=CC=C31.C(=O)(C(=O)[O-])O", "cid": 38986, "name": "Compound_38986", "mw": 376.84 }, { "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)Cl)C3=CC=CC=C31", "cid": 38987, "name": "Compound_38987", "mw": 286.81 }, { "smiles": "C[NH+](C)CCN1C2=CC=CC=C2C3=C1C(=CC=C3)OC.C(=O)(C(=O)[O-])O", "cid": 38988, "name": "Compound_38988", "mw": 358.39 }, { "smiles": "CN(C)CCN1C2=CC=CC=C2C3=C1C(=CC=C3)OC", "cid": 38989, "name": "Compound_38989", "mw": 268.36 }, { "smiles": "COC1=CC=CC2=C1N(C3=CC=CC=C23)CC[NH+]4CCCC4.C(=O)(C(=O)[O-])O", "cid": 38990, "name": "Compound_38990", "mw": 384.43 }, { "smiles": "COC1=CC=CC2=C1N(C3=CC=CC=C23)CCN4CCCC4", "cid": 38991, "name": "Compound_38991", "mw": 294.4 }, { "smiles": "C[NH+](C)CCCN1C2=CC=CC=C2C3=C1C(=CC=C3)OC.C(=O)(C(=O)[O-])O", "cid": 38992, "name": "Compound_38992", "mw": 372.42 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2C3=C1C(=CC=C3)OC", "cid": 38993, "name": "Compound_38993", "mw": 282.39 }, { "smiles": "C[NH+](C)CCN1C2=CC=CC=C2C3=C1C=C(C=C3)OC.[Cl-]", "cid": 38994, "name": "Compound_38994", "mw": 304.82 }, { "smiles": "CN(C)CCN1C2=CC=CC=C2C3=C1C=C(C=C3)OC", "cid": 38995, "name": "Compound_38995", "mw": 268.36 }, { "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2C3=C1C=C(C=C3)OC.C(=O)(C(=O)[O-])O", "cid": 38996, "name": "Compound_38996", "mw": 386.45 }, { "smiles": "CCN(CC)CCN1C2=CC=CC=C2C3=C1C=C(C=C3)OC", "cid": 38997, "name": "Compound_38997", "mw": 296.41 }, { "smiles": "COC1=CC2=C(C=C1)C3=CC=CC=C3N2CC[NH+]4CCCC4.[Cl-]", "cid": 38998, "name": "Compound_38998", "mw": 330.86 }, { "smiles": "COC1=CC2=C(C=C1)C3=CC=CC=C3N2CCN4CCCC4", "cid": 38999, "name": "Compound_38999", "mw": 294.4 }, { "smiles": "C[NH+](C)CCCN1C2=CC=CC=C2C3=C1C=C(C=C3)OC.C(=O)(C(=O)[O-])O", "cid": 39000, "name": "Compound_39000", "mw": 372.42 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2C3=C1C=C(C=C3)OC", "cid": 39001, "name": "Compound_39001", "mw": 282.39 }, { "smiles": "C[NH+](C)CCN1C2=C(C=C(C=C2)OC)C3=CC=CC=C31.[Cl-]", "cid": 39002, "name": "Compound_39002", "mw": 304.82 }, { "smiles": "CN(C)CCN1C2=C(C=C(C=C2)OC)C3=CC=CC=C31", "cid": 39003, "name": "Compound_39003", "mw": 268.36 }, { "smiles": "CC[NH+](CC)CCN1C2=C(C=C(C=C2)OC)C3=CC=CC=C31.C(=O)(C(=O)[O-])O", "cid": 39004, "name": "Compound_39004", "mw": 386.45 }, { "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)OC)C3=CC=CC=C31", "cid": 39005, "name": "Compound_39005", "mw": 296.41 }, { "smiles": "COC1=CC2=C(C=C1)N(C3=CC=CC=C32)CC[NH+]4CCCC4.C(=O)(C(=O)[O-])O", "cid": 39006, "name": "Compound_39006", "mw": 384.43 }, { "smiles": "COC1=CC2=C(C=C1)N(C3=CC=CC=C32)CCN4CCCC4", "cid": 39007, "name": "Compound_39007", "mw": 294.4 }, { "smiles": "C[NH+](C)CCCN1C2=C(C=C(C=C2)OC)C3=CC=CC=C31.C(=O)(C(=O)[O-])O", "cid": 39008, "name": "Compound_39008", "mw": 372.42 }, { "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)OC)C3=CC=CC=C31", "cid": 39009, "name": "Compound_39009", "mw": 282.39 }, { "smiles": "C[NH+](C)CCCN1C2=C(C3=CC=CC=C31)C(=CC=C2)OC.C(=O)(C(=O)[O-])O", "cid": 39010, "name": "Compound_39010", "mw": 372.42 }, { "smiles": "CN(C)CCCN1C2=C(C3=CC=CC=C31)C(=CC=C2)OC", "cid": 39011, "name": "Compound_39011", "mw": 282.39 }, { "smiles": "C[NH+](C)CCN1C2=C(C=CC(=C2)OC)C3=C1C=C(C=C3)Cl.[Cl-]", "cid": 39012, "name": "Compound_39012", "mw": 339.27 }, { "smiles": "CN(C)CCN1C2=C(C=CC(=C2)OC)C3=C1C=C(C=C3)Cl", "cid": 39013, "name": "Compound_39013", "mw": 302.8 }, { "smiles": "CC[NH+](CC)CCN1C2=C(C=CC(=C2)OC)C3=C1C=C(C=C3)Cl.C(=O)(C(=O)[O-])O", "cid": 39014, "name": "Compound_39014", "mw": 420.89 }, { "smiles": "CCN(CC)CCN1C2=C(C=CC(=C2)OC)C3=C1C=C(C=C3)Cl", "cid": 39015, "name": "Compound_39015", "mw": 330.86 }, { "smiles": "COC1=CC2=C(C=C1)C3=C(N2CC[NH+]4CCCC4)C=C(C=C3)Cl.[Cl-]", "cid": 39016, "name": "Compound_39016", "mw": 365.3 }, { "smiles": "COC1=CC2=C(C=C1)C3=C(N2CCN4CCCC4)C=C(C=C3)Cl", "cid": 39017, "name": "Compound_39017", "mw": 328.84 }, { "smiles": "C[NH+](C)CCCN1C2=C(C=CC(=C2)OC)C3=C1C=C(C=C3)Cl.C(=O)(C(=O)[O-])O", "cid": 39018, "name": "Compound_39018", "mw": 406.87 }, { "smiles": "CN(C)CCCN1C2=C(C=CC(=C2)OC)C3=C1C=C(C=C3)Cl", "cid": 39019, "name": "Compound_39019", "mw": 316.83 }, { "smiles": "CC1=C(C=CC2=C1N(C3=CC=CC=C23)CC[NH+](C)C)OC.[Cl-]", "cid": 39020, "name": "Compound_39020", "mw": 318.85 }, { "smiles": "CC1=C(C=CC2=C1N(C3=CC=CC=C23)CCN(C)C)OC", "cid": 39021, "name": "Compound_39021", "mw": 282.39 }, { "smiles": "CC[NH+](CC)CCN1C2=C(C=CC(=C2)OC)C3=C1C(=C(C=C3)OC)C.[Cl-]", "cid": 39022, "name": "Compound_39022", "mw": 376.93 }, { "smiles": "CCN(CC)CCN1C2=C(C=CC(=C2)OC)C3=C1C(=C(C=C3)OC)C", "cid": 39023, "name": "Compound_39023", "mw": 340.47 }, { "smiles": "CC1=C(C=CC2=C1N(C3=C2C=CC(=C3)OC)CC[NH+]4CCCC4)OC.[Cl-]", "cid": 39024, "name": "Compound_39024", "mw": 374.91 }, { "smiles": "CC1=C(C=CC2=C1N(C3=C2C=CC(=C3)OC)CCN4CCCC4)OC", "cid": 39025, "name": "Compound_39025", "mw": 338.45 }, { "smiles": "CC1=C(C=CC2=C1N(C3=CC(=C(C=C23)OC)OC)CC[NH+](C)C)OC.[Cl-]", "cid": 39026, "name": "Compound_39026", "mw": 378.9 }, { "smiles": "CC1=C(C=CC2=C1N(C3=CC(=C(C=C23)OC)OC)CCN(C)C)OC", "cid": 39027, "name": "Compound_39027", "mw": 342.44 }, { "smiles": "CC(=O)NC1=NN(C(=N1)C2=CC=C(O2)[N+](=O)[O-])C", "cid": 39028, "name": "Compound_39028", "mw": 251.2 }, { "smiles": "C1CCC2=C(CC1)C=C(C=C2)CC(C(=O)O)[NH3+].[Cl-]", "cid": 39029, "name": "Compound_39029", "mw": 269.77 }, { "smiles": "C1CCC2=C(CC1)C=C(C=C2)CC(C(=O)O)N", "cid": 39030, "name": "Compound_39030", "mw": 233.31 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C", "cid": 39031, "name": "Compound_39031", "mw": 414.46 }, { "smiles": "CC(C)CCN1C(=O)C2=CC=CC=C2C1=O", "cid": 39033, "name": "Compound_39033", "mw": 217.27 }, { "smiles": "CCCCOC(=O)C(=O)C1[C@@H](C[C@@H]2C1(C[C@@H](C3C2C[C@@H](C4=CC(=O)C=CC34C)F)O)C)C", "cid": 39034, "name": "Compound_39034", "mw": 446.56 }, { "smiles": "CC1=CC(=O)C2=C(C1=O)C(=C(C(=C2O)O)O)O", "cid": 39035, "name": "Compound_39035", "mw": 236.18 }, { "smiles": "CC1CC(=O)C2=C(C1=O)C(=C(C(=C2O)O)O)O", "cid": 39036, "name": "Compound_39036", "mw": 238.19 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)[NH3+].[Cl-]", "cid": 39037, "name": "Compound_39037", "mw": 195.65 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)N", "cid": 39038, "name": "Compound_39038", "mw": 159.19 }, { "smiles": "CCC1N(CCN1C)C", "cid": 39039, "name": "Compound_39039", "mw": 128.22 }, { "smiles": "CC1=C2C(=CC=C1)SC3=NN=CN23", "cid": 39040, "name": "Compound_39040", "mw": 189.24 }, { "smiles": "C1=CC(C=C1)Cl", "cid": 39041, "name": "Compound_39041", "mw": 100.55 }, { "smiles": "CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl", "cid": 39042, "name": "Compound_39042", "mw": 361.83 }, { "smiles": "CC1CC(C(=O)O1)C2=CC=CC=N2", "cid": 39043, "name": "Compound_39043", "mw": 177.2 }, { "smiles": "CCCCCCCCCCCC[N+](C)(C)CC(CCl)O.[Cl-]", "cid": 39044, "name": "Compound_39044", "mw": 342.39 }, { "smiles": "CCCCC(CC)C(=O)OC1=C(C(=O)C2=CC=CC=C21)C3=C(C=C(C=C3C)C)C", "cid": 39046, "name": "Compound_39046", "mw": 390.52 }, { "smiles": "C1=C(C=C(C(=C1Cl)C(=O)O)Cl)C(=O)O", "cid": 39047, "name": "Compound_39047", "mw": 235.02 }, { "smiles": "COC(=O)C1=CC=C(C=C1)NC(=O)OC2=CC=C(C=C2)OP(=O)(N3CC3)N4CC4", "cid": 39048, "name": "Compound_39048", "mw": 417.36 }, { "smiles": "C[C@H]1[C@@H](C2=C(C=CC(=C2)C(C)(C)C)C(=O)N1C)C3=CC=CC=C3", "cid": 39049, "name": "Compound_39049", "mw": 307.44 }, { "smiles": "C[C@H]1C(C2=C(CN1C)C=CC(=C2)C(C)(C)C)C3=CC=CC=C3", "cid": 39050, "name": "Compound_39050", "mw": 293.45 }, { "smiles": "CCOC(=O)N1CC2=C(C=C(C=C2)C(C)(C)C)C(C1C)C3=CC=CC=C3", "cid": 39051, "name": "Compound_39051", "mw": 351.49 }, { "smiles": "C[C@H]1[C@@H](C2=CC=CC=C2C(=O)N1C)C3=CC=CC=C3", "cid": 39052, "name": "Compound_39052", "mw": 251.33 }, { "smiles": "C[C@H]1[C@@H](C2=CC=CC(=C2C(=O)N1C)C)C3=CC=CC=C3", "cid": 39053, "name": "Compound_39053", "mw": 265.36 }, { "smiles": "C[C@H]1C(C2=CC=CC=C2C[NH2+]1)C3=CC=CC=C3.[Br-]", "cid": 39054, "name": "Compound_39054", "mw": 304.23 }, { "smiles": "C[C@H]1C(C2=CC=CC=C2CN1)C3=CC=CC=C3", "cid": 39055, "name": "Compound_39055", "mw": 223.32 }, { "smiles": "CCOC(=O)N1CC2=CC=CC=C2C(C1C)C3=CC=CC=C3", "cid": 39056, "name": "Compound_39056", "mw": 295.38 }, { "smiles": "C[C@H]1C(C2=C(C[NH+]1C)C=CC(=C2)Cl)C3=CC=CC=C3.[Cl-]", "cid": 39057, "name": "Compound_39057", "mw": 308.25 }, { "smiles": "C[C@H]1C(C2=C(CN1C)C=CC(=C2)Cl)C3=CC=CC=C3", "cid": 39058, "name": "Compound_39058", "mw": 271.79 }, { "smiles": "C[C@H]1C(C2=C(C[NH+]1C)C(=CC(=C2)Cl)Cl)C3=CC=CC=C3.[Cl-]", "cid": 39059, "name": "Compound_39059", "mw": 342.7 }, { "smiles": "C[C@H]1C(C2=C(CN1C)C(=CC(=C2)Cl)Cl)C3=CC=CC=C3", "cid": 39060, "name": "Compound_39060", "mw": 306.24 }, { "smiles": "C[C@H]1C(C2=C(CN1C)C=CC(=C2)N)C3=CC=CC=C3", "cid": 39061, "name": "Compound_39061", "mw": 252.36 }, { "smiles": "C[C@H]1C(C2=C(CN1C)C=CC(=C2)NC(=O)C)C3=CC=CC=C3", "cid": 39062, "name": "Compound_39062", "mw": 294.4 }, { "smiles": "C[C@H]1C(C2=CC=CC=C2CN1CCC#N)C3=CC=CC=C3", "cid": 39063, "name": "Compound_39063", "mw": 276.38 }, { "smiles": "C[C@H]1C(C2=CC=CC=C2CN1CCC(=O)N)C3=CC=CC=C3", "cid": 39064, "name": "Compound_39064", "mw": 294.4 }, { "smiles": "CC1=CC(=CC=C1)OC2=CNC(=O)N=C2", "cid": 39065, "name": "Compound_39065", "mw": 202.21 }, { "smiles": "CCCCC1(CC1CCC)C", "cid": 39066, "name": "Compound_39066", "mw": 154.3 }, { "smiles": "CCCCCCCCCC1CC1(C)C(C)C", "cid": 39067, "name": "Compound_39067", "mw": 224.43 }, { "smiles": "CCCCCCCCCC1CC1(C)CC(C)C", "cid": 39068, "name": "Compound_39068", "mw": 238.46 }, { "smiles": "CCCCCC1C2C1CCCC2", "cid": 39069, "name": "Compound_39069", "mw": 166.31 }, { "smiles": "CCCC1=CSC=N1", "cid": 39070, "name": "Compound_39070", "mw": 127.21 }, { "smiles": "CCCC1=CSC(=N1)C", "cid": 39071, "name": "Compound_39071", "mw": 141.24 }, { "smiles": "C[NH+](C)CC1=CN2C3=CC=CC=C3CCC4=C2C1=CC=C4.[Cl-]", "cid": 39072, "name": "Compound_39072", "mw": 312.84 }, { "smiles": "CN(C)CC1=CN2C3=CC=CC=C3CCC4=C2C1=CC=C4", "cid": 39073, "name": "Compound_39073", "mw": 276.38 }, { "smiles": "CC[Ge]1(CCC2(CCN(C2)CCCN(C)C)CC1)CC.Cl.Cl", "cid": 39074, "name": "Compound_39074", "mw": 414.02 }, { "smiles": "CC[Ge]1(CCC2(CCN(C2)CCCN(C)C)CC1)CC", "cid": 39075, "name": "Compound_39075", "mw": 341.1 }, { "smiles": "C(C(=O)[O-])OC(C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]", "cid": 39076, "name": "Compound_39076", "mw": 244.04 }, { "smiles": "C(C(=O)O)OC(C(=O)O)C(=O)O", "cid": 39077, "name": "Compound_39077", "mw": 178.1 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC(=O)C(F)(F)F", "cid": 39078, "name": "Compound_39078", "mw": 307.21 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C(=NS1)C)C(=O)O", "cid": 39079, "name": "Compound_39079", "mw": 271.34 }, { "smiles": "C1C(OC(=O)C1C2=CC=CC=C2)C#N", "cid": 39080, "name": "Compound_39080", "mw": 187.2 }, { "smiles": "C1C(C(=O)OC1C(=O)N)C2=CC=CC=C2", "cid": 39081, "name": "Compound_39081", "mw": 205.21 }, { "smiles": "C1COCCN1C(=O)C2CC(C(=O)O2)C3=CC=CC=C3", "cid": 39082, "name": "Compound_39082", "mw": 275.3 }, { "smiles": "CCN(CC)C(=O)C1CC(C(=O)O1)C2=CC=CC=C2", "cid": 39083, "name": "Compound_39083", "mw": 261.32 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)COC)C2=CC=CC=C2", "cid": 39084, "name": "Compound_39084", "mw": 276.29 }, { "smiles": "CC(C)CC(=O)C1=CC=C(C=C1)OCC(=O)N2CCCCC2", "cid": 39085, "name": "Compound_39085", "mw": 303.4 }, { "smiles": "CC(=O)C1=CC=C(C=C1)OCC(=O)NC2CCCC2", "cid": 39086, "name": "Compound_39086", "mw": 261.32 }, { "smiles": "CC(=O)C1=CC=C(C=C1)OCC(=O)NN", "cid": 39087, "name": "Compound_39087", "mw": 208.22 }, { "smiles": "CC(=O)C1=CC=C(C=C1)OCC(=O)N2CCCC2", "cid": 39088, "name": "Compound_39088", "mw": 247.29 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)OCC2=CC=CC=[NH+]2)Cl.[Cl-]", "cid": 39089, "name": "Compound_39089", "mw": 298.17 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)OCC2=CC=CC=N2)Cl", "cid": 39090, "name": "Compound_39090", "mw": 261.71 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)OCC2=CC=CC=[NH+]2.[Cl-]", "cid": 39091, "name": "Compound_39091", "mw": 291.78 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)OCC2=CC=CC=N2", "cid": 39092, "name": "Compound_39092", "mw": 255.32 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)OCC3=CC=CC=[NH+]3.[Cl-]", "cid": 39093, "name": "Compound_39093", "mw": 339.82 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)OCC3=CC=CC=N3", "cid": 39094, "name": "Compound_39094", "mw": 303.36 }, { "smiles": "CC(=O)OC(C1=CC=CC=C1)C(=O)OCC2=CC=CC=[NH+]2.[Cl-]", "cid": 39095, "name": "Compound_39095", "mw": 321.76 }, { "smiles": "CC(=O)OC(C1=CC=CC=C1)C(=O)OCC2=CC=CC=N2", "cid": 39096, "name": "Compound_39096", "mw": 285.3 }, { "smiles": "CC(=O)OC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3=CC=CC=[NH+]3.[Cl-]", "cid": 39097, "name": "Compound_39097", "mw": 397.86 }, { "smiles": "CC(=O)OC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3=CC=CC=N3", "cid": 39098, "name": "Compound_39098", "mw": 361.4 }, { "smiles": "CCCCC(C)(CC)C(=O)OCC1=CC=CC=[NH+]1.[Cl-]", "cid": 39099, "name": "Compound_39099", "mw": 285.81 }, { "smiles": "CCCCC(C)(CC)C(=O)OCC1=CC=CC=N1", "cid": 39100, "name": "Compound_39100", "mw": 249.35 }, { "smiles": "C1=CC=C(C=C1)CC(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=[NH+]3.[Cl-]", "cid": 39101, "name": "Compound_39101", "mw": 367.88 }, { "smiles": "C1=CC=C(C=C1)CC(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=N3", "cid": 39102, "name": "Compound_39102", "mw": 331.42 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)OCC2=CC=CC=[NH+]2)O.[Cl-]", "cid": 39103, "name": "Compound_39103", "mw": 279.72 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)OCC2=CC=CC=N2)O", "cid": 39104, "name": "Compound_39104", "mw": 243.26 }, { "smiles": "CCOC1=C(C=C(C=C1)CC(=O)OC)CSC(=[NH2+])N.[Cl-]", "cid": 39105, "name": "Compound_39105", "mw": 318.83 }, { "smiles": "CCOC1=C(C=C(C=C1)CC(=O)OC)CSC(=N)N", "cid": 39106, "name": "Compound_39106", "mw": 282.36 }, { "smiles": "CCCOC1=C(C=C(C=C1)CC(=O)OC)CSC(=[NH2+])N.[Cl-]", "cid": 39107, "name": "Compound_39107", "mw": 332.85 }, { "smiles": "CCCOC1=C(C=C(C=C1)CC(=O)OC)CSC(=N)N", "cid": 39108, "name": "Compound_39108", "mw": 296.39 }, { "smiles": "CCCCOC1=C(C=C(C=C1)CC(=O)OC)CSC(=[NH2+])N.[Cl-]", "cid": 39109, "name": "Compound_39109", "mw": 346.88 }, { "smiles": "CCCCOC1=C(C=C(C=C1)CC(=O)OC)CSC(=N)N", "cid": 39110, "name": "Compound_39110", "mw": 310.42 }, { "smiles": "CC[NH+](CCCCCCCl)CCOC1=C(C=CC=C1C)C.C(=O)(C(=O)[O-])O", "cid": 39127, "name": "Compound_39127", "mw": 401.93 }, { "smiles": "CCN(CCCCCCCl)CCOC1=C(C=CC=C1C)C", "cid": 39128, "name": "Compound_39128", "mw": 311.9 }, { "smiles": "COC(=O)CC1=CC(=CC=C1)O", "cid": 39129, "name": "Compound_39129", "mw": 166.18 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)COC)C)C2=CC=CC=C2", "cid": 39130, "name": "Compound_39130", "mw": 290.32 }, { "smiles": "CN1C=C(C2=CC=CC=C21)C(CN(C)C)O", "cid": 39131, "name": "Compound_39131", "mw": 218.3 }, { "smiles": "COCCOCC(=O)OCCOC", "cid": 39132, "name": "Compound_39132", "mw": 192.21 }, { "smiles": "C1=CC=C(C=C1)C(=O)C(NC(=O)C2=CC=CC=C2O)O", "cid": 39133, "name": "Compound_39133", "mw": 271.27 }, { "smiles": "CCOC(C(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-])NC2=CC=C(C=C2)SC", "cid": 39134, "name": "Compound_39134", "mw": 380.85 }, { "smiles": "COC(=O)C1=C(C=C(C=C1)Cl)[N+](=O)[O-]", "cid": 39135, "name": "Compound_39135", "mw": 215.59 }, { "smiles": "CC(=O)N(CCOC1=CC=CC=C1)C2=CC=CC=C2", "cid": 39136, "name": "Compound_39136", "mw": 255.32 }, { "smiles": "CC(C)(C[NH3+])C1=CC=C(C=C1)N2CCCCC2.C(CC(=O)[O-])C(=O)O", "cid": 39137, "name": "Compound_39137", "mw": 350.46 }, { "smiles": "CC(C)(CN)C1=CC=C(C=C1)N2CCCCC2", "cid": 39138, "name": "Compound_39138", "mw": 232.37 }, { "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C=CC(=C3)[N+](=O)[O-]", "cid": 39141, "name": "Compound_39141", "mw": 225.2 }, { "smiles": "CC[NH2+]CC(C1=CC(=CC=C1)O)OC(=O)C(C)(C)C.[Cl-]", "cid": 39142, "name": "Compound_39142", "mw": 301.81 }, { "smiles": "CCNCC(C1=CC(=CC=C1)O)OC(=O)C(C)(C)C", "cid": 39143, "name": "Compound_39143", "mw": 265.35 }, { "smiles": "CC1(CO1)C#CC2(CO2)C", "cid": 39144, "name": "Compound_39144", "mw": 138.17 }, { "smiles": "CCC=CC(C)C", "cid": 39145, "name": "Compound_39145", "mw": 98.19 }, { "smiles": "CC1=CC2=C(O1)C=CC(=C2)Cl", "cid": 39146, "name": "Compound_39146", "mw": 166.61 }, { "smiles": "CC(C)(C)NCC(COC1=CC=CC2=C1C[C@@H]([C@@H](C2)O)O)O", "cid": 39147, "name": "Compound_39147", "mw": 309.41 }, { "smiles": "CN(C)C1[C@H](O[C@H](C1O)N2C=NC3=C(N=CN=C32)N)CO", "cid": 39148, "name": "Compound_39148", "mw": 294.32 }, { "smiles": "CCC1=C(C(=CC=C1)CC)CC", "cid": 39149, "name": "Compound_39149", "mw": 162.28 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCl", "cid": 39150, "name": "Compound_39150", "mw": 317.0 }, { "smiles": "C[N+](C)(C)CC(=O)OCC1(C(=O)C2=C(C1=O)C=C(C=C2)OC)C3=CC=CC=C3.[Cl-]", "cid": 39151, "name": "Compound_39151", "mw": 417.89 }, { "smiles": "C[N+](C)(C)CC(=O)OCC1(C(=O)C2=C(C1=O)C=C(C=C2)OC)C3=CC=C(C=C3)OC.[Cl-]", "cid": 39153, "name": "Compound_39153", "mw": 447.92 }, { "smiles": "C[N+](C)(C)CC(=O)OCC1(C(=O)C2=C(C1=O)C(=CC=C2)Cl)C3=CC=CC=C3.[Cl-]", "cid": 39155, "name": "Compound_39155", "mw": 422.31 }, { "smiles": "C[N+](C)(C)CC(=O)OCC1(C(=O)C2=C(C1=O)C=C(C=C2)Cl)C3=CC=CC=C3.[Cl-]", "cid": 39157, "name": "Compound_39157", "mw": 422.31 }, { "smiles": "C[N+](C)(C)CC(=O)OCC1(C(=O)C2=CC=CC=C2C1=O)C3=CC=CC=C3.[Cl-]", "cid": 39159, "name": "Compound_39159", "mw": 387.86 }, { "smiles": "CCCCCOC1=CC=C(C=C1)C(=O)C(=CC(=O)O)Br", "cid": 39161, "name": "Compound_39161", "mw": 341.2 }, { "smiles": "C1=CC(=CC(=C1)N=C(N)N=C(N)[NH2+]CCCCCC[NH2+]C(=NC(=NC2=CC=CC(=C2)C(F)(F)F)N)N)C(F)(F)F.[Cl-].[Cl-]", "cid": 39162, "name": "Compound_39162", "mw": 645.48 }, { "smiles": "C1=CC(=CC(=C1)NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=CC(=C2)C(F)(F)F)N)N)C(F)(F)F", "cid": 39163, "name": "Compound_39163", "mw": 572.56 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC3=C2OC=C3", "cid": 39164, "name": "Compound_39164", "mw": 265.32 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC3=C(C=C2)OC=C3", "cid": 39165, "name": "Compound_39165", "mw": 265.32 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC(CCCN(C#N)N=O)C(=O)N", "cid": 39166, "name": "Compound_39166", "mw": 289.3 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)O", "cid": 39167, "name": "Compound_39167", "mw": 496.21 }, { "smiles": "C(CO)N(CCO)C(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "cid": 39168, "name": "Compound_39168", "mw": 501.19 }, { "smiles": "C1=CC=C(C=C1)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "cid": 39169, "name": "Compound_39169", "mw": 342.44 }, { "smiles": "C1CC[C@]2([C@@H]3CC4=C([C@]2(C1)CCN3CC5CC5)C=C(C=C4)O)O", "cid": 39170, "name": "Compound_39170", "mw": 313.44 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C(=O)C(=O)C5=CC=CC(=C54)C=C3", "cid": 39171, "name": "Compound_39171", "mw": 282.3 }, { "smiles": "CC1=C2C=CC(=O)OC2=CC=C1", "cid": 39172, "name": "Compound_39172", "mw": 160.17 }, { "smiles": "CC(C)(CC(=O)O)C1=CC=C(C=C1)Cl", "cid": 39173, "name": "Compound_39173", "mw": 212.68 }, { "smiles": "CC/C=C/C=C", "cid": 39175, "name": "Compound_39175", "mw": 82.15 }, { "smiles": "CCC(C)C1(CO1)C", "cid": 39176, "name": "Compound_39176", "mw": 114.19 }, { "smiles": "CCC(C)CC(C)C(=O)O", "cid": 39177, "name": "Compound_39177", "mw": 144.21 }, { "smiles": "C(C(Cl)(Cl)Br)(F)(F)F", "cid": 39178, "name": "Compound_39178", "mw": 231.83 }, { "smiles": "CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C", "cid": 39179, "name": "Compound_39179", "mw": 418.62 }, { "smiles": "CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C", "cid": 39180, "name": "Compound_39180", "mw": 362.51 }, { "smiles": "C[N+](C)(C)CCC#N.[I-]", "cid": 39181, "name": "Compound_39181", "mw": 240.09 }, { "smiles": "C1=CC2=C(C=CC3=C2C4=C1C=CC(=C4C=C3)[N+](=O)[O-])[N+](=O)[O-]", "cid": 39184, "name": "Compound_39184", "mw": 292.25 }, { "smiles": "C1=CC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC4=C(C=CC1=C43)[N+](=O)[O-]", "cid": 39185, "name": "Compound_39185", "mw": 292.25 }, { "smiles": "CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC", "cid": 39186, "name": "Compound_39186", "mw": 414.53 }, { "smiles": "CCN1C2=CC=CC=C2C3=C1C(SCC3)(C)CCN(C)C", "cid": 39187, "name": "Compound_39187", "mw": 302.49 }, { "smiles": "C1CC[C@]2([C@@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O", "cid": 39188, "name": "Compound_39188", "mw": 327.47 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OC(C)C[NH+](CC)CC.[Cl-]", "cid": 39189, "name": "Compound_39189", "mw": 344.88 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OC(C)CN(CC)CC", "cid": 39190, "name": "Compound_39190", "mw": 308.42 }, { "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OC(C)C[NH+](CC)CC.[Cl-]", "cid": 39191, "name": "Compound_39191", "mw": 358.91 }, { "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OC(C)CN(CC)CC", "cid": 39192, "name": "Compound_39192", "mw": 322.45 }, { "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OC(C)C[NH+](CC)CC.[Cl-]", "cid": 39193, "name": "Compound_39193", "mw": 372.94 }, { "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OC(C)CN(CC)CC", "cid": 39194, "name": "Compound_39194", "mw": 336.48 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)OC(C)C[NH+](CC)CC.[Cl-]", "cid": 39195, "name": "Compound_39195", "mw": 386.96 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)OC(C)CN(CC)CC", "cid": 39196, "name": "Compound_39196", "mw": 350.5 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OC(C)C[NH+]2CCCC2.[Cl-]", "cid": 39197, "name": "Compound_39197", "mw": 342.87 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OC(C)CN2CCCC2", "cid": 39198, "name": "Compound_39198", "mw": 306.41 }, { "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OC(C)C[NH+]2CCCC2.[Cl-]", "cid": 39199, "name": "Compound_39199", "mw": 342.87 }, { "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OC(C)CN2CCCC2", "cid": 39200, "name": "Compound_39200", "mw": 306.41 }, { "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OC(C)C[NH+]2CCCC2.[Cl-]", "cid": 39201, "name": "Compound_39201", "mw": 356.89 }, { "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OC(C)CN2CCCC2", "cid": 39202, "name": "Compound_39202", "mw": 320.43 }, { "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OC(C)C[NH+]2CCCC2.[Cl-]", "cid": 39203, "name": "Compound_39203", "mw": 370.92 }, { "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OC(C)CN2CCCC2", "cid": 39204, "name": "Compound_39204", "mw": 334.46 }, { "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OC(C)C[NH+]2CCCCC2.[Cl-]", "cid": 39205, "name": "Compound_39205", "mw": 356.89 }, { "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OC(C)CN2CCCCC2", "cid": 39206, "name": "Compound_39206", "mw": 320.43 }, { "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OC(C)C[NH+]2CCCCC2.[Cl-]", "cid": 39207, "name": "Compound_39207", "mw": 384.95 }, { "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OC(C)CN2CCCCC2", "cid": 39208, "name": "Compound_39208", "mw": 348.49 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)OC(C)C[NH+]2CCCCC2.[Cl-]", "cid": 39209, "name": "Compound_39209", "mw": 398.98 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)OC(C)CN2CCCCC2", "cid": 39210, "name": "Compound_39210", "mw": 362.51 }, { "smiles": "C1=CC(=C(C=C1O)C=O)[N+](=O)[O-]", "cid": 39211, "name": "Compound_39211", "mw": 167.12 }, { "smiles": "CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O", "cid": 39212, "name": "Compound_39212", "mw": 491.46 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)C=CCBr", "cid": 39213, "name": "Compound_39213", "mw": 241.08 }, { "smiles": "CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O", "cid": 39214, "name": "Compound_39214", "mw": 272.7 }, { "smiles": "CN1CC2CCCC(C1)C2(C3=CC(=CC=C3)OC)OC", "cid": 39215, "name": "Compound_39215", "mw": 275.39 }, { "smiles": "CNC(=O)CN1C(=O)C2=CC=CC=C2C1=O", "cid": 39216, "name": "Compound_39216", "mw": 218.21 }, { "smiles": "CC1=CC(=CC=C1)NC(C)(C)C", "cid": 39217, "name": "Compound_39217", "mw": 163.26 }, { "smiles": "CCC1=CC(=CC=C1)CC2=CC=CC=C2", "cid": 39218, "name": "Compound_39218", "mw": 196.29 }, { "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OC(C)C[NH+](CC)CC.[Cl-]", "cid": 39219, "name": "Compound_39219", "mw": 344.88 }, { "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OC(C)CN(CC)CC", "cid": 39220, "name": "Compound_39220", "mw": 308.42 }, { "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OC(C)C[NH+](CC)CC.[Cl-]", "cid": 39221, "name": "Compound_39221", "mw": 358.91 }, { "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OC(C)CN(CC)CC", "cid": 39222, "name": "Compound_39222", "mw": 322.45 }, { "smiles": "CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C", "cid": 39223, "name": "Compound_39223", "mw": 313.75 }, { "smiles": "CCCCN(CCCl)CCCl", "cid": 39224, "name": "Compound_39224", "mw": 198.14 }, { "smiles": "CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@H](C4=CC=CC=C4)OC=O)SC2)C(=O)O", "cid": 39226, "name": "Compound_39226", "mw": 490.52 }, { "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])ON=C2C(=O)O", "cid": 39228, "name": "Compound_39228", "mw": 208.13 }, { "smiles": "COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]", "cid": 39230, "name": "Compound_39230", "mw": 342.13 }, { "smiles": "CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN", "cid": 39231, "name": "Compound_39231", "mw": 311.43 }, { "smiles": "CC1(OC(CS1)CCl)C", "cid": 39232, "name": "Compound_39232", "mw": 166.67 }, { "smiles": "CC(=O)C1C(N(C2=CC=CC=C2S1)CCC[NH+](C)C)C3=CC=CC=C3.[Cl-]", "cid": 39233, "name": "Compound_39233", "mw": 390.98 }, { "smiles": "CC(=O)C1C(N(C2=CC=CC=C2S1)CCCN(C)C)C3=CC=CC=C3", "cid": 39234, "name": "Compound_39234", "mw": 354.52 }, { "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O", "cid": 39235, "name": "Compound_39235", "mw": 354.45 }, { "smiles": "C1=CC(=CC(=C1)Cl)N2C(=O)C=C(C2=O)Cl", "cid": 39236, "name": "Compound_39236", "mw": 242.06 }, { "smiles": "C1C(NC(S1)C2=CC=CC=C2)C(=O)O", "cid": 39237, "name": "Compound_39237", "mw": 209.27 }, { "smiles": "CC1=CC=C(C=C1)NC(=O)NC(C)(C)C2=CC=CC=C2", "cid": 39238, "name": "Compound_39238", "mw": 268.36 }, { "smiles": "C1C2CC3(CC1CC(C2)(C3)[N+](=O)[O-])C(=O)O", "cid": 39239, "name": "Compound_39239", "mw": 225.24 }, { "smiles": "C1C2CC3(CC1CC(C2)(C3)I)C(=O)O", "cid": 39240, "name": "Compound_39240", "mw": 306.14 }, { "smiles": "CC(=O)NCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)C", "cid": 39243, "name": "Compound_39243", "mw": 473.61 }, { "smiles": "CS(=O)(=O)OCCCCO", "cid": 39244, "name": "Compound_39244", "mw": 168.21 }, { "smiles": "CC(C[NH+](C)C)C(C1=CC=C(C=C1)OCCCl)(C2=CC=C(C=C2)OCCCl)O.[Cl-]", "cid": 39245, "name": "Compound_39245", "mw": 462.85 }, { "smiles": "CC(CN(C)C)C(C1=CC=C(C=C1)OCCCl)(C2=CC=C(C=C2)OCCCl)O", "cid": 39246, "name": "Compound_39246", "mw": 426.38 }, { "smiles": "CC(C[NH+](C)C)C(C1=CC=C(C=C1)OCC[NH+](C)C)(C2=CC=C(C=C2)OCC[NH+](C)C)O.[Cl-].[Cl-].[Cl-]", "cid": 39247, "name": "Compound_39247", "mw": 553.02 }, { "smiles": "CC(CN(C)C)C(C1=CC=C(C=C1)OCCN(C)C)(C2=CC=C(C=C2)OCCN(C)C)O", "cid": 39248, "name": "Compound_39248", "mw": 443.63 }, { "smiles": "CC[NH+](CC)CCOC1=CC=C(C=C1)C(C2=C(C=C(C=C2)Cl)Cl)O.[Cl-]", "cid": 39249, "name": "Compound_39249", "mw": 404.76 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(C2=C(C=C(C=C2)Cl)Cl)O", "cid": 39250, "name": "Compound_39250", "mw": 368.3 }, { "smiles": "CC[NH+](CC)CCOC1=CC=C(C=C1)C(C2=C(C=C(C=C2)Cl)Cl)OC(=O)NC3=CC=CC=C3.[Cl-]", "cid": 39251, "name": "Compound_39251", "mw": 523.89 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(C2=C(C=C(C=C2)Cl)Cl)OC(=O)NC3=CC=CC=C3", "cid": 39252, "name": "Compound_39252", "mw": 487.43 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl", "cid": 39253, "name": "Compound_39253", "mw": 429.77 }, { "smiles": "CC1=C(N=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O", "cid": 39254, "name": "Compound_39254", "mw": 412.43 }, { "smiles": "C[NH2+]CCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OC.[Cl-]", "cid": 39255, "name": "Compound_39255", "mw": 332.83 }, { "smiles": "CNCCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OC", "cid": 39256, "name": "Compound_39256", "mw": 296.37 }, { "smiles": "CC[NH2+]CCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OC.[Cl-]", "cid": 39257, "name": "Compound_39257", "mw": 346.86 }, { "smiles": "CCNCCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OC", "cid": 39258, "name": "Compound_39258", "mw": 310.4 }, { "smiles": "C[NH2+]CCCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OC.[Cl-]", "cid": 39259, "name": "Compound_39259", "mw": 346.86 }, { "smiles": "CNCCCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OC", "cid": 39260, "name": "Compound_39260", "mw": 310.4 }, { "smiles": "CC[NH2+]CCCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OC.[Cl-]", "cid": 39261, "name": "Compound_39261", "mw": 360.89 }, { "smiles": "CCNCCCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OC", "cid": 39262, "name": "Compound_39262", "mw": 324.42 }, { "smiles": "CCOC1(C2=CC=CC=C2N(C1=O)CC[NH2+]C)C3=CC=CC=C3.[Cl-]", "cid": 39263, "name": "Compound_39263", "mw": 346.86 }, { "smiles": "CCOC1(C2=CC=CC=C2N(C1=O)CCNC)C3=CC=CC=C3", "cid": 39264, "name": "Compound_39264", "mw": 310.4 }, { "smiles": "CC[NH2+]CCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OCC.[Cl-]", "cid": 39265, "name": "Compound_39265", "mw": 360.89 }, { "smiles": "CCNCCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OCC", "cid": 39266, "name": "Compound_39266", "mw": 324.42 }, { "smiles": "CC[NH2+]CCCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OCC.[Cl-]", "cid": 39267, "name": "Compound_39267", "mw": 374.91 }, { "smiles": "CCNCCCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OCC", "cid": 39268, "name": "Compound_39268", "mw": 338.45 }, { "smiles": "COC1(C2=CC=CC=C2N(C1=O)CCCN3CCCCC3)C4=CC=CC=C4", "cid": 39270, "name": "Compound_39270", "mw": 364.49 }, { "smiles": "COC1(C2=CC=CC=C2N(C1=O)CCCN3CCOCC3)C4=CC=CC=C4", "cid": 39272, "name": "Compound_39272", "mw": 366.46 }, { "smiles": "CCOC1(C2=CC=CC=C2N(C1=O)CC[NH+](C)C)C3=CC=CC=C3.[Cl-]", "cid": 39273, "name": "Compound_39273", "mw": 360.88 }, { "smiles": "CCOC1(C2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=CC=C3", "cid": 39274, "name": "Compound_39274", "mw": 324.42 }, { "smiles": "CCN(CC)CCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OCC", "cid": 39276, "name": "Compound_39276", "mw": 352.48 }, { "smiles": "CCOC1(C2=CC=CC=C2N(C1=O)CCN3CCCCC3)C4=CC=CC=C4", "cid": 39278, "name": "Compound_39278", "mw": 364.49 }, { "smiles": "CCOC1(C2=CC=CC=C2N(C1=O)CCCN(C)C)C3=CC=CC=C3", "cid": 39280, "name": "Compound_39280", "mw": 338.45 }, { "smiles": "CCN(CC)CCCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OCC", "cid": 39282, "name": "Compound_39282", "mw": 366.51 }, { "smiles": "CCOC1(C2=CC=CC=C2N(C1=O)CCCN3CCCCC3)C4=CC=CC=C4", "cid": 39284, "name": "Compound_39284", "mw": 378.52 }, { "smiles": "C[NH+](C)CCN1C2=CC=CC=C2C(C1=O)C3=CC=CC=C3.[Cl-]", "cid": 39285, "name": "Compound_39285", "mw": 316.83 }, { "smiles": "CN(C)CCN1C2=CC=CC=C2C(C1=O)C3=CC=CC=C3", "cid": 39286, "name": "Compound_39286", "mw": 280.37 }, { "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2C(C1=O)C3=CC=CC=C3.C(=O)(C(=O)[O-])O", "cid": 39287, "name": "Compound_39287", "mw": 398.46 }, { "smiles": "CCN(CC)CCN1C2=CC=CC=C2C(C1=O)C3=CC=CC=C3", "cid": 39288, "name": "Compound_39288", "mw": 308.43 }, { "smiles": "C1CC[NH+](CC1)CCN2C3=CC=CC=C3C(C2=O)C4=CC=CC=C4.[Cl-]", "cid": 39289, "name": "Compound_39289", "mw": 356.9 }, { "smiles": "C1CCN(CC1)CCN2C3=CC=CC=C3C(C2=O)C4=CC=CC=C4", "cid": 39290, "name": "Compound_39290", "mw": 320.44 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2C(C1=O)C3=CC=CC=C3", "cid": 39292, "name": "Compound_39292", "mw": 294.4 }, { "smiles": "CCN(CC)CCCN1C2=CC=CC=C2C(C1=O)C3=CC=CC=C3", "cid": 39294, "name": "Compound_39294", "mw": 322.45 }, { "smiles": "C1CC[NH+](CC1)CCCN2C3=CC=CC=C3C(C2=O)C4=CC=CC=C4.[Cl-]", "cid": 39295, "name": "Compound_39295", "mw": 370.92 }, { "smiles": "C1CCN(CC1)CCCN2C3=CC=CC=C3C(C2=O)C4=CC=CC=C4", "cid": 39296, "name": "Compound_39296", "mw": 334.46 }, { "smiles": "C1COCC[NH+]1CCCN2C3=CC=CC=C3C(C2=O)C4=CC=CC=C4.[Cl-]", "cid": 39297, "name": "Compound_39297", "mw": 372.9 }, { "smiles": "C1COCCN1CCCN2C3=CC=CC=C3C(C2=O)C4=CC=CC=C4", "cid": 39298, "name": "Compound_39298", "mw": 336.44 }, { "smiles": "CC1=CC(=C(N1C2=CC=C(C=C2)Cl)C)CC(=O)O", "cid": 39299, "name": "Compound_39299", "mw": 263.72 }, { "smiles": "CCCCCCCCCC(=O)C1=CC(=C2C(=C(OC2=C1OC)C)C)OC", "cid": 39300, "name": "Compound_39300", "mw": 360.49 }, { "smiles": "COC(=O)NC1=NC2=CC=CC=C2N1C(=O)COC3=CC=CC=C3", "cid": 39301, "name": "Compound_39301", "mw": 325.32 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C3=CC=CC=C3C(=O)O", "cid": 39302, "name": "Compound_39302", "mw": 302.33 }, { "smiles": "C1=CC2=C(C=C1N)N=C3C=C(C=CC3=C2N)N", "cid": 39305, "name": "Compound_39305", "mw": 224.27 }, { "smiles": "CN(C)CC1=C2C3=CC=CC=C3C(=O)C2=C(C=C1OC)Br", "cid": 39306, "name": "Compound_39306", "mw": 346.22 }, { "smiles": "CCN(CC)CC1=C2C3=CC=CC=C3C(=O)C2=C(C=C1OC)Br", "cid": 39307, "name": "Compound_39307", "mw": 374.28 }, { "smiles": "CN(C)CC1=CC2=C(C=C1OC)C3=CC=CC=C3C2=O", "cid": 39308, "name": "Compound_39308", "mw": 267.33 }, { "smiles": "CCN(CC)CC1=CC2=C(C=C1OC)C3=CC=CC=C3C2=O", "cid": 39309, "name": "Compound_39309", "mw": 295.38 }, { "smiles": "COC1=CC2=C(C=C1CN3CCCCC3)C(=O)C4=CC=CC=C42", "cid": 39310, "name": "Compound_39310", "mw": 307.39 }, { "smiles": "COC1=CC2=C(C=C1CN3CCOCC3)C(=O)C4=CC=CC=C42", "cid": 39311, "name": "Compound_39311", "mw": 309.36 }, { "smiles": "C[NH+](C)CC1=CC2=C(C=C1O)C3=CC=CC=C3C2=O.[Cl-]", "cid": 39312, "name": "Compound_39312", "mw": 289.76 }, { "smiles": "CN(C)CC1=CC2=C(C=C1O)C3=CC=CC=C3C2=O", "cid": 39313, "name": "Compound_39313", "mw": 253.3 }, { "smiles": "CC[NH+](CC)CC1=CC2=C(C=C1O)C3=CC=CC=C3C2=O.[Cl-]", "cid": 39314, "name": "Compound_39314", "mw": 317.82 }, { "smiles": "CCN(CC)CC1=CC2=C(C=C1O)C3=CC=CC=C3C2=O", "cid": 39315, "name": "Compound_39315", "mw": 281.36 }, { "smiles": "C1CCN(CC1)CC2=CC3=C(C=C2O)C4=CC=CC=C4C3=O", "cid": 39316, "name": "Compound_39316", "mw": 293.37 }, { "smiles": "C1COCCN1CC2=CC3=C(C=C2O)C4=CC=CC=C4C3=O", "cid": 39317, "name": "Compound_39317", "mw": 295.34 }, { "smiles": "CN(C)CC1=C(C=CC2=C1OC3=CC=CC=C23)OC", "cid": 39318, "name": "Compound_39318", "mw": 255.32 }, { "smiles": "CCN(CC)CC1=C(C=CC2=C1OC3=CC=CC=C23)OC", "cid": 39319, "name": "Compound_39319", "mw": 283.37 }, { "smiles": "COC1=C(C2=C(C=C1)C3=CC=CC=C3O2)CN4CCCCC4", "cid": 39320, "name": "Compound_39320", "mw": 295.38 }, { "smiles": "COC1=C(C2=C(C=C1)C3=CC=CC=C3O2)CN4CCOCC4", "cid": 39321, "name": "Compound_39321", "mw": 297.35 }, { "smiles": "COC1=C(C2=C(C=C1)C3=CC=CC=C3O2)CN4CCCC4", "cid": 39322, "name": "Compound_39322", "mw": 281.36 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC(C(Cl)(Cl)Cl)O", "cid": 39323, "name": "Compound_39323", "mw": 268.53 }, { "smiles": "CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O.Cl", "cid": 39324, "name": "Compound_39324", "mw": 381.9 }, { "smiles": "CC(C#N)C1=CC(=CC=C1)C(=O)C2=CC=CC=C2", "cid": 39325, "name": "Compound_39325", "mw": 235.29 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)C(F)(F)F)Cl", "cid": 39326, "name": "Compound_39326", "mw": 317.65 }, { "smiles": "CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]", "cid": 39327, "name": "Compound_39327", "mw": 361.7 }, { "smiles": "CC(C)[N+](C)(C)CC(COC1=CC=CC2=CC=CC=C21)O.[Cl-]", "cid": 39328, "name": "Compound_39328", "mw": 323.86 }, { "smiles": "CN1CCN(CC1)CC(=O)C2=CC3=C(CCCCC3)C=C2.Cl.Cl", "cid": 39329, "name": "Compound_39329", "mw": 359.34 }, { "smiles": "CN1CCN(CC1)CC(=O)C2=CC3=C(CCCCC3)C=C2", "cid": 39330, "name": "Compound_39330", "mw": 286.42 }, { "smiles": "C[NH+](CC1=CC=CC=C1)CC(=O)C2=CC3=C(CCCCC3)C=C2.[Cl-]", "cid": 39331, "name": "Compound_39331", "mw": 343.9 }, { "smiles": "CN(CC1=CC=CC=C1)CC(=O)C2=CC3=C(CCCCC3)C=C2", "cid": 39332, "name": "Compound_39332", "mw": 307.44 }, { "smiles": "CC(C)[NH+](CC1=CC=CC=C1)CC(=O)C2=CC3=C(CCCCC3)C=C2.[Cl-]", "cid": 39333, "name": "Compound_39333", "mw": 371.95 }, { "smiles": "CC(C)N(CC1=CC=CC=C1)CC(=O)C2=CC3=C(CCCCC3)C=C2", "cid": 39334, "name": "Compound_39334", "mw": 335.49 }, { "smiles": "C1CCC2=C(CC1)C=C(C=C2)C(=O)C[NH+](CCC[NH+]3CCOCC3)CC4=CC=CC=C4.[Cl-].[Cl-]", "cid": 39335, "name": "Compound_39335", "mw": 493.52 }, { "smiles": "C1CCC2=C(CC1)C=C(C=C2)C(=O)CN(CCCN3CCOCC3)CC4=CC=CC=C4", "cid": 39336, "name": "Compound_39336", "mw": 420.6 }, { "smiles": "C1=CC=C(C=C1)C[NH2+]CC2=CC=CO2.[Cl-]", "cid": 39337, "name": "Compound_39337", "mw": 223.7 }, { "smiles": "C1=CC=C(C=C1)CNCC2=CC=CO2", "cid": 39338, "name": "Compound_39338", "mw": 187.24 }, { "smiles": "CCCN(CCC)CC(C1=CC2=C(CCCCC2)C=C1)O", "cid": 39340, "name": "Compound_39340", "mw": 289.46 }, { "smiles": "C[NH2+]CC(C1=CC2=C(CCCCC2)C=C1)O.[Cl-]", "cid": 39341, "name": "Compound_39341", "mw": 255.79 }, { "smiles": "CNCC(C1=CC2=C(CCCCC2)C=C1)O", "cid": 39342, "name": "Compound_39342", "mw": 219.33 }, { "smiles": "CC(C)[NH2+]CC(C1=CC2=C(CCCCC2)C=C1)O.[Cl-]", "cid": 39343, "name": "Compound_39343", "mw": 283.84 }, { "smiles": "CC(C)NCC(C1=CC2=C(CCCCC2)C=C1)O", "cid": 39344, "name": "Compound_39344", "mw": 247.38 }, { "smiles": "C1CCC(CC1)[NH2+]CC(C2=CC3=C(CCCCC3)C=C2)O.[Cl-]", "cid": 39345, "name": "Compound_39345", "mw": 323.91 }, { "smiles": "C1CCC(CC1)NCC(C2=CC3=C(CCCCC3)C=C2)O", "cid": 39346, "name": "Compound_39346", "mw": 287.45 }, { "smiles": "C1CCC2=C(CC1)C=C(C=C2)C(C[NH2+]CC3=CC=CC=C3)O.[Cl-]", "cid": 39347, "name": "Compound_39347", "mw": 331.89 }, { "smiles": "C1CCC2=C(CC1)C=C(C=C2)C(CNCC3=CC=CC=C3)O", "cid": 39348, "name": "Compound_39348", "mw": 295.43 }, { "smiles": "C1CCC2=C(CC1)C=C(C=C2)C(C[NH2+]CCC[NH+]3CCOCC3)O.O.[Cl-].[Cl-]", "cid": 39349, "name": "Compound_39349", "mw": 423.43 }, { "smiles": "C1CCC2=C(CC1)C=C(C=C2)C(CNCCCN3CCOCC3)O", "cid": 39350, "name": "Compound_39350", "mw": 332.49 }, { "smiles": "CC(C1=CC2=C(CCCCC2)C=C1)[NH3+].[Cl-]", "cid": 39351, "name": "Compound_39351", "mw": 225.76 }, { "smiles": "CC(C1=CC2=C(CCCCC2)C=C1)N", "cid": 39352, "name": "Compound_39352", "mw": 189.3 }, { "smiles": "C1C[NH2+]CC2=C1C=CC(=C2O)O.[Cl-]", "cid": 39353, "name": "Compound_39353", "mw": 201.65 }, { "smiles": "C1CNCC2=C1C=CC(=C2O)O", "cid": 39354, "name": "Compound_39354", "mw": 165.19 }, { "smiles": "CC1=CC(=CC(=C1O)C)CN(C)C", "cid": 39355, "name": "Compound_39355", "mw": 179.26 }, { "smiles": "COC1=CC2=C(CNCC2)C=C1", "cid": 39356, "name": "Compound_39356", "mw": 163.22 }, { "smiles": "CCCCCCCNC(=O)N", "cid": 39357, "name": "Compound_39357", "mw": 158.25 }, { "smiles": "C[Si]1(OCCN(CCO1)CCO)C", "cid": 39358, "name": "Compound_39358", "mw": 205.33 }, { "smiles": "CCNC(C)CC(C)C", "cid": 39359, "name": "Compound_39359", "mw": 129.25 }, { "smiles": "CCN(CC)CCNC(=O)COC1=CC=C(C=C1)C2CCCCC2", "cid": 39360, "name": "Compound_39360", "mw": 332.49 }, { "smiles": "C1=CC=C(C=C1)C(=O)OCC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C6=CC=CC=C62", "cid": 39362, "name": "Compound_39362", "mw": 386.45 }, { "smiles": "CC(=O)OCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C51", "cid": 39363, "name": "Compound_39363", "mw": 324.38 }, { "smiles": "CC(C)(C)C1CCC2=C(C1)C=CC(=C2)C(C)(C)C", "cid": 39364, "name": "Compound_39364", "mw": 244.42 }, { "smiles": "C[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)[C@H](C2)C=C.[I-]", "cid": 39365, "name": "Compound_39365", "mw": 466.36 }, { "smiles": "C1=C(C(C2=[N+](O[N-]C2=C1[N+](=O)[O-])[O-])O)[N+](=O)[O-].[K+]", "cid": 39367, "name": "Compound_39367", "mw": 282.21 }, { "smiles": "C\\1=C(C(C2=C(/C1=[N+](/[O-])\\[O-])NO[N+]2=O)O)[N+](=O)[O-]", "cid": 39368, "name": "Compound_39368", "mw": 244.12 }, { "smiles": "CN1CCN(CC1)C2CC3=C(N=CC=C3)SC4=CC=CC=C24", "cid": 39370, "name": "Compound_39370", "mw": 311.45 }, { "smiles": "CC[C@@H](C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.Cl", "cid": 39371, "name": "Compound_39371", "mw": 389.97 }, { "smiles": "CN1CCN(CC1)C2=CC3=C(N=CC=C3)SC4=CC=CC=C42", "cid": 39373, "name": "Compound_39373", "mw": 309.44 }, { "smiles": "C1C2=CC=CC=C2CSC3=C1C=C(C=C3)CCC(=O)O", "cid": 39374, "name": "Compound_39374", "mw": 284.38 }, { "smiles": "CC[NH+](CC)CCN1C2=C3C(=C(C=C2)CO)SC4=C(C3=N1)C=CC(=C4)Cl.CS(=O)(=O)[O-]", "cid": 39375, "name": "Compound_39375", "mw": 484.04 }, { "smiles": "CC(C)(C)C1=CC2=CC(=C(C=C2C=C1)C(C)(C)C)S(=O)(=O)O", "cid": 39377, "name": "Compound_39377", "mw": 320.45 }, { "smiles": "CC(=O)C1=CC2=C(O1)C(=CC=C2)OC", "cid": 39378, "name": "Compound_39378", "mw": 190.2 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)C(=O)CCC[NH+]2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Cl-]", "cid": 39379, "name": "Compound_39379", "mw": 506.13 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", "cid": 39380, "name": "Compound_39380", "mw": 469.67 }, { "smiles": "CC12CCC3C(C1CC[C@@H]2OC(=O)NC4=CC=CC=C4)CCC5=C3C=CC(=C5)OC", "cid": 39381, "name": "Compound_39381", "mw": 405.54 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)N", "cid": 39382, "name": "Compound_39382", "mw": 226.3 }, { "smiles": "CC1CCCC12CSCCO2", "cid": 39383, "name": "Compound_39383", "mw": 172.29 }, { "smiles": "CC1CCC2(C1)CSCCO2", "cid": 39384, "name": "Compound_39384", "mw": 172.29 }, { "smiles": "CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl", "cid": 39385, "name": "Compound_39385", "mw": 293.75 }, { "smiles": "CC#CC=CC=CC(C)O", "cid": 39386, "name": "Compound_39386", "mw": 136.19 }, { "smiles": "C1=CC=[N+](C(=C1)SSC2=CC=CC=[N+]2[O-])[O-].[O-]S(=O)(=O)[O-].[Mg+2]", "cid": 39387, "name": "Compound_39387", "mw": 372.69 }, { "smiles": "C=CC1=CC=C(C=C1)C=O.C=CC1=CC(=CC=C1)C=O.C=CC1=CC=CC=C1C=O", "cid": 39388, "name": "Compound_39388", "mw": 396.49 }, { "smiles": "C=CC1=CC=C(C=C1)C=O", "cid": 39389, "name": "Compound_39389", "mw": 132.16 }, { "smiles": "C=CC1=CC(=CC=C1)C=O", "cid": 39390, "name": "Compound_39390", "mw": 132.16 }, { "smiles": "C=CC1=CC=CC=C1C=O", "cid": 39391, "name": "Compound_39391", "mw": 132.16 }, { "smiles": "C#CCOCC1CN(C(=O)O1)C2=CC=C(C=C2)CC(=O)O", "cid": 39392, "name": "Compound_39392", "mw": 289.29 }, { "smiles": "C1C(C(=O)OC1C(=O)NCC2=CC=CC=C2)C3=CC=CC=C3", "cid": 39393, "name": "Compound_39393", "mw": 295.34 }, { "smiles": "CC12CCC(=O)C=C1C[C@H](C3C2CCC4(C3CC[C@]4(CCC(=O)O)O)C)C(=O)OC", "cid": 39395, "name": "Compound_39395", "mw": 418.53 }, { "smiles": "CC1=C2C=CC3=CC4=CC=CC=C4C=C3C2=CC=C1", "cid": 39397, "name": "Compound_39397", "mw": 242.32 }, { "smiles": "C(=C(C(=O)O)Cl)(C(=O)O)Cl", "cid": 39398, "name": "Compound_39398", "mw": 184.96 }, { "smiles": "CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)O.Cl.Cl", "cid": 39399, "name": "Compound_39399", "mw": 399.39 }, { "smiles": "CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)O", "cid": 39400, "name": "Compound_39400", "mw": 326.47 }, { "smiles": "C1=CC=C(C(=C1)C=CC(=O)NCCO)Cl", "cid": 39401, "name": "Compound_39401", "mw": 225.67 }, { "smiles": "C1=CC(=CC(=C1)Cl)C=CC(=O)NCCO", "cid": 39402, "name": "Compound_39402", "mw": 225.67 }, { "smiles": "COC1=CC=CC=C1C=CC(=O)NCCO", "cid": 39403, "name": "Compound_39403", "mw": 221.26 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C=CC(=O)NCCO", "cid": 39404, "name": "Compound_39404", "mw": 236.23 }, { "smiles": "C1=CC(=CC(=C1)Br)C=CC(=O)NCCO", "cid": 39405, "name": "Compound_39405", "mw": 270.13 }, { "smiles": "C1=CC(=CC=C1C=CC(=O)NCCO)F", "cid": 39407, "name": "Compound_39407", "mw": 209.22 }, { "smiles": "C1=CC(=CC=C1C=CC(=O)NCCO)C#N", "cid": 39409, "name": "Compound_39409", "mw": 216.24 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C=CC(=O)NCCO", "cid": 39410, "name": "Compound_39410", "mw": 260.12 }, { "smiles": "C1=CC(=C(C=C1C=CC(=O)NCCO)Cl)Cl", "cid": 39411, "name": "Compound_39411", "mw": 260.12 }, { "smiles": "C1=CC(=CC=C1C=CC(=O)NCCCO)Cl", "cid": 39413, "name": "Compound_39413", "mw": 239.7 }, { "smiles": "CN(CCO)C(=O)C=CC1=CC(=CC=C1)Cl", "cid": 39414, "name": "Compound_39414", "mw": 239.7 }, { "smiles": "C1CCC(CC1)N(CCO)C(=O)C=CC2=CC(=CC=C2)Cl", "cid": 39416, "name": "Compound_39416", "mw": 307.82 }, { "smiles": "CCOC(=O)OCCNC(=O)C=CC1=CC=CC=C1", "cid": 39419, "name": "Compound_39419", "mw": 263.29 }, { "smiles": "CCC#CC=CC=CCO", "cid": 39420, "name": "Compound_39420", "mw": 136.19 }, { "smiles": "CC1CC2C3CCC(C3(CCC2C4(C1CC(CC4)O)C)C)C(C)CCCC(C)C", "cid": 39421, "name": "Compound_39421", "mw": 402.71 }, { "smiles": "CC[NH+](CC)CCN1C2=C3C(=C(C=C2)C)SC4=C(C3=N1)C=CC(=C4)Cl.CS(=O)(=O)[O-]", "cid": 39422, "name": "Compound_39422", "mw": 468.04 }, { "smiles": "CCN(CC)CCN1C2=C3C(=C(C=C2)C)SC4=C(C3=N1)C=CC(=C4)Cl", "cid": 39423, "name": "Compound_39423", "mw": 371.94 }, { "smiles": "CN1C(=CC(=[N+]1C)C2=CC=CC=C2)C3=CC=CC=C3.COS(=O)(=O)[O-]", "cid": 39424, "name": "Compound_39424", "mw": 360.44 }, { "smiles": "CCNC(=O)CCCN1C(=O)C2=CC=CC=C2C1=O", "cid": 39426, "name": "Compound_39426", "mw": 260.29 }, { "smiles": "CCCNC(=O)CCCN1C(=O)C2=CC=CC=C2C1=O", "cid": 39427, "name": "Compound_39427", "mw": 274.32 }, { "smiles": "CN=C(N)NC(=O)N", "cid": 39428, "name": "Compound_39428", "mw": 116.12 }, { "smiles": "CC=CC(=O)OCC(=C)Cl", "cid": 39429, "name": "Compound_39429", "mw": 160.6 }, { "smiles": "CCCCCCCCCNC(=O)C", "cid": 39431, "name": "Compound_39431", "mw": 185.31 }, { "smiles": "CCCCCC(=O)N1CC1", "cid": 39432, "name": "Compound_39432", "mw": 141.21 }, { "smiles": "C=CC1CCC(C(C1)Cl)Cl", "cid": 39433, "name": "Compound_39433", "mw": 179.09 }, { "smiles": "C=COC(=O)CC1CCCC1", "cid": 39434, "name": "Compound_39434", "mw": 154.21 }, { "smiles": "CCCCC1C(=O)CC(=O)C1=O", "cid": 39435, "name": "Compound_39435", "mw": 168.19 }, { "smiles": "CC1=CC=CC=C1CN=C(N)N", "cid": 39436, "name": "Compound_39436", "mw": 163.22 }, { "smiles": "C1=CC=C(C(=C1)CN=C(N)N)I", "cid": 39437, "name": "Compound_39437", "mw": 275.09 }, { "smiles": "C1=CC=C(C=C1)CNN=C(N)N", "cid": 39438, "name": "Compound_39438", "mw": 164.21 }, { "smiles": "C1=CC(=CC=C1CN=C(N)N)Br", "cid": 39439, "name": "Compound_39439", "mw": 228.09 }, { "smiles": "C1=CC(=CC=C1CN=C(N)N)Cl", "cid": 39440, "name": "Compound_39440", "mw": 183.64 }, { "smiles": "C1=CC(=C(C=C1CN=C(N)N)Cl)Cl", "cid": 39441, "name": "Compound_39441", "mw": 218.09 }, { "smiles": "C1=CC=C(C=C1)SCCN=C(N)N", "cid": 39442, "name": "Compound_39442", "mw": 195.29 }, { "smiles": "C1=CC=C(C(=C1)CCNN=C(N)N)Cl", "cid": 39443, "name": "Compound_39443", "mw": 212.68 }, { "smiles": "CC1=CC=CC=C1OCCN=C(N)N", "cid": 39444, "name": "Compound_39444", "mw": 193.25 }, { "smiles": "C1=CC=C(C(=C1)OCCN=C(N)N)Cl", "cid": 39445, "name": "Compound_39445", "mw": 213.67 }, { "smiles": "CC1=CC(=CC=C1)OCCN=C(N)N", "cid": 39446, "name": "Compound_39446", "mw": 193.25 }, { "smiles": "C1=CC(=CC=C1CCNN=C(N)N)Cl", "cid": 39447, "name": "Compound_39447", "mw": 212.68 }, { "smiles": "CC1=CC=C(C=C1)OCCN=C(N)N", "cid": 39448, "name": "Compound_39448", "mw": 193.25 }, { "smiles": "C1=CC(=CC=C1OCCN=C(N)N)Cl", "cid": 39449, "name": "Compound_39449", "mw": 213.67 }, { "smiles": "CCN(CC)CC1=CNC2=CC=CC=C21", "cid": 39450, "name": "Compound_39450", "mw": 202.3 }, { "smiles": "CC1=C(C(=CC=C1)C)CCNN=C(N)N", "cid": 39451, "name": "Compound_39451", "mw": 206.29 }, { "smiles": "CC1=C(C(=CC=C1)C)OCCN=C(N)N", "cid": 39452, "name": "Compound_39452", "mw": 207.28 }, { "smiles": "C1CCC2=C(C1)C=NC3=CC=CC=C3N2.O", "cid": 39453, "name": "Compound_39453", "mw": 216.28 }, { "smiles": "C1CCC2=C(C1)C=NC3=CC=CC=C3N2", "cid": 39454, "name": "Compound_39454", "mw": 198.27 }, { "smiles": "CC1=C(C(=CC=C1)C)N(C)CCN=C(N)N", "cid": 39455, "name": "Compound_39455", "mw": 220.32 }, { "smiles": "CCOC(C1=CC=CC=C1)C(=NC(C)C)N", "cid": 39457, "name": "Compound_39457", "mw": 220.32 }, { "smiles": "CC1=C(C(=CC=C1)C)OC(C)CN=C(N)N", "cid": 39458, "name": "Compound_39458", "mw": 221.3 }, { "smiles": "CC(C)C1=CC=CC=C1OCCN=C(N)N", "cid": 39459, "name": "Compound_39459", "mw": 221.3 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2OCCN=C(N)N", "cid": 39460, "name": "Compound_39460", "mw": 229.28 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)OCCN=C(N)N", "cid": 39461, "name": "Compound_39461", "mw": 229.28 }, { "smiles": "CC(C)C1=C(C(=CC=C1)C(C)C)OCCN=C(N)N", "cid": 39462, "name": "Compound_39462", "mw": 263.38 }, { "smiles": "CC1=C(C=C(C=C1)NC(=O)C)NS(=O)(=O)C(F)(F)F", "cid": 39463, "name": "Compound_39463", "mw": 296.27 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCC(=O)NC", "cid": 39464, "name": "Compound_39464", "mw": 274.29 }, { "smiles": "C1C2=CC=CC=C2CN1CCC3=CNC4=CC=CC=C43", "cid": 39465, "name": "Compound_39465", "mw": 262.36 }, { "smiles": "C1=CC=C(C(=C1)OC(C(=O)O)OC2=CC=CC=C2Cl)Cl", "cid": 39466, "name": "Compound_39466", "mw": 313.14 }, { "smiles": "CN(C)CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N", "cid": 39467, "name": "Compound_39467", "mw": 282.39 }, { "smiles": "CC(C)(C)NC[C@@H](COC1=CC=CC2=C1CCCC2=O)O", "cid": 39468, "name": "Compound_39468", "mw": 291.39 }, { "smiles": "CN(CCCCCCN(C)C1=CC=CC=C1)C2=CC=CC=C2", "cid": 39470, "name": "Compound_39470", "mw": 296.46 }, { "smiles": "CCCCCC1(CN(C1)CCC2=CC=CC=C2)C3=CC(=CC=C3)OC", "cid": 39472, "name": "Compound_39472", "mw": 337.51 }, { "smiles": "C1CCN(C1)CCSCC(CC2CCCO2)C3=CC=CC4=CC=CC=C43", "cid": 39473, "name": "Compound_39473", "mw": 369.57 }, { "smiles": "C1CC(OC1)CC(CSCCN2CCOCC2)C3=CC=CC4=CC=CC=C43", "cid": 39474, "name": "Compound_39474", "mw": 385.57 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O", "cid": 39475, "name": "Compound_39475", "mw": 369.47 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCC(=O)NC2=CC=CC(=C2)C(F)(F)F", "cid": 39476, "name": "Compound_39476", "mw": 404.35 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3OC)O", "cid": 39477, "name": "Compound_39477", "mw": 399.49 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C(C)(C)OC2=CC=CC=C2Cl", "cid": 39478, "name": "Compound_39478", "mw": 432.95 }, { "smiles": "B1(N(B(N(B(N1CC=C)C2=CC=CC=C2)CC=C)C3=CC=CC=C3)CC=C)C4=CC=CC=C4", "cid": 39479, "name": "Compound_39479", "mw": 428.99 }, { "smiles": "CC1(C(N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)OC4C5=CC=CC=C5C(=O)O4)C", "cid": 39480, "name": "Compound_39480", "mw": 481.53 }, { "smiles": "C1CC(=O)N(C1=O)OC(=O)C2(CCN(CC2)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5", "cid": 39481, "name": "Compound_39481", "mw": 521.62 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C(C=C(C4=C3C=C(C=C4N)S(=O)(=O)[O-])O)S(=O)(=O)[O-])Cl)Cl)N=NC5=C(C=C(C6=C5C=C(C=C6N)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", "cid": 39482, "name": "Compound_39482", "mw": 1001.66 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C(C=C(C4=C3C=C(C=C4N)S(=O)(=O)O)O)S(=O)(=O)O)Cl)Cl)N=NC5=C(C=C(C6=C5C=C(C=C6N)S(=O)(=O)O)O)S(=O)(=O)O", "cid": 39483, "name": "Compound_39483", "mw": 913.73 }, { "smiles": "C=CC(=O)OCCOC1=CC=CC=C1", "cid": 39485, "name": "Compound_39485", "mw": 192.21 }, { "smiles": "CCCCCCCCCCCC(=O)N1CC1", "cid": 39486, "name": "Compound_39486", "mw": 225.38 }, { "smiles": "C1CCC2=C(C1)C3=C(O2)C=C[NH+]=C3.[Cl-]", "cid": 39489, "name": "Compound_39489", "mw": 209.68 }, { "smiles": "C1CCC2=C(C1)C3=C(O2)C=CN=C3", "cid": 39490, "name": "Compound_39490", "mw": 173.22 }, { "smiles": "C1=CC=C(C=C1)N(CCO)N", "cid": 39491, "name": "Compound_39491", "mw": 152.2 }, { "smiles": "COC1=CC=C(C=C1)C=C2C(=O)NC(=O)NC2=O", "cid": 39492, "name": "Compound_39492", "mw": 246.22 }, { "smiles": "CC1=[N+](ON=C1[N+](=O)[O-])[O-]", "cid": 39493, "name": "Compound_39493", "mw": 145.07 }, { "smiles": "CC(CC1=CC=CC=C1)[NH2+]CCN2CON=C2C3=CC=CC=C3.[Cl-]", "cid": 39494, "name": "Compound_39494", "mw": 345.87 }, { "smiles": "CC(CC1=CC=CC=C1)NCCN2CON=C2C3=CC=CC=C3", "cid": 39495, "name": "Compound_39495", "mw": 309.41 }, { "smiles": "COC1=C(C(=C2CC(CCCC2=C1)N)O)OC", "cid": 39496, "name": "Compound_39496", "mw": 237.3 }, { "smiles": "C1=CC(=CC=C1C#N)S(=O)(=O)Cl", "cid": 39497, "name": "Compound_39497", "mw": 201.63 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)N[N+](=O)[O-]", "cid": 39498, "name": "Compound_39498", "mw": 196.25 }, { "smiles": "CCCCCCC(C)C(C)(C)CC", "cid": 39499, "name": "Compound_39499", "mw": 184.37 }, { "smiles": "CCCCCC(C)C(C)C1=CC2=C(C3=C(CCN(C3)CC#C)C(O2)(C)C)C(=C1)OC(=O)CCCN4CCCCC4.Cl", "cid": 39502, "name": "Compound_39502", "mw": 585.27 }, { "smiles": "CCCCCC(C)C(C)C1=CC2=C(C3=C(CCN(C3)CC#C)C(O2)(C)C)C(=C1)OC(=O)CCCN4CCCCC4", "cid": 39503, "name": "Compound_39503", "mw": 548.81 }, { "smiles": "CC(C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC=CC=C3)O)O", "cid": 39504, "name": "Compound_39504", "mw": 356.47 }, { "smiles": "CN=CC1=C(C=CC(=C1)Cl)O", "cid": 39505, "name": "Compound_39505", "mw": 169.61 }, { "smiles": "C1=CC=C(C(=C1)OC2=CC(=C(C=C2)Br)Br)Br", "cid": 39506, "name": "Compound_39506", "mw": 406.9 }, { "smiles": "CCC(=O)[C@]1([C@@H](CC2[C@@]1(C[C@@H](C3C2CCC4=CC(=O)C=C[C@]34C)O)C)C)C", "cid": 39507, "name": "Compound_39507", "mw": 370.53 }, { "smiles": "CCOC(=O)CC1=CC2=C(C=C1)SC(=N2)C3=CC=CC=C3", "cid": 39508, "name": "Compound_39508", "mw": 297.38 }, { "smiles": "CCOC(=O)CC1=CC2=C(C=C1)SC(=N2)C3=CC=C(C=C3)OC", "cid": 39509, "name": "Compound_39509", "mw": 327.41 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)SC(=N2)C3=CC=C(C=C3)C(=O)N", "cid": 39510, "name": "Compound_39510", "mw": 296.35 }, { "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)C.CCOS(=O)(=O)[O-]", "cid": 39511, "name": "Compound_39511", "mw": 409.68 }, { "smiles": "CCCCCCCCCCCCCC(=O)C1=CC(=C2C(=C(OC2=C1OC)C)C)OC", "cid": 39512, "name": "Compound_39512", "mw": 416.6 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)C1=CC(=C2C(=C(OC2=C1OC)C)C)OC", "cid": 39513, "name": "Compound_39513", "mw": 444.66 }, { "smiles": "CC1=C(OC2=C(C(=CC(=C12)OC)C(=O)C3=CC=CC=C3OC)OC)C", "cid": 39514, "name": "Compound_39514", "mw": 340.38 }, { "smiles": "CCCCCCCCCC(=O)C1=CC(=C2C(=C(OC2=C1O)C)C)O", "cid": 39515, "name": "Compound_39515", "mw": 332.44 }, { "smiles": "CC1=C(OC2=C(C(=CC(=C12)OC)[NH3+])OC)C.[Cl-]", "cid": 39517, "name": "Compound_39517", "mw": 257.72 }, { "smiles": "CC1=C(OC2=C(C(=CC(=C12)OC)N)OC)C", "cid": 39518, "name": "Compound_39518", "mw": 221.26 }, { "smiles": "C(CC[NH2+]CCC[NH3+])C[NH3+].C(CC[NH2+]CCC[NH3+])C[NH3+].OP(=O)([O-])[O-].OP(=O)([O-])[O-].OP(=O)([O-])[O-]", "cid": 39519, "name": "Compound_39519", "mw": 584.48 }, { "smiles": "C1C2CNCC1C3=CC=CC(=O)[NH+]3C2.[N+](=O)([O-])[O-]", "cid": 39520, "name": "Compound_39520", "mw": 253.26 }, { "smiles": "CC(=NC1=CC=C(C=C1)NC(=O)COC)N(C)C", "cid": 39521, "name": "Compound_39521", "mw": 249.31 }, { "smiles": "CC(C)CCC1=CN=C(C=C1)C(=O)O", "cid": 39522, "name": "Compound_39522", "mw": 193.25 }, { "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NCCC(=O)O)I)C(=O)NC)I", "cid": 39523, "name": "Compound_39523", "mw": 684.99 }, { "smiles": "CC(C)(C)C(C=CC1=CC2=C(C=C1)OCO2)O", "cid": 39524, "name": "Compound_39524", "mw": 234.29 }, { "smiles": "C1CC2CN(CCN2C1)CCC(=O)N3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl.Cl.Cl", "cid": 39525, "name": "Compound_39525", "mw": 486.9 }, { "smiles": "C1CC2CN(CCN2C1)CCC(=O)N3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl", "cid": 39526, "name": "Compound_39526", "mw": 413.97 }, { "smiles": "C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Cd+2]", "cid": 39527, "name": "Compound_39527", "mw": 301.53 }, { "smiles": "C1CC(C(=O)NC1)N2C(=O)C3=CC=CC=C3S2(=O)=O", "cid": 39528, "name": "Compound_39528", "mw": 280.31 }, { "smiles": "CC(C)[NH2+][C@H]1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", "cid": 39529, "name": "Compound_39529", "mw": 290.23 }, { "smiles": "CC(C)N[C@H]1CCCC2=C(C=CC(=C12)Cl)OC", "cid": 39530, "name": "Compound_39530", "mw": 253.77 }, { "smiles": "COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3=CC=CC=[NH+]3.[Cl-]", "cid": 39531, "name": "Compound_39531", "mw": 369.85 }, { "smiles": "COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3=CC=CC=N3", "cid": 39532, "name": "Compound_39532", "mw": 333.39 }, { "smiles": "CCOC=CC#CC(C)(C)O", "cid": 39533, "name": "Compound_39533", "mw": 154.21 }, { "smiles": "CC1(C(=CC=COC)OC(O1)(C)C)C", "cid": 39534, "name": "Compound_39534", "mw": 198.26 }, { "smiles": "C1COCCN1CCNC(=O)COC2=CC=CC=C2", "cid": 39535, "name": "Compound_39535", "mw": 264.32 }, { "smiles": "CCC(=O)C1=CC(=C2C(=C(OC2=C1O)C)C)O", "cid": 39536, "name": "Compound_39536", "mw": 234.25 }, { "smiles": "CC1=C(NC=C1)C.CC1=CC(=CN1)C", "cid": 39537, "name": "Compound_39537", "mw": 190.29 }, { "smiles": "CC1=C(NC=C1)C", "cid": 39538, "name": "Compound_39538", "mw": 95.14 }, { "smiles": "CC1=CC(=CN1)C", "cid": 39539, "name": "Compound_39539", "mw": 95.14 }, { "smiles": "CC1=CC2CCC(C2)C1=C", "cid": 39540, "name": "Compound_39540", "mw": 134.22 }, { "smiles": "C=C1CC2CCC(C2)C1=C", "cid": 39541, "name": "Compound_39541", "mw": 134.22 }, { "smiles": "CCCCCC(C)(CCCCC)C#N", "cid": 39542, "name": "Compound_39542", "mw": 195.35 }, { "smiles": "C1CC[NH+](CC1)CC(=O)N2CCOC3=CC=CC=C32.[Cl-]", "cid": 39543, "name": "Compound_39543", "mw": 296.8 }, { "smiles": "C1CCN(CC1)CC(=O)N2CCOC3=CC=CC=C32", "cid": 39544, "name": "Compound_39544", "mw": 260.34 }, { "smiles": "CCN(CC)CC#CCC1(C(C2CCC1(C2)C)(C)C)O", "cid": 39545, "name": "Compound_39545", "mw": 277.45 }, { "smiles": "CC1(C2CCC(C2)(C1(CC#CCN3CCCCC3)O)C)C", "cid": 39546, "name": "Compound_39546", "mw": 289.46 }, { "smiles": "CCN(CC)CC#CCC1(CC2CCC1(C2(C)C)C)O", "cid": 39547, "name": "Compound_39547", "mw": 277.45 }, { "smiles": "CC1(C2CCC1(C(C2)(CC#CCN3CCCCC3)O)C)C", "cid": 39548, "name": "Compound_39548", "mw": 289.46 }, { "smiles": "CC1(C2CCC1(C(C2)(CC#CCN3CCCC3)O)C)C", "cid": 39549, "name": "Compound_39549", "mw": 275.44 }, { "smiles": "CCN(CC)CC#CCN1C(=O)C2CCC(C1=O)(C2(C)C)C", "cid": 39550, "name": "Compound_39550", "mw": 304.43 }, { "smiles": "CC1(C2CCC1(C(=O)N(C2=O)CC#CCN3CCCC3)C)C", "cid": 39551, "name": "Compound_39551", "mw": 302.42 }, { "smiles": "CC1(C2CCC1(C(=O)N(C2=O)CC#CCN3CCCCC3)C)C", "cid": 39552, "name": "Compound_39552", "mw": 316.45 }, { "smiles": "CC1(C2CCC1(CN(C2)CC#CCN3CCCC3)C)C", "cid": 39553, "name": "Compound_39553", "mw": 274.45 }, { "smiles": "CC1(C2CCC1(CN(C2)CC#CCN3CCCCC3)C)C", "cid": 39554, "name": "Compound_39554", "mw": 288.48 }, { "smiles": "CCC(=CC(=O)C(C)C)CC", "cid": 39555, "name": "Compound_39555", "mw": 154.25 }, { "smiles": "CN(C1=CC=CC=C1)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 39556, "name": "Compound_39556", "mw": 272.26 }, { "smiles": "CC(C)OC(=O)NC1=CC2=C(C=C1)N(C(=N2)C3=CSC=N3)N", "cid": 39557, "name": "Compound_39557", "mw": 317.37 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2CCl)C=CC5=CC=CC(=C54)C=C3", "cid": 39558, "name": "Compound_39558", "mw": 300.79 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2CBr)C=CC5=CC=CC(=C54)C=C3", "cid": 39559, "name": "Compound_39559", "mw": 345.24 }, { "smiles": "CCOC(C1=CC=C(C=C1)C)C(=NO)N", "cid": 39560, "name": "Compound_39560", "mw": 208.26 }, { "smiles": "CCOC(C1=CC=C(C=C1)Cl)C(=NO)N", "cid": 39561, "name": "Compound_39561", "mw": 228.68 }, { "smiles": "C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)O", "cid": 39562, "name": "Compound_39562", "mw": 321.16 }, { "smiles": "CC(=C)C(C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-])N2C3C(C2=O)N=C(S3)CC4=CC=CC=C4", "cid": 39563, "name": "Compound_39563", "mw": 451.5 }, { "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)F)OCO4.[Cl-]", "cid": 39564, "name": "Compound_39564", "mw": 388.83 }, { "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)F)OCO4", "cid": 39565, "name": "Compound_39565", "mw": 352.37 }, { "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC(=CC=C5)F)OCO4.[Cl-]", "cid": 39566, "name": "Compound_39566", "mw": 388.83 }, { "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC(=CC=C5)F)OCO4", "cid": 39567, "name": "Compound_39567", "mw": 352.37 }, { "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)Cl)OCO4.[Cl-]", "cid": 39568, "name": "Compound_39568", "mw": 405.28 }, { "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)Cl)OCO4", "cid": 39569, "name": "Compound_39569", "mw": 368.82 }, { "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC(=CC=C5)Cl)OCO4.[Cl-]", "cid": 39570, "name": "Compound_39570", "mw": 405.28 }, { "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC(=CC=C5)Cl)OCO4", "cid": 39571, "name": "Compound_39571", "mw": 368.82 }, { "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)Br)OCO4.[Cl-]", "cid": 39572, "name": "Compound_39572", "mw": 449.73 }, { "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)Br)OCO4", "cid": 39573, "name": "Compound_39573", "mw": 413.27 }, { "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC(=CC=C5)Br)OCO4.[Cl-]", "cid": 39574, "name": "Compound_39574", "mw": 449.73 }, { "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC(=CC=C5)Br)OCO4", "cid": 39575, "name": "Compound_39575", "mw": 413.27 }, { "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=CC=C5)OCO4.[Cl-]", "cid": 39576, "name": "Compound_39576", "mw": 370.84 }, { "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=CC=C5)OCO4", "cid": 39577, "name": "Compound_39577", "mw": 334.38 }, { "smiles": "CC1=CC=C(C=C1)C(=O)N2C3=C(C[NH+](CC3)C)C4=CC5=C(C=C42)OCO5.[Cl-]", "cid": 39578, "name": "Compound_39578", "mw": 384.86 }, { "smiles": "CC1=CC=C(C=C1)C(=O)N2C3=C(CN(CC3)C)C4=CC5=C(C=C42)OCO5", "cid": 39579, "name": "Compound_39579", "mw": 348.4 }, { "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)OC)OCO4.[Cl-]", "cid": 39580, "name": "Compound_39580", "mw": 400.86 }, { "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)OC)OCO4", "cid": 39581, "name": "Compound_39581", "mw": 364.4 }, { "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=CS5)OCO4.[Cl-]", "cid": 39582, "name": "Compound_39582", "mw": 376.87 }, { "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=CS5)OCO4", "cid": 39583, "name": "Compound_39583", "mw": 340.4 }, { "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)CC5CCCC5)OCO4.[Cl-]", "cid": 39584, "name": "Compound_39584", "mw": 376.88 }, { "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)CC5CCCC5)OCO4", "cid": 39585, "name": "Compound_39585", "mw": 340.42 }, { "smiles": "COCCN(CCCl)CC1=CC=CC=C1", "cid": 39586, "name": "Compound_39586", "mw": 227.74 }, { "smiles": "CCN(CC)C(=O)N(CC)N=O", "cid": 39587, "name": "Compound_39587", "mw": 173.22 }, { "smiles": "CCN(C(=O)N(C)C)N=O", "cid": 39588, "name": "Compound_39588", "mw": 145.16 }, { "smiles": "CCN(CC)C(=O)N(C)N=O", "cid": 39589, "name": "Compound_39589", "mw": 159.19 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[NH+](C)CCCCCBr.[Br-]", "cid": 39590, "name": "Compound_39590", "mw": 422.2 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN(C)CCCCCBr", "cid": 39591, "name": "Compound_39591", "mw": 341.29 }, { "smiles": "CC[NH+](C)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", "cid": 39592, "name": "Compound_39592", "mw": 256.78 }, { "smiles": "CCN(C)CC(=O)NC1=C(C=CC=C1C)C", "cid": 39593, "name": "Compound_39593", "mw": 220.32 }, { "smiles": "CCC[NH+](C)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", "cid": 39594, "name": "Compound_39594", "mw": 270.8 }, { "smiles": "CCCN(C)CC(=O)NC1=C(C=CC=C1C)C", "cid": 39595, "name": "Compound_39595", "mw": 234.34 }, { "smiles": "CC1C2=C(CC3N1CCN(C3)CCC(=O)C)C4=CC=CC=C4N2", "cid": 39596, "name": "Compound_39596", "mw": 311.43 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CN2CCOCC2)C3=CC=CC=C3.Cl", "cid": 39597, "name": "Compound_39597", "mw": 367.83 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CN2CCOCC2)C3=CC=CC=C3", "cid": 39598, "name": "Compound_39598", "mw": 331.37 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CSC(=N)N)CSC(=N)N)C2=CC=CC=C2.Br.Br", "cid": 39599, "name": "Compound_39599", "mw": 570.33 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CSC(=N)N)CSC(=N)N)C2=CC=CC=C2", "cid": 39600, "name": "Compound_39600", "mw": 408.51 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CSC(=N)N)C)C2=CC=CC=C2.Br", "cid": 39601, "name": "Compound_39601", "mw": 415.31 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CSC(=N)N)C)C2=CC=CC=C2", "cid": 39602, "name": "Compound_39602", "mw": 334.4 }, { "smiles": "C[NH+](C)CCOC(=O)C1=CC=CC2=CC=CC=C21.[Cl-]", "cid": 39603, "name": "Compound_39603", "mw": 279.77 }, { "smiles": "CN(C)CCOC(=O)C1=CC=CC2=CC=CC=C21", "cid": 39604, "name": "Compound_39604", "mw": 243.31 }, { "smiles": "CC=C(CO)O", "cid": 39605, "name": "Compound_39605", "mw": 88.11 }, { "smiles": "COC=[O+]C.F[P-](F)(F)(F)(F)F", "cid": 39606, "name": "Compound_39606", "mw": 220.05 }, { "smiles": "CC1C(OCC[NH+]1CC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C4=CC=CC=C4.[Cl-]", "cid": 39608, "name": "Compound_39608", "mw": 413.95 }, { "smiles": "CC1C(OCCN1CC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C4=CC=CC=C4", "cid": 39609, "name": "Compound_39609", "mw": 377.49 }, { "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC(=CC=C4)F)OCO3)CC(=O)O", "cid": 39610, "name": "Compound_39610", "mw": 355.32 }, { "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC(=CC=C4)Cl)OCO3)CC(=O)O", "cid": 39611, "name": "Compound_39611", "mw": 371.78 }, { "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=C(C=C4)Br)OCO3)CC(=O)O", "cid": 39612, "name": "Compound_39612", "mw": 416.23 }, { "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC(=CC=C4)Br)OCO3)CC(=O)O", "cid": 39613, "name": "Compound_39613", "mw": 416.23 }, { "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=CC=C4)OCO3)CC(=O)O", "cid": 39614, "name": "Compound_39614", "mw": 337.33 }, { "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=C(C=C4)OC)OCO3)CC(=O)O", "cid": 39615, "name": "Compound_39615", "mw": 367.36 }, { "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC(=C(C(=C4)OC)OC)OC)OCO3)CC(=O)O", "cid": 39616, "name": "Compound_39616", "mw": 427.41 }, { "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=C(O4)Br)OCO3)CC(=O)O", "cid": 39617, "name": "Compound_39617", "mw": 406.19 }, { "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=CS4)OCO3)CC(=O)O", "cid": 39618, "name": "Compound_39618", "mw": 343.36 }, { "smiles": "CC1OC2=C(O1)C=C3C(=C2)C(=CN3C(=O)C)CC(=O)O", "cid": 39619, "name": "Compound_39619", "mw": 275.26 }, { "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)CCCCl)OCO3)CC(=O)O", "cid": 39620, "name": "Compound_39620", "mw": 337.76 }, { "smiles": "C1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)F)OCO4", "cid": 39621, "name": "Compound_39621", "mw": 337.35 }, { "smiles": "C1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC(=CC=C5)F)OCO4", "cid": 39622, "name": "Compound_39622", "mw": 337.35 }, { "smiles": "C1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)Cl)OCO4", "cid": 39623, "name": "Compound_39623", "mw": 353.81 }, { "smiles": "C1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC(=CC=C5)Cl)OCO4", "cid": 39624, "name": "Compound_39624", "mw": 353.81 }, { "smiles": "C1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)Br)OCO4", "cid": 39625, "name": "Compound_39625", "mw": 398.26 }, { "smiles": "C1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=CC=C5)OCO4", "cid": 39626, "name": "Compound_39626", "mw": 319.36 }, { "smiles": "CC1=CC=C(C=C1)C(=O)N2C3=C(CCCC3)C4=CC5=C(C=C42)OCO5", "cid": 39627, "name": "Compound_39627", "mw": 333.39 }, { "smiles": "COC1=CC=C(C=C1)C(=O)N2C3=C(CCCC3)C4=CC5=C(C=C42)OCO5", "cid": 39628, "name": "Compound_39628", "mw": 349.39 }, { "smiles": "C1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=CS5)OCO4", "cid": 39629, "name": "Compound_39629", "mw": 325.39 }, { "smiles": "C1CCC(C1)CC(=O)N2C3=C(CCCC3)C4=CC5=C(C=C42)OCO5", "cid": 39630, "name": "Compound_39630", "mw": 325.41 }, { "smiles": "C1CCC2=C(C(C1)C(=O)C3=CC=C(C=C3)F)C4=CC5=C(C=C4N2)OCO5", "cid": 39631, "name": "Compound_39631", "mw": 351.38 }, { "smiles": "C1CCC2=C(C(C1)C(=O)C3=CC(=CC=C3)F)C4=CC5=C(C=C4N2)OCO5", "cid": 39632, "name": "Compound_39632", "mw": 351.38 }, { "smiles": "C1CCC2=C(C(C1)C(=O)C3=CC=C(C=C3)Cl)C4=CC5=C(C=C4N2)OCO5", "cid": 39633, "name": "Compound_39633", "mw": 367.83 }, { "smiles": "C1CCC2=C(C(C1)C(=O)C3=CC(=CC=C3)Cl)C4=CC5=C(C=C4N2)OCO5", "cid": 39634, "name": "Compound_39634", "mw": 367.83 }, { "smiles": "C1CCC2=C(C(C1)C(=O)C3=CC=C(C=C3)Br)C4=CC5=C(C=C4N2)OCO5", "cid": 39635, "name": "Compound_39635", "mw": 412.28 }, { "smiles": "C1CCC2=C(C(C1)C(=O)C3=CC(=CC=C3)Br)C4=CC5=C(C=C4N2)OCO5", "cid": 39636, "name": "Compound_39636", "mw": 412.28 }, { "smiles": "C1CCC2=C(C(C1)C(=O)C3=CC=CC=C3)C4=CC5=C(C=C4N2)OCO5", "cid": 39637, "name": "Compound_39637", "mw": 333.39 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C2CCCCC3=C2C4=CC5=C(C=C4N3)OCO5", "cid": 39638, "name": "Compound_39638", "mw": 347.41 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C2CCCCC3=C2C4=CC5=C(C=C4N3)OCO5", "cid": 39639, "name": "Compound_39639", "mw": 363.41 }, { "smiles": "C1CCC2=C(C(C1)C(=O)C3=CC=CS3)C4=CC5=C(C=C4N2)OCO5", "cid": 39640, "name": "Compound_39640", "mw": 339.42 }, { "smiles": "C1CCC(C1)CC(=O)C2CCCCC3=C2C4=CC5=C(C=C4N3)OCO5", "cid": 39641, "name": "Compound_39641", "mw": 339.44 }, { "smiles": "CN(C)CCNC(=O)C1=CC=CC2=CC=CC=C21", "cid": 39642, "name": "Compound_39642", "mw": 242.32 }, { "smiles": "CC(C)NCCNC(=O)C1=CC=CC2=CC=CC=C21", "cid": 39643, "name": "Compound_39643", "mw": 256.35 }, { "smiles": "CCCCN(CCN(C)C)C(=O)C1=CC=CC2=CC=CC=C21", "cid": 39644, "name": "Compound_39644", "mw": 298.43 }, { "smiles": "CCN(CC)CCN(C1=CC=CC=C1)C(=O)C2=CC=CC3=CC=CC=C32", "cid": 39645, "name": "Compound_39645", "mw": 346.47 }, { "smiles": "CCCCN(CCN(CC)CC)C(=O)C1=CC=CC2=C1C=CC(=C2)Cl", "cid": 39646, "name": "Compound_39646", "mw": 360.93 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC2=CC=CC=C2C=C1", "cid": 39647, "name": "Compound_39647", "mw": 270.38 }, { "smiles": "CCCCN(CCN(CC)CC)C(=O)C1=CC2=CC=CC=C2C=C1", "cid": 39648, "name": "Compound_39648", "mw": 326.48 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC2=CC=CC=C2O1", "cid": 39649, "name": "Compound_39649", "mw": 260.34 }, { "smiles": "CCCCN(CCN(CC)CC)C(=O)C1=CC2=CC=CC=C2O1", "cid": 39650, "name": "Compound_39650", "mw": 316.45 }, { "smiles": "CN(C)CCNC(=O)C1CC2=CC=CC=C2CN1", "cid": 39651, "name": "Compound_39651", "mw": 247.34 }, { "smiles": "C1COCCN1CCNC(=O)C2=CC=CC3=C2C=CC(=C3)Cl", "cid": 39652, "name": "Compound_39652", "mw": 318.8 }, { "smiles": "CN(C)CCOC(=O)C1C2=CC=CC=C2CCN1", "cid": 39653, "name": "Compound_39653", "mw": 248.33 }, { "smiles": "C1=CC(=CC=C1C(=[NH2+])N)OCCCCCOC2=CC=C(C=C2)C(=[NH2+])N.[Cl-].[Cl-]", "cid": 39654, "name": "Compound_39654", "mw": 413.35 }, { "smiles": "CC1CSCS1", "cid": 39655, "name": "Compound_39655", "mw": 120.24 }, { "smiles": "COC1=C(C=CC(=C1Cl)Cl)Cl", "cid": 39656, "name": "Compound_39656", "mw": 211.47 }, { "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)F)OCC[NH3+])F.[Cl-]", "cid": 39657, "name": "Compound_39657", "mw": 299.75 }, { "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)F)OCCN)F", "cid": 39658, "name": "Compound_39658", "mw": 263.29 }, { "smiles": "CC(=C[C@H]1[C@H](C1(C)C)C(=O)OCC2=CC=C(O2)CC3=CC=CC=C3)C", "cid": 39659, "name": "Compound_39659", "mw": 338.45 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)CC(=O)OC", "cid": 39660, "name": "Compound_39660", "mw": 228.27 }, { "smiles": "CC1=CN=NS1", "cid": 39661, "name": "Compound_39661", "mw": 100.15 }, { "smiles": "CC1(CC(=C2COC(=O)C2=O)NN1C3=CC=CC=C3)C", "cid": 39662, "name": "Compound_39662", "mw": 272.3 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH3+].[Cl-]", "cid": 39663, "name": "Compound_39663", "mw": 235.11 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CN", "cid": 39664, "name": "Compound_39664", "mw": 198.65 }, { "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)CC4CCCC4)OCO3)CC(=O)O", "cid": 39665, "name": "Compound_39665", "mw": 343.38 }, { "smiles": "CCOC1(C2=CC=CC=C2N(C1=O)CCCN3CCOCC3)C4=CC=CC=C4", "cid": 39667, "name": "Compound_39667", "mw": 380.49 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)C2=CC(=C(C(=C2)C)O)C(=O)O", "cid": 39668, "name": "Compound_39668", "mw": 298.34 }, { "smiles": "CC1=CC(=CC(=C1O)C(=O)O)C(=O)CC2=CC=C(C=C2)F", "cid": 39669, "name": "Compound_39669", "mw": 288.27 }, { "smiles": "C1=C(NC=N1)CC(C(=O)O)(N)F", "cid": 39670, "name": "Compound_39670", "mw": 173.15 }, { "smiles": "CCCCNN=CC1=CC2=C(C=C1)N(C3=CC=CC=C32)C", "cid": 39671, "name": "Compound_39671", "mw": 279.39 }, { "smiles": "CN1C2=C(C=C(C=C2)C=NNC3=CC=C(C=C3)Br)C4=CC=CC=C41", "cid": 39674, "name": "Compound_39674", "mw": 378.27 }, { "smiles": "CC(=O)CCCC(C)(C)C(=O)CCC(=O)C", "cid": 39675, "name": "Compound_39675", "mw": 226.32 }, { "smiles": "CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C", "cid": 39676, "name": "Compound_39676", "mw": 286.11 }, { "smiles": "CC1=C2C(=NC(=NN2C(=N1)N)N)C", "cid": 39677, "name": "Compound_39677", "mw": 178.2 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SC3=CC=C(C=C3)OC)C", "cid": 39678, "name": "Compound_39678", "mw": 359.45 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSC3=CC4=C(C=C3)OCO4)C", "cid": 39679, "name": "Compound_39679", "mw": 373.43 }, { "smiles": "C1=CC=C(C=C1)C2=NSC=N2", "cid": 39680, "name": "Compound_39680", "mw": 162.22 }, { "smiles": "CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C", "cid": 39681, "name": "Compound_39681", "mw": 290.41 }, { "smiles": "CNC1=C(C(=O)OC2=CC=CC=C21)[N+](=O)[O-]", "cid": 39682, "name": "Compound_39682", "mw": 220.18 }, { "smiles": "CCCCNC1=C(C(=O)OC2=CC=CC=C21)[N+](=O)[O-]", "cid": 39683, "name": "Compound_39683", "mw": 262.26 }, { "smiles": "C1=CC=C(C=C1)CNC2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]", "cid": 39684, "name": "Compound_39684", "mw": 296.28 }, { "smiles": "C1=CC=C(C=C1)NC2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]", "cid": 39685, "name": "Compound_39685", "mw": 282.25 }, { "smiles": "CCN(CC)C1=C(C(=O)OC2=CC=CC=C21)[N+](=O)[O-]", "cid": 39686, "name": "Compound_39686", "mw": 262.26 }, { "smiles": "CCCN(CCC)C1=C(C(=O)OC2=CC=CC=C21)[N+](=O)[O-]", "cid": 39687, "name": "Compound_39687", "mw": 290.32 }, { "smiles": "C1COCCN1C2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]", "cid": 39688, "name": "Compound_39688", "mw": 276.25 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)N=C2CCCN2C", "cid": 39689, "name": "Compound_39689", "mw": 245.33 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SC3=CC=CC=C3)C", "cid": 39690, "name": "Compound_39690", "mw": 329.42 }, { "smiles": "CC1=CC=C(C=C1)SN(C)C(=O)OC2=CC=CC3=C2OC(C3)(C)C", "cid": 39691, "name": "Compound_39691", "mw": 343.45 }, { "smiles": "CC1=CC(=CC=C1)SN(C)C(=O)OC2=CC=CC3=C2OC(C3)(C)C", "cid": 39692, "name": "Compound_39692", "mw": 343.45 }, { "smiles": "CC1=CC(=C(C=C1)SCNC(=O)OC2=CC=CC3=C2OC(C3)(C)C)C", "cid": 39693, "name": "Compound_39693", "mw": 357.48 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSC3=CC=C(C=C3)C(C)(C)C)C", "cid": 39694, "name": "Compound_39694", "mw": 385.53 }, { "smiles": "CC1=C(C=CC(=C1)C(C)(C)C)SCNC(=O)OC2=CC=CC3=C2OC(C3)(C)C", "cid": 39695, "name": "Compound_39695", "mw": 399.56 }, { "smiles": "CC(C)C1=CC=CC=C1SN(C)C(=O)OC2=CC=CC3=C2OC(C3)(C)C", "cid": 39696, "name": "Compound_39696", "mw": 371.5 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSC3=CC=C(C=C3)Cl)C", "cid": 39697, "name": "Compound_39697", "mw": 363.87 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSC3=CC=C(C=C3)Br)C", "cid": 39698, "name": "Compound_39698", "mw": 408.32 }, { "smiles": "CC1=C(C=CC(=C1)Br)SCNC(=O)OC2=CC=CC3=C2OC(C3)(C)C", "cid": 39699, "name": "Compound_39699", "mw": 422.34 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SC3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)C", "cid": 39700, "name": "Compound_39700", "mw": 501.65 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSC3=CC=C(C=C3)C#N)C", "cid": 39701, "name": "Compound_39701", "mw": 354.43 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SC3=CC4=CC=CC=C4C=C3)C", "cid": 39702, "name": "Compound_39702", "mw": 379.48 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSC3=NC4=CC=CC=C4S3)C", "cid": 39703, "name": "Compound_39703", "mw": 386.5 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SC)C", "cid": 39704, "name": "Compound_39704", "mw": 267.35 }, { "smiles": "CCSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 39705, "name": "Compound_39705", "mw": 281.38 }, { "smiles": "CC(C)OC1=CC=CC=C1OC(=O)N(C)SC2=CC=CC=C2", "cid": 39706, "name": "Compound_39706", "mw": 317.41 }, { "smiles": "CC1=CC=C(C=C1)SN(C)C(=O)OC2=CC=CC=C2OC(C)C", "cid": 39707, "name": "Compound_39707", "mw": 331.44 }, { "smiles": "CC1=CC(=CC=C1)SN(C)C(=O)OC2=CC=CC=C2OC(C)C", "cid": 39708, "name": "Compound_39708", "mw": 331.44 }, { "smiles": "CC1=CC=CC=C1SN(C)C(=O)OC2=CC=CC=C2OC(C)C", "cid": 39709, "name": "Compound_39709", "mw": 331.44 }, { "smiles": "CC1=CC(=C(C=C1)SCNC(=O)OC2=CC=CC=C2OC(C)C)C", "cid": 39710, "name": "Compound_39710", "mw": 345.46 }, { "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NCSC2=CC=C(C=C2)C(C)(C)C", "cid": 39712, "name": "Compound_39712", "mw": 373.52 }, { "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NCSC2=CC=C(C=C2)Br", "cid": 39713, "name": "Compound_39713", "mw": 396.31 }, { "smiles": "CC(C)OC1=CC=CC=C1OC(=O)N(C)SC", "cid": 39715, "name": "Compound_39715", "mw": 255.34 }, { "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)N(C)SC2=CC=CC=C2", "cid": 39716, "name": "Compound_39716", "mw": 301.41 }, { "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)NCSC2=CC=C(C=C2)C(C)(C)C", "cid": 39717, "name": "Compound_39717", "mw": 357.52 }, { "smiles": "C1=CC(=C(C2=C1C(=CN2)CCN)O)O", "cid": 39719, "name": "Compound_39719", "mw": 192.22 }, { "smiles": "CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC1=CC=C(C=C1)Cl.[Br-].[Br-]", "cid": 39720, "name": "Compound_39720", "mw": 683.14 }, { "smiles": "CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl", "cid": 39722, "name": "Compound_39722", "mw": 255.74 }, { "smiles": "CC1=CC=CC=C1N(CCOC)C(=O)CCl", "cid": 39723, "name": "Compound_39723", "mw": 241.72 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)OCC)N", "cid": 39724, "name": "Compound_39724", "mw": 299.37 }, { "smiles": "C1=CC=C2C(=C1)OC3=CC(=C(C=C3O2)Br)Br", "cid": 39725, "name": "Compound_39725", "mw": 341.99 }, { "smiles": "C1=CC=C2C(=C1)OC3=CC(=C(C=C3O2)F)F", "cid": 39726, "name": "Compound_39726", "mw": 220.17 }, { "smiles": "C1=CC=C2C(=C1)OC3=C(O2)C(=CC(=C3)Cl)Cl", "cid": 39727, "name": "Compound_39727", "mw": 253.08 }, { "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Br)Br", "cid": 39728, "name": "Compound_39728", "mw": 410.88 }, { "smiles": "C1=C2C(=CC(=C1Br)Br)OC3=CC(=C(C=C3O2)Br)Br", "cid": 39729, "name": "Compound_39729", "mw": 499.78 }, { "smiles": "C1=C2C(=CC(=C1F)F)OC3=CC(=C(C=C3O2)Cl)Cl", "cid": 39730, "name": "Compound_39730", "mw": 289.06 }, { "smiles": "C1=C2C(=CC(=C1F)F)OC3=CC(=C(C=C3O2)Br)Br", "cid": 39731, "name": "Compound_39731", "mw": 377.97 }, { "smiles": "C1=C(C=C(C2=C1OC3=CC(=C(C=C3O2)Cl)Cl)Cl)Cl", "cid": 39732, "name": "Compound_39732", "mw": 321.97 }, { "smiles": "CC(=O)OCC[N+](C)(C)[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]3C2CC[C@]4(C3CC[C@H]4[N+](C)(C)CCOC(=O)C)C)C.[Br-].[Br-]", "cid": 39733, "name": "Compound_39733", "mw": 680.61 }, { "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=CC=CC=C2.[Cl-]", "cid": 39735, "name": "Compound_39735", "mw": 284.79 }, { "smiles": "C1CCN(CC1)CCOC(=O)NC2=CC=CC=C2", "cid": 39736, "name": "Compound_39736", "mw": 248.33 }, { "smiles": "CCC1(CC(=O)OC1)C", "cid": 39737, "name": "Compound_39737", "mw": 128.17 }, { "smiles": "CC1=CC(OC1=O)(C)C", "cid": 39738, "name": "Compound_39738", "mw": 126.15 }, { "smiles": "CN(C)CCC(C#N)C1=CC=CC=C1", "cid": 39739, "name": "Compound_39739", "mw": 188.27 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC=C3Cl", "cid": 39740, "name": "Compound_39740", "mw": 212.68 }, { "smiles": "CCCCCCCCC(=O)OCCCC", "cid": 39742, "name": "Compound_39742", "mw": 214.35 }, { "smiles": "CCOC(=O)CCCCC(=O)CCCl", "cid": 39744, "name": "Compound_39744", "mw": 220.7 }, { "smiles": "C[C@@H]1CC2[C@@H]3C[C@@H](C4=CC(=O)C(=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)Cl)F", "cid": 39745, "name": "Compound_39745", "mw": 444.9 }, { "smiles": "COC1=CC=CC2=C1OC(C2)C[NH2+]CCCC3=CC=CC=C3.[Cl-]", "cid": 39747, "name": "Compound_39747", "mw": 333.86 }, { "smiles": "COC1=CC=CC2=C1OC(C2)CNCCCC3=CC=CC=C3", "cid": 39748, "name": "Compound_39748", "mw": 297.4 }, { "smiles": "CCCC=C(CC)CO", "cid": 39749, "name": "Compound_39749", "mw": 128.22 }, { "smiles": "CCCCCCC(=O)CCC(C)C", "cid": 39750, "name": "Compound_39750", "mw": 184.32 }, { "smiles": "CS(=O)(=O)C1=CC=C(C=C1)C(=O)CN2CCN(CC2)C3=CC=CC=C3.C(=CC(=O)O)C(=O)O", "cid": 39751, "name": "Compound_39751", "mw": 474.54 }, { "smiles": "CS(=O)(=O)C1=CC=C(C=C1)C(=O)CN2CCN(CC2)C3=CC=CC=C3", "cid": 39752, "name": "Compound_39752", "mw": 358.46 }, { "smiles": "CC(C(=O)O)NC(=O)COC1=C(C=C(C=C1)Cl)Cl", "cid": 39753, "name": "Compound_39753", "mw": 292.12 }, { "smiles": "COC1=CC=CC=C1C(=O)[O-].COC1=CC=CC=C1C(=O)[O-].[Cu+2]", "cid": 39754, "name": "Compound_39754", "mw": 365.83 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSCNC(=O)OC3=CC=CC4=C3OC(C4)(C)C)C", "cid": 39755, "name": "Compound_39755", "mw": 472.56 }, { "smiles": "CC(C)CCCC(C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@H](CC[C@@]4(C3CC[C@]12C)C)O", "cid": 39756, "name": "Compound_39756", "mw": 400.65 }, { "smiles": "CCOC(=O)CN1CCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC", "cid": 39758, "name": "Compound_39758", "mw": 392.45 }, { "smiles": "C1=CC=C(C=C1)C2=N[C@H](C(=O)NC3=C2C=C(C=C3)Cl)CC4=CC=C(C=C4)O", "cid": 39759, "name": "Compound_39759", "mw": 376.84 }, { "smiles": "C1=CC=C(C=C1)C2=N[C@H](C(=O)NC3=C2C=C(C=C3)Cl)CC4=CNC5=CC=CC=C54", "cid": 39760, "name": "Compound_39760", "mw": 399.88 }, { "smiles": "CC([C@@H]1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)O", "cid": 39761, "name": "Compound_39761", "mw": 314.77 }, { "smiles": "CC(C)[C@H]1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3", "cid": 39762, "name": "Compound_39762", "mw": 312.8 }, { "smiles": "CC(=O)N=C1C=CC(=O)C=C1", "cid": 39763, "name": "Compound_39763", "mw": 149.15 }, { "smiles": "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-]", "cid": 39764, "name": "Compound_39764", "mw": 637.74 }, { "smiles": "C1=CC(=CC(=C1)I)S(=O)(=O)Cl", "cid": 39766, "name": "Compound_39766", "mw": 302.52 }, { "smiles": "C1=CC=C(C=C1)CCC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)[N+](=O)[O-]", "cid": 39767, "name": "Compound_39767", "mw": 350.35 }, { "smiles": "CCN1C2=C(C=C(C=C2)N)C3=C1C=CC(=C3)N", "cid": 39768, "name": "Compound_39768", "mw": 225.29 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)[As]=O", "cid": 39769, "name": "Compound_39769", "mw": 212.04 }, { "smiles": "CC1=CC=CC=C1SN(C)C(=O)OC2=CC=CC3=C2OC(C3)(C)C", "cid": 39770, "name": "Compound_39770", "mw": 343.45 }, { "smiles": "C1C2=CC=CC=C2C(C3=CC=CC=C3S1)C(=O)N", "cid": 39771, "name": "Compound_39771", "mw": 255.34 }, { "smiles": "C1C2CC3(CC1CC(C2)(C3)Br)CC(=O)NC4=CC=CC=C4C(=O)O", "cid": 39772, "name": "Compound_39772", "mw": 392.29 }, { "smiles": "CC1C(CC2CC1C2(C)C)CC=C", "cid": 39773, "name": "Compound_39773", "mw": 178.32 }, { "smiles": "CC(=CCC(CC[NH+](C)C)(C#N)C1=CC=CC2=CC=CC=C21)C.[Cl-]", "cid": 39774, "name": "Compound_39774", "mw": 342.91 }, { "smiles": "CC(=CCC(CCN(C)C)(C#N)C1=CC=CC2=CC=CC=C21)C", "cid": 39775, "name": "Compound_39775", "mw": 306.45 }, { "smiles": "CC[NH+](C)CCC(CC=C(C)C)(C#N)C1=CC=CC2=CC=CC=C21.[Cl-]", "cid": 39776, "name": "Compound_39776", "mw": 356.94 }, { "smiles": "CCN(C)CCC(CC=C(C)C)(C#N)C1=CC=CC2=CC=CC=C21", "cid": 39777, "name": "Compound_39777", "mw": 320.48 }, { "smiles": "CC[NH+](CC)CCC(CC=C(C)C)(C#N)C1=CC=CC2=CC=CC=C21.[Cl-]", "cid": 39778, "name": "Compound_39778", "mw": 370.97 }, { "smiles": "CCN(CC)CCC(CC=C(C)C)(C#N)C1=CC=CC2=CC=CC=C21", "cid": 39779, "name": "Compound_39779", "mw": 334.51 }, { "smiles": "CC(=CC[NH+](CCC(C)(C#N)C1=CC=CC2=CC=CC=C21)CC=C(C)C)C.[Cl-]", "cid": 39780, "name": "Compound_39780", "mw": 397.01 }, { "smiles": 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39797, "name": "Compound_39797", "mw": 192.23 }, { "smiles": "CC1COP(=O)(O1)N(CCCl)CCCl", "cid": 39798, "name": "Compound_39798", "mw": 262.07 }, { "smiles": "CN1C(=O)C=CS1.CN1C(=O)C=C(S1)Cl.[Cl-].[Cl-].[Cl-].[Cl-].[Ca+2].[Ca+2]", "cid": 39799, "name": "Compound_39799", "mw": 486.73 }, { "smiles": "CN1C(=O)C=CS1", "cid": 39800, "name": "Compound_39800", "mw": 115.16 }, { "smiles": "CC(=O)OCCCCCCCCC=C", "cid": 39801, "name": "Compound_39801", "mw": 198.31 }, { "smiles": "COC1=C(C(=C2CC(CCCC2=C1)NC(=O)OC)O)OC", "cid": 39802, "name": "Compound_39802", "mw": 295.33 }, { "smiles": "CNC1CCCC2=CC(=C(C(=C2C1)O)OC)OC", "cid": 39803, "name": "Compound_39803", "mw": 251.33 }, { "smiles": "COC1=C(C(=C2CC(=NO)CCCC2=C1)OC)OC", "cid": 39804, "name": "Compound_39804", "mw": 265.31 }, { "smiles": "C[NH2+]C1=CC=CC2=C(C1)C(C(C(C2)OC)OC)OC.[Cl-]", "cid": 39805, "name": "Compound_39805", "mw": 301.81 }, { "smiles": "CNC1=CC=CC2=C(C1)C(C(C(C2)OC)OC)OC", "cid": 39806, "name": "Compound_39806", "mw": 265.35 }, { "smiles": "COC1=C(C(=C2CC(CCCC2=C1)NC(=O)OC)OC)OC", "cid": 39807, "name": "Compound_39807", "mw": 309.36 }, { "smiles": "CC1(OC2=CC3=CC=CC=C3C=C2O1)CC(=O)O", "cid": 39809, "name": "Compound_39809", "mw": 244.25 }, { "smiles": "C1=CC=C2C(=C1)OC(O2)(CCC(=O)O)C3=CC=C(C=C3)Cl", "cid": 39810, "name": "Compound_39810", "mw": 304.73 }, { "smiles": "C1COCCN1CCOC(=O)CC2(OC3=CC=CC=C3O2)C4=CC=CC=C4", "cid": 39812, "name": "Compound_39812", "mw": 369.42 }, { "smiles": "CCN(CC)CCNC(=O)CC1(OC2=C(O1)C=C(C=C2)[N+](=O)[O-])C.C(=O)(C(=O)O)O", "cid": 39813, "name": "Compound_39813", "mw": 427.41 }, { "smiles": "CCN(CC)CCNC(=O)CC1(OC2=C(O1)C=C(C=C2)[N+](=O)[O-])C", "cid": 39814, "name": "Compound_39814", "mw": 337.38 }, { "smiles": "CCN(CC)CCOC(=O)CC1(OC2=CC=CC=C2O1)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 39815, "name": "Compound_39815", "mw": 485.49 }, { "smiles": "CCN(CC)CCOC(=O)CC1(OC2=CC=CC=C2O1)C", "cid": 39816, "name": "Compound_39816", "mw": 293.36 }, { "smiles": "CCN(CC)CCOC(=O)CC1(OC2=CC=CC=C2O1)C3=CC=CC=C3", "cid": 39818, "name": "Compound_39818", "mw": 355.43 }, { "smiles": "CCN(CC)CCOCCOC(=O)CC1(OC2=CC=CC=C2O1)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 39819, "name": "Compound_39819", "mw": 591.61 }, { "smiles": "CCN(CC)CCOCCOC(=O)CC1(OC2=CC=CC=C2O1)C3=CC=CC=C3", "cid": 39820, "name": "Compound_39820", "mw": 399.49 }, { "smiles": "C1COCCN1CCOCCOC(=O)CC2(OC3=CC=CC=C3O2)C4=CC=CC=C4.C(=O)(C(=O)O)O", "cid": 39821, "name": "Compound_39821", "mw": 503.5 }, { "smiles": "C1COCCN1CCOCCOC(=O)CC2(OC3=CC=CC=C3O2)C4=CC=CC=C4", "cid": 39822, "name": "Compound_39822", "mw": 413.47 }, { "smiles": "CCN(CC)CCNC(=O)CC1(OC2=CC=CC=C2O1)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 39823, "name": "Compound_39823", "mw": 484.5 }, { "smiles": "CCN(CC)CCNC(=O)CC1(OC2=CC=CC=C2O1)C", "cid": 39824, "name": "Compound_39824", "mw": 292.38 }, { "smiles": "CCN(CC)CCNC(=O)CCC1(OC2=CC=CC=C2O1)C", "cid": 39825, "name": "Compound_39825", "mw": 306.41 }, { "smiles": "CCN(CC)CCNC(=O)CC1(OC2=C(O1)C=C(C=C2)C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 39826, "name": "Compound_39826", "mw": 498.53 }, { "smiles": "CCN(CC)CCNC(=O)CC1(OC2=C(O1)C=C(C=C2)C)C", "cid": 39827, "name": "Compound_39827", "mw": 306.41 }, { "smiles": "CC1=NC2=CC=CC=C2C(=O)N1CCOC(=O)COC3=CC=C(C=C3)Cl", "cid": 39828, "name": "Compound_39828", "mw": 372.81 }, { "smiles": "CC1=NC2=CC=CC=C2C(=O)N1CCOC(=O)C3=CC=NC=C3", "cid": 39829, "name": "Compound_39829", "mw": 309.32 }, { "smiles": "CC1=NC2=CC=CC=C2C(=O)N1CCOC(=O)C3=CN=CC=C3", "cid": 39830, "name": "Compound_39830", "mw": 309.32 }, { "smiles": "CCOC(=O)C=CN1CC1", "cid": 39831, "name": "Compound_39831", "mw": 141.17 }, { "smiles": "C[C@@H]1C=C2CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)C", "cid": 39832, "name": "Compound_39832", "mw": 302.46 }, { "smiles": "CCCCOCN1C(=O)C(C(=O)NC1=O)(CC)C2=CC=CC=C2", "cid": 39833, "name": "Compound_39833", "mw": 318.37 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(=O)N2CO", "cid": 39834, "name": "Compound_39834", "mw": 177.16 }, { "smiles": "C(CC(C(=O)O)(Cl)Cl)C(=O)O", "cid": 39835, "name": "Compound_39835", "mw": 201.0 }, { "smiles": "COC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])N", "cid": 39836, "name": "Compound_39836", "mw": 233.23 }, { "smiles": "C[NH+](C)CCC(C1=CC=C(C=C1)C2=CC=CC=C2)O.[Cl-]", "cid": 39837, "name": "Compound_39837", "mw": 291.82 }, { "smiles": "CN(C)CCC(C1=CC=C(C=C1)C2=CC=CC=C2)O", "cid": 39838, "name": "Compound_39838", "mw": 255.36 }, { "smiles": "CC[NH+](CC)CCC(C1=CC=C(C=C1)C2=CC=CC=C2)O.[Cl-]", "cid": 39839, "name": "Compound_39839", "mw": 319.88 }, { "smiles": "CCN(CC)CCC(C1=CC=C(C=C1)C2=CC=CC=C2)O", "cid": 39840, "name": "Compound_39840", "mw": 283.42 }, { "smiles": "C[NH+](CCC1=CC=CC=C1)CCC(C2=CC=C(C=C2)C3=CC=CC=C3)O.[Cl-]", "cid": 39841, "name": "Compound_39841", "mw": 381.95 }, { "smiles": "CN(CCC1=CC=CC=C1)CCC(C2=CC=C(C=C2)C3=CC=CC=C3)O", "cid": 39842, "name": "Compound_39842", "mw": 345.49 }, { "smiles": 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"smiles": "C1=CC=C(C(=C1)C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)Br", "cid": 39852, "name": "Compound_39852", "mw": 356.2 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)F", "cid": 39853, "name": "Compound_39853", "mw": 295.29 }, { "smiles": "C1=CC(=CC=C1C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)Cl", "cid": 39854, "name": "Compound_39854", "mw": 311.75 }, { "smiles": "CC[NH+](CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC.[Cl-]", "cid": 39855, "name": "Compound_39855", "mw": 364.9 }, { "smiles": "CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3C1(C[C@@H]([C@]4(C3CCC5=CC(=O)C=CC54C)F)O)C)OC6(O2)CCCC6", "cid": 39858, "name": "Compound_39858", "mw": 502.58 }, { "smiles": "CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.OS(=O)(=O)O", "cid": 39859, "name": "Compound_39859", "mw": 576.71 }, { "smiles": "CCCCCCC(C)(C)C1=CC(=C2C3CC(=O)CCC3C(OC2=C1)(C)C)O", "cid": 39860, "name": "Compound_39860", "mw": 372.55 }, { "smiles": "C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)C(CCN)O)O)O[C@H]2[C@@H](C([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N.O.O.OS(=O)(=O)O.OS(=O)(=O)O", "cid": 39862, "name": "Compound_39862", "mw": 787.77 }, { "smiles": "C=CCC(Cl)(Cl)Cl", "cid": 39864, "name": "Compound_39864", "mw": 159.44 }, { "smiles": "C[NH+]1CCC2=C(C1)C=CC=C2NC(=O)C3=CC=CC=C3F.[Cl-]", "cid": 39865, "name": "Compound_39865", "mw": 320.79 }, { "smiles": "CN1CCC2=C(C1)C=CC=C2NC(=O)C3=CC=CC=C3F", "cid": 39866, "name": "Compound_39866", "mw": 284.33 }, { "smiles": "CN(CO)C(=S)S", "cid": 39868, "name": "Compound_39868", "mw": 137.23 }, { "smiles": "CC1(C(=O)N(C(=O)N1)C2=CC=CC=C2Cl)C", "cid": 39869, "name": "Compound_39869", "mw": 238.67 }, { "smiles": "COC1=CC(=CC(=C1)C2=CC=CC=C2)CC(=O)O", "cid": 39870, "name": "Compound_39870", "mw": 242.27 }, { "smiles": "CC(C)C1=CC(=CC(=C1)CC(=O)O)OC", "cid": 39871, "name": "Compound_39871", "mw": 208.26 }, { "smiles": "CCCCOC1=CC(=CC(=C1)CC(=O)O)C", "cid": 39872, "name": "Compound_39872", "mw": 222.28 }, { "smiles": "CC1=CC(=CC(=C1)OCC(C)C)CC(=O)O", "cid": 39873, "name": "Compound_39873", "mw": 222.28 }, { "smiles": "COC1=CC(=CC(=C1)C2CCCCC2)CC(=O)O", "cid": 39874, "name": "Compound_39874", "mw": 248.32 }, { "smiles": "COC1=CC(=CC(=C1)C2=CC=CC=C2Cl)CC(=O)O", "cid": 39875, "name": "Compound_39875", "mw": 276.72 }, { "smiles": "COC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)O", "cid": 39876, "name": "Compound_39876", "mw": 276.72 }, { "smiles": "COC1=CC=C(C=C1)C2=CC(=CC(=C2)CC(=O)O)OC", "cid": 39877, "name": "Compound_39877", "mw": 272.3 }, { "smiles": "CC1=CC=C(C=C1)C2=CC(=CC(=C2)CC(=O)O)OC", "cid": 39878, "name": "Compound_39878", "mw": 256.3 }, { "smiles": "CC1=CC(=CC(=C1)OC)CC(=O)O", "cid": 39879, "name": "Compound_39879", "mw": 180.2 }, { "smiles": "CC1=CN=CC(=[N+]1[O-])C(=O)O", "cid": 39880, "name": "Compound_39880", "mw": 154.12 }, { "smiles": "C1CN(CCN1CCC(C(=O)C2=CC=C(C=C2)F)O)C3=CC=CC=C3", "cid": 39881, "name": "Compound_39881", "mw": 342.41 }, { "smiles": "C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCC(C(=O)C3=CC=C(C=C3)F)O", "cid": 39882, "name": "Compound_39882", "mw": 391.87 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCC(C(=O)C3=CC=C(C=C3)F)O", "cid": 39883, "name": "Compound_39883", "mw": 372.44 }, { "smiles": "C1CN(CCN1CCC(C(=O)C2=CC=C(C=C2)F)O)C3=CC=CC=N3", "cid": 39884, "name": "Compound_39884", "mw": 343.4 }, { "smiles": "CN(C)C(=O)OC(CCN1CCN(CC1)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F.Cl.Cl", "cid": 39885, "name": "Compound_39885", "mw": 486.42 }, { "smiles": "CN(C)C(=O)OC(CCN1CCN(CC1)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F", "cid": 39886, "name": "Compound_39886", "mw": 413.49 }, { "smiles": "CC[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)C2=CNC3=CC=CC=C32.[Cl-]", "cid": 39887, "name": "Compound_39887", "mw": 386.92 }, { "smiles": "CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CNC3=CC=CC=C32", "cid": 39888, "name": "Compound_39888", "mw": 350.46 }, { "smiles": "C[NH+](C)CCOC(=O)C(C1=CC=CC=C1)C2=CNC3=CC=CC=C32.[Cl-]", "cid": 39889, "name": "Compound_39889", "mw": 358.87 }, { "smiles": "CN(C)CCOC(=O)C(C1=CC=CC=C1)C2=CNC3=CC=CC=C32", "cid": 39890, "name": "Compound_39890", "mw": 322.41 }, { "smiles": "CC(C)C12COP(=O)(OC1)OC2", "cid": 39891, "name": "Compound_39891", "mw": 192.15 }, { "smiles": "CCC1=C(C(=CC=C1)CC)N=CN(C)C", "cid": 39892, "name": "Compound_39892", "mw": 204.32 }, { "smiles": "CCCCOC(=O)C1=CC(=O)C2=CC=CC=C2O1", "cid": 39893, "name": "Compound_39893", "mw": 246.26 }, { "smiles": "CC(=O)C(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)N=NC3=CC=CC=C3", "cid": 39894, "name": "Compound_39894", "mw": 337.34 }, { "smiles": "C1=CC(=C(C=C1C2=C(C(=C(C=C2)Cl)O)Cl)Cl)Cl", "cid": 39896, "name": "Compound_39896", "mw": 307.99 }, { "smiles": "C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC(=C(C=C4C=C3)OC)OC)OC)OC.COS(=O)(=O)[O-]", "cid": 39897, "name": "Compound_39897", "mw": 475.52 }, { "smiles": "CCC(C)CCBr", "cid": 39899, "name": "Compound_39899", "mw": 165.07 }, { "smiles": "CCN(CCNC(=O)SCC(C)C)C(=O)SCC(C)C", "cid": 39900, "name": "Compound_39900", "mw": 320.52 }, { "smiles": "CC1(OCCCO1)C", "cid": 39902, "name": "Compound_39902", "mw": 116.16 }, { "smiles": "C1CC(=O)N(C1)CC2=C(C(=C(C(=C2I)NC(=O)CCCCC(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)CN4CCCC4=O)I)I)C(=O)O)I", "cid": 39903, "name": "Compound_39903", "mw": 1334.0 }, { "smiles": "C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I", "cid": 39904, "name": "Compound_39904", "mw": 1199.82 }, { "smiles": "C1=C(C(=C(C(=C1I)NC(=O)CCOCCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I", "cid": 39905, "name": "Compound_39905", "mw": 1213.84 }, { "smiles": "CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I", "cid": 39906, "name": "Compound_39906", "mw": 1370.03 }, { "smiles": "CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I", "cid": 39907, "name": "Compound_39907", "mw": 1458.13 }, { "smiles": "CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I", "cid": 39908, "name": "Compound_39908", "mw": 1442.13 }, { "smiles": "CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I", "cid": 39909, "name": "Compound_39909", "mw": 1486.19 }, { "smiles": "CCN(CC)CCOCCOC(=O)CC1(OC2=CC=CC=C2O1)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 39910, "name": "Compound_39910", "mw": 529.54 }, { "smiles": "CCN(CC)CCOCCOC(=O)CC1(OC2=CC=CC=C2O1)C", "cid": 39911, "name": "Compound_39911", "mw": 337.42 }, { "smiles": "C[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)O", "cid": 39912, "name": "Compound_39912", "mw": 206.28 }, { "smiles": "CCCCCC(=O)COCC", "cid": 39913, "name": "Compound_39913", "mw": 158.24 }, { "smiles": "CCCCCC1CC=CC(=O)O1", "cid": 39914, "name": "Compound_39914", "mw": 168.24 }, { "smiles": "CC1CCCC[NH+]1CCCC(=O)C2=CC=CC=C2.[Cl-]", "cid": 39925, "name": "Compound_39925", "mw": 281.83 }, { "smiles": "CC1CCCCN1CCCC(=O)C2=CC=CC=C2", "cid": 39926, "name": "Compound_39926", "mw": 245.37 }, { "smiles": "CC(C(=O)[O-])OC1=CC(=C(C=C1Cl)Cl)Cl.C(CO)[NH2+]CCO", "cid": 39927, "name": "Compound_39927", "mw": 374.65 }, { "smiles": "CC(=C[C@@H]1[C@@H](C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "cid": 39928, "name": "Compound_39928", "mw": 350.46 }, { "smiles": "C1=C2C3=CC(=C(C=C3OC2=CC(=C1Cl)Cl)Cl)Cl", "cid": 39929, "name": "Compound_39929", "mw": 305.98 }, { "smiles": "COC(=O)C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 39930, "name": "Compound_39930", "mw": 328.37 }, { "smiles": "C[NH+](C)CCCC(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2.[Cl-]", "cid": 39931, "name": "Compound_39931", "mw": 332.88 }, { "smiles": "CN(C)CCCC(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2", "cid": 39932, "name": "Compound_39932", "mw": 296.41 }, { "smiles": "C(C(C(=O)O)NN=O)S", "cid": 39933, "name": "Compound_39933", "mw": 150.16 }, { "smiles": "CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I", "cid": 39934, "name": "Compound_39934", "mw": 1357.97 }, { "smiles": "CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I", "cid": 39935, "name": "Compound_39935", "mw": 1402.03 }, { "smiles": "CC(=O)O[C@H]1C[C@@]2(C3CC[C@@H]4CC(=O)CC[C@@]4(C3CC[C@@]2(C1C5=CC(=O)OC5)C)C)O", "cid": 39936, "name": "Compound_39936", "mw": 430.54 }, { "smiles": "C1=CC=C(C=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCO)O", "cid": 39937, "name": "Compound_39937", "mw": 330.77 }, { "smiles": "C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3Cl)CCO", "cid": 39938, "name": "Compound_39938", "mw": 349.22 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3)C(=O)O", "cid": 39939, "name": "Compound_39939", "mw": 267.28 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)F)C(=O)O", "cid": 39940, "name": "Compound_39940", "mw": 285.27 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)Cl)C(=O)O", "cid": 39941, "name": "Compound_39941", "mw": 301.73 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)Cl)C(=O)O", "cid": 39942, "name": "Compound_39942", "mw": 301.73 }, { "smiles": "CC1=CC=C(C=C1)C2=NC3=C(O2)C=C(C=C3)C(C)C(=O)O", "cid": 39943, "name": "Compound_39943", "mw": 281.31 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)C(=O)C)C(=O)O", "cid": 39944, "name": "Compound_39944", "mw": 309.32 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)Br)C(=O)O", "cid": 39946, "name": "Compound_39946", "mw": 346.18 }, { "smiles": "CCOC(=O)C(C)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)Cl", "cid": 39947, "name": "Compound_39947", "mw": 329.78 }, { "smiles": "CCOC(=O)CC1=CC2=C(C=C1)N=C(O2)C3=CC=CC=C3", "cid": 39948, "name": "Compound_39948", "mw": 281.31 }, { "smiles": "CC(CO)C1=CC2=C(C=C1)N=C(O2)C3=CC=CC=C3", "cid": 39949, "name": "Compound_39949", "mw": 253.3 }, { "smiles": "CC(C1=CC2=C(C=C1)N=C(O2)C3=CC=CC=C3)C(=O)O", "cid": 39950, "name": "Compound_39950", "mw": 267.28 }, { "smiles": "CC(C1=CC2=C(C=C1)N=C(O2)C3=CC=C(C=C3)Cl)C(=O)O", "cid": 39951, "name": "Compound_39951", "mw": 301.73 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC4=C(C=C3)OCO4)C(=O)O", "cid": 39952, "name": "Compound_39952", "mw": 311.29 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC(=C(C=C3)Cl)Cl)C(=O)O", "cid": 39953, "name": "Compound_39953", "mw": 336.17 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=C(C=C(C=C3)Cl)Cl)C(=O)O", "cid": 39954, "name": "Compound_39954", "mw": 336.17 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)C(F)(F)F)C(=O)O", "cid": 39955, "name": "Compound_39955", "mw": 335.28 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3Cl)C(=O)O", "cid": 39956, "name": "Compound_39956", "mw": 301.73 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)C(F)(F)F)C(=O)O", "cid": 39957, "name": "Compound_39957", "mw": 335.28 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)I)C(=O)O", "cid": 39958, "name": "Compound_39958", "mw": 393.18 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)F)C(=O)O", "cid": 39959, "name": "Compound_39959", "mw": 285.27 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC(=CC(=C3)Cl)Cl)C(=O)O", "cid": 39960, "name": "Compound_39960", "mw": 336.17 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3F)C(=O)O", "cid": 39961, "name": "Compound_39961", "mw": 285.27 }, { "smiles": "CC(C1=CC2=C(C=C1)N=C(O2)C3=CC=CC=C3Cl)C(=O)O", "cid": 39962, "name": "Compound_39962", "mw": 301.73 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)O", "cid": 39964, "name": "Compound_39964", "mw": 312.28 }, { "smiles": "CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C", "cid": 39965, "name": "Compound_39965", "mw": 252.32 }, { "smiles": "CCCCNC1(CCCCC1)P(=O)(OCCCC)OCCCC", "cid": 39966, "name": "Compound_39966", "mw": 347.48 }, { "smiles": "CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I", "cid": 39970, "name": "Compound_39970", "mw": 1398.08 }, { "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)O)Cl)Cl", "cid": 39971, "name": "Compound_39971", "mw": 307.99 }, { "smiles": "C1=CC(=CC=C1CC(C(=O)O)[NH3+])Cl.[Cl-]", "cid": 39972, "name": "Compound_39972", "mw": 236.1 }, { "smiles": "CC1=CSC(=C1NC2=NCCN2)Cl.Cl", "cid": 39973, "name": "Compound_39973", "mw": 252.17 }, { "smiles": "CC1=CSC(=C1NC2=NCCN2)Cl", "cid": 39974, "name": "Compound_39974", "mw": 215.71 }, { "smiles": "COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)F)Cl)[N+](=O)[O-]", "cid": 39975, "name": "Compound_39975", "mw": 325.68 }, { "smiles": "CC1=NSC(=C1C(=O)NC2=CC=C(C=C2)Cl)NC(=O)C3=CC=CC=C3", "cid": 39976, "name": "Compound_39976", "mw": 371.85 }, { "smiles": "C12(C(C(C(C(C1(C(F)(F)F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F", "cid": 39977, "name": "Compound_39977", "mw": 512.08 }, { "smiles": "CCCCSC(=NC1=CN=CC=C1)SCC2=CC=C(C=C2)C(C)(C)C", "cid": 39978, "name": "Compound_39978", "mw": 372.6 }, { "smiles": "C([C@@H](C(=O)O)NC(=O)CP(=O)(O)O)C(=O)O", "cid": 39981, "name": "Compound_39981", "mw": 255.12 }, { "smiles": "BC#N.CNC", "cid": 39983, "name": "Compound_39983", "mw": 83.93 }, { "smiles": "C1=CC(=CC=C1OCC(=O)O)OC2=C(C=C(C=C2)Cl)Cl", "cid": 39984, "name": "Compound_39984", "mw": 313.14 }, { "smiles": "CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl", "cid": 39985, "name": "Compound_39985", "mw": 341.19 }, { "smiles": "CC(=C[C@@H]1[C@@H](C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "cid": 39987, "name": "Compound_39987", "mw": 331.41 }, { "smiles": "C[NH+](CCC1=CC(=CC=C1)C(=O)OC)CC2=CC=CC=C2.[Cl-]", "cid": 39988, "name": "Compound_39988", "mw": 319.83 }, { "smiles": "CN(CCC1=CC(=CC=C1)C(=O)OC)CC2=CC=CC=C2", "cid": 39989, "name": "Compound_39989", "mw": 283.37 }, { "smiles": "CC(=O)OC1CCC2C1(CCC3C2CCC4C3(CC(C(=NOC5=CC=C(C=C5)[N+](=O)[O-])C4)Cl)C)C", "cid": 39990, "name": "Compound_39990", "mw": 503.04 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C[C@H](C(=NOC5=CC=C(C=C5)[N+](=O)[O-])C4)Cl)C", "cid": 39992, "name": "Compound_39992", "mw": 458.99 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C[C@H](C(=NOC5=CC=C(C=C5)[N+](=O)[O-])C4)Br)C", "cid": 39994, "name": "Compound_39994", "mw": 503.44 }, { "smiles": "CC(C)CCCCCCCOP(=O)(OCCCCCCCC(C)C)OC1=CC=CC=C1", "cid": 39995, "name": "Compound_39995", "mw": 454.63 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CNC3=CC=CC=C32", "cid": 39996, "name": "Compound_39996", "mw": 221.26 }, { "smiles": "C[C@@H]1C2=CC(=C(C=C2CC[NH2+]1)OC)O.[Cl-]", "cid": 39997, "name": "Compound_39997", "mw": 229.71 }, { "smiles": "C[C@@H]1C2=CC(=C(C=C2CCN1)OC)O", "cid": 39998, "name": "Compound_39998", "mw": 193.25 }, { "smiles": "C1=CC=C(C=C1)C(C#N)O[C@H]2C(C([C@@H](C(O2)CO[C@H]3C(C([C@@H](C(O3)CO)O)O)O)O)O)O", "cid": 39999, "name": "Compound_39999", "mw": 457.43 }, { "smiles": "CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C", "cid": 40000, "name": "Compound_40000", "mw": 430.54 }, { "smiles": "CCC(CC1=C(C(=C(C=C1I)I)NC(=O)C)I)C(=O)O", "cid": 40001, "name": "Compound_40001", "mw": 612.97 }, { "smiles": "C1CCCN(CC1)CCN", "cid": 40002, "name": "Compound_40002", "mw": 142.25 }, { "smiles": "COC1=CC=C(C=C1)C(C=C)O", "cid": 40003, "name": "Compound_40003", "mw": 164.2 }, { "smiles": "COC1=CC=C(C=C1)CC2CO2", "cid": 40004, "name": "Compound_40004", "mw": 164.2 }, { "smiles": "CCN(CC)CCCNC(=O)C(=O)NN=CC1=CC=C(O1)[N+](=O)[O-]", "cid": 40006, "name": "Compound_40006", "mw": 339.35 }, { "smiles": "CCOCCOC(C)(C)C", "cid": 40007, "name": "Compound_40007", "mw": 146.23 }, { "smiles": "C1CC[C@H]([C@H](C1)Cl)Br", "cid": 40008, "name": "Compound_40008", "mw": 197.5 }, { "smiles": "C[C@@H]1C2=CC(=C(C=C2CC[NH2+]1)O)OC.[Cl-]", "cid": 40009, "name": "Compound_40009", "mw": 229.71 }, { "smiles": "C[C@@H]1C2=CC(=C(C=C2CCN1)O)OC", "cid": 40010, "name": "Compound_40010", "mw": 193.25 }, { "smiles": "CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 40011, "name": "Compound_40011", "mw": 505.1 }, { "smiles": "CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC", "cid": 40012, "name": "Compound_40012", "mw": 468.64 }, { "smiles": "CCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC.[Br-]", "cid": 40013, "name": "Compound_40013", "mw": 493.44 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OCC=C.[Br-]", "cid": 40015, "name": "Compound_40015", "mw": 491.43 }, { "smiles": "CN1C(CC2=CC(=C(C=C21)O)N=NC(=O)N)S(=O)(=O)O", "cid": 40018, "name": "Compound_40018", "mw": 300.3 }, { "smiles": "CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC=C3[N+](=O)[O-])[N+](=O)[O-]", "cid": 40019, "name": "Compound_40019", "mw": 312.24 }, { "smiles": "CC(C)(C)C1=NN=C(S1)NC(=O)N(C)CC(OC)OC", "cid": 40020, "name": "Compound_40020", "mw": 302.4 }, { "smiles": "CCCCCCCCCCCCCC(=O)OCCCl", "cid": 40023, "name": "Compound_40023", "mw": 290.87 }, { "smiles": "CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO", "cid": 40024, "name": "Compound_40024", "mw": 296.32 }, { "smiles": "CCCCCCN1CCN(CC1)C(=NCC(C)C)C2=CC=CC=C2", "cid": 40026, "name": "Compound_40026", "mw": 329.53 }, { "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C", "cid": 40027, "name": "Compound_40027", "mw": 539.59 }, { "smiles": "CNCCC=C1C2=CC=CC=C2C3CC3C4=CC=CC=C41.OP(=O)(O)O", "cid": 40028, "name": "Compound_40028", "mw": 373.39 }, { "smiles": "CNCCC=C1C2=CC=CC=C2C3CC3C4=CC=CC=C41", "cid": 40029, "name": "Compound_40029", "mw": 275.39 }, { "smiles": "CC(C)C12COP(OC1)OC2", "cid": 40030, "name": "Compound_40030", "mw": 176.15 }, { "smiles": "CC(C)C12COP(=S)(OC1)OC2", "cid": 40031, "name": "Compound_40031", "mw": 208.22 }, { "smiles": "CNC(=O)OC1=CC=CC=C1OC(CCl)OC", "cid": 40032, "name": "Compound_40032", "mw": 259.69 }, { "smiles": "COC1=C(C=C(C=C1)C(=[NH2+])N)OC.[Cl-]", "cid": 40033, "name": "Compound_40033", "mw": 216.67 }, { "smiles": "COC1=C(C=C(C=C1)C(=N)N)OC", "cid": 40034, "name": "Compound_40034", "mw": 180.21 }, { "smiles": "C1CCC2=C(CC1)C=C(C=C2)C(C3=CC=CC=C3)[NH3+].[Cl-]", "cid": 40035, "name": "Compound_40035", "mw": 287.83 }, { "smiles": "C1CCC2=C(CC1)C=C(C=C2)C(C3=CC=CC=C3)N", "cid": 40036, "name": "Compound_40036", "mw": 251.37 }, { "smiles": "C[NH+](C)C(C1=CC=CC=C1)C2=CC3=C(CCCCC3)C=C2.[Cl-]", "cid": 40037, "name": "Compound_40037", "mw": 315.89 }, { "smiles": "CN(C)C(C1=CC=CC=C1)C2=CC3=C(CCCCC3)C=C2", "cid": 40038, "name": "Compound_40038", "mw": 279.43 }, { "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC3=C(CCCCC3)C=C2", "cid": 40040, "name": "Compound_40040", "mw": 323.48 }, { "smiles": "CC(C1=CC=CC=C1)(C2=CC3=C(CCCCC3)C=C2)OCCN(C)C", "cid": 40042, "name": "Compound_40042", "mw": 337.51 }, { "smiles": "CC(C1=CC=CC(=C1)C2=CC=CC=C2)C(=O)O", "cid": 40045, "name": "Compound_40045", "mw": 226.28 }, { "smiles": "CN1CCN(CC1)CCCOC(=O)C2=CC=[N+](C=C2)[O-]", "cid": 40047, "name": "Compound_40047", "mw": 279.34 }, { "smiles": "CN1CCN(CC1)CCOC(=O)C2=CC=[N+](C=C2)[O-]", "cid": 40049, "name": "Compound_40049", "mw": 265.31 }, { "smiles": "CN1CCN(CC1)CCOC(=O)C2=C[N+](=CC=C2)[O-]", "cid": 40051, "name": "Compound_40051", "mw": 265.31 }, { "smiles": "CC[N+](CC)(CC)CCOC(=O)C1=C[N+](=CC=C1)[O-].[I-]", "cid": 40052, "name": "Compound_40052", "mw": 394.25 }, { "smiles": "CC(C)COC(=O)CCCOC1=C(C=C(C=C1)Cl)Cl", "cid": 40055, "name": "Compound_40055", "mw": 305.2 }, { "smiles": "C(C(COCC(COCC(COCC(COCC(CO)O)O)O)O)O)O", "cid": 40056, "name": "Compound_40056", "mw": 388.41 }, { "smiles": "CC(=C)C(=O)C.CC(=C)C(=O)OC", "cid": 40057, "name": "Compound_40057", "mw": 184.23 }, { "smiles": "CC(CCC=C(C)C)CCC#N", "cid": 40058, "name": "Compound_40058", "mw": 165.28 }, { "smiles": "CCCC1=CC(=C(C(=C1)C[NH3+])O)CCC.[Cl-]", "cid": 40059, "name": "Compound_40059", "mw": 243.78 }, { "smiles": "CCCC1=CC(=C(C(=C1)CN)O)CCC", "cid": 40060, "name": "Compound_40060", "mw": 207.32 }, { "smiles": "CCCCOC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", "cid": 40061, "name": "Compound_40061", "mw": 243.73 }, { "smiles": "CCCCOC(=O)C(C1=CC=CC=C1)N", "cid": 40062, "name": "Compound_40062", "mw": 207.27 }, { "smiles": "CCCC[SnH]=O", "cid": 40064, "name": "Compound_40064", "mw": 192.83 }, { "smiles": "C1=CC=C(C=C1)C23C(N(C(=O)N2Cl)Cl)(N(C(=O)N3Cl)Cl)C4=CC=CC=C4", "cid": 40065, "name": "Compound_40065", "mw": 432.09 }, { "smiles": "C1C(=CC2=CC=CC=C2O1)C=O", "cid": 40066, "name": "Compound_40066", "mw": 160.17 }, { "smiles": "CC(=O)C1=CC2=CC=CC=C2OC1", "cid": 40067, "name": "Compound_40067", "mw": 174.2 }, { "smiles": "C1=CC(=CN=C1)COC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 40068, "name": "Compound_40068", "mw": 273.25 }, { "smiles": "CSC1=CC=C(C=C1)NC(=O)OCC2=CN=CC=C2", "cid": 40069, "name": "Compound_40069", "mw": 274.34 }, { "smiles": "CCCCCCC[Hg]CCCCCCC", "cid": 40070, "name": "Compound_40070", "mw": 398.98 }, { "smiles": "C(C(C(CC(=O)O)Br)Br)C(=O)O", "cid": 40071, "name": "Compound_40071", "mw": 303.93 }, { "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)CSC4=NNN=C4", "cid": 40073, "name": "Compound_40073", "mw": 462.51 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=CC(=C2)CC#N", "cid": 40075, "name": "Compound_40075", "mw": 209.25 }, { "smiles": "COC(=O)C1=CC=CC=C1NC(=O)C2=C[NH+]=CC=C2.[Cl-]", "cid": 40076, "name": "Compound_40076", "mw": 292.72 }, { "smiles": "COC(=O)C1=CC=CC=C1NC(=O)C2=CN=CC=C2", "cid": 40077, "name": "Compound_40077", "mw": 256.26 }, { "smiles": "COC(=O)C1=CC=CC=C1NC(=O)C2=CC=[NH+]C=C2.[Cl-]", "cid": 40078, "name": "Compound_40078", "mw": 292.72 }, { "smiles": "COC(=O)C1=CC=CC=C1NC(=O)C2=CC=NC=C2", "cid": 40079, "name": "Compound_40079", "mw": 256.26 }, { "smiles": "CNC1=NC2=C(S1)C=C(C=C2)OC", "cid": 40080, "name": "Compound_40080", "mw": 194.26 }, { "smiles": "CC1=CC=C(C2=CC=CC=C12)NC(=O)C", "cid": 40081, "name": "Compound_40081", "mw": 199.25 }, { "smiles": "CCOC(=O)C(=O)NC1=CC=CC=C1C(=O)O", "cid": 40082, "name": "Compound_40082", "mw": 237.21 }, { "smiles": "CN1CCN(CC1)C2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]", "cid": 40083, "name": "Compound_40083", "mw": 289.29 }, { "smiles": "C1CN(CCN1C2=CC=CC=C2)C3=C(C(=O)OC4=CC=CC=C43)[N+](=O)[O-]", "cid": 40084, "name": "Compound_40084", "mw": 351.36 }, { "smiles": "CCCCCC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2", "cid": 40085, "name": "Compound_40085", "mw": 346.45 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)[C@@H]([C@@H](C5=CC=CC(=C54)C=C3)O)O", "cid": 40086, "name": "Compound_40086", "mw": 286.33 }, { "smiles": "C1=CC=C(C=C1)NC(=O)NC2=CN=NS2", "cid": 40087, "name": "Compound_40087", "mw": 220.26 }, { "smiles": "C[C@@H]1C2=CC(=C(C=C2CC[NH+]1C)O)OC.[Cl-]", "cid": 40088, "name": "Compound_40088", "mw": 243.73 }, { "smiles": "C[C@@H]1C2=CC(=C(C=C2CCN1C)O)OC", "cid": 40089, "name": "Compound_40089", "mw": 207.27 }, { "smiles": "C[C@@H]1C2=CC(=C(C=C2CC[NH+]1C)OC)O.[Cl-]", "cid": 40090, "name": "Compound_40090", "mw": 243.73 }, { "smiles": "C[C@@H]1C2=CC(=C(C=C2CCN1C)OC)O", "cid": 40091, "name": "Compound_40091", "mw": 207.27 }, { "smiles": "CC1C2=CC(=C(C=C2CC[NH+]1C)OC)O.[Cl-]", "cid": 40092, "name": "Compound_40092", "mw": 243.73 }, { "smiles": "CC1C2=CC(=C(C=C2CCN1C)OC)O", "cid": 40093, "name": "Compound_40093", "mw": 207.27 }, { "smiles": "CN(C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3)N=O", "cid": 40094, "name": "Compound_40094", "mw": 328.76 }, { "smiles": "C1CCC(C(=O)CC1)C2SCCS2", "cid": 40095, "name": "Compound_40095", "mw": 216.37 }, { "smiles": "CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCNCC4.CS(=O)(=O)O.CS(=O)(=O)O", "cid": 40096, "name": "Compound_40096", "mw": 595.79 }, { "smiles": "CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCNCC4", "cid": 40097, "name": "Compound_40097", "mw": 403.57 }, { "smiles": "CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCCO.CS(=O)(=O)O.CS(=O)(=O)O", "cid": 40098, "name": "Compound_40098", "mw": 653.87 }, { "smiles": "CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCCO", "cid": 40099, "name": "Compound_40099", "mw": 461.65 }, { "smiles": "C[NH+]1CCN(CC1)C2=CC3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C.CS(=O)(=O)[O-]", "cid": 40100, "name": "Compound_40100", "mw": 511.69 }, { "smiles": "CN1CCN(CC1)C2=CC3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C", "cid": 40101, "name": "Compound_40101", "mw": 415.58 }, { "smiles": "CN1CCN(CC1)C2CC3=C(N=CC=C3)SC4=C2C=C(C=C4)Cl", "cid": 40103, "name": "Compound_40103", "mw": 345.9 }, { "smiles": "CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)C)C=CC=N3", "cid": 40105, "name": "Compound_40105", "mw": 353.54 }, { "smiles": "CC(C)C1=CC2=C(C=C1)SC3=C(C=CC=N3)C=C2N4CCN(CC4)C", "cid": 40107, "name": "Compound_40107", "mw": 351.52 }, { "smiles": "CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C.CS(=O)(=O)O.CS(=O)(=O)O", "cid": 40108, "name": "Compound_40108", "mw": 589.76 }, { "smiles": "CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C", "cid": 40109, "name": "Compound_40109", "mw": 397.54 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)[NH3+])O)C.[Cl-]", "cid": 40111, "name": "Compound_40111", "mw": 341.92 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)N)O)C", "cid": 40112, "name": "Compound_40112", "mw": 305.46 }, { "smiles": "C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=C3Cl", "cid": 40113, "name": "Compound_40113", "mw": 349.62 }, { "smiles": "C1=CC2=C(C=C(C=C2)[NH3+])C(=C1)O.[Cl-]", "cid": 40115, "name": "Compound_40115", "mw": 195.65 }, { "smiles": "C1=CC2=C(C=C(C=C2)N)C(=C1)O", "cid": 40116, "name": "Compound_40116", "mw": 159.19 }, { "smiles": "COC1=C(N2[C@H]([C@H](C2=O)NC(=O)C(C3C=CCC=C3)N)SC1)C(=O)O", "cid": 40117, "name": "Compound_40117", "mw": 365.41 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(S2(=O)=O)C=C(C=C3)C(=O)O", "cid": 40118, "name": "Compound_40118", "mw": 288.28 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(S2(=O)=O)C=C(C=C3)C4=NNN=N4", "cid": 40119, "name": "Compound_40119", "mw": 312.31 }, { "smiles": "CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I", "cid": 40120, "name": "Compound_40120", "mw": 1678.35 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)C[NH+](C)C)C3=CC=CC=C3.[Cl-]", "cid": 40121, "name": "Compound_40121", "mw": 375.85 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN(C)C)C3=CC=CC=C3", "cid": 40122, "name": "Compound_40122", "mw": 339.39 }, { "smiles": "CC(C)(C)CC(C)(C)N(C1=CC=CC=C1)C2=CC=CC3=CC=CC=C32", "cid": 40123, "name": "Compound_40123", "mw": 331.5 }, { "smiles": "CC[NH+](CCCl)CC1COC2=CC=CC=C2O1.[Cl-]", "cid": 40124, "name": "Compound_40124", "mw": 292.21 }, { "smiles": "CCN(CCCl)CC1COC2=CC=CC=C2O1", "cid": 40125, "name": "Compound_40125", "mw": 255.75 }, { "smiles": "C1C2C(C(C(C1(Cl)Cl)(C2(CCl)CCl)CCl)Cl)Cl", "cid": 40126, "name": "Compound_40126", "mw": 379.37 }, { "smiles": "CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O.Cl", "cid": 40127, "name": "Compound_40127", "mw": 328.84 }, { "smiles": "CC1=CC(=C2C(=C1)C(=C3C=CC4=CC=CC=C4C3=N2)C)C", "cid": 40128, "name": "Compound_40128", "mw": 271.36 }, { "smiles": "CC1=CC(=C2C(=C1)C(=C3C(=N2)C=CC4=CC=CC=C43)C)C", "cid": 40129, "name": "Compound_40129", "mw": 271.36 }, { "smiles": "C1C[NH+](CCC12OCCO2)CCCC(C3=CC=C(C=C3)F)(C4=CC=C(C=C4)F)O.[Cl-]", "cid": 40130, "name": "Compound_40130", "mw": 439.93 }, { "smiles": "C1CN(CCC12OCCO2)CCCC(C3=CC=C(C=C3)F)(C4=CC=C(C=C4)F)O", "cid": 40131, "name": "Compound_40131", "mw": 403.47 }, { "smiles": "CC(=NO)CC1(C2=CC=CC=C2N(C1=O)C)O", "cid": 40132, "name": "Compound_40132", "mw": 234.25 }, { "smiles": "CN1C2CCC1[C@@H]3[C@H](C2)C4=CC=CC=C4[C@@H]3O", "cid": 40133, "name": "Compound_40133", "mw": 229.32 }, { "smiles": "CC(=O)O[C@@H]1[C@H]2[C@H](CC3CCC2[NH+]3C)C4=CC=CC=C14.CS(=O)(=O)[O-]", "cid": 40134, "name": "Compound_40134", "mw": 367.47 }, { "smiles": "CCNC1=CC(=NC2=NC=NN12)C", "cid": 40136, "name": "Compound_40136", "mw": 177.21 }, { "smiles": "CC1=CC(=CC=C1)C23CN4CC(C2=O)(CN(C3)C4)C5=CC=CC(=C5)C", "cid": 40137, "name": "Compound_40137", "mw": 332.45 }, { "smiles": "C[N+](C)(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CCO.[Cl-]", "cid": 40138, "name": "Compound_40138", "mw": 360.84 }, { "smiles": "CCN(CC)CCNC(=O)CC1=CC=CC=C1", "cid": 40140, "name": "Compound_40140", "mw": 234.34 }, { "smiles": "C[NH+]1C2CCC1[C@H]3CC4=CC=CC=C4[C@H]3C2.[Cl-]", "cid": 40141, "name": "Compound_40141", "mw": 249.78 }, { "smiles": "CN1C2CCC1[C@H]3CC4=CC=CC=C4[C@H]3C2", "cid": 40142, "name": "Compound_40142", "mw": 213.32 }, { "smiles": "CN1C2CCC1[C@@H]3[C@H](C2)C4=CC=CC=C4[C@H]3O", "cid": 40143, "name": "Compound_40143", "mw": 229.32 }, { "smiles": "CC1=CC(=CC(=C1)C(=O)NCC2=CC=CC=N2)C", "cid": 40144, "name": "Compound_40144", "mw": 240.31 }, { "smiles": "CC1=CC(=CC(=C1)C(=O)NCC2=CN=CC=C2)C", "cid": 40145, "name": "Compound_40145", "mw": 240.31 }, { "smiles": "CC1=CC(=CC(=C1)C(=O)NCC2=CC=NC=C2)C", "cid": 40146, "name": "Compound_40146", "mw": 240.31 }, { "smiles": "CCOC(=O)C[C@@H](C[N+](C)(C)C)O.[Br-]", "cid": 40147, "name": "Compound_40147", "mw": 270.17 }, { "smiles": "C1CN1C(=O)COC2=CC=CC=C2Cl", "cid": 40149, "name": "Compound_40149", "mw": 211.65 }, { "smiles": "CC(=O)C1(NCCS1)C", "cid": 40150, "name": "Compound_40150", "mw": 145.23 }, { "smiles": "CC(C)C1=CC=C(C=C1)CNN", "cid": 40151, "name": "Compound_40151", "mw": 164.25 }, { "smiles": "CCCC(CCC)C(C)O", "cid": 40152, "name": "Compound_40152", "mw": 144.26 }, { "smiles": "C1=CC=C(C(=C1)C(SCC(=O)O)SCC(=O)O)C(SCC(=O)O)SCC(=O)O", "cid": 40153, "name": "Compound_40153", "mw": 466.58 }, { "smiles": "CCC1=C2C=C(C(=CC2=CC3=[N+]1C=CC4=CC(=C(C=C43)OC)OC)OC)OC.CCC(=O)OS(=O)(=O)[O-]", "cid": 40154, "name": "Compound_40154", "mw": 531.58 }, { "smiles": "CCC(=O)OS(=O)(=O)O", "cid": 40156, "name": "Compound_40156", "mw": 154.14 }, { "smiles": "CN1C2CCC1[C@@H]3[C@H](C2)C4=CC=CC=C4C3=O", "cid": 40157, "name": "Compound_40157", "mw": 227.31 }, { "smiles": "CC1([C@H]([C@@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "cid": 40159, "name": "Compound_40159", "mw": 391.29 }, { "smiles": "CCCN(CCC)C(=O)S(=O)CC", "cid": 40160, "name": "Compound_40160", "mw": 205.32 }, { "smiles": "CCS(=O)(=O)C(=O)N(CC(C)C)CC(C)C", "cid": 40161, "name": "Compound_40161", "mw": 249.38 }, { "smiles": "CCCN(CCC)C(=O)S(=O)(=O)CC", "cid": 40162, "name": "Compound_40162", "mw": 221.32 }, { "smiles": "CCS(=O)C(=O)N(CC(C)C)CC(C)C", "cid": 40163, "name": "Compound_40163", "mw": 233.38 }, { "smiles": "C1CCN(CC1)C(=O)C(=CC=CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3", "cid": 40166, "name": "Compound_40166", "mw": 360.46 }, { "smiles": "C1COCCN1C(=O)C(=CC2=CC=CC=C2Cl)NC(=O)C3=CC=CC=C3", "cid": 40168, "name": "Compound_40168", "mw": 370.84 }, { "smiles": "C1COCCN1C(=O)C(=CC2=CC=CO2)NC(=O)C3=CC=CC=C3", "cid": 40171, "name": "Compound_40171", "mw": 326.35 }, { "smiles": "C1=C(C=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "cid": 40172, "name": "Compound_40172", "mw": 360.88 }, { "smiles": "C#CCCCl", "cid": 40173, "name": "Compound_40173", "mw": 88.54 }, { "smiles": "C[NH2+]C(CC1=CC(=C(C=C1)O)O)C(=O)O.[Cl-]", "cid": 40174, "name": "Compound_40174", "mw": 247.68 }, { "smiles": "CNC(CC1=CC(=C(C=C1)O)O)C(=O)O", "cid": 40175, "name": "Compound_40175", "mw": 211.22 }, { "smiles": "C1=CC2=C(C(=C1)C3=CC=CC4=C3N=CC=C4)N=CC=C2", "cid": 40176, "name": "Compound_40176", "mw": 256.31 }, { "smiles": "CN1C(=O)[C@]2(N(C(=O)C1(SS2)CC3=CC=CC=C3)C)CO", "cid": 40177, "name": "Compound_40177", "mw": 324.43 }, { "smiles": "C1CCC(CC1)NC(=O)C(=CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3", "cid": 40178, "name": "Compound_40178", "mw": 348.45 }, { "smiles": "CN(C)C1=CC=C(C=C1)C=C(C(=O)N2CCCCC2)NC(=O)C3=CC=CC=C3", "cid": 40179, "name": "Compound_40179", "mw": 377.49 }, { "smiles": "C1=CC=C(C(=C1)C(=O)OCC(CO)O)Cl", "cid": 40180, "name": "Compound_40180", "mw": 230.65 }, { "smiles": "C1=CC=C(C(=C1)C(=O)OCC(CO)O)I", "cid": 40181, "name": "Compound_40181", "mw": 322.1 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC(CO)O", "cid": 40182, "name": "Compound_40182", "mw": 241.2 }, { "smiles": "COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Cl)Cl)F)[N+](=O)[O-]", "cid": 40183, "name": "Compound_40183", "mw": 360.12 }, { "smiles": "CCCN(CCCCO)N=O", "cid": 40184, "name": "Compound_40184", "mw": 160.22 }, { "smiles": "CN(CCCCO)N=O", "cid": 40185, "name": "Compound_40185", "mw": 132.16 }, { "smiles": "C1=CC(=CC=C1CC2=C(C=C(C=C2)N=C=O)N=C=O)N=C=O", "cid": 40186, "name": "Compound_40186", "mw": 291.27 }, { "smiles": "CC=CC(C(C=C)O)O", "cid": 40187, "name": "Compound_40187", "mw": 128.17 }, { "smiles": "CCOC12CCCCC1CCCC2", "cid": 40188, "name": "Compound_40188", "mw": 182.31 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])[As](Cl)Cl", "cid": 40189, "name": "Compound_40189", "mw": 267.93 }, { "smiles": "C1CC(C(CC1C(CCl)Cl)Cl)Cl", "cid": 40190, "name": "Compound_40190", "mw": 250.0 }, { "smiles": "CCCN(CCC)C(=O)SCC.C=CCN(CC=C)C(=O)C(Cl)Cl", "cid": 40191, "name": "Compound_40191", "mw": 397.41 }, { "smiles": "CC(CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)Cl)N", "cid": 40192, "name": "Compound_40192", "mw": 284.79 }, { "smiles": "CCC(CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)Cl)N", "cid": 40193, "name": "Compound_40193", "mw": 298.82 }, { "smiles": "CC(CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)Br)N", "cid": 40194, "name": "Compound_40194", "mw": 329.24 }, { "smiles": "CCC(CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)Br)N", "cid": 40195, "name": "Compound_40195", "mw": 343.27 }, { "smiles": "CCC(CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)OC)N", "cid": 40196, "name": "Compound_40196", "mw": 294.4 }, { "smiles": "CCC(CC1=C(NC2=CC=CC=C21)C3=CC=CC=C3)N", "cid": 40197, "name": "Compound_40197", "mw": 264.37 }, { "smiles": "CC(CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)OC)N", "cid": 40198, "name": "Compound_40198", "mw": 280.37 }, { "smiles": "CC(CC1=C(NC2=CC=CC=C21)C3=CC=CC=C3)N", "cid": 40199, "name": "Compound_40199", "mw": 250.34 }, { "smiles": "CC(=O)OCCC(C=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O", "cid": 40200, "name": "Compound_40200", "mw": 400.34 }, { "smiles": "C1COCC[NH+]1CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 40201, "name": "Compound_40201", "mw": 361.87 }, { "smiles": "C1COCCN1CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 40202, "name": "Compound_40202", "mw": 325.41 }, { "smiles": "CCCC(CCC)C(C)NC(=O)C", "cid": 40203, "name": "Compound_40203", "mw": 185.31 }, { "smiles": "C1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(CO)O", "cid": 40204, "name": "Compound_40204", "mw": 257.67 }, { "smiles": "CCN(C)C1=CC(=O)C2=C(O1)C=CC3=CC=CC=C32", "cid": 40205, "name": "Compound_40205", "mw": 253.3 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)OCCN(C)C)C(=O)OC", "cid": 40206, "name": "Compound_40206", "mw": 337.42 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)OCCN2CCCCC2)C(=O)OC", "cid": 40207, "name": "Compound_40207", "mw": 377.48 }, { "smiles": "CCOC(=O)C1=C(C=CC(=C1OCC(=O)OCCN(C)C)C(C)C)C", "cid": 40208, "name": "Compound_40208", "mw": 351.44 }, { "smiles": "CCN(CC)CCOC(=O)COC1=C(C=CC(=C1C(=O)OC)C)C(C)C", "cid": 40209, "name": "Compound_40209", "mw": 365.47 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)OCCN2CCOCC2)C(=O)OC", "cid": 40210, "name": "Compound_40210", "mw": 379.45 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCCN(C)C)C(=O)OC", "cid": 40211, "name": "Compound_40211", "mw": 279.38 }, { "smiles": "CCOC(=O)C1=C(C=CC(=C1OCCN(C)C)C(C)C)C", "cid": 40212, "name": "Compound_40212", "mw": 293.41 }, { "smiles": "CCN(CC)CCOC1=C(C=CC(=C1C(=O)OC)C)C(C)C", "cid": 40213, "name": "Compound_40213", "mw": 307.43 }, { "smiles": "CCN(CC)CCOC1=C(C=CC(=C1C(=O)OCC)C)C(C)C", "cid": 40214, "name": "Compound_40214", "mw": 321.46 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCCN2CCCCC2)C(=O)OC", "cid": 40215, "name": "Compound_40215", "mw": 319.44 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCCN2CCOCC2)C(=O)OC", "cid": 40216, "name": "Compound_40216", "mw": 321.42 }, { "smiles": "CCOC(=O)C1=C(C=CC(=C1OCCN2CCOCC2)C(C)C)C", "cid": 40217, "name": "Compound_40217", "mw": 335.44 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCCCN(C)C)C(=O)OC", "cid": 40218, "name": "Compound_40218", "mw": 293.41 }, { "smiles": "CCCCCCCCCCCC=CCCCCCCCCCC", "cid": 40219, "name": "Compound_40219", "mw": 322.62 }, { "smiles": "C1C[C@H]([C@H](C2=CC(=C(C=C2C1)O)O)O)[NH3+].[Cl-]", "cid": 40220, "name": "Compound_40220", "mw": 245.71 }, { "smiles": "C1C[C@H]([C@H](C2=CC(=C(C=C2C1)O)O)O)N", "cid": 40221, "name": "Compound_40221", "mw": 209.24 }, { "smiles": "C[N+](C)(C)CCOC(=O)C(C1CC2CC1C=C2)(C3=CC=CC=C3)O.[Br-]", "cid": 40222, "name": "Compound_40222", "mw": 410.35 }, { "smiles": "CC1C2=C(C3=CC=CC=C3C=C2)C4=CC=CC=C14", "cid": 40224, "name": "Compound_40224", "mw": 230.31 }, { "smiles": "C1=CC=C2C(=C1)C=C(N2)C(=O)CO", "cid": 40225, "name": "Compound_40225", "mw": 175.19 }, { "smiles": "CN1C2=CC=CC=C2C=C1C(=O)CO", "cid": 40226, "name": "Compound_40226", "mw": 189.21 }, { "smiles": "CC1=C(NC2=CC=CC=C12)C(=O)CO", "cid": 40227, "name": "Compound_40227", "mw": 189.21 }, { "smiles": "C1=CC=C(C=C1)CN2C3=CC=CC=C3C=C2C(=O)CO", "cid": 40228, "name": "Compound_40228", "mw": 265.31 }, { "smiles": "CN1C2=CC=CC=C2C=C1C(=O)COC", "cid": 40229, "name": "Compound_40229", "mw": 203.24 }, { "smiles": "CC1=C(NC2=CC=CC=C12)C(=O)COC", "cid": 40230, "name": "Compound_40230", "mw": 203.24 }, { "smiles": "COC(=O)C1=C(C(=C(O1)[N+](=O)[O-])C2=CC=CC=C2)C3=CC=CC=C3", "cid": 40231, "name": "Compound_40231", "mw": 323.3 }, { "smiles": "C1=CC=C(C=C1)C2=C(OC(=C2C3=CC=CC=C3)[N+](=O)[O-])C(=O)O", "cid": 40232, "name": "Compound_40232", "mw": 309.28 }, { "smiles": "CCCCCCCCCCCCCCCCSCCSCCCCCCCCCCCCCCCC", "cid": 40233, "name": "Compound_40233", "mw": 543.07 }, { "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "cid": 40234, "name": "Compound_40234", "mw": 360.88 }, { "smiles": "C1=CC2=C(C=C1Br)OC(=N2)N", "cid": 40235, "name": "Compound_40235", "mw": 213.03 }, { "smiles": "C1=C(C=C(C2=C1N=C(O2)N)Br)Br", "cid": 40236, "name": "Compound_40236", "mw": 291.93 }, { "smiles": "C1=CC2=C(C=C1Cl)OC(=N2)N", "cid": 40237, "name": "Compound_40237", "mw": 168.58 }, { "smiles": "CC(CC1(C(=O)NC(=O)NC1=O)CC=C)NC2CCCCC2", "cid": 40238, "name": "Compound_40238", "mw": 307.39 }, { "smiles": "CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CSC(F)(F)F)SC2)C(=O)O", "cid": 40240, "name": "Compound_40240", "mw": 470.48 }, { "smiles": "CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(=O)C)[N+](=O)[O-]", "cid": 40241, "name": "Compound_40241", "mw": 309.32 }, { "smiles": "C1=CC(=CC=C1C#N)C2=CC=C(O2)C=NN3C(C(=O)NC3=O)O", "cid": 40244, "name": "Compound_40244", "mw": 310.27 }, { "smiles": "C1=CC(=C(C=C1C2=CC=C(O2)C=NN3C(C(=O)NC3=O)O)Cl)Cl", "cid": 40245, "name": "Compound_40245", "mw": 354.15 }, { "smiles": "CCCCOC(=O)C1=CC=CC=C1OC(=O)C(C)(C)OC2=CC=C(C=C2)Cl", "cid": 40248, "name": "Compound_40248", "mw": 390.86 }, { "smiles": "CCOC(=O)C1=CC=CC=C1OC(=O)C(C)(C)OC2=CC=C(C=C2)Cl", "cid": 40249, "name": "Compound_40249", "mw": 362.81 }, { "smiles": "CC(C)OC1=CC=C(C=C1)C=CC(=O)C2=C(C3=C(C(=C2OCCN(C)C)OC)OC=C3)OC", "cid": 40253, "name": "Compound_40253", "mw": 453.54 }, { "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(=O)C=CC3=CC=C(C=C3)O)OC)OC", "cid": 40261, "name": "Compound_40261", "mw": 411.45 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCC3)C(=O)C=CC4=CC=C(C=C4)O", "cid": 40263, "name": "Compound_40263", "mw": 437.49 }, { "smiles": "CC1=C2C=C(C3=C(C2=CC=C1)C=CC4=CC=CC=C43)C", "cid": 40264, "name": "Compound_40264", "mw": 256.35 }, { "smiles": "CC1=CCCC2=C1C=C(C3=C2C=CC4=CC=CC=C43)C", "cid": 40265, "name": "Compound_40265", "mw": 258.36 }, { "smiles": "CC1CCCC2=C1C=C(C3=C2C=CC4=CC=CC=C43)C", "cid": 40266, "name": "Compound_40266", "mw": 260.38 }, { "smiles": "CNC(=O)OC1=CC=CC=C1SCC#N", "cid": 40267, "name": "Compound_40267", "mw": 222.27 }, { "smiles": "CC(CC#N)SC1=CC=CC=C1OC(=O)NC", "cid": 40268, "name": "Compound_40268", "mw": 250.32 }, { "smiles": "CNC(=O)OC1=CC=CC=C1SCC(=O)N(C)C", "cid": 40269, "name": "Compound_40269", "mw": 268.34 }, { "smiles": "CC[N+](CC)(CC)CCOC1=CC=CC=C1.[I-]", "cid": 40270, "name": "Compound_40270", "mw": 349.26 }, { "smiles": "C1=CC=C(C=C1)NC(=O)CC2=CNC3=CC=CC=C32", "cid": 40272, "name": "Compound_40272", "mw": 250.3 }, { "smiles": "CCOC1=CC(=C(C=C1)OCC)Cl", "cid": 40273, "name": "Compound_40273", "mw": 200.66 }, { "smiles": "CC(C)(C)NCCCN", "cid": 40274, "name": "Compound_40274", "mw": 130.23 }, { "smiles": "CCCCCOC1=CC=CC(=C1)N(CC)C(=O)OC(C)C[NH+]2CCCCC2.[Cl-]", "cid": 40275, "name": "Compound_40275", "mw": 413.0 }, { "smiles": "CCCCCOC1=CC=CC(=C1)N(CC)C(=O)OC(C)CN2CCCCC2", "cid": 40276, "name": "Compound_40276", "mw": 376.54 }, { "smiles": "CCCCCCOC1=CC=CC(=C1)N(CC)C(=O)OC(C)C[NH+]2CCCCC2.[Cl-]", "cid": 40277, "name": "Compound_40277", "mw": 427.03 }, { "smiles": "CCCCCCOC1=CC=CC(=C1)N(CC)C(=O)OC(C)CN2CCCCC2", "cid": 40278, "name": "Compound_40278", "mw": 390.57 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 40279, "name": "Compound_40279", "mw": 342.87 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", "cid": 40280, "name": "Compound_40280", "mw": 306.41 }, { "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 40281, "name": "Compound_40281", "mw": 370.92 }, { "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", "cid": 40282, "name": "Compound_40282", "mw": 334.46 }, { "smiles": "CCCOC1=CC=CC(=C1)N(C)C(=O)OCCN2CCCCC2.Cl", "cid": 40283, "name": "Compound_40283", "mw": 356.89 }, { "smiles": "CCCOC1=CC=CC(=C1)N(C)C(=O)OCCN2CCCCC2", "cid": 40284, "name": "Compound_40284", "mw": 320.43 }, { "smiles": "CCCOC1=CC=CC(=C1)N(CC)C(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 40285, "name": "Compound_40285", "mw": 370.92 }, { "smiles": "CCCOC1=CC=CC(=C1)N(CC)C(=O)OCCN2CCCCC2", "cid": 40286, "name": "Compound_40286", "mw": 334.46 }, { "smiles": "CCCOC1=CC=CC(=C1)N(CC)C(=O)OC(C)C[NH+]2CCCCC2.[Cl-]", "cid": 40287, "name": "Compound_40287", "mw": 384.95 }, { "smiles": "CCCOC1=CC=CC(=C1)N(CC)C(=O)OC(C)CN2CCCCC2", "cid": 40288, "name": "Compound_40288", "mw": 348.49 }, { "smiles": "CCCCOC1=CC=CC(=C1)N(CC)C(=O)OC(C)C[NH+]2CCCCC2.[Cl-]", "cid": 40289, "name": "Compound_40289", "mw": 398.98 }, { "smiles": "CCCCOC1=CC=CC(=C1)N(CC)C(=O)OC(C)CN2CCCCC2", "cid": 40290, "name": "Compound_40290", "mw": 362.51 }, { "smiles": "CC12CCC3C(C1CC[C@@H]2OP(=O)([O-])[O-])CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl.[Na+].[Na+]", "cid": 40291, "name": "Compound_40291", "mw": 564.35 }, { "smiles": "CC12CCC3C(C1CC[C@@H]2OP(=O)(O)O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl", "cid": 40292, "name": "Compound_40292", "mw": 520.39 }, { "smiles": "CCCCCOC1=CC=CC(=C1)N(C)C(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 40293, "name": "Compound_40293", "mw": 384.95 }, { "smiles": "CCCCCOC1=CC=CC(=C1)N(C)C(=O)OCCN2CCCCC2", "cid": 40294, "name": "Compound_40294", "mw": 348.49 }, { "smiles": "CCCCCOC1=CC=CC(=C1)N(CC)C(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 40295, "name": "Compound_40295", "mw": 398.98 }, { "smiles": "CCCCCOC1=CC=CC(=C1)N(CC)C(=O)OCCN2CCCCC2", "cid": 40296, "name": "Compound_40296", "mw": 362.51 }, { "smiles": "CC1C2=CC(=C(C=C2CC[NH+]1C)O)OC.[Cl-]", "cid": 40297, "name": "Compound_40297", "mw": 243.73 }, { "smiles": "CC1C2=CC(=C(C=C2CCN1C)O)OC", "cid": 40298, "name": "Compound_40298", "mw": 207.27 }, { "smiles": "CC(C)(C)C1=NNC(=O)NC1=O", "cid": 40299, "name": "Compound_40299", "mw": 169.18 }, { "smiles": "CCC1=CC2=CC3=CC=CC=C3C=C2C=C1", "cid": 40300, "name": "Compound_40300", "mw": 206.29 }, { "smiles": "C1=CC=C(C=C1)C2=CSC(=N2)N.O.Br", "cid": 40301, "name": "Compound_40301", "mw": 275.17 }, { "smiles": "C1=CC=C(C=C1)C2=CSC(=N2)N", "cid": 40302, "name": "Compound_40302", "mw": 176.24 }, { "smiles": "CC(C)C(C(=O)CC(C)CCC(=O)C1=COC=C1)O", "cid": 40303, "name": "Compound_40303", "mw": 266.34 }, { "smiles": "C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC(=C(C=C4C=C3)O)OC)OC)OC.[Cl-]", "cid": 40304, "name": "Compound_40304", "mw": 385.85 }, { "smiles": "CC(C)C=CC1=CC(=CC(=C1O)C=CC(C)C)C=O", "cid": 40306, "name": "Compound_40306", "mw": 258.36 }, { "smiles": "CC1(CC2C3CCC4=CC(=O)CCC4C3CCC2(C1O)C)C", "cid": 40307, "name": "Compound_40307", "mw": 302.46 }, { "smiles": "COC1=CC=CC=C1CBr", "cid": 40308, "name": "Compound_40308", "mw": 201.06 }, { "smiles": "C[N+](C)(C)CC1CCCO1.[I-]", "cid": 40309, "name": "Compound_40309", "mw": 271.14 }, { "smiles": "CC(C)COC(=O)N(CO)CO", "cid": 40311, "name": "Compound_40311", "mw": 177.2 }, { "smiles": "CC(C(=O)O)NC(=O)N(CCCl)N=O", "cid": 40312, "name": "Compound_40312", "mw": 223.62 }, { "smiles": "CC(C)(C(=O)O)NC(=O)N(CCCl)N=O", "cid": 40313, "name": "Compound_40313", "mw": 237.64 }, { "smiles": "CN1C(SC2=C1C=C(C=C2)CC(=O)O)C3=CC=CC=C3", "cid": 40314, "name": "Compound_40314", "mw": 285.37 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)CCC(=O)O", "cid": 40315, "name": "Compound_40315", "mw": 283.35 }, { "smiles": "CC(C1=CC2=C(C=C1)SC(=N2)C3=CC=CC=C3)C(=O)O", "cid": 40316, "name": "Compound_40316", "mw": 283.35 }, { "smiles": "CCC(CO)N(CCN(C(CC)CO)N=O)N=O", "cid": 40317, "name": "Compound_40317", "mw": 262.31 }, { "smiles": "C1=CC=C(C=C1)CC(C(=O)O)NC(=O)N(CCCl)N=O", "cid": 40318, "name": "Compound_40318", "mw": 299.71 }, { "smiles": "C1=CC=C(C=C1)OC2=CC(=C(C=C2Cl)Cl)Cl", "cid": 40319, "name": "Compound_40319", "mw": 273.55 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=C(N3)N", "cid": 40320, "name": "Compound_40320", "mw": 237.26 }, { "smiles": "C1=CC=C(C(=C1)C#N)C2=NC3=C(O2)N=CC=C3", "cid": 40321, "name": "Compound_40321", "mw": 221.22 }, { "smiles": "C1=CC=C(C(=C1)C#N)C2=NC3=C(O2)C=CC=N3", "cid": 40322, "name": "Compound_40322", "mw": 221.22 }, { "smiles": "C1C(O1)CCCC2C(O2)CC3CO3", "cid": 40323, "name": "Compound_40323", "mw": 184.23 }, { "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C(Cl)Cl)C", "cid": 40324, "name": "Compound_40324", "mw": 379.28 }, { "smiles": "CC1([C@H]([C@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C(Cl)Cl)C", "cid": 40325, "name": "Compound_40325", "mw": 379.28 }, { "smiles": "CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "cid": 40326, "name": "Compound_40326", "mw": 391.29 }, { "smiles": "COC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C51", "cid": 40327, "name": "Compound_40327", "mw": 282.34 }, { "smiles": "CCCCCCCCCCCC=CCCCCC(=O)OC", "cid": 40328, "name": "Compound_40328", "mw": 296.5 }, { "smiles": "CCCC[NH+](CCCC)CC(C1=C2C(=C3C=C(C=CC3=C1)C(F)(F)F)C=CS2)O.[Cl-]", "cid": 40329, "name": "Compound_40329", "mw": 460.0 }, { "smiles": "CCCCN(CCCC)CC(C1=C2C(=C3C=C(C=CC3=C1)C(F)(F)F)C=CS2)O", "cid": 40330, "name": "Compound_40330", "mw": 423.54 }, { "smiles": "CN(C)C1CC(=C(C2=CC=CC=C12)C3=CC=CC=C3)S(=O)(=O)O", "cid": 40331, "name": "Compound_40331", "mw": 329.42 }, { "smiles": "C[NH+](C)[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC=CC=C3.[Cl-]", "cid": 40332, "name": "Compound_40332", "mw": 287.83 }, { "smiles": "C[NH+](C)[C@@H]1CC[C@](C2=CC=CC=C12)(C#N)C3=CC=CC=C3.[Cl-]", "cid": 40334, "name": "Compound_40334", "mw": 312.84 }, { "smiles": "CN(C)[C@@H]1CC[C@](C2=CC=CC=C12)(C#N)C3=CC=CC=C3", "cid": 40335, "name": "Compound_40335", "mw": 276.38 }, { "smiles": "C[NH+](C)[C@@H]1CCC(C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)N(C)C.[Cl-]", "cid": 40336, "name": "Compound_40336", "mw": 358.91 }, { "smiles": "CN(C)C1CCC(C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)N(C)C", "cid": 40337, "name": "Compound_40337", "mw": 322.45 }, { "smiles": "C[NH+](C)[C@@H]1CC[C@](C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)OC.[Cl-]", "cid": 40338, "name": "Compound_40338", "mw": 345.87 }, { "smiles": "CN(C)[C@@H]1CC[C@](C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)OC", "cid": 40339, "name": "Compound_40339", "mw": 309.41 }, { "smiles": "CCCCCCCC=CCCCCCCCCCC(=O)OC", "cid": 40340, "name": "Compound_40340", "mw": 310.52 }, { "smiles": "C1=CC(=CC(=C1)I)C(=O)NCC(=O)O", "cid": 40341, "name": "Compound_40341", "mw": 305.07 }, { "smiles": "CC(C)[C@]1(CCN2C[C@@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@H]2C1)O.Cl", "cid": 40342, "name": "Compound_40342", "mw": 383.96 }, { "smiles": "CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3F", "cid": 40344, "name": "Compound_40344", "mw": 318.74 }, { "smiles": "CC[NH2+]CCC1(OC2=CC=CC=C2O1)C.[Cl-]", "cid": 40345, "name": "Compound_40345", "mw": 243.73 }, { "smiles": "CCNCCC1(OC2=CC=CC=C2O1)C", "cid": 40346, "name": "Compound_40346", "mw": 207.27 }, { "smiles": "CCN(CC)CCNCCC1OC2=CC=CC=C2O1", "cid": 40348, "name": "Compound_40348", "mw": 264.37 }, { "smiles": "CCC1(OC2=CC=CC=C2O1)CCNCCN(CC)CC", "cid": 40350, "name": "Compound_40350", "mw": 292.42 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH2+]CC[NH+](C)C.[Cl-].[Cl-]", "cid": 40351, "name": "Compound_40351", "mw": 323.26 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCNCCN(C)C", "cid": 40352, "name": "Compound_40352", "mw": 250.34 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH+]3CCOCC3.[Cl-]", "cid": 40353, "name": "Compound_40353", "mw": 285.77 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCN3CCOCC3", "cid": 40354, "name": "Compound_40354", "mw": 249.31 }, { "smiles": "CC(C)NCCC1(OC2=CC=CC=C2O1)C", "cid": 40356, "name": "Compound_40356", "mw": 221.3 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH+]3CCN(CC3)C.[Cl-]", "cid": 40357, "name": "Compound_40357", "mw": 298.81 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCN3CCN(CC3)C", "cid": 40358, "name": "Compound_40358", "mw": 262.35 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCN(CCO)CCO", "cid": 40359, "name": "Compound_40359", "mw": 267.32 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH2+]CC3=CC=CC=C3.[Cl-]", "cid": 40360, "name": "Compound_40360", "mw": 305.8 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCNCC3=CC=CC=C3", "cid": 40361, "name": "Compound_40361", "mw": 269.34 }, { "smiles": "CC[NH+](CC)CC[NH2+]CCC1(OC2=C(O1)C=C(C=C2)Cl)C.[Cl-].[Cl-]", "cid": 40362, "name": "Compound_40362", "mw": 385.76 }, { "smiles": "CCN(CC)CCNCCC1(OC2=C(O1)C=C(C=C2)Cl)C", "cid": 40363, "name": "Compound_40363", "mw": 312.84 }, { "smiles": "CC1(OC2=C(O1)C=C(C=C2)[N+](=O)[O-])CC[NH+]3CCOCC3.[Cl-]", "cid": 40364, "name": "Compound_40364", "mw": 330.77 }, { "smiles": "CC1(OC2=C(O1)C=C(C=C2)[N+](=O)[O-])CCN3CCOCC3", "cid": 40365, "name": "Compound_40365", "mw": 294.31 }, { "smiles": "CC[NH+](CC)CC[NH2+]CCC1(OC2=CC(=C(C=C2O1)Br)Br)C.[Cl-].[Cl-]", "cid": 40366, "name": "Compound_40366", "mw": 509.11 }, { "smiles": "CCN(CC)CCNCCC1(OC2=CC(=C(C=C2O1)Br)Br)C", "cid": 40367, "name": "Compound_40367", "mw": 436.19 }, { "smiles": "CCN(CC)CCNCC1(OC2=CC=CC=C2O1)C", "cid": 40369, "name": "Compound_40369", "mw": 264.37 }, { "smiles": "CCN(CC)CCNCCC1(OC2=CC=CC=C2O1)C", "cid": 40371, "name": "Compound_40371", "mw": 278.4 }, { "smiles": "C[NH+](C)CCC1(OC2=CC=CC=C2O1)C3=CC=CC=C3.[Cl-]", "cid": 40372, "name": "Compound_40372", "mw": 305.81 }, { "smiles": "CN(C)CCC1(OC2=CC=CC=C2O1)C3=CC=CC=C3", "cid": 40373, "name": "Compound_40373", "mw": 269.34 }, { "smiles": "CCN(CC)CCNCCC1(OC2=C(O1)C=C(C=C2)C)C", "cid": 40375, "name": "Compound_40375", "mw": 292.42 }, { "smiles": "CC1(OC2=C(O1)C=C(C=C2)[NH3+])CC[NH+]3CCOCC3.[Cl-].[Cl-]", "cid": 40376, "name": "Compound_40376", "mw": 337.25 }, { "smiles": "CC1(OC2=C(O1)C=C(C=C2)N)CCN3CCOCC3", "cid": 40377, "name": "Compound_40377", "mw": 264.32 }, { "smiles": "CC(C)(C1=CC=C(C=C1)N2CCCCC2)O", "cid": 40378, "name": "Compound_40378", "mw": 219.33 }, { "smiles": "CCCC1=CN=CS1", "cid": 40379, "name": "Compound_40379", "mw": 127.21 }, { "smiles": "CCC1=C(N=CS1)C", "cid": 40380, "name": "Compound_40380", "mw": 127.21 }, { "smiles": "CC(=O)C1=CC=C(C=C1)N=NN(C)C", "cid": 40381, "name": "Compound_40381", "mw": 191.23 }, { "smiles": "CCC(C)CCCCCC1=CC=C(C=C1)O", "cid": 40383, "name": "Compound_40383", "mw": 220.36 }, { "smiles": "CCC(CC)(C1=CC=CC=C1)C(=O)OCCOCC[NH+](CC)CC.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O", "cid": 40384, "name": "Compound_40384", "mw": 527.61 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)NCC2=NC3=CC=CC=C3N2", "cid": 40385, "name": "Compound_40385", "mw": 267.29 }, { "smiles": "CC(CC1=CC=C(C=C1)C2=CC=CC=C2F)C(=O)O", "cid": 40387, "name": "Compound_40387", "mw": 258.29 }, { "smiles": "C[NH+](C)[C@@H]1CC[C@@](C2=CC=CC=C12)(C#N)C3=CC=CC=C3.[Cl-]", "cid": 40388, "name": "Compound_40388", "mw": 312.84 }, { "smiles": "CN(C)[C@@H]1CC[C@@](C2=CC=CC=C12)(C#N)C3=CC=CC=C3", "cid": 40389, "name": "Compound_40389", "mw": 276.38 }, { "smiles": "CN(C)CCO.C1=CC(=CN=C1)C(=O)O", "cid": 40390, "name": "Compound_40390", "mw": 212.25 }, { "smiles": "C#CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", "cid": 40391, "name": "Compound_40391", "mw": 308.77 }, { "smiles": "CCN(CC)CCN(C)CCC1(OC2=CC=CC=C2O1)C", "cid": 40393, "name": "Compound_40393", "mw": 292.42 }, { "smiles": "CC[NH+](CC)CC[NH2+]CCCC1(OC2=CC3=CC=CC=C3C=C2O1)C.[Cl-].[Cl-]", "cid": 40394, "name": "Compound_40394", "mw": 415.41 }, { "smiles": "CCN(CC)CCNCCCC1(OC2=CC3=CC=CC=C3C=C2O1)C", "cid": 40395, "name": "Compound_40395", "mw": 342.48 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH3+].[Cl-]", "cid": 40396, "name": "Compound_40396", "mw": 215.68 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCN", "cid": 40397, "name": "Compound_40397", "mw": 179.22 }, { "smiles": "C1=CC(=C(C(=C1)Cl)C=CC(=O)Cl)Cl", "cid": 40398, "name": "Compound_40398", "mw": 235.5 }, { "smiles": "C1=CC(=C(C(=C1C(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O", "cid": 40399, "name": "Compound_40399", "mw": 278.22 }, { "smiles": "CC(C)(C)C(C)([C@H]1C[C@@]23CC[C@]1(C4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O", "cid": 40400, "name": "Compound_40400", "mw": 467.65 }, { "smiles": "C1=CC(=C(C=C1[Hg])[N+](=O)[O-])[O-].O.[Na+]", "cid": 40401, "name": "Compound_40401", "mw": 378.69 }, { "smiles": "C1=CC(=C(C=C1[Hg])[N+](=O)[O-])O", "cid": 40402, "name": "Compound_40402", "mw": 338.69 }, { "smiles": "CC[NH+](CC)CCC(C(=O)NC1=CC=CC=C1)C(=O)NC2=CC=CC=C2.OS(=O)(=O)[O-]", "cid": 40405, "name": "Compound_40405", "mw": 451.55 }, { "smiles": "CCN(CC)CCC(C(=O)NC1=CC=CC=C1)C(=O)NC2=CC=CC=C2", "cid": 40406, "name": "Compound_40406", "mw": 353.47 }, { "smiles": "C[NH2+]C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2.[Cl-]", "cid": 40407, "name": "Compound_40407", "mw": 261.75 }, { "smiles": "CNC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2", "cid": 40408, "name": "Compound_40408", "mw": 225.29 }, { "smiles": "CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CC3=CC=CC=C3", "cid": 40409, "name": "Compound_40409", "mw": 343.45 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])O)N(CCO)CCO", "cid": 40411, "name": "Compound_40411", "mw": 242.23 }, { "smiles": "C[C@]12CCC3C([C@]1(CCC2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)CCl)C=O)O", "cid": 40412, "name": "Compound_40412", "mw": 480.99 }, { "smiles": "CC(C(=O)NC1=CC=CC=C1)OC2=CC3=CC=CC=C3C=C2", "cid": 40413, "name": "Compound_40413", "mw": 291.35 }, { "smiles": "C1CCN(C1)CCC23CC4CC(C2)CC(C4)C3.Cl", "cid": 40414, "name": "Compound_40414", "mw": 269.86 }, { "smiles": "C1CCN(C1)CCC23CC4CC(C2)CC(C4)C3", "cid": 40415, "name": "Compound_40415", "mw": 233.4 }, { "smiles": "C1CCN(CC1)CCC23CC4CC(C2)CC(C4)C3.Cl", "cid": 40416, "name": "Compound_40416", "mw": 283.89 }, { "smiles": "C1CCN(CC1)CCC23CC4CC(C2)CC(C4)C3", "cid": 40417, "name": "Compound_40417", "mw": 247.43 }, { "smiles": "CN1CCN(CC1)CCC23CC4CC(C2)CC(C4)C3.Cl.Cl", "cid": 40418, "name": "Compound_40418", "mw": 335.36 }, { "smiles": "CN1CCN(CC1)CCC23CC4CC(C2)CC(C4)C3", "cid": 40419, "name": "Compound_40419", "mw": 262.44 }, { "smiles": "C1COCCN1CCC23CC4CC(C2)CC(C4)C3.Cl", "cid": 40420, "name": "Compound_40420", "mw": 285.86 }, { "smiles": "C1COCCN1CCC23CC4CC(C2)CC(C4)C3", "cid": 40421, "name": "Compound_40421", "mw": 249.4 }, { "smiles": "CCNCCCC12CC3CC(C1)CC(C3)C2.Cl", "cid": 40422, "name": "Compound_40422", "mw": 257.85 }, { "smiles": "CCNCCCC12CC3CC(C1)CC(C3)C2", "cid": 40423, "name": "Compound_40423", "mw": 221.39 }, { "smiles": "CC(C)(C)NCCCC12CC3CC(C1)CC(C3)C2.Cl", "cid": 40424, "name": "Compound_40424", "mw": 285.9 }, { "smiles": "CC(C)(C)NCCCC12CC3CC(C1)CC(C3)C2", "cid": 40425, "name": "Compound_40425", "mw": 249.44 }, { "smiles": "C1CCN(C1)CCCC23CC4CC(C2)CC(C4)C3.Cl", "cid": 40426, "name": "Compound_40426", "mw": 283.89 }, { "smiles": "C1CCN(C1)CCCC23CC4CC(C2)CC(C4)C3", "cid": 40427, "name": "Compound_40427", "mw": 247.43 }, { "smiles": "C1CCN(CC1)CCCC23CC4CC(C2)CC(C4)C3.Cl", "cid": 40428, "name": "Compound_40428", "mw": 297.91 }, { "smiles": "C1CCN(CC1)CCCC23CC4CC(C2)CC(C4)C3", "cid": 40429, "name": "Compound_40429", "mw": 261.45 }, { "smiles": "CNCCCCC12CC3CC(C1)CC(C3)C2.Cl", "cid": 40430, "name": "Compound_40430", "mw": 257.85 }, { "smiles": "CNCCCCC12CC3CC(C1)CC(C3)C2", "cid": 40431, "name": "Compound_40431", "mw": 221.39 }, { "smiles": "CN(C)CCCCC12CC3CC(C1)CC(C3)C2.Cl", "cid": 40432, "name": "Compound_40432", "mw": 271.88 }, { "smiles": "CN(C)CCCCC12CC3CC(C1)CC(C3)C2", "cid": 40433, "name": "Compound_40433", "mw": 235.41 }, { "smiles": "CC(CCC12CC3CC(C1)CC(C3)C2)N(C)C.Cl", "cid": 40434, "name": "Compound_40434", "mw": 271.88 }, { "smiles": "CC(CCC12CC3CC(C1)CC(C3)C2)N(C)C", "cid": 40435, "name": "Compound_40435", "mw": 235.41 }, { "smiles": "CNCCC12CC3CC(C1)CC(C3)C2Cl.Cl", "cid": 40436, "name": "Compound_40436", "mw": 264.24 }, { "smiles": "CNCCC12CC3CC(C1)CC(C3)C2Cl", "cid": 40437, "name": "Compound_40437", "mw": 227.78 }, { "smiles": "CNCCC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4.Cl", "cid": 40438, "name": "Compound_40438", "mw": 305.89 }, { "smiles": "CNCCC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4", "cid": 40439, "name": "Compound_40439", "mw": 269.43 }, { "smiles": "CN(C)CCC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4.Cl", "cid": 40440, "name": "Compound_40440", "mw": 319.92 }, { "smiles": "CN(C)CCC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4", "cid": 40441, "name": "Compound_40441", "mw": 283.46 }, { "smiles": "CN(C)CCCC12CC3CC(C1)CC(C3)C2Br.Cl", "cid": 40442, "name": "Compound_40442", "mw": 336.74 }, { "smiles": "CN(C)CCCC12CC3CC(C1)CC(C3)C2Br", "cid": 40443, "name": "Compound_40443", "mw": 300.28 }, { "smiles": "CNCCCC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4.Cl", "cid": 40444, "name": "Compound_40444", "mw": 319.92 }, { "smiles": "CNCCCC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4", "cid": 40445, "name": "Compound_40445", "mw": 283.46 }, { "smiles": "CN(C)CCCC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4.Cl", "cid": 40446, "name": "Compound_40446", "mw": 333.95 }, { "smiles": "CN(C)CCCC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4", "cid": 40447, "name": "Compound_40447", "mw": 297.49 }, { "smiles": "CC(CC12CC3(CC(C1)(CC(C3)(C2Cl)C)C)C)NC.Cl", "cid": 40448, "name": "Compound_40448", "mw": 320.35 }, { "smiles": "CC(CC12CC3(CC(C1)(CC(C3)(C2Cl)C)C)C)NC", "cid": 40449, "name": "Compound_40449", "mw": 283.89 }, { "smiles": "CC(=O)CCCC(C)(C)C=C=CC(=O)C", "cid": 40450, "name": "Compound_40450", "mw": 208.3 }, { "smiles": "C1=C(C(=O)C1=O)O", "cid": 40452, "name": "Compound_40452", "mw": 98.06 }, { "smiles": "C1C(C(=O)N(C1=O)C2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C3=O", "cid": 40453, "name": "Compound_40453", "mw": 320.3 }, { "smiles": "CC1=C(C=C(C=C1)C(=O)NCC(=O)O)N(CCCl)CCCl", "cid": 40455, "name": "Compound_40455", "mw": 333.22 }, { "smiles": "CC1=C(C=C(C=C1)C(=O)NC(C)C(=O)O)N(CCCl)CCCl", "cid": 40457, "name": "Compound_40457", "mw": 347.24 }, { "smiles": "CCC[NH+](CCC)C1=C(C=CC(=C1)C(=O)[NH+]2C=C(N=C2)CC(C(=O)O)N)C.[Cl-].[Cl-]", "cid": 40458, "name": "Compound_40458", "mw": 445.39 }, { "smiles": "CCCN(CCC)C1=C(C=CC(=C1)C(=O)N2C=C(N=C2)CC(C(=O)O)N)C", "cid": 40459, "name": "Compound_40459", "mw": 372.47 }, { "smiles": "CCCSC1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)C4=CC=CC=C4NC3=O", "cid": 40460, "name": "Compound_40460", "mw": 452.62 }, { "smiles": "C[NH+]1CCC(=CC1)C(=O)OC.[Cl-]", "cid": 40461, "name": "Compound_40461", "mw": 191.66 }, { "smiles": "CN1CCC(=CC1)C(=O)OC", "cid": 40462, "name": "Compound_40462", "mw": 155.2 }, { "smiles": "CC1([C@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "cid": 40463, "name": "Compound_40463", "mw": 391.29 }, { "smiles": "CC1=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=CC1=[N+](C)C.[O-]Cl(=O)(=O)=O", "cid": 40464, "name": "Compound_40464", "mw": 403.82 }, { "smiles": "CC1CC(C23CC(C(C(O2)C(C)CCC(C4=C(C=CC(=C4)O)Br)OC)C)OC(=O)CC(OC(=O)CC1(O3)O)C(C)O)(C)C", "cid": 40465, "name": "Compound_40465", "mw": 671.62 }, { "smiles": "C1=CC(=CC=C1N=C(N)N[N+](=O)[O-])Cl", "cid": 40466, "name": "Compound_40466", "mw": 214.61 }, { "smiles": "C1=CC=C(C(=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl", "cid": 40467, "name": "Compound_40467", "mw": 291.99 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=CC(=C2Cl)Cl)Cl", "cid": 40468, "name": "Compound_40468", "mw": 326.44 }, { "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl", "cid": 40469, "name": "Compound_40469", "mw": 326.44 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl", "cid": 40470, "name": "Compound_40470", "mw": 326.44 }, { "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl", "cid": 40471, "name": "Compound_40471", "mw": 360.88 }, { "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl", "cid": 40472, "name": "Compound_40472", "mw": 395.33 }, { "smiles": "C1=CC(=C(C(=C1C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 40473, "name": "Compound_40473", "mw": 360.88 }, { "smiles": "C1=C(C=C(C(=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 40474, "name": "Compound_40474", "mw": 395.33 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl", "cid": 40475, "name": "Compound_40475", "mw": 395.33 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl", "cid": 40476, "name": "Compound_40476", "mw": 395.33 }, { "smiles": "C1=CC(=C(C(=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 40477, "name": "Compound_40477", "mw": 395.33 }, { "smiles": "C1=CC(=C(C(=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 40478, "name": "Compound_40478", "mw": 395.33 }, { "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "cid": 40479, "name": "Compound_40479", "mw": 360.88 }, { "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 40480, "name": "Compound_40480", "mw": 429.77 }, { "smiles": "C1=C(C=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 40481, "name": "Compound_40481", "mw": 395.33 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl", "cid": 40482, "name": "Compound_40482", "mw": 429.77 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "cid": 40483, "name": "Compound_40483", "mw": 429.77 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 40484, "name": "Compound_40484", "mw": 464.22 }, { "smiles": "C1=CC(=C(C(=C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 40485, "name": "Compound_40485", "mw": 429.77 }, { "smiles": "C[C@H]1CCC2([C@@H](C[C@H]([C@H](O2)C(C)C(=O)C3=CC=CN3)C)C)O[C@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC", "cid": 40486, "name": "Compound_40486", "mw": 523.63 }, { "smiles": "CCCCOP(=O)(N(C)C1=CC=CC=C1)OCCCC", "cid": 40487, "name": "Compound_40487", "mw": 299.35 }, { "smiles": "CN(C)CCC12CC3CC(C1)CC(C3)(C2)CCN(C)C.Cl.Cl", "cid": 40488, "name": "Compound_40488", "mw": 351.41 }, { "smiles": "CN(C)CCC12CC3CC(C1)CC(C3)(C2)CCN(C)C", "cid": 40489, "name": "Compound_40489", "mw": 278.48 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)(C2)CC(C)N(C)C)N(C)C.Cl.Cl", "cid": 40490, "name": "Compound_40490", "mw": 379.46 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)(C2)CC(C)N(C)C)N(C)C", "cid": 40491, "name": "Compound_40491", "mw": 306.54 }, { "smiles": "CC1=NN(C(=C1N=NC2=C(C=C(C3=CC=CC=C32)S(=O)(=O)[O-])[O-])[O-])C4=CC(=CC=C4)S(=O)(=O)[O-].[Na+].[Cr+3]", "cid": 40492, "name": "Compound_40492", "mw": 575.46 }, { "smiles": "CC1=C(C(=O)N(N1)C2=CC(=CC=C2)S(=O)(=O)O)N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)O)O", "cid": 40493, "name": "Compound_40493", "mw": 504.5 }, { "smiles": "C1C(O1)C2=CC=C(C=C2)C#N", "cid": 40494, "name": "Compound_40494", "mw": 145.16 }, { "smiles": "CC(C)C(OC)(OC)OC", "cid": 40495, "name": "Compound_40495", "mw": 148.2 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl", "cid": 40496, "name": "Compound_40496", "mw": 360.88 }, { "smiles": "C(C(C(=C(Cl)Cl)Cl)Cl)Cl", "cid": 40497, "name": "Compound_40497", "mw": 228.33 }, { "smiles": "C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)N", "cid": 40498, "name": "Compound_40498", "mw": 331.37 }, { "smiles": "CC(C)C1CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O", "cid": 40499, "name": "Compound_40499", "mw": 317.17 }, { "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "cid": 40500, "name": "Compound_40500", "mw": 395.33 }, { "smiles": "CN(C)CC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)OC", "cid": 40502, "name": "Compound_40502", "mw": 295.34 }, { "smiles": "CCN(CC)CC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)OC", "cid": 40503, "name": "Compound_40503", "mw": 323.39 }, { "smiles": "COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)CN4CCCC4", "cid": 40504, "name": "Compound_40504", "mw": 321.38 }, { "smiles": "C[NH+](C)CC1=C(C=CC2=CC3=CC=CC=C3C=C21)OC.[Cl-]", "cid": 40505, "name": "Compound_40505", "mw": 301.82 }, { "smiles": "CN(C)CC1=C(C=CC2=CC3=CC=CC=C3C=C21)OC", "cid": 40506, "name": "Compound_40506", "mw": 265.36 }, { "smiles": "CC[NH+](CC)CC1=C(C=CC2=CC3=CC=CC=C3C=C21)OC.[Cl-]", "cid": 40507, "name": "Compound_40507", "mw": 329.87 }, { "smiles": "CCN(CC)CC1=C(C=CC2=CC3=CC=CC=C3C=C21)OC", "cid": 40508, "name": "Compound_40508", "mw": 293.41 }, { "smiles": "COC1=C(C2=CC3=CC=CC=C3C=C2C=C1)C[NH+]4CCCC4.[Cl-]", "cid": 40509, "name": "Compound_40509", "mw": 327.86 }, { "smiles": "COC1=C(C2=CC3=CC=CC=C3C=C2C=C1)CN4CCCC4", "cid": 40510, "name": "Compound_40510", "mw": 291.39 }, { "smiles": "COC1=C(C2=CC3=CC=CC=C3C=C2C=C1)CN4CCCCC4", "cid": 40511, "name": "Compound_40511", "mw": 305.42 }, { "smiles": "CCCCN(CCCCOC(=O)C)N=O", "cid": 40512, "name": "Compound_40512", "mw": 216.28 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC(=CC3=C2O)N=O)O", "cid": 40513, "name": "Compound_40513", "mw": 239.23 }, { "smiles": "C1=CC(=CC=C1SSC(Cl)(Cl)Cl)Cl", "cid": 40514, "name": "Compound_40514", "mw": 294.05 }, { "smiles": "C1=CC=C(C=C1)SSC(Cl)(Cl)Cl", "cid": 40515, "name": "Compound_40515", "mw": 259.61 }, { "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl", "cid": 40517, "name": "Compound_40517", "mw": 360.88 }, { "smiles": "C1CN2CC3=CCOC4CC(=[N+]5C6C4C3CC2C61C7=CC=CC=C75)O.[I-]", "cid": 40518, "name": "Compound_40518", "mw": 462.33 }, { "smiles": "CC(C)OC(=O)C(C)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2", "cid": 40520, "name": "Compound_40520", "mw": 363.82 }, { "smiles": "CC(C(=O)OC)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2", "cid": 40521, "name": "Compound_40521", "mw": 335.76 }, { "smiles": "CC(=O)OC1CCCCN(C1)C", "cid": 40522, "name": "Compound_40522", "mw": 171.24 }, { "smiles": "CNCCCC12CC3CC(C1)CC(C3)C2O.Cl", "cid": 40523, "name": "Compound_40523", "mw": 259.82 }, { "smiles": "CNCCCC12CC3CC(C1)CC(C3)C2O", "cid": 40524, "name": "Compound_40524", "mw": 223.36 }, { "smiles": "CCOC(=O)C(=O)NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C", "cid": 40525, "name": "Compound_40525", "mw": 303.32 }, { "smiles": "CC(C1=CC=C(C=C1)C2OC3=CC=CC=C3S2)C(=O)O", "cid": 40526, "name": "Compound_40526", "mw": 286.35 }, { "smiles": "CC1(C2CCC1(C(=O)C2=CC3=CC=C(C=C3)[N+](C)(C)C)C)C.CS(=O)(=O)[O-]", "cid": 40527, "name": "Compound_40527", "mw": 393.55 }, { "smiles": "C[C@H]1[C@H]([C@H](CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C(=O)C)O)N)O.Cl", "cid": 40529, "name": "Compound_40529", "mw": 549.96 }, { "smiles": "C[C@H]1[C@H]([C@H](CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C(=O)C)O)N)O", "cid": 40530, "name": "Compound_40530", "mw": 513.5 }, { "smiles": "C[N+]1=CC=CC=C1C2=CC=CC=C2.[I-]", "cid": 40531, "name": "Compound_40531", "mw": 297.14 }, { "smiles": "C[NH+](C)C[C@@H]1C2CCC(C1C3=CC(=C(C=C3)Cl)Cl)CC2.[Cl-]", "cid": 40533, "name": "Compound_40533", "mw": 348.75 }, { "smiles": "CN(C)C[C@@H]1C2CCC(C1C3=CC(=C(C=C3)Cl)Cl)CC2", "cid": 40534, "name": "Compound_40534", "mw": 312.28 }, { "smiles": "C[NH+](C)C[C@@H]1C2CCC(C1C3=CC=C(C=C3)Cl)CC2.[Cl-]", "cid": 40535, "name": "Compound_40535", "mw": 314.3 }, { "smiles": "CN(C)C[C@@H]1C2CCC(C1C3=CC=C(C=C3)Cl)CC2", "cid": 40536, "name": "Compound_40536", "mw": 277.84 }, { "smiles": "C[NH+](C)C[C@@H]1C2CCC(C1C3=CC=CC=C3)CC2.[Cl-]", "cid": 40537, "name": "Compound_40537", "mw": 279.86 }, { "smiles": "CN(C)CC1C2CCC(C1C3=CC=CC=C3)CC2", "cid": 40538, "name": "Compound_40538", "mw": 243.39 }, { "smiles": "C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1", "cid": 40539, "name": "Compound_40539", "mw": 189.13 }, { "smiles": "C1CC(OC1)COCCOCCO", "cid": 40540, "name": "Compound_40540", "mw": 190.24 }, { "smiles": "CC(=O)C1=CC2=C(O1)C=C(C=C2)OC", "cid": 40541, "name": "Compound_40541", "mw": 190.2 }, { "smiles": "C1=CC(=CC=C1NN=C[N+](=O)[O-])Cl", "cid": 40542, "name": "Compound_40542", "mw": 199.6 }, { "smiles": "CC(C)OC(=O)NC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 40543, "name": "Compound_40543", "mw": 282.55 }, { "smiles": "C(C1(C2C(C(C1(C(C2(Cl)Cl)Cl)C(Cl)Cl)Cl)Cl)CCl)Cl", "cid": 40544, "name": "Compound_40544", "mw": 448.26 }, { "smiles": "C1C2=CC3=CC=CC=C3N=C2C4=C(S1)C=CC(=C4)F", "cid": 40545, "name": "Compound_40545", "mw": 267.33 }, { "smiles": "C1=CC=C2C(=C1)C3=CSC4=C(C3=N2)C=C(C=C4)F", "cid": 40546, "name": "Compound_40546", "mw": 253.3 }, { "smiles": "C1C2=CC3=CC=CC=C3N=C2C4=C(S1)C=C(C=C4)F", "cid": 40547, "name": "Compound_40547", "mw": 267.33 }, { "smiles": "CC1=C2CSC3=C(C2=NC4=CC=CC=C14)C=CC(=C3)F", "cid": 40548, "name": "Compound_40548", "mw": 281.35 }, { "smiles": "C1=CC=C2C(=C1)C3=CSC4=C(C3=N2)C=CC(=C4)F", "cid": 40549, "name": "Compound_40549", "mw": 253.3 }, { "smiles": "C1C2=CC3=CC=CC=C3N=C2C4=C(S1)C(=CC=C4)F", "cid": 40550, "name": "Compound_40550", "mw": 267.33 }, { "smiles": "CC1=C2CSC3=C(C2=NC4=CC=CC=C14)C=CC=C3F", "cid": 40551, "name": "Compound_40551", "mw": 281.36 }, { "smiles": "C1=CC=C2C(=C1)C3=CSC4=C(C3=N2)C=CC=C4F", "cid": 40552, "name": "Compound_40552", "mw": 253.3 }, { "smiles": "CN(C)C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3", "cid": 40553, "name": "Compound_40553", "mw": 313.79 }, { "smiles": "C1COCC[NH+]1CN(C(=O)C2=CC=CC=C2)O.[Cl-]", "cid": 40554, "name": "Compound_40554", "mw": 272.73 }, { "smiles": "CCC(=C)Cl", "cid": 40555, "name": "Compound_40555", "mw": 90.55 }, { "smiles": "CCCOC(CBr)C1=CC=CC=C1", "cid": 40556, "name": "Compound_40556", "mw": 243.14 }, { "smiles": "CCOC(=O)C(=O)NP(=O)(OC)SC", "cid": 40557, "name": "Compound_40557", "mw": 241.2 }, { "smiles": "C([C@H]([C@H]([C@@H]([C@@H](CN=[N+]=[N-])O)O)O)O)N=[N+]=[N-]", "cid": 40558, "name": "Compound_40558", "mw": 232.2 }, { "smiles": "C1CC[NH+](CC1)CC(C(C(C(C[NH+]2CCCCC2)O)O)O)O.[Cl-].[Cl-]", "cid": 40559, "name": "Compound_40559", "mw": 389.36 }, { "smiles": "C1CCN(CC1)CC(C(C(C(CN2CCCCC2)O)O)O)O", "cid": 40560, "name": "Compound_40560", "mw": 316.44 }, { "smiles": "C1COCC[NH+]1CC(C(C(C(C[NH+]2CCOCC2)O)O)O)O.[Cl-].[Cl-]", "cid": 40561, "name": "Compound_40561", "mw": 393.31 }, { "smiles": "C1COCCN1CC(C(C(C(CN2CCOCC2)O)O)O)O", "cid": 40562, "name": "Compound_40562", "mw": 320.39 }, { "smiles": "C[NH+](C)CC(C(C(C(C[NH+](C)C)O)O)O)O.[Cl-].[Cl-]", "cid": 40563, "name": "Compound_40563", "mw": 309.23 }, { "smiles": "CN(C)CC(C(C(C(CN(C)C)O)O)O)O", "cid": 40564, "name": "Compound_40564", "mw": 236.31 }, { "smiles": "CC[NH+](CC)CC(C(C(C(C[NH+](CC)CC)O)O)O)O.[Cl-].[Cl-]", "cid": 40565, "name": "Compound_40565", "mw": 365.34 }, { "smiles": "CCN(CC)CC(C(C(C(CN(CC)CC)O)O)O)O", "cid": 40566, "name": "Compound_40566", "mw": 292.42 }, { "smiles": "CN(C)CCCNC1=C2C(=C(C=C1)NCCCN(C)C)C(=O)C3=CC=CC=C3C2=O", "cid": 40567, "name": "Compound_40567", "mw": 408.55 }, { "smiles": "CC[NH+](CC)CCN1C2=C3C(=C(C=C2)C)SC4=CC=CC=C4C3=N1.CS(=O)(=O)[O-]", "cid": 40568, "name": "Compound_40568", "mw": 433.6 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OC", "cid": 40569, "name": "Compound_40569", "mw": 256.3 }, { "smiles": "CC(=NO)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 40570, "name": "Compound_40570", "mw": 225.24 }, { "smiles": "COC(=O)N1CC2CCCC(C1)C2(C3=CC=CC=C3)OC", "cid": 40573, "name": "Compound_40573", "mw": 289.38 }, { "smiles": "CCOC(=O)N1CC2CCCC(C1)C2(C3=CC=CC=C3)OC", "cid": 40574, "name": "Compound_40574", "mw": 303.4 }, { "smiles": "CCOC(=O)N1CC2CCCC(C1)C2(C3=CC(=CC=C3)OC)OC", "cid": 40575, "name": "Compound_40575", "mw": 333.43 }, { "smiles": "CN1C2=C(C=C(C=C2)CNC=O)C3=CC=CC=C31", "cid": 40576, "name": "Compound_40576", "mw": 238.29 }, { "smiles": "CCN1C2=C(C=C(C=C2)C(C)NC=O)C3=CC=CC=C31", "cid": 40577, "name": "Compound_40577", "mw": 266.34 }, { "smiles": "CCCN1C2=C(C=C(C=C2)C(C)NC=O)C3=CC=CC=C31", "cid": 40578, "name": "Compound_40578", "mw": 280.37 }, { "smiles": "CCN1C2=C(C=C(C=C2)C(C3=CC=CC=C3)NC=O)C4=CC=CC=C41", "cid": 40579, "name": "Compound_40579", "mw": 328.42 }, { "smiles": "C1C2CC3CC1CC(C2)C3NC4=CC=CC=C4", "cid": 40580, "name": "Compound_40580", "mw": 227.35 }, { "smiles": "C1C2CC3CC1CC(C2)C3NCC4=CC=CC=C4.Cl", "cid": 40581, "name": "Compound_40581", "mw": 277.84 }, { "smiles": "C1C2CC3CC1CC(C2)C3NCC4=CC=CC=C4", "cid": 40582, "name": "Compound_40582", "mw": 241.38 }, { "smiles": "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C", "cid": 40585, "name": "Compound_40585", "mw": 505.21 }, { "smiles": "CC1C2=C(CC(O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O", "cid": 40586, "name": "Compound_40586", "mw": 302.28 }, { "smiles": "CC1[C@@]2(C(C[C@@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O)O", "cid": 40587, "name": "Compound_40587", "mw": 320.3 }, { "smiles": "CCC(CC=C)(CC=C)O", "cid": 40588, "name": "Compound_40588", "mw": 140.23 }, { "smiles": "CCC1=NN(C(=O)N1CC)CCCN2CCN(CC2)C3=CC(=CC=C3)Cl", "cid": 40589, "name": "Compound_40589", "mw": 377.92 }, { "smiles": "CCOC=C(C(=O)C(=O)OCC)C(=O)OCC", "cid": 40590, "name": "Compound_40590", "mw": 244.24 }, { "smiles": "CCCC(C)C1(C(=O)NC(=O)NC1=O)C", "cid": 40592, "name": "Compound_40592", "mw": 212.25 }, { "smiles": "CCCC(C)C1(C(=O)NC(=O)NC1=O)CCC", "cid": 40593, "name": "Compound_40593", "mw": 240.3 }, { "smiles": "CCOC(C1=CC=CC=C1)C2=NCC(N2)(C)C", "cid": 40594, "name": "Compound_40594", "mw": 232.33 }, { "smiles": "CCOC(C1=CC(=C(C=C1)Cl)Cl)C2=NCC(N2)(C)C", "cid": 40595, "name": "Compound_40595", "mw": 301.22 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC3=NC=NC4=C3NC=N4", "cid": 40596, "name": "Compound_40596", "mw": 321.34 }, { "smiles": "C1C[NH+](CCC1NC(=O)C2=CC=CC=C2)CC3=CC=CC=C3.[Cl-]", "cid": 40597, "name": "Compound_40597", "mw": 330.86 }, { "smiles": "C1CN(CCC1NC(=O)C2=CC=CC=C2)CC3=CC=CC=C3", "cid": 40598, "name": "Compound_40598", "mw": 294.4 }, { "smiles": "CNCCC1=CSC2=CC=CC=C21", "cid": 40599, "name": "Compound_40599", "mw": 191.3 }, { "smiles": "C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O", "cid": 40600, "name": "Compound_40600", "mw": 454.53 }, { "smiles": "C1=C(C(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-]", "cid": 40601, "name": "Compound_40601", "mw": 273.12 }, { "smiles": "C1=CC=C(C=C1)C(C#CC#CCCO)(C2=CC=CC=C2)O", "cid": 40602, "name": "Compound_40602", "mw": 276.33 }, { "smiles": "CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC.C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O", "cid": 40603, "name": "Compound_40603", "mw": 534.61 }, { "smiles": "CC1=CC2=C(C(=O)[C@]([C@H](C2=CO1)O)(C)O)C=O", "cid": 40604, "name": "Compound_40604", "mw": 236.22 }, { "smiles": "CC(=O)NC1=NN=C(S1)SC2=NC=NC3=C2NC=N3", "cid": 40605, "name": "Compound_40605", "mw": 293.34 }, { "smiles": "C1=CC(=CC(=C1)N)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 40606, "name": "Compound_40606", "mw": 214.22 }, { "smiles": "COC1=C(C=C(C=C1)CCN2C(=O)CSC2=NN=CC3=CC=CC=C3)OC", "cid": 40608, "name": "Compound_40608", "mw": 383.47 }, { "smiles": "COC1=C(C=C(C=C1)CCN2C(=O)CSC2=NN=CC3=CC=CC=C3Cl)OC", "cid": 40609, "name": "Compound_40609", "mw": 417.92 }, { "smiles": "COC1=C(C=C(C=C1)CCN2C(=O)CSC2=NN=CC3=CC=C(C=C3)Cl)OC", "cid": 40610, "name": "Compound_40610", "mw": 417.92 }, { "smiles": "COC1=CC=C(C=C1)C=NN=C2N(C(=O)CS2)CCC3=CC(=C(C=C3)OC)OC", "cid": 40611, "name": "Compound_40611", "mw": 413.5 }, { "smiles": "COC1=C(C=C(C=C1)CCN2C(=O)CSC2=NN=CC3=CC(=C(C=C3)OC)OC)OC", "cid": 40612, "name": "Compound_40612", "mw": 443.53 }, { "smiles": "CN(C)C1=CC=C(C=C1)C=NN=C2N(C(=O)CS2)CCC3=CC(=C(C=C3)OC)OC", "cid": 40613, "name": "Compound_40613", "mw": 426.54 }, { "smiles": "CCCCCCCCCCCC(=O)OC1=C(C(=O)C2=CC=CC=C21)C3=C(C=C(C=C3C)C)C", "cid": 40615, "name": "Compound_40615", "mw": 446.63 }, { "smiles": "C1CC(=O)C=C1Cl", "cid": 40616, "name": "Compound_40616", "mw": 116.55 }, { "smiles": "CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OCC)OCC", "cid": 40617, "name": "Compound_40617", "mw": 355.58 }, { "smiles": "CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C", "cid": 40618, "name": "Compound_40618", "mw": 303.14 }, { "smiles": "C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Co+2]", "cid": 40619, "name": "Compound_40619", "mw": 248.06 }, { "smiles": "C[NH+]1CCC2=CC=CC=C2C1.[Cl-]", "cid": 40620, "name": "Compound_40620", "mw": 183.68 }, { "smiles": "C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Zn+2]", "cid": 40621, "name": "Compound_40621", "mw": 254.51 }, { "smiles": "C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Pb+2]", "cid": 40622, "name": "Compound_40622", "mw": 396.32 }, { "smiles": "C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Hg+2]", "cid": 40623, "name": "Compound_40623", "mw": 389.71 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=C2O)N=O)O", "cid": 40624, "name": "Compound_40624", "mw": 189.17 }, { "smiles": "CS(=O)(=O)C1=CC=CC2=C1C=CC=C2S(=O)(=O)C", "cid": 40625, "name": "Compound_40625", "mw": 284.36 }, { "smiles": "CSC1=CC=CC2=C1C=CC=C2S(=O)(=O)Cl", "cid": 40626, "name": "Compound_40626", "mw": 272.78 }, { "smiles": "C1=CC(=CC=C1C2=CC(=CC(=C2)CC(=O)O)O)Cl", "cid": 40627, "name": "Compound_40627", "mw": 262.69 }, { "smiles": "C1=CC=C(C=C1)C2C=CC(=O)O2", "cid": 40628, "name": "Compound_40628", "mw": 160.17 }, { "smiles": "C[C@](C1C[C@@]23CCC1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O", "cid": 40630, "name": "Compound_40630", "mw": 467.65 }, { "smiles": "CCCCCCC(=CC#N)C", "cid": 40631, "name": "Compound_40631", "mw": 151.25 }, { "smiles": "CC1=CN(C(=O)C=C1)C2=CC=CC=C2", "cid": 40632, "name": "Compound_40632", "mw": 185.23 }, { "smiles": "COC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)OC", "cid": 40633, "name": "Compound_40633", "mw": 290.75 }, { "smiles": "CC1=C(C2=C(CCC(O2)(C)C(=O)O)C(=C1O)C)C", "cid": 40634, "name": "Compound_40634", "mw": 250.29 }, { "smiles": "CC(=O)OCN(C(C)(C)C)N=O", "cid": 40635, "name": "Compound_40635", "mw": 174.2 }, { "smiles": "CCCN(C(CC)OC(=O)C)N=O", "cid": 40636, "name": "Compound_40636", "mw": 188.23 }, { "smiles": "CC(=O)OC(C1=CC=CC=C1)N(C)N=O", "cid": 40637, "name": "Compound_40637", "mw": 208.22 }, { "smiles": "CC1C(=CC2=CC=CC=C12)C", "cid": 40638, "name": "Compound_40638", "mw": 144.22 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCCN(C)C)C(=O)OC(C)C", "cid": 40640, "name": "Compound_40640", "mw": 307.43 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCCN(C)C)C(=O)OCC(C)C", "cid": 40641, "name": "Compound_40641", "mw": 321.46 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCCN(C)C)C(=O)OCC2=CC=CC=C2", "cid": 40642, "name": "Compound_40642", "mw": 355.48 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)OCCN(C)C)C(=O)OC(C)C", "cid": 40643, "name": "Compound_40643", "mw": 365.47 }, { "smiles": "CCOC(=O)C1=C(C=CC(=C1OCC(=O)OCCN2CCCCC2)C(C)C)C", "cid": 40644, "name": "Compound_40644", "mw": 391.51 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)OCCN2CCCCC2)C(=O)OC(C)C", "cid": 40645, "name": "Compound_40645", "mw": 405.54 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(CNC(C)C)O)C(=O)OC", "cid": 40646, "name": "Compound_40646", "mw": 323.43 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(CNCC#C)O)C(=O)OC", "cid": 40647, "name": "Compound_40647", "mw": 319.4 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(CN(C)C)O)C(=O)OC", "cid": 40648, "name": "Compound_40648", "mw": 309.41 }, { "smiles": "CCN(CC)CC(COC1=C(C=CC(=C1C(=O)OC)C)C(C)C)O", "cid": 40649, "name": "Compound_40649", "mw": 337.46 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(CN2CCOCC2)O)C(=O)OC", "cid": 40650, "name": "Compound_40650", "mw": 351.44 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(CN2CCN(CC2)C)O)C(=O)OC", "cid": 40651, "name": "Compound_40651", "mw": 364.49 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)OC(C)CN(C)C)C(=O)OC", "cid": 40652, "name": "Compound_40652", "mw": 351.44 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)OCCCN(C)C)C(=O)OC", "cid": 40653, "name": "Compound_40653", "mw": 351.44 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)N)C(=O)OC", "cid": 40654, "name": "Compound_40654", "mw": 265.31 }, { "smiles": "CCN(CC)C(=O)COC1=C(C=CC(=C1C(=O)OC)C)C(C)C", "cid": 40655, "name": "Compound_40655", "mw": 321.42 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)NCCN(C)C)C(=O)OC", "cid": 40656, "name": "Compound_40656", "mw": 336.43 }, { "smiles": "CCN(CC)CCNC(=O)COC1=C(C=CC(=C1C(=O)OC)C)C(C)C", "cid": 40657, "name": "Compound_40657", "mw": 364.49 }, { "smiles": "CCN(CC)CCCNC(=O)COC1=C(C=CC(=C1C(=O)OC)C)C(C)C", "cid": 40658, "name": "Compound_40658", "mw": 378.51 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)OCCCN(C)C)C(=O)OC(C)C", "cid": 40659, "name": "Compound_40659", "mw": 379.5 }, { "smiles": "CCCOC1=C(C=CC(=C1C(=O)O)C)C(C)C", "cid": 40660, "name": "Compound_40660", "mw": 236.31 }, { "smiles": "CC[N+](CC)(CC)CCNC(=O)C.[I-]", "cid": 40661, "name": "Compound_40661", "mw": 314.21 }, { "smiles": "CCC(CN(C)C)C(=O)C1=CC=CC=C1", "cid": 40664, "name": "Compound_40664", "mw": 205.3 }, { "smiles": "CC(C)(CN(C)C)C(C1=CC=C(C=C1)Cl)O", "cid": 40665, "name": "Compound_40665", "mw": 241.76 }, { "smiles": "CC(C)(CN(C)C)C(C1=CC=C(C=C1)C2CCCCC2)O", "cid": 40666, "name": "Compound_40666", "mw": 289.46 }, { "smiles": "CCCC(CCC)C[NH2+]CC1=CC=CC=C1.[Cl-]", "cid": 40669, "name": "Compound_40669", "mw": 255.83 }, { "smiles": "CCCC(CCC)CNCC1=CC=CC=C1", "cid": 40670, "name": "Compound_40670", "mw": 219.37 }, { "smiles": "CCOC(=O)C1=C([NH+](C(=C(C1C2=CC=NC=C2)C(=O)OCC)C)C)C.[I-]", "cid": 40671, "name": "Compound_40671", "mw": 472.32 }, { "smiles": "CCOC(=O)C1=C(N(C(=C(C1C2=CC=NC=C2)C(=O)OCC)C)C)C", "cid": 40672, "name": "Compound_40672", "mw": 344.41 }, { "smiles": "CCCCS(=O)(=O)NC1=CC=C(C=C1)NC2=C3C=CC=CC3=[NH+]C4=CC=CC=C42.[Cl-]", "cid": 40673, "name": "Compound_40673", "mw": 441.98 }, { "smiles": "CCCCS(=O)(=O)NC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 40674, "name": "Compound_40674", "mw": 405.52 }, { "smiles": "CCS(=O)(=O)NC1=CC=C(C=C1)[NH2+]C2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C.CS(O)(O)[O-]", "cid": 40675, "name": "Compound_40675", "mw": 532.64 }, { "smiles": "CCS(=O)(=O)NC1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C", "cid": 40676, "name": "Compound_40676", "mw": 434.52 }, { "smiles": "CS(O)(O)O", "cid": 40677, "name": "Compound_40677", "mw": 98.12 }, { "smiles": "CCCS(=O)(=O)NC1=CC=C(C=C1)[NH2+]C2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C.CS(=O)(=O)[O-]", "cid": 40678, "name": "Compound_40678", "mw": 544.66 }, { "smiles": "CCCS(=O)(=O)NC1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C", "cid": 40679, "name": "Compound_40679", "mw": 448.55 }, { "smiles": "CCCCS(=O)(=O)NC1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C", "cid": 40680, "name": "Compound_40680", "mw": 462.58 }, { "smiles": "CCCCS(=O)(=O)NC1=CC=C(C=C1)N=C2C3=C(C=C(C=C3)NC(=O)C)[NH2+]C4=CC=CC=C42.CS(=O)(=O)[O-]", "cid": 40681, "name": "Compound_40681", "mw": 558.68 }, { "smiles": "CCCCCS(=O)(=O)NC1=CC=C(C=C1)[NH2+]C2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C.CS(=O)(=O)[O-]", "cid": 40682, "name": "Compound_40682", "mw": 572.71 }, { "smiles": "CCCCCS(=O)(=O)NC1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C", "cid": 40683, "name": "Compound_40683", "mw": 476.6 }, { "smiles": "CCCCCCS(=O)(=O)NC1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C", "cid": 40684, "name": "Compound_40684", "mw": 490.63 }, { "smiles": "CCCCCCS(=O)(=O)NC1=CC=C(C=C1)[NH2+]C2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C.CS(=O)(=O)[O-]", "cid": 40685, "name": "Compound_40685", "mw": 586.74 }, { "smiles": "CC(=O)NC1=CC2=NC3=CC=CC=C3C(=C2C=C1)[NH2+]C4=CC=C(C=C4)NS(=O)(=O)C.CS(=O)(=O)[O-]", "cid": 40686, "name": "Compound_40686", "mw": 516.6 }, { "smiles": "CC(=O)NC1=CC2=NC3=CC=CC=C3C(=C2C=C1)NC4=CC=C(C=C4)NS(=O)(=O)C", "cid": 40687, "name": "Compound_40687", "mw": 420.49 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C4=CC5=CC=CC=C5C=C4C3=O", "cid": 40688, "name": "Compound_40688", "mw": 280.33 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=NOC5=CC=CC=N5)CC[C@]34C", "cid": 40690, "name": "Compound_40690", "mw": 380.53 }, { "smiles": "CCCC(C)C1CO1", "cid": 40691, "name": "Compound_40691", "mw": 114.19 }, { "smiles": "C1CCN[C@H](C1)[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O", "cid": 40692, "name": "Compound_40692", "mw": 378.32 }, { "smiles": "CCOC(=O)C1=C(C=CC(=C1OCC(CNCC#C)O)C(C)C)C", "cid": 40693, "name": "Compound_40693", "mw": 333.43 }, { "smiles": "CCOC(=O)C1=C(C=CC(=C1OCC(=O)OCCCN(C)C)C(C)C)C", "cid": 40695, "name": "Compound_40695", "mw": 365.47 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(CNC(C)C)O)C(=O)OC(C)C", "cid": 40696, "name": "Compound_40696", "mw": 351.49 }, { "smiles": "CCCCOC(=O)C1=C(C=CC(=C1OCCN(C)C)C(C)C)C", "cid": 40697, "name": "Compound_40697", "mw": 321.46 }, { "smiles": "CCOC(=O)C1=C(C=CC(=C1OCC(CNC)O)C(C)C)C", "cid": 40698, "name": "Compound_40698", "mw": 309.41 }, { "smiles": "CCOC(=O)C1=C(C=CC(=C1OCC(CNC(C)C)O)C(C)C)C", "cid": 40699, "name": "Compound_40699", "mw": 337.46 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)NCCCN(C)C)C(=O)OC", "cid": 40700, "name": "Compound_40700", "mw": 350.46 }, { "smiles": "CC[N+](C)(CC)CCOCCC1CCC2CC1C2(C)C.[I-]", "cid": 40701, "name": "Compound_40701", "mw": 409.4 }, { "smiles": "CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C.[Br-]", "cid": 40703, "name": "Compound_40703", "mw": 591.43 }, { "smiles": "C1=CC=C(C=C1)C(=NO)C2=CC=CS2", "cid": 40705, "name": "Compound_40705", "mw": 203.27 }, { "smiles": "CCOC(=O)C(C)(C(=O)OCC)C(C)(C)C", "cid": 40706, "name": "Compound_40706", "mw": 230.3 }, { "smiles": "CC(=C1C2C1CCCC2)C", "cid": 40707, "name": "Compound_40707", "mw": 136.24 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC.[I-]", "cid": 40709, "name": "Compound_40709", "mw": 293.15 }, { "smiles": "C1C(=O)N(CN1C2=CC=CC=C2)C3=C(C=C(C=C3)S(=O)(=O)N)Cl", "cid": 40711, "name": "Compound_40711", "mw": 351.82 }, { "smiles": "C1C(=O)N(CN1C2=CC=CC=C2)C3=C(C=C(C=C3)S(=O)(=O)N)Br", "cid": 40712, "name": "Compound_40712", "mw": 396.27 }, { "smiles": "C=C(COC1=CC=CC=C1)Cl", "cid": 40713, "name": "Compound_40713", "mw": 168.62 }, { "smiles": "CCN(CC)CCCC#CCO", "cid": 40714, "name": "Compound_40714", "mw": 169.27 }, { "smiles": "CC[N+](CC)(CC)CCCC#CCO.[I-]", "cid": 40715, "name": "Compound_40715", "mw": 325.23 }, { "smiles": "CCC(C)(C#CCCC[N+](CC)(CC)CC)O.[I-]", "cid": 40717, "name": "Compound_40717", "mw": 367.31 }, { "smiles": "CC[N+](CC)(CC)CCCC#CC(C1=CC=CC=C1)O.[I-]", "cid": 40719, "name": "Compound_40719", "mw": 401.33 }, { "smiles": "C1CC[NH+](CC1)CCCC#CCO.[Cl-]", "cid": 40721, "name": "Compound_40721", "mw": 217.74 }, { "smiles": "C1CCN(CC1)CCCC#CCO", "cid": 40722, "name": "Compound_40722", "mw": 181.28 }, { "smiles": "CCCC#CC(C)(CC[NH+](CC)CC)O.[Cl-]", "cid": 40723, "name": "Compound_40723", "mw": 247.81 }, { "smiles": "CCCC#CC(C)(CCN(CC)CC)O", "cid": 40724, "name": "Compound_40724", "mw": 211.35 }, { "smiles": "CCCC#CC(C)(CC[NH+]1CCCCC1)O.[Cl-]", "cid": 40725, "name": "Compound_40725", "mw": 259.82 }, { "smiles": "CCCC#CC(C)(CCN1CCCCC1)O", "cid": 40726, "name": "Compound_40726", "mw": 223.36 }, { "smiles": "C1CC[NH+](CC1)CCCC#CC(C2=CC=CC=C2)O.[Cl-]", "cid": 40727, "name": "Compound_40727", "mw": 293.84 }, { "smiles": "C1CCN(CC1)CCCC#CC(C2=CC=CC=C2)O", "cid": 40728, "name": "Compound_40728", "mw": 257.38 }, { "smiles": "C1=CC(=CC(=C1)O)C(C#N)O", "cid": 40729, "name": "Compound_40729", "mw": 149.15 }, { "smiles": "C(CCl)N(CCCl)NC(=O)[C@H](CSSC[C@@H](C(=O)NN(CCCl)CCCl)[NH3+])[NH3+].[Br-].[Br-]", "cid": 40730, "name": "Compound_40730", "mw": 680.19 }, { "smiles": "C(CCl)N(CCCl)NC(=O)[C@H](CSSC[C@@H](C(=O)NN(CCCl)CCCl)N)N", "cid": 40731, "name": "Compound_40731", "mw": 518.36 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)NC=C2", "cid": 40732, "name": "Compound_40732", "mw": 159.19 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(CN2CCN(CC2)CCO)O)C(=O)OC(C)C", "cid": 40733, "name": "Compound_40733", "mw": 422.57 }, { "smiles": "CCN(CC)CCOC1=C(C=CC(=C1C(=O)O)C)C(C)C", "cid": 40734, "name": "Compound_40734", "mw": 293.41 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(CN2CCN(CC2)CCO)O)C(=O)OC", "cid": 40735, "name": "Compound_40735", "mw": 394.51 }, { "smiles": "CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC.[O-]Cl(=O)(=O)=O", "cid": 40736, "name": "Compound_40736", "mw": 417.85 }, { "smiles": "CCC1=C(C(=CC(=C1)Cl)CO)O", "cid": 40737, "name": "Compound_40737", "mw": 186.64 }, { "smiles": "CCC1=C(C(=CC(=C1)Cl)C)O", "cid": 40738, "name": "Compound_40738", "mw": 170.64 }, { "smiles": "CCC1=C(C(=CC(=C1)Cl)C(=O)O)O", "cid": 40739, "name": "Compound_40739", "mw": 200.62 }, { "smiles": "CCC1=C(C=CC(=C1)Cl)OC(=O)CCl", "cid": 40740, "name": "Compound_40740", "mw": 233.09 }, { "smiles": "CCCCNC1=CC(=C(C=C1)C(=O)OCCN(CC)CC)OCC", "cid": 40741, "name": "Compound_40741", "mw": 336.48 }, { "smiles": "C1CN(CC2=CC=CC=C21)CCN", "cid": 40742, "name": "Compound_40742", "mw": 176.26 }, { "smiles": "C[N+](C)(C)CCCOP(=O)([O-])OCC(Cl)(Cl)Cl", "cid": 40743, "name": "Compound_40743", "mw": 328.56 }, { "smiles": "CCOC(=O)C(CN1CCCCC1)(C2=CC=CC=C2)C(=O)OCC", "cid": 40745, "name": "Compound_40745", "mw": 333.43 }, { "smiles": "CN1CCNC1C2=CC=CC=C2", "cid": 40746, "name": "Compound_40746", "mw": 162.24 }, { "smiles": "CCCC(=O)OC1=CC(=C(C2=CC=CC=C21)OC(=O)CCC)C", "cid": 40747, "name": "Compound_40747", "mw": 314.38 }, { "smiles": "CC1C=CC2=NC3=C(CCCCC3)N4C2=C1C(=O)C4", "cid": 40748, "name": "Compound_40748", "mw": 254.33 }, { "smiles": "CCCC=CCOC(=O)CC", "cid": 40749, "name": "Compound_40749", "mw": 156.22 }, { "smiles": "CC(CO)[NH2+]C(C)CO.CC(C(=O)[O-])OC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 40750, "name": "Compound_40750", "mw": 402.7 }, { "smiles": "CC(CO)NC(C)CO", "cid": 40751, "name": "Compound_40751", "mw": 133.19 }, { "smiles": "CCC(CC(C)C)COC(=O)C(C)OC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 40752, "name": "Compound_40752", "mw": 381.73 }, { "smiles": "CC(CO)[NH3+].CC(C(=O)[O-])OC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 40753, "name": "Compound_40753", "mw": 344.62 }, { "smiles": "CCCCCCC(C)OC(=O)C(C)OC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 40754, "name": "Compound_40754", "mw": 381.73 }, { "smiles": "CCCCCCCCC=CCCCCCCCC[NH3+].CC(C(=O)[O-])OC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 40755, "name": "Compound_40755", "mw": 537.01 }, { "smiles": "CC[NH+](CC)CC.CC(C(=O)[O-])OC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 40756, "name": "Compound_40756", "mw": 370.7 }, { "smiles": "CC(CO)[NH+](C(C)CO)C(C)CO.CC(C(=O)[O-])OC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 40757, "name": "Compound_40757", "mw": 460.78 }, { "smiles": "CC(CO)N(C(C)CO)C(C)CO", "cid": 40758, "name": "Compound_40758", "mw": 191.27 }, { "smiles": "CCCCC(CC)COC(=O)C(C)OC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 40759, "name": "Compound_40759", "mw": 381.73 }, { "smiles": "CCCCCCCCCCCCC[NH3+].C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-]", "cid": 40760, "name": "Compound_40760", "mw": 454.87 }, { "smiles": "CCCCCCCCCCCCCN", "cid": 40761, "name": "Compound_40761", "mw": 199.38 }, { "smiles": "CC[NH+](CC)CCO.C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-]", "cid": 40762, "name": "Compound_40762", "mw": 372.68 }, { "smiles": "CCCCCCCCC=CCCCCCCCCNCCCN", "cid": 40764, "name": "Compound_40764", "mw": 324.6 }, { "smiles": "CCCCCC=CCC=CCCCCCCCC[NH+](C)C.C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-]", "cid": 40765, "name": "Compound_40765", "mw": 549.02 }, { "smiles": "CCCCCC=CCC=CCCCCCCCCN(C)C", "cid": 40766, "name": "Compound_40766", "mw": 293.54 }, { "smiles": "CCCCCCCCC=CCCCCCCCC[NH+](C)C.C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-]", "cid": 40767, "name": "Compound_40767", "mw": 551.04 }, { "smiles": "CCCCCCCCC=CCCCCCCCCN(C)C", "cid": 40768, "name": "Compound_40768", "mw": 295.55 }, { "smiles": "COC(=O)C1=CC=CC=C1OCC(CO)O", "cid": 40769, "name": "Compound_40769", "mw": 226.23 }, { "smiles": "C=CCC1(C(=O)N(C(=S)N(C1=O)C2CCCCC2)C3CCCCC3)CC=C", "cid": 40770, "name": "Compound_40770", "mw": 388.58 }, { "smiles": "C=CCC1(C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3CCCCC3)CC=C", "cid": 40771, "name": "Compound_40771", "mw": 366.46 }, { "smiles": "C(C(C(=O)O)C(=O)O)C(C(=O)O)N", "cid": 40772, "name": "Compound_40772", "mw": 191.14 }, { "smiles": "C1=CC=C(C=C1)OC(Cl)(Cl)Cl", "cid": 40773, "name": "Compound_40773", "mw": 211.47 }, { "smiles": "COC1=C(C(=CC(=C1Cl)Cl)Cl)Cl", "cid": 40774, "name": "Compound_40774", "mw": 245.92 }, { "smiles": "C1=CC(=CC=C1C(=O)NCC(CCl)O)[N+](=O)[O-]", "cid": 40775, "name": "Compound_40775", "mw": 258.66 }, { "smiles": "C1C(OC(O1)C2=CC=CC=C2[N+](=O)[O-])CCl", "cid": 40776, "name": "Compound_40776", "mw": 243.65 }, { "smiles": "CCC(C)OC(=O)C(C)OC1=CC(=C(C=C1Cl)Cl)Cl.CC(CO)OC(=O)C(C)OC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 40777, "name": "Compound_40777", "mw": 653.21 }, { "smiles": "CCC(C)OC(=O)C(C)OC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 40778, "name": "Compound_40778", "mw": 325.62 }, { "smiles": "CC(CO)OC(=O)C(C)OC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 40779, "name": "Compound_40779", "mw": 327.59 }, { "smiles": "CCC(C)OC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl.CC(CO)OC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 40780, "name": "Compound_40780", "mw": 625.16 }, { "smiles": "CCC(C)OC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 40781, "name": "Compound_40781", "mw": 311.59 }, { "smiles": "CC(CO)OC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 40782, "name": "Compound_40782", "mw": 313.56 }, { "smiles": "C(CC[NH2+]CCS)CC(C(=O)O)[NH3+].[Cl-].[Cl-]", "cid": 40783, "name": "Compound_40783", "mw": 279.23 }, { "smiles": "C(CCNCCS)CC(C(=O)O)N", "cid": 40784, "name": "Compound_40784", "mw": 206.31 }, { "smiles": "COP(=S)(C1=CC=CC=C1)OC2=C(C=CC(=C2)Cl)Cl", "cid": 40785, "name": "Compound_40785", "mw": 333.18 }, { "smiles": "CCC(CC)(CC)CC1=CC=CC=C1", "cid": 40786, "name": "Compound_40786", "mw": 190.33 }, { "smiles": "CC1=C(SC(=N1)C(C)C)C", "cid": 40787, "name": "Compound_40787", "mw": 155.27 }, { "smiles": "COC1=CC=CC=C1OC(C2=CC=CC=C2)C(=O)O", "cid": 40788, "name": "Compound_40788", "mw": 258.27 }, { "smiles": "CC1=CC=CC=C1OC(C2=CC=CC=C2)C(=O)O", "cid": 40789, "name": "Compound_40789", "mw": 242.27 }, { "smiles": "C[NH2+]CCOC(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 40790, "name": "Compound_40790", "mw": 277.8 }, { "smiles": "CNCCOC(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 40791, "name": "Compound_40791", "mw": 241.33 }, { "smiles": "CC(=O)N(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)NC", "cid": 40792, "name": "Compound_40792", "mw": 282.35 }, { "smiles": "CC1CCN(C(=N1)C)C", "cid": 40795, "name": "Compound_40795", "mw": 126.2 }, { "smiles": "CN1CC[C@H]2CCCC([C@@H]2C1)NC(=O)C3=CC=CC=C3OC", "cid": 40799, "name": "Compound_40799", "mw": 302.42 }, { "smiles": "CN1CC[C@H]2CCCC([C@@H]2C1)NC(=O)C3=CC=C(C=C3)OC", "cid": 40800, "name": "Compound_40800", "mw": 302.42 }, { "smiles": "CN1CC[C@H]2CCCC([C@@H]2C1)NC(=O)C3=CC(=C(C=C3)OC)OC", "cid": 40801, "name": "Compound_40801", "mw": 332.44 }, { "smiles": "CN1CC[C@H]2CCCC([C@@H]2C1)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 40802, "name": "Compound_40802", "mw": 362.47 }, { "smiles": "CN1CC[C@H]2CCCC([C@@H]2C1)NC(=O)C3=CC=CC=C3", "cid": 40803, "name": "Compound_40803", "mw": 272.39 }, { "smiles": "CN1CC[C@H]2CCCC([C@@H]2C1)NC(=O)C3=CC=C(C=C3)Cl", "cid": 40804, "name": "Compound_40804", "mw": 306.84 }, { "smiles": "CN1CC[C@H]2CCCC([C@@H]2C1)NC(=O)C3=CC(=C(C=C3)Cl)Cl", "cid": 40805, "name": "Compound_40805", "mw": 341.28 }, { "smiles": "CCCCOP(=O)(C)OCCOP(=O)(C=C)OCCOP(=O)(C)OCCCC", "cid": 40806, "name": "Compound_40806", "mw": 464.37 }, { "smiles": "COC1=CC=C(C=C1)S(=O)(=O)NNC(=O)C(=O)NNS(=O)(=O)C2=CC=CC=C2", "cid": 40807, "name": "Compound_40807", "mw": 428.45 }, { "smiles": "C1COCC[NH+]1CC2COC3=CC=CC=C3O2.[Cl-]", "cid": 40808, "name": "Compound_40808", "mw": 271.74 }, { "smiles": "CCC(C)OCCOCCOC(=O)C(C)OC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 40809, "name": "Compound_40809", "mw": 413.73 }, { "smiles": "CCCCCCCO.CCCCCC(C)O.CCCCC(CC)O", "cid": 40810, "name": "Compound_40810", "mw": 348.61 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl", "cid": 40811, "name": "Compound_40811", "mw": 321.97 }, { "smiles": "CC(=O)OC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C51", "cid": 40812, "name": "Compound_40812", "mw": 310.35 }, { "smiles": "C1=CC(=CN=C1)CNC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 40813, "name": "Compound_40813", "mw": 272.26 }, { "smiles": "CC1CC2=CC=CC(=C2C1)C", "cid": 40814, "name": "Compound_40814", "mw": 146.23 }, { "smiles": "CCCCOC(=O)C1(C2=CC=CC=C2C3=CC=CC=C31)O.CC1=C(C=CC(=C1)Cl)OCC(=O)OCCCCCC(C)C", "cid": 40815, "name": "Compound_40815", "mw": 595.18 }, { "smiles": "CCCCOC(=O)C1(C2=CC=CC=C2C3=CC=CC=C31)O", "cid": 40816, "name": "Compound_40816", "mw": 282.34 }, { "smiles": "C(CO[N+](=O)[O-])O[N+](=O)[O-].C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]", "cid": 40817, "name": "Compound_40817", "mw": 379.15 }, { "smiles": "C(CO[N+](=O)[O-])O[N+](=O)[O-]", "cid": 40818, "name": "Compound_40818", "mw": 152.06 }, { "smiles": "CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC5)C)C)C)C)C", "cid": 40819, "name": "Compound_40819", "mw": 370.67 }, { "smiles": "CCC(C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C", "cid": 40820, "name": "Compound_40820", "mw": 426.77 }, { "smiles": "C1CC2=C(C=C(N2C3=CC(=C(C=C3)O)C(=O)O)C4=CC=CC=C4)C5=CC=CC=C51", "cid": 40821, "name": "Compound_40821", "mw": 381.43 }, { "smiles": "CC[N+](C)(CC)CC(C)OCC[N+](C)(C)C.[I-].[I-]", "cid": 40822, "name": "Compound_40822", "mw": 486.22 }, { "smiles": "C1=CC(=CC=C1Br)[I+]C2=CC=C(C=C2)Br.[Cl-]", "cid": 40824, "name": "Compound_40824", "mw": 474.36 }, { "smiles": "CCCCC(C(=O)O)SC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C", "cid": 40826, "name": "Compound_40826", "mw": 352.54 }, { "smiles": "CC(=O)OC1=C(C=CC(=C1)[N+](=O)[O-])OC", "cid": 40827, "name": "Compound_40827", "mw": 211.17 }, { "smiles": "CC(CN(CC(C)O)N=O)O", "cid": 40828, "name": "Compound_40828", "mw": 162.19 }, { "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Br)N=C(N2)C(F)(F)F", "cid": 40829, "name": "Compound_40829", "mw": 333.92 }, { "smiles": "C1=C2C(=C(C(=C1Br)Cl)Br)N=C(N2)C(F)(F)F", "cid": 40830, "name": "Compound_40830", "mw": 378.37 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C3=[N+](ON=C23)[O-])S(=O)(=O)C4=CC=C(C=C4)C", "cid": 40831, "name": "Compound_40831", "mw": 444.49 }, { "smiles": "C1CCN(CC1)C2=CC=C(C3=NON=C23)S(=O)(=O)C4=CC=CC=C4", "cid": 40832, "name": "Compound_40832", "mw": 343.41 }, { "smiles": "CC(=O)CC1(C(=O)NC(=O)N(C1=O)C2CCCCC2)CC=C", "cid": 40833, "name": "Compound_40833", "mw": 306.36 }, { "smiles": "C1=CSC(=C1)CCC[NH3+].[Cl-]", "cid": 40834, "name": "Compound_40834", "mw": 177.7 }, { "smiles": "C1=CSC(=C1)CCCN", "cid": 40835, "name": "Compound_40835", "mw": 141.24 }, { "smiles": "C[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O[Si](C)(C3=CC=CC=C3)Cl", "cid": 40836, "name": "Compound_40836", "mw": 369.01 }, { "smiles": "C1=CC=C(C=C1)C(C#N)[NH3+].[Cl-]", "cid": 40837, "name": "Compound_40837", "mw": 168.63 }, { "smiles": "C1=CC=C(C=C1)C(C#N)N", "cid": 40838, "name": "Compound_40838", "mw": 132.17 }, { "smiles": "CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O", "cid": 40839, "name": "Compound_40839", "mw": 753.94 }, { "smiles": "COC1=CC=C(C=C1)C=CNC=O", "cid": 40840, "name": "Compound_40840", "mw": 177.2 }, { "smiles": "C[C@]12CCCCC[C@H](C1N)CC3=C2C=C(C=C3)O", "cid": 40841, "name": "Compound_40841", "mw": 245.37 }, { "smiles": "C1=CC(=C(C(=C1)[N+](=O)[O-])[Hg])C(=O)O", "cid": 40842, "name": "Compound_40842", "mw": 366.7 }, { "smiles": "CN(C)C=NC1=CC=C(C=C1)N(C)C", "cid": 40843, "name": "Compound_40843", "mw": 191.28 }, { "smiles": "CNC=[N+](C)C1=C(C=C(C=C1)Cl)Cl.[Cl-]", "cid": 40844, "name": "Compound_40844", "mw": 253.56 }, { "smiles": "C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)[C@@H](C)OC1[C@@H](C(O[C@H](C1NC(=O)C)O)CO)O", "cid": 40846, "name": "Compound_40846", "mw": 492.48 }, { "smiles": "CCCCC1=C(CC(=O)C1)OC", "cid": 40847, "name": "Compound_40847", "mw": 168.24 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CC(CN)N", "cid": 40849, "name": "Compound_40849", "mw": 189.26 }, { "smiles": "CNC[C@H](CC1=CNC2=CC=CC=C21)N", "cid": 40850, "name": "Compound_40850", "mw": 203.29 }, { "smiles": "CCN(CC)C[C@H](CC1=CNC2=CC=CC=C21)N", "cid": 40851, "name": "Compound_40851", "mw": 245.37 }, { "smiles": "CC(CN(C)C)C1(CCCCC1C2=CC=CC=C2)C(=O)OC.Cl", "cid": 40852, "name": "Compound_40852", "mw": 339.91 }, { "smiles": "CC(CN(C)C)C1(CCCCC1C2=CC=CC=C2)C(=O)OC", "cid": 40853, "name": "Compound_40853", "mw": 303.45 }, { "smiles": "COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3", "cid": 40854, "name": "Compound_40854", "mw": 315.35 }, { "smiles": "CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC([C@@H]5C6=CC(=O)OC6)OC=O)O)C)C)O)O", "cid": 40855, "name": "Compound_40855", "mw": 548.67 }, { "smiles": "C1=CC2=C(C(=C1)OCC(COC3=CC=C(C=C3)C#N)O)C(=O)C=C(O2)C4=NNN=N4", "cid": 40857, "name": "Compound_40857", "mw": 405.37 }, { "smiles": "C1=CC=C2C(=C1)C3C=COC3O2", "cid": 40858, "name": "Compound_40858", "mw": 160.17 }, { "smiles": "CC1=NC(=CS1)C2=CC=C(O2)[N+](=O)[O-]", "cid": 40859, "name": "Compound_40859", "mw": 210.21 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=CC2=CSC(=N2)NC=O", "cid": 40860, "name": "Compound_40860", "mw": 265.25 }, { "smiles": "CC1(C2C[NH+](CCC2C3=CC=CC=C31)C)C.[Cl-]", "cid": 40862, "name": "Compound_40862", "mw": 251.8 }, { "smiles": "CC1(C2CN(CCC2C3=CC=CC=C31)C)C", "cid": 40863, "name": "Compound_40863", "mw": 215.34 }, { "smiles": "C[NH+]1C2CCC1[C@@H]3[C@H](C2)C4=C(C3=O)C=CC(=C4)OC.[Cl-]", "cid": 40864, "name": "Compound_40864", "mw": 293.79 }, { "smiles": "CN1C2CCC1[C@@H]3[C@H](C2)C4=C(C3=O)C=CC(=C4)OC", "cid": 40865, "name": "Compound_40865", "mw": 257.33 }, { "smiles": "C[NH+]1C2CCC1[C@H]3CC4=C([C@H]3C2)C=C(C=C4)OC.OS(=O)(=O)[O-]", "cid": 40866, "name": "Compound_40866", "mw": 341.43 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[O-].C[NH+]1C2CCC1[C@H]3CC4=C([C@H]3C2)C=CC(=C4)OC", "cid": 40868, "name": "Compound_40868", "mw": 415.56 }, { "smiles": "CN1C2CCC1[C@H]3CC4=C([C@H]3C2)C=CC(=C4)OC", "cid": 40869, "name": "Compound_40869", "mw": 243.35 }, { "smiles": "C[NH+]1C2CCC1[C@@H]3[C@H](C2)C4=C([C@H]3O)C=C(C=C4)F.[Cl-]", "cid": 40870, "name": "Compound_40870", "mw": 283.77 }, { "smiles": "C[NH+]1C2CCC1[C@H]3CC4=C([C@H]3C2)C=C(C=C4)O.[Br-]", "cid": 40872, "name": "Compound_40872", "mw": 310.24 }, { "smiles": "C[NH+]1C2CCC1[C@@H]3[C@H](C2)C4=C(C3=O)C=C(C=C4)F.[Cl-]", "cid": 40874, "name": "Compound_40874", "mw": 281.76 }, { "smiles": "CN1C2CCC1[C@@H]3[C@H](C2)C4=C(C3=O)C=C(C=C4)F", "cid": 40875, "name": "Compound_40875", "mw": 245.3 }, { "smiles": "C[NH+]1C2CCC1[C@H]3CC4=C([C@H]3C2)C=CC(=C4)F.[Cl-]", "cid": 40876, "name": "Compound_40876", "mw": 267.77 }, { "smiles": "C[NH+]1C2CCC1[C@@H]3CC4=CC=CC=C4C[C@@H]3C2.[Cl-]", "cid": 40878, "name": "Compound_40878", "mw": 263.81 }, { "smiles": "CN1C2CCC1[C@@H]3CC4=CC=CC=C4C[C@@H]3C2", "cid": 40879, "name": "Compound_40879", "mw": 227.35 }, { "smiles": "C1CC2[C@H]3CC4=CC=CC=C4[C@H]3CC1[NH2+]2.[Cl-]", "cid": 40880, "name": "Compound_40880", "mw": 235.76 }, { "smiles": "C1CC2C3CC4=CC=CC=C4C3CC1N2", "cid": 40881, "name": "Compound_40881", "mw": 199.3 }, { "smiles": "C1CC1C[NH+]2C3CCC2[C@H]4CC5=CC=CC=C5[C@H]4C3.[Cl-]", "cid": 40882, "name": "Compound_40882", "mw": 289.85 }, { "smiles": "C1CC1CN2C3CCC2C4CC5=CC=CC=C5C4C3", "cid": 40883, "name": "Compound_40883", "mw": 253.39 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CC2[C@H]3CC4=CC=CC=C4[C@H]3CC1[NH+]2CC5=CC=CC=C5", "cid": 40884, "name": "Compound_40884", "mw": 461.63 }, { "smiles": "CCNC[C@H](CC1=CNC2=CC=CC=C21)N", "cid": 40886, "name": "Compound_40886", "mw": 217.32 }, { "smiles": "CC(C1=CC=CC=C1)[N+](C)(C)C.[I-]", "cid": 40887, "name": "Compound_40887", "mw": 291.18 }, { "smiles": "C[C@H]1CC=C[C@H]2[C@@H](C(=C)[C@H]([C@@H]3C2([C@@H](C=C[C@@](C1)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O", "cid": 40889, "name": "Compound_40889", "mw": 493.64 }, { "smiles": "C[C@H]1CC=C[C@H]2[C@@H](C(=C)[C@H]([C@@H]3C2([C@@H](C=C[C@](C1)(C)O)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)O", "cid": 40890, "name": "Compound_40890", "mw": 451.61 }, { "smiles": "CC(C)(C)OOC1(C(=O)NC(=O)NC1=O)CCC2=CC=CC=C2", "cid": 40891, "name": "Compound_40891", "mw": 320.34 }, { "smiles": "CC1C(OC1C)C", "cid": 40893, "name": "Compound_40893", "mw": 100.16 }, { "smiles": "CCC1C(CO1)C", "cid": 40894, "name": "Compound_40894", "mw": 100.16 }, { "smiles": "CCC(COC)O", "cid": 40895, "name": "Compound_40895", "mw": 104.15 }, { "smiles": "CC1=CC(=C(C=C1NC(=O)C)NS(=O)(=O)C(F)(F)F)C", "cid": 40896, "name": "Compound_40896", "mw": 310.3 }, { "smiles": "CC1(CC(C1)C#N)C", "cid": 40897, "name": "Compound_40897", "mw": 109.17 }, { "smiles": "C1CC2C=CC1C2O", "cid": 40898, "name": "Compound_40898", "mw": 110.16 }, { "smiles": "CC=C=C(C=C)OC", "cid": 40899, "name": "Compound_40899", "mw": 110.16 }, { "smiles": "C1CSC2=C(S1)C(=O)N(C2=O)C3=CC=CC=N3", "cid": 40900, "name": "Compound_40900", "mw": 264.33 }, { "smiles": "C[NH+]1C2CCC1[C@@H]3CC4=CC=CC=C4C[C@H]3C2.[Cl-]", "cid": 40901, "name": "Compound_40901", "mw": 263.81 }, { "smiles": "CN1C2CCC1[C@@H]3CC4=CC=CC=C4C[C@H]3C2", "cid": 40902, "name": "Compound_40902", "mw": 227.35 }, { "smiles": "CN1CCN(CC1)C(=O)OC2C3=C(C(=O)N2C4=NC5=C(C=C4)C=CC(=N5)Cl)SCCS3", "cid": 40903, "name": "Compound_40903", "mw": 478.0 }, { "smiles": "CC[NH+](CC)CCOC1=CC=CC=C1C2=CC(=NO2)C.[Cl-]", "cid": 40904, "name": "Compound_40904", "mw": 310.83 }, { "smiles": "CCN(CC)CCOC1=CC=CC=C1C2=CC(=NO2)C", "cid": 40905, "name": "Compound_40905", "mw": 274.36 }, { "smiles": "C[N+]1(C2C[C@@H](CC1C(C2)OC)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C.[Br-]", "cid": 40906, "name": "Compound_40906", "mw": 476.41 }, { "smiles": "COC1=CC2=C(C=C1)C=C(O2)C=O", "cid": 40908, "name": "Compound_40908", "mw": 176.17 }, { "smiles": "[2H]C1=CC2=C(CCC3C2CCC4(C3CC[C@@H]4O)C)C(=C1O)[2H]", "cid": 40913, "name": "Compound_40913", "mw": 274.4 }, { "smiles": "CC1(CC(=O)NC(=O)C1(CCCN(C)C)C2=CC(=CC=C2)OC)C", "cid": 40914, "name": "Compound_40914", "mw": 332.44 }, { "smiles": "CCOC(=O)C(=O)NC1=CC(=CC(=C1Cl)NC(=O)C(=O)OCC)C#N", "cid": 40915, "name": "Compound_40915", "mw": 367.75 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C3=NON=C23)S(=O)(=O)C4=CC=C(C=C4)C", "cid": 40916, "name": "Compound_40916", "mw": 428.49 }, { "smiles": "C1=CC=C(C(=C1)C(=O)OCC2=C[NH+]=CC=C2)O.[Cl-]", "cid": 40917, "name": "Compound_40917", "mw": 265.7 }, { "smiles": "C1=CC=C(C(=C1)C(=O)OCC2=CN=CC=C2)O", "cid": 40918, "name": "Compound_40918", "mw": 229.23 }, { "smiles": "CC(C)(C)C1=CC(=C(C=C1)O)OC", "cid": 40919, "name": "Compound_40919", "mw": 180.25 }, { "smiles": "CCCC1C(O1)CC", "cid": 40920, "name": "Compound_40920", "mw": 114.19 }, { "smiles": "C1=CC(=C(C2=C1NC(=N2)C(F)(F)F)[N+](=O)[O-])Cl", "cid": 40921, "name": "Compound_40921", "mw": 265.58 }, { "smiles": "CC(=CC(C)(C)C)C=O", "cid": 40922, "name": "Compound_40922", "mw": 126.2 }, { "smiles": "CCCC(CCC=C)O", "cid": 40923, "name": "Compound_40923", "mw": 128.22 }, { "smiles": "CCC1COC(CO1)C", "cid": 40924, "name": "Compound_40924", "mw": 130.19 }, { "smiles": "CCC(C)OCC(C)O", "cid": 40925, "name": "Compound_40925", "mw": 132.2 }, { "smiles": "C1[C@H](C2=C(NC=N1)N(C=N2)C3CC(C(O3)CO)O)O", "cid": 40926, "name": "Compound_40926", "mw": 268.27 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=C(NC4=C3C=C(C=C4)Cl)C(=O)O", "cid": 40927, "name": "Compound_40927", "mw": 361.83 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=C(NC4=CC=CC=C43)C(=O)O", "cid": 40928, "name": "Compound_40928", "mw": 327.38 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=C(NC4=C3C=C(C=C4)O)C(=O)O", "cid": 40929, "name": "Compound_40929", "mw": 343.38 }, { "smiles": "COC1=CC=CC=C1C(C2=CC=CC=C2)C3=CNC4=C3C=C(C=C4)C(=O)O", "cid": 40930, "name": "Compound_40930", "mw": 357.41 }, { "smiles": "C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC(=C3C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O", "cid": 40931, "name": "Compound_40931", "mw": 433.51 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2CC(=O)O)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl", "cid": 40932, "name": "Compound_40932", "mw": 410.3 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C3=CN(C4=CC=CC=C43)CC(=O)O", "cid": 40933, "name": "Compound_40933", "mw": 375.86 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=C(C=C2)F)C3=CN(C4=CC=CC=C43)CC(=O)O", "cid": 40934, "name": "Compound_40934", "mw": 359.4 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CN(C4=CC=CC=C43)CCC(=O)O", "cid": 40935, "name": "Compound_40935", "mw": 355.44 }, { "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C4=CN(C5=CC=CC=C54)CC(=O)O", "cid": 40936, "name": "Compound_40936", "mw": 355.39 }, { "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C4=C(N(C5=CC=CC=C54)CC(=O)O)C6C7=CC=CC=C7OC8=CC=CC=C68", "cid": 40937, "name": "Compound_40937", "mw": 535.6 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(C2=CC=CC=C2)C3=CN(C4=CC=CC=C43)CC(=O)O", "cid": 40938, "name": "Compound_40938", "mw": 431.49 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=C(C4=CC=CC=C4N3)CCC(=O)O", "cid": 40939, "name": "Compound_40939", "mw": 355.44 }, { "smiles": "COC1=CC=CC=C1C(C2=CC=CC=C2)C3=C(C4=CC=CC=C4N3)CC(=O)O", "cid": 40940, "name": "Compound_40940", "mw": 371.44 }, { "smiles": "CN1C2=CC=CC=C2C(=C1C(=O)O)CC3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)O", "cid": 40941, "name": "Compound_40941", "mw": 385.42 }, { "smiles": "CC1=NC2=C(S1)CCC3=CC=CC=C3C2=C4CCN(CC4)C", "cid": 40947, "name": "Compound_40947", "mw": 310.47 }, { "smiles": "CC1=NC2=C(O1)CCC3=C(C2=C4CCN(CC4)C)C=C(C=C3)Cl", "cid": 40949, "name": "Compound_40949", "mw": 328.84 }, { "smiles": "CC1=NC2=C(N1C)CCC3=CC=CC=C3C2=C4CCN(CC4)C", "cid": 40951, "name": "Compound_40951", "mw": 307.44 }, { "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)C(C)C", "cid": 40952, "name": "Compound_40952", "mw": 226.28 }, { "smiles": "CC(C)OC1=C(C=C(C=C1)[N+](=O)[O-])N", "cid": 40953, "name": "Compound_40953", "mw": 196.21 }, { "smiles": "C1CCC2=NC3=C(C=C(C=C3)Br)C(=C2C1)N", "cid": 40954, "name": "Compound_40954", "mw": 277.17 }, { "smiles": "CC1OCC(CO1)([N+](=O)[O-])Br", "cid": 40955, "name": "Compound_40955", "mw": 226.03 }, { "smiles": "C1=CC=C(C=C1)OC(=O)C2=CC3=CC=CC=C3OC2=O", "cid": 40956, "name": "Compound_40956", "mw": 266.25 }, { "smiles": "C1C(=C(N2C(S1)C(C2=O)N)C(=O)O)Cl", "cid": 40957, "name": "Compound_40957", "mw": 234.66 }, { "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl", "cid": 40958, "name": "Compound_40958", "mw": 367.81 }, { "smiles": "C1=CN=CC=C1C2N=NC(S2)C3=CC=NC=C3", "cid": 40959, "name": "Compound_40959", "mw": 242.31 }, { "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)C(C)[N+](=O)[O-]", "cid": 40960, "name": "Compound_40960", "mw": 299.37 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)C(=O)C", "cid": 40962, "name": "Compound_40962", "mw": 248.33 }, { "smiles": "CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34", "cid": 40973, "name": "Compound_40973", "mw": 310.48 }, { "smiles": "CC12CCC3C(C1CC[C@@H]2OC(=O)N(CCCl)N=O)CCC4=CC(=O)CCC34", "cid": 40974, "name": "Compound_40974", "mw": 408.93 }, { "smiles": "C1=CC(=C(C=C1C=O)CO)O", "cid": 40975, "name": "Compound_40975", "mw": 152.15 }, { "smiles": "CCC12CC(=C)C3C(C1CC[C@]2(C#C)O)CCC4=CC(=O)CCC34", "cid": 40976, "name": "Compound_40976", "mw": 324.46 }, { "smiles": "CCCCCCCCC1CC1CCCCCCCC(=O)OCCOCCOC", "cid": 40977, "name": "Compound_40977", "mw": 398.63 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)C(=O)O", "cid": 40978, "name": "Compound_40978", "mw": 331.32 }, { "smiles": "CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C.COS(=O)(=O)[O-]", "cid": 40979, "name": "Compound_40979", "mw": 433.53 }, { "smiles": "CC1(C(COCO1)(C)O)C", "cid": 40981, "name": "Compound_40981", "mw": 146.19 }, { "smiles": "CCC(C)NCC(C1=CC=C(C=C1)N)O", "cid": 40983, "name": "Compound_40983", "mw": 208.31 }, { "smiles": "CC(C)CCOC(=O)C(C1=CC=CC=C1)NCCN2CCCC2", "cid": 40984, "name": "Compound_40984", "mw": 318.46 }, { "smiles": "CCCNCC(=O)NC1=CC=C(C=C1)C2C3=CC=CC=C3CC(=O)N2", "cid": 40985, "name": "Compound_40985", "mw": 337.42 }, { "smiles": "CC(C)C1C2=CC=CC=C2C(NC1=O)C3=CC=C(C=C3)NC(=O)CNC(C)C", "cid": 40986, "name": "Compound_40986", "mw": 379.5 }, { "smiles": "CNCC(=O)NC1=CC=C(C=C1)C2C3=CC=CC=C3CC(=O)N2", "cid": 40987, "name": "Compound_40987", "mw": 309.37 }, { "smiles": "CC1(C2=CC=CC=C2C(NC1=O)C3=CC=C(C=C3)NC(=O)CN4CCOCC4)C", "cid": 40988, "name": "Compound_40988", "mw": 393.49 }, { "smiles": "C1=CC(=CC=C1S(=O)(=O)CCl)Br", "cid": 40989, "name": "Compound_40989", "mw": 269.55 }, { "smiles": "CC[N+](CC)(CC)CCOC(=O)CC12CC3CC(C1)CC(C3)C2.[I-]", "cid": 40991, "name": "Compound_40991", "mw": 449.42 }, { "smiles": "CC[N+](C)(C)CC(C)OC(=O)CC12CC3CC(C1)CC(C3)C2.[I-]", "cid": 40993, "name": "Compound_40993", "mw": 435.39 }, { "smiles": "CC[N+](CC)(CC)CCOC1C2CC3CC(C2)CC1C3.[I-]", "cid": 40995, "name": "Compound_40995", "mw": 407.38 }, { "smiles": "CCCCCCCCCCCC1CCCCC1", "cid": 40997, "name": "Compound_40997", "mw": 238.46 }, { "smiles": "CC[NH+](CCCCCl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.[Cl-]", "cid": 40998, "name": "Compound_40998", "mw": 410.34 }, { "smiles": "CCN(CCCCCl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 40999, "name": "Compound_40999", "mw": 373.88 }, { "smiles": "CC[NH+](CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCCl.[Cl-]", "cid": 41000, "name": "Compound_41000", "mw": 382.28 }, { "smiles": "CCN(CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCCl", "cid": 41001, "name": "Compound_41001", "mw": 345.82 }, { "smiles": "CC[NH+](CCCCl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.C(=O)(C(=O)[O-])O", "cid": 41002, "name": "Compound_41002", "mw": 449.88 }, { "smiles": "CCN(CCCCl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 41003, "name": "Compound_41003", "mw": 359.85 }, { "smiles": "CC[NH+](CCCC(C)Cl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.[Cl-]", "cid": 41004, "name": "Compound_41004", "mw": 424.37 }, { "smiles": "CCN(CCCC(C)Cl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 41005, "name": "Compound_41005", "mw": 387.9 }, { "smiles": "CC[NH+](CCCC(C)Cl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.C(=O)(C(=O)[O-])O", "cid": 41006, "name": "Compound_41006", "mw": 477.94 }, { "smiles": "CC[NH+](CCCC(C)Br)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.C(=O)(C(=O)[O-])O", "cid": 41007, "name": "Compound_41007", "mw": 522.39 }, { "smiles": "CCN(CCCC(C)Br)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 41008, "name": "Compound_41008", "mw": 432.36 }, { "smiles": "CC[NH+](CCCCCCCl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.C(=O)(C(=O)[O-])O.Cl", "cid": 41009, "name": "Compound_41009", "mw": 528.43 }, { "smiles": "CCN(CCCCCCCl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 41010, "name": "Compound_41010", "mw": 401.93 }, { "smiles": "CC1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)C)N", "cid": 41011, "name": "Compound_41011", "mw": 239.32 }, { "smiles": "CCC1=CC(=CC(=C1C)C)C", "cid": 41012, "name": "Compound_41012", "mw": 148.25 }, { "smiles": "CC1=CC2=C(C=C1)C(=O)OC2", "cid": 41013, "name": "Compound_41013", "mw": 148.16 }, { "smiles": "CCOC(=O)NNC1=NN=C(C=C1)N(C)CCO", "cid": 41014, "name": "Compound_41014", "mw": 255.28 }, { "smiles": "CCOC(=O)NNC1=NN=C(C=C1)N(C)CC(C)O", "cid": 41015, "name": "Compound_41015", "mw": 269.31 }, { "smiles": "CCOC(=O)NNC1=NN=C(C=C1)N(CC=C)CC=C", "cid": 41016, "name": "Compound_41016", "mw": 277.33 }, { "smiles": "COC1=C(C(=C(C=C1)Cl)Cl)Cl", "cid": 41017, "name": "Compound_41017", "mw": 211.47 }, { "smiles": "C1=C(C=C(C(=C1CO)Cl)Cl)Cl", "cid": 41018, "name": "Compound_41018", "mw": 211.47 }, { "smiles": "COC1=CC(=C(C(=C1)Cl)Cl)Cl", "cid": 41019, "name": "Compound_41019", "mw": 211.47 }, { "smiles": "C#CCC(CC[NH+]1CCOCC1)(C2=CC=CC=C2)OC(=O)COC3=CC=CC=C3.[Cl-]", "cid": 41020, "name": "Compound_41020", "mw": 429.94 }, { "smiles": "C#CCC(CCN1CCOCC1)(C2=CC=CC=C2)OC(=O)COC3=CC=CC=C3", "cid": 41021, "name": "Compound_41021", "mw": 393.48 }, { "smiles": "CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F", "cid": 41022, "name": "Compound_41022", "mw": 474.4 }, { "smiles": "COC1=CC(=C(C=C1)[NH3+])OC.[Cl-]", "cid": 41023, "name": "Compound_41023", "mw": 189.64 }, { "smiles": "CC(CN1CCCCC1)N(C2=CC=CC=N2)C(=O)C3=CC=CC=C3", "cid": 41024, "name": "Compound_41024", "mw": 323.44 }, { "smiles": "CCCC(=O)N(C1=CC=CC=N1)C(C)CN2CCCCC2", "cid": 41025, "name": "Compound_41025", "mw": 289.42 }, { "smiles": "CC1CC1C(=NO)C2CC2C", "cid": 41026, "name": "Compound_41026", "mw": 153.22 }, { "smiles": "CN(C)C(=S)C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 41027, "name": "Compound_41027", "mw": 255.39 }, { "smiles": "CCC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C", "cid": 41028, "name": "Compound_41028", "mw": 317.17 }, { "smiles": "CC(C)C1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C", "cid": 41029, "name": "Compound_41029", "mw": 331.2 }, { "smiles": "CC1=C(C=C(C=C1)[NH2+]C(=O)C2=CC=NC=C2)C.[Cl-]", "cid": 41030, "name": "Compound_41030", "mw": 262.74 }, { "smiles": "CC1=C(C=C(C=C1)NC(=O)C2=CC=NC=C2)C", "cid": 41031, "name": "Compound_41031", "mw": 226.28 }, { "smiles": "CC1=C(C(=CC=C1)[NH2+]C(=O)C2=CC=NC=C2)C.[Cl-]", "cid": 41032, "name": "Compound_41032", "mw": 262.74 }, { "smiles": "CC1=C(C(=CC=C1)NC(=O)C2=CC=NC=C2)C", "cid": 41033, "name": "Compound_41033", "mw": 226.28 }, { "smiles": "C1=CC(=CC(=C1)OC(F)F)[NH2+]C(=O)C2=CC=NC=C2.[Cl-]", "cid": 41034, "name": "Compound_41034", "mw": 300.69 }, { "smiles": "C1=CC(=CC(=C1)OC(F)F)NC(=O)C2=CC=NC=C2", "cid": 41035, "name": "Compound_41035", "mw": 264.23 }, { "smiles": "CC1=C(C(=CC=C1)C)N(C2COCCO2)C(=O)CCl", "cid": 41036, "name": "Compound_41036", "mw": 283.75 }, { "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O.[Cl-]", "cid": 41037, "name": "Compound_41037", "mw": 347.21 }, { "smiles": "C[N+](C)(C)CCCl.C(CCl)P(=O)(O)O.[Cl-]", "cid": 41038, "name": "Compound_41038", "mw": 302.57 }, { "smiles": "CCCCC1CC(=O)CC1=O", "cid": 41039, "name": "Compound_41039", "mw": 154.21 }, { "smiles": "CCC1=C(OC(=C1C)C)CC", "cid": 41040, "name": "Compound_41040", "mw": 152.24 }, { "smiles": "CC(CN1CCCCC1)N(C=O)C2=CC=CC=N2", "cid": 41041, "name": "Compound_41041", "mw": 247.34 }, { "smiles": "CCC1=CC=C(C=C1)CCO", "cid": 41042, "name": "Compound_41042", "mw": 150.22 }, { "smiles": "CNC(=O)ON=C1COCCS1", "cid": 41043, "name": "Compound_41043", "mw": 190.22 }, { "smiles": "C(C(CBr)(Br)Br)Br", "cid": 41044, "name": "Compound_41044", "mw": 359.68 }, { "smiles": "CCCCCC(C)C#N", "cid": 41045, "name": "Compound_41045", "mw": 125.21 }, { "smiles": "CCN(CC)C(=O)C(C)Cl", "cid": 41046, "name": "Compound_41046", "mw": 163.65 }, { "smiles": "CCN(CC)CCOC1=CC=CC2=C1N=C(C=C2)C=CC3=CC=C(O3)[N+](=O)[O-]", "cid": 41048, "name": "Compound_41048", "mw": 381.43 }, { "smiles": "CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O", "cid": 41049, "name": "Compound_41049", "mw": 233.36 }, { "smiles": "CC(=O)OC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2Br)Br)C[NH2+]CC3CCCCC3)OC.[Cl-]", "cid": 41050, "name": "Compound_41050", "mw": 604.77 }, { "smiles": "CC(=O)OC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2Br)Br)CNCC3CCCCC3)OC", "cid": 41051, "name": "Compound_41051", "mw": 568.31 }, { "smiles": "CC1CCC2=C(C=CC(=C12)C)C", "cid": 41052, "name": "Compound_41052", "mw": 160.26 }, { "smiles": "CC(C)CC(C)OCC(C)O", "cid": 41053, "name": "Compound_41053", "mw": 160.26 }, { "smiles": "CC12COC(=O)C1(C=CCC2O)C", "cid": 41054, "name": "Compound_41054", "mw": 182.22 }, { "smiles": "COC1=CC2=C(C=C1)SC(=N2)N", "cid": 41055, "name": "Compound_41055", "mw": 180.23 }, { "smiles": "CC12CCCC(C1(COC2)C)O", "cid": 41057, "name": "Compound_41057", "mw": 170.25 }, { "smiles": "C[N+]1(CCC2=CC3=C(C(=C2[C@H]1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3)[O-]", "cid": 41058, "name": "Compound_41058", "mw": 429.43 }, { "smiles": "CCC1=CC2=C(C=C1)C=CS2", "cid": 41059, "name": "Compound_41059", "mw": 162.26 }, { "smiles": "CC(=O)COC1=CC=C(C=C1)N2C(=O)C3CC=CCC3C2=O", "cid": 41060, "name": "Compound_41060", "mw": 299.33 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)Cl.CC(C)(C(=O)[O-])OC1=CC=C(C=C1)Cl", "cid": 41061, "name": "Compound_41061", "mw": 619.54 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)Cl", "cid": 41062, "name": "Compound_41062", "mw": 404.89 }, { "smiles": "CCCCC[C@@H](C=C[C@@H]1[C@H]([C@H](CC(O1)O)O)CC=CCCCC(=O)O)O", "cid": 41063, "name": "Compound_41063", "mw": 370.49 }, { "smiles": "C#CCN1C(=O)C2CC=CCC2C1=O", "cid": 41064, "name": "Compound_41064", "mw": 189.21 }, { "smiles": "C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)CBr.[I-]", "cid": 41065, "name": "Compound_41065", "mw": 428.11 }, { "smiles": "C[N+](C)(C)CCCC(=O)N.[Cl-]", "cid": 41067, "name": "Compound_41067", "mw": 180.68 }, { "smiles": "CC(=O)C1(CC[NH2+]CC1)C2=CC(=CC=C2)Cl.[Cl-]", "cid": 41069, "name": "Compound_41069", "mw": 274.19 }, { "smiles": "CC(=O)C1(CCNCC1)C2=CC(=CC=C2)Cl", "cid": 41070, "name": "Compound_41070", "mw": 237.73 }, { "smiles": "CCCC(=O)C1(CC[NH2+]CC1)C2=CC(=CC=C2)Cl.[Cl-]", "cid": 41071, "name": "Compound_41071", "mw": 302.25 }, { "smiles": "CCCC(=O)C1(CCNCC1)C2=CC(=CC=C2)Cl", "cid": 41072, "name": "Compound_41072", "mw": 265.78 }, { "smiles": "CCC=C(C)C(C#C)OC(=O)C1C(C1(C)C)C=C(C)C", "cid": 41073, "name": "Compound_41073", "mw": 274.4 }, { "smiles": "CCC(CC)C1=CC=CC=C1C", "cid": 41074, "name": "Compound_41074", "mw": 162.28 }, { "smiles": "CC=C(CBr)Cl", "cid": 41075, "name": "Compound_41075", "mw": 169.45 }, { "smiles": "CCCCCC1CCC(CC1)O", "cid": 41076, "name": "Compound_41076", "mw": 170.3 }, { "smiles": "CC(C)CC(C)CC(C)CC=C", "cid": 41077, "name": "Compound_41077", "mw": 168.32 }, { "smiles": "CCCCCCC=C(C)C(=O)C", "cid": 41078, "name": "Compound_41078", "mw": 168.28 }, { "smiles": "CC1=CC(=CC(=C1)CCCl)C", "cid": 41079, "name": "Compound_41079", "mw": 168.67 }, { "smiles": "CC(=O)OCC(C(C=O)OC(=O)C)OC(=O)C", "cid": 41081, "name": "Compound_41081", "mw": 246.21 }, { "smiles": "CC(=O)O[C@@H]1CO[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C", "cid": 41083, "name": "Compound_41083", "mw": 318.28 }, { "smiles": "CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)OC(=O)C", "cid": 41085, "name": "Compound_41085", "mw": 318.28 }, { "smiles": "CC1CCC2=C(C1)C3=C(C=C(C=C3OC2(C)C)C(C)CCCC4=CC=CC=C4)O", "cid": 41086, "name": "Compound_41086", "mw": 390.57 }, { "smiles": "CCCCOCCOC(C)O", "cid": 41088, "name": "Compound_41088", "mw": 162.23 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=CC=C1NC(=O)C(C)OC2=CC=C(C=C2)Cl.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O", "cid": 41089, "name": "Compound_41089", "mw": 611.04 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=CC=C1NC(=O)C(C)OC2=CC=C(C=C2)Cl", "cid": 41090, "name": "Compound_41090", "mw": 418.92 }, { "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Cu+2]", "cid": 41091, "name": "Compound_41091", "mw": 353.77 }, { "smiles": "CC1C(C(=O)C(=C1C)C)C", "cid": 41092, "name": "Compound_41092", "mw": 138.21 }, { "smiles": "CCCCCCCCCCCCCCCCOC(=O)C1CC1", "cid": 41093, "name": "Compound_41093", "mw": 310.52 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC(=CC(=C1)C)C.[Cl-]", "cid": 41094, "name": "Compound_41094", "mw": 285.81 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC(=CC(=C1)C)C", "cid": 41095, "name": "Compound_41095", "mw": 249.35 }, { "smiles": "CCCCCCC(=O)OCCN1CCN(CC1)CCOC(=O)CCCCCC.Cl.Cl", "cid": 41096, "name": "Compound_41096", "mw": 471.51 }, { "smiles": "CCCCCCC(=O)OCCN1CCN(CC1)CCOC(=O)CCCCCC", "cid": 41097, "name": "Compound_41097", "mw": 398.59 }, { "smiles": "CC(C)[NH2+]CCO.[Cl-]", "cid": 41098, "name": "Compound_41098", "mw": 139.63 }, { "smiles": "CCCCCCCCCCC(C[N+](C)(C)NC(=O)C)[O-]", "cid": 41099, "name": "Compound_41099", "mw": 286.46 }, { "smiles": "CC(=O)O.C1=CC(=C(C=C1[N+](=O)[O-])[Hg])N", "cid": 41101, "name": "Compound_41101", "mw": 397.76 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[Hg])N", "cid": 41102, "name": "Compound_41102", "mw": 337.71 }, { "smiles": "CCN(CC)CCN1C2=C3C(=C(C=C2)CO)SC4=C(C3=[N+]1[O-])C=CC(=C4)Cl", "cid": 41103, "name": "Compound_41103", "mw": 403.94 }, { "smiles": "CCN(CC)CCN1C2=C3C(=C(C=C2)C)SC4=C(C3=[N+]1[O-])C=CC(=C4)Cl", "cid": 41104, "name": "Compound_41104", "mw": 387.94 }, { "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]CC2=CC=CC=C2.[Cl-]", "cid": 41105, "name": "Compound_41105", "mw": 277.79 }, { "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=CC=CC=C2", "cid": 41106, "name": "Compound_41106", "mw": 241.33 }, { "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]CC2=CC=C(C=C2)[NH+](C)C.[Cl-].[Cl-]", "cid": 41107, "name": "Compound_41107", "mw": 357.33 }, { "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=CC=C(C=C2)N(C)C", "cid": 41108, "name": "Compound_41108", "mw": 284.4 }, { "smiles": "CC(C)(C(=O)OCCN1C=NC2=C1C(=O)N(C(=O)N2C)C)OC3=CC=C(C=C3)Cl", "cid": 41109, "name": "Compound_41109", "mw": 420.85 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(COC(=O)COC3=CC=C(C=C3)Cl)OC(=O)COC4=CC=C(C=C4)Cl", "cid": 41110, "name": "Compound_41110", "mw": 591.4 }, { "smiles": "C(CCCCCCCC(=O)O)CCCCCCCI", "cid": 41111, "name": "Compound_41111", "mw": 382.33 }, { "smiles": "CCCCOC(O)OCCCC", "cid": 41112, "name": "Compound_41112", "mw": 176.26 }, { "smiles": "CCC(C1=CC=C(C=C1)C(C)C)O", "cid": 41113, "name": "Compound_41113", "mw": 178.27 }, { "smiles": "CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC.Cl", "cid": 41114, "name": "Compound_41114", "mw": 515.99 }, { "smiles": "CC1=NC(=C(C=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F", "cid": 41115, "name": "Compound_41115", "mw": 296.25 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)NC=C2CN(C)C", "cid": 41116, "name": "Compound_41116", "mw": 216.28 }, { "smiles": "C1=CC=C2C(=C1)OC3=C(O2)C(=C(C=C3)Cl)Cl", "cid": 41117, "name": "Compound_41117", "mw": 253.08 }, { "smiles": "C1=CC=C2C(=C1)OC3=C(C=CC(=C3O2)Cl)Cl", "cid": 41118, "name": "Compound_41118", "mw": 253.08 }, { "smiles": "CC1CCC2=C(C1)C3=C(C=C(C=C3OC2(C)C)C(C)CCCCC4=CC=C(C=C4)F)O", "cid": 41119, "name": "Compound_41119", "mw": 422.58 }, { "smiles": "CC1CCC2=C(C1)C3=C(C=C(C=C3OC2(C)C)C(C)C(C)CCC4=CC=C(C=C4)F)O", "cid": 41120, "name": "Compound_41120", "mw": 422.58 }, { "smiles": "CC1CCC2=C(C1)C3=C(C=C(C=C3OC2(C)C)C(C)C(C)CCCC4=CC=C(C=C4)F)O", "cid": 41121, "name": "Compound_41121", "mw": 436.61 }, { "smiles": "CC(=O)C1=CC=C(C=C1)C(C)(C)O", "cid": 41122, "name": "Compound_41122", "mw": 178.23 }, { "smiles": "CCC1CCCC1(C)C", "cid": 41123, "name": "Compound_41123", "mw": 126.24 }, { "smiles": "CC1C(CCC1=O)C(C)C", "cid": 41124, "name": "Compound_41124", "mw": 140.23 }, { "smiles": "CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CC[NH+](CC3)C.[Cl-]", "cid": 41125, "name": "Compound_41125", "mw": 403.95 }, { "smiles": "CC1CC(=C(C1=O)C)C", "cid": 41126, "name": "Compound_41126", "mw": 124.18 }, { "smiles": "C1CCN(CC1)CN2C3=C(C=C(C=C3)Cl)OC2=O", "cid": 41127, "name": "Compound_41127", "mw": 266.73 }, { "smiles": "CC1=CC(=CC=C1)SCC(C)C", "cid": 41128, "name": "Compound_41128", "mw": 180.32 }, { "smiles": "CC1=CC=C(C=C1)SCC(C)C", "cid": 41129, "name": "Compound_41129", "mw": 180.32 }, { "smiles": "CCCCSC1=CC=CC(=C1)C", "cid": 41130, "name": "Compound_41130", "mw": 180.32 }, { "smiles": "C1=CC2=C(C=C1Cl)C3=C(O2)C(=CC(=C3)Cl)Cl", "cid": 41131, "name": "Compound_41131", "mw": 271.53 }, { "smiles": "C1CCC(=O)NCC1.C(C(=O)O)N", "cid": 41132, "name": "Compound_41132", "mw": 188.23 }, { "smiles": "CC(C)C1CCC2(CCC(=O)CC2C1)C", "cid": 41133, "name": "Compound_41133", "mw": 208.34 }, { "smiles": "CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I", "cid": 41134, "name": "Compound_41134", "mw": 1644.3 }, { "smiles": "CSC1=CC=CC2=C1C=CC=C2S(=O)(=O)C", "cid": 41135, "name": "Compound_41135", "mw": 252.36 }, { "smiles": "C1=CC(=C(C=C1CC2=CC(=C(C=C2)Cl)[N+](=O)[O-])[N+](=O)[O-])Cl", "cid": 41136, "name": "Compound_41136", "mw": 327.12 }, { "smiles": "C1CSC2=C(S1)C(=O)N(C2=O)C3=CC=C(C=C3)C=O", "cid": 41137, "name": "Compound_41137", "mw": 291.35 }, { "smiles": "C1CSC2=C(S1)C(=O)N(C2=O)C3=NC=CS3", "cid": 41138, "name": "Compound_41138", "mw": 270.36 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3=C(C2=O)SCCS3.[Cl-]", "cid": 41139, "name": "Compound_41139", "mw": 442.99 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3=C(C2=O)SCCS3", "cid": 41140, "name": "Compound_41140", "mw": 406.53 }, { "smiles": "CC[NH+](CC)CCOC1=CC=C(C=C1)N2C(=O)C3=C(C2=O)SCCS3.[Cl-]", "cid": 41141, "name": "Compound_41141", "mw": 414.98 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)N2C(=O)C3=C(C2=O)SCCS3", "cid": 41142, "name": "Compound_41142", "mw": 378.52 }, { "smiles": "CCC(C)CCC(C)O", "cid": 41143, "name": "Compound_41143", "mw": 130.23 }, { "smiles": "CC1=CC(=C(C(=C1)C)OC(=O)C(C)(C)C)C", "cid": 41144, "name": "Compound_41144", "mw": 220.31 }, { "smiles": "CCCCC(CCCC)(CCCC)OCCO", "cid": 41156, "name": "Compound_41156", "mw": 244.42 }, { "smiles": "CC[N+](C)(CC)CCSC1=NC2=CC=CC=C2NC(=C1)C3=CC=C(C=C3)SC4=CC=CC=C4.[I-]", "cid": 41157, "name": "Compound_41157", "mw": 601.62 }, { "smiles": "CON1C=CC2=CC=CC=C21", "cid": 41160, "name": "Compound_41160", "mw": 147.18 }, { "smiles": "CCCCCCCCCOC(=O)C1=CC2=C(COC2=O)C=C1", "cid": 41161, "name": "Compound_41161", "mw": 304.39 }, { "smiles": "C1CCNC(C1)C2=CNC3=CC=CC=C32", "cid": 41162, "name": "Compound_41162", "mw": 200.28 }, { "smiles": "CC1=C(NC2=CC=CC=C12)N3CCCCC3", "cid": 41163, "name": "Compound_41163", "mw": 214.31 }, { "smiles": "C1CCCN(CC1)CC#N", "cid": 41164, "name": "Compound_41164", "mw": 138.21 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC=C3[N+](=O)[O-]", "cid": 41165, "name": "Compound_41165", "mw": 223.23 }, { "smiles": "C1=CC=C2C(=C1)C(C(=O)N2)C(C#N)C(=O)O", "cid": 41166, "name": "Compound_41166", "mw": 216.2 }, { "smiles": "C=CCCN(CC=C)N=O", "cid": 41167, "name": "Compound_41167", "mw": 140.19 }, { "smiles": "C(CCl)N(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O", "cid": 41168, "name": "Compound_41168", "mw": 313.69 }, { "smiles": "COC1=C(C2=C3[C@H](CC4=CC=CC=C42)NCCC3=C1)OC", "cid": 41169, "name": "Compound_41169", "mw": 281.36 }, { "smiles": "CC(CCC=C)O", "cid": 41170, "name": "Compound_41170", "mw": 100.16 }, { "smiles": "CC1CCC(O1)CO", "cid": 41171, "name": "Compound_41171", "mw": 116.16 }, { "smiles": "CCCC1=C(C=CC2=CC=CC=C21)C", "cid": 41172, "name": "Compound_41172", "mw": 184.28 }, { "smiles": "CC(=O)OC12CCC(CC1)(CC2)O", "cid": 41173, "name": "Compound_41173", "mw": 184.23 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)CC[NH3+].[Cl-]", "cid": 41174, "name": "Compound_41174", "mw": 274.75 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)CCN", "cid": 41175, "name": "Compound_41175", "mw": 238.29 }, { "smiles": "CC(C[NH3+])C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3.C(CC(=O)[O-])C(=O)O", "cid": 41176, "name": "Compound_41176", "mw": 370.41 }, { "smiles": "CC(CN)C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3", "cid": 41177, "name": "Compound_41177", "mw": 252.32 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)Cl)C4=NNN=N4", "cid": 41178, "name": "Compound_41178", "mw": 325.76 }, { "smiles": "CC1=CC=CC=C1C2=NC3=C(O2)C=CC(=C3)C(C)C(=O)O", "cid": 41179, "name": "Compound_41179", "mw": 281.31 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)C(C)(C)C)C(=O)O", "cid": 41180, "name": "Compound_41180", "mw": 323.39 }, { "smiles": "CCCC1=CC=CC=C1C(CC)CC", "cid": 41181, "name": "Compound_41181", "mw": 190.33 }, { "smiles": "CCC1=CC=C(C=C1)C(Cl)Cl", "cid": 41182, "name": "Compound_41182", "mw": 189.08 }, { "smiles": "CC1=C(C(=C(C=C1)C)CC(=O)C=C)C", "cid": 41183, "name": "Compound_41183", "mw": 188.27 }, { "smiles": "CC[NH+](CC)CCNC(=O)C1=C2C=CC=CC=C2C=C1.[Cl-]", "cid": 41184, "name": "Compound_41184", "mw": 306.84 }, { "smiles": "CCN(CC)CCNC(=O)C1=C2C=CC=CC=C2C=C1", "cid": 41185, "name": "Compound_41185", "mw": 270.38 }, { "smiles": "CC[NH+](CC)CCNC(=O)C1=CC(=C2C1=CC=CC=C2)[N+](=O)[O-].[Cl-]", "cid": 41186, "name": "Compound_41186", "mw": 351.83 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC(=C2C1=CC=CC=C2)[N+](=O)[O-]", "cid": 41187, "name": "Compound_41187", "mw": 315.37 }, { "smiles": "CC[NH+](CC)CCNC(=O)C1=CC(=C2C1=CC=CC=C2)NC(=O)C.[Cl-]", "cid": 41188, "name": "Compound_41188", "mw": 363.89 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC(=C2C1=CC=CC=C2)NC(=O)C", "cid": 41189, "name": "Compound_41189", "mw": 327.43 }, { "smiles": "CCOC(=O)NOP(=O)(N1CC1(C)C)N2CC2(C)C", "cid": 41190, "name": "Compound_41190", "mw": 291.29 }, { "smiles": "CCOC(=O)N(OC(=O)C)P(=O)(N1CC1(C)C)N2CC2(C)C", "cid": 41191, "name": "Compound_41191", "mw": 333.33 }, { "smiles": "CCOC(=O)NOP(=O)(N1CC1)N2CC2", "cid": 41192, "name": "Compound_41192", "mw": 235.18 }, { "smiles": "CCOC(=O)N(OC(=O)C)P(=O)(N1CC1)N2CC2", "cid": 41193, "name": "Compound_41193", "mw": 277.22 }, { "smiles": "COP(=S)(OC)OC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O", "cid": 41194, "name": "Compound_41194", "mw": 307.22 }, { "smiles": "COP(=O)(OC)OC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O", "cid": 41195, "name": "Compound_41195", "mw": 291.15 }, { "smiles": "C1=CC=C(C(=C1)C(=O)NNC2=CC=C(C=C2)Cl)Cl", "cid": 41196, "name": "Compound_41196", "mw": 281.14 }, { "smiles": "CC(C)(C)C1=CC2=C(C=C1)OC(=O)O2", "cid": 41197, "name": "Compound_41197", "mw": 192.21 }, { "smiles": "CCN(CC)C(=O)C1=C(C=C(C=C1)C)C", "cid": 41198, "name": "Compound_41198", "mw": 205.3 }, { "smiles": "CC1CCCCC1C2CCCCC2C", "cid": 41199, "name": "Compound_41199", "mw": 194.36 }, { "smiles": "CC1CCCC(C1)C2CCCC(C2)C", "cid": 41200, "name": "Compound_41200", "mw": 194.36 }, { "smiles": "CC1CCC(CC1)C2CCC(CC2)C", "cid": 41201, "name": "Compound_41201", "mw": 194.36 }, { "smiles": "CN(C)CCC1=C2C3=C(C=CC(=C3C=C1)[N+](=O)[O-])C(=O)NC2=O", "cid": 41202, "name": "Compound_41202", "mw": 313.31 }, { "smiles": "CCN(CC)CCC1=C2C3=C(C=CC(=C3C=C1)[N+](=O)[O-])C(=O)NC2=O", "cid": 41203, "name": "Compound_41203", "mw": 341.37 }, { "smiles": "C1CCN(C1)CCC2=C3C4=C(C=CC(=C4C=C2)[N+](=O)[O-])C(=O)NC3=O", "cid": 41205, "name": "Compound_41205", "mw": 339.35 }, { "smiles": "CC1=CC(=CC(=C1N)C)C2=CC(=C(C(=C2)C)N)C", "cid": 41206, "name": "Compound_41206", "mw": 240.35 }, { "smiles": "CC1(CCC(C2C1CC(C2)(C)C)(C)C)C", "cid": 41207, "name": "Compound_41207", "mw": 208.39 }, { "smiles": "CCCCCCCCCCC(C)CCCCCCCCC", "cid": 41208, "name": "Compound_41208", "mw": 296.58 }, { "smiles": "CCC(C)CCCCC(C)CCCC(C)CCCC(C)C", "cid": 41209, "name": "Compound_41209", "mw": 296.58 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O)N", "cid": 41211, "name": "Compound_41211", "mw": 347.22 }, { "smiles": "CCCCCOCCC1CCCCC1", "cid": 41212, "name": "Compound_41212", "mw": 198.35 }, { "smiles": "C(C(=O)[O-])P(=O)(O)[O-].[Na+].[Na+]", "cid": 41213, "name": "Compound_41213", "mw": 184.0 }, { "smiles": "COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)C(=O)O", "cid": 41214, "name": "Compound_41214", "mw": 333.77 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=CC=C3O)C=CC(=C2)OC)CC(=O)O", "cid": 41215, "name": "Compound_41215", "mw": 339.35 }, { "smiles": "CC(=O)NCC(=O)N(C)C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2", "cid": 41218, "name": "Compound_41218", "mw": 344.8 }, { "smiles": "CCCC1=CC=CC2=CC3=C(C=CC4=CC=CC=C43)C=C21", "cid": 41219, "name": "Compound_41219", "mw": 270.38 }, { "smiles": "CC(=O)OCOC1=CC=C(C=C1)C(C)(C)C", "cid": 41220, "name": "Compound_41220", "mw": 222.28 }, { "smiles": "CN1CCC2=C(C1)C=CC(=C2)OC", "cid": 41221, "name": "Compound_41221", "mw": 177.25 }, { "smiles": "CCN(CCCCO)N=O", "cid": 41223, "name": "Compound_41223", "mw": 146.19 }, { "smiles": "CCN(CCCC(=O)O)N=O", "cid": 41224, "name": "Compound_41224", "mw": 160.17 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)NC(=O)O3", "cid": 41225, "name": "Compound_41225", "mw": 239.23 }, { "smiles": "C1=CSC(=C1)C(=O)C2=CC3=C(C=C2)NC(=O)O3", "cid": 41226, "name": "Compound_41226", "mw": 245.26 }, { "smiles": "CC(C1=CC2=C(C=C1)NC(=O)O2)O", "cid": 41227, "name": "Compound_41227", "mw": 179.17 }, { "smiles": "CCC(C1=CC2=C(C=C1)NC(=O)O2)O", "cid": 41228, "name": "Compound_41228", "mw": 193.2 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC3=C(C=C2)NC(=O)O3)O", "cid": 41229, "name": "Compound_41229", "mw": 241.25 }, { "smiles": "C1=CC=C(C=C1)CC(C2=CC3=C(C=C2)NC(=O)O3)O", "cid": 41230, "name": "Compound_41230", "mw": 255.27 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)N(C(=O)O2)C", "cid": 41231, "name": "Compound_41231", "mw": 191.19 }, { "smiles": "CCOC(=O)NC1=CC=CO1", "cid": 41232, "name": "Compound_41232", "mw": 155.15 }, { "smiles": "CC1(SCCS1)C2=CNC3=CC=CC=C32", "cid": 41233, "name": "Compound_41233", "mw": 235.38 }, { "smiles": "CC(C)(C)C(C)(C)CC1=CC=C(C=C1)O", "cid": 41234, "name": "Compound_41234", "mw": 206.33 }, { "smiles": "C1CCC(C1)CCC(=CCC2CCCC2)CCC3CCCC3", "cid": 41235, "name": "Compound_41235", "mw": 302.55 }, { "smiles": "CCC1CCCCC1CC2CCCCC2", "cid": 41236, "name": "Compound_41236", "mw": 208.39 }, { "smiles": "CC1=C2C(=CC=C1)C(C(=O)N2)(C3=CC=C(C=C3)OS(=O)(=O)[O-])C4=CC=C(C=C4)OS(=O)(=O)[O-].[Na+].[Na+]", "cid": 41237, "name": "Compound_41237", "mw": 535.46 }, { "smiles": "CC1=C2C(=CC=C1)C(C(=O)N2)(C3=CC=C(C=C3)OS(=O)(=O)O)C4=CC=C(C=C4)OS(=O)(=O)O", "cid": 41238, "name": "Compound_41238", "mw": 491.5 }, { "smiles": "C1=CC=C(C(=C1)C2=NC=CN2)C(=O)C3=CC=C(C=C3)Cl", "cid": 41239, "name": "Compound_41239", "mw": 282.73 }, { "smiles": "CC(C)N(CCN1C(=O)CCCC2=CC=CC=C21)C(C)C", "cid": 41240, "name": "Compound_41240", "mw": 288.44 }, { "smiles": "C1CC2=CC=CC=C2N(C(=O)C1)CC3=NCCN3", "cid": 41241, "name": "Compound_41241", "mw": 243.31 }, { "smiles": "C1CCN(C1)CCN2C(=O)CCCC3=CC=CC=C32", "cid": 41242, "name": "Compound_41242", "mw": 258.37 }, { "smiles": "CC(C)N(CCCN1C(=O)CCCC2=CC=CC=C21)C(C)C", "cid": 41243, "name": "Compound_41243", "mw": 302.46 }, { "smiles": "CN(C)CCN1C(=O)CCCC2=CC=CC=C21", "cid": 41244, "name": "Compound_41244", "mw": 232.33 }, { "smiles": "CC(C)N(CCN1C(=O)CCCC2=C1C=CC(=C2)OC)C(C)C", "cid": 41245, "name": "Compound_41245", "mw": 318.46 }, { "smiles": "CC(C)N(CCN1C(=O)CCCC2=C1C=C(C=C2)OC)C(C)C", "cid": 41246, "name": "Compound_41246", "mw": 318.46 }, { "smiles": "C1CC2=CC=CC=C2N(C(=O)C1C3=CC=C(C=C3)Cl)CC4=NCCN4", "cid": 41247, "name": "Compound_41247", "mw": 353.85 }, { "smiles": "C1CCN(C2=CC=CC=C2C1)CCN3CCCC3", "cid": 41248, "name": "Compound_41248", "mw": 244.38 }, { "smiles": "CC(C)N(CCN1CCCCC2=CC=CC=C21)C(C)C", "cid": 41249, "name": "Compound_41249", "mw": 274.45 }, { "smiles": "CC(C)N(CCCN1CCCCC2=CC=CC=C21)C(C)C", "cid": 41250, "name": "Compound_41250", "mw": 288.48 }, { "smiles": "CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(C)C(=O)O)Cl", "cid": 41251, "name": "Compound_41251", "mw": 327.72 }, { "smiles": "C[NH+](CCBr)CCI.[Cl-]", "cid": 41253, "name": "Compound_41253", "mw": 328.42 }, { "smiles": "CN(CCBr)CCI", "cid": 41254, "name": "Compound_41254", "mw": 291.96 }, { "smiles": "C[NH+](CCF)CCI.[Cl-]", "cid": 41255, "name": "Compound_41255", "mw": 267.51 }, { "smiles": "CN(CCF)CCI", "cid": 41256, "name": "Compound_41256", "mw": 231.05 }, { "smiles": "COC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)[N+](=O)[O-]", "cid": 41257, "name": "Compound_41257", "mw": 241.25 }, { "smiles": "C1CC(=O)C2CC=CCC2C1=O", "cid": 41258, "name": "Compound_41258", "mw": 164.2 }, { "smiles": "CCCC[Pb](C)(C)C", "cid": 41259, "name": "Compound_41259", "mw": 309.42 }, { "smiles": "CCCCCCCCC1CCCC2C1C(CCC2C)C", "cid": 41260, "name": "Compound_41260", "mw": 278.52 }, { "smiles": "COC1=CC=C(C=C1)CN[Si](C)(C)C", "cid": 41261, "name": "Compound_41261", "mw": 209.36 }, { "smiles": "CC(C)C1CCC(CC1)CC2CCCCC2", "cid": 41262, "name": "Compound_41262", "mw": 222.42 }, { "smiles": "CCOC(=O)C#CC(=O)C1CCC1", "cid": 41263, "name": "Compound_41263", "mw": 180.2 }, { "smiles": "CC1C(=O)NC2=CC=CC=C2C3=[N+]1CCC4=CC(=C(C=C43)OC)OC.[Br-]", "cid": 41264, "name": "Compound_41264", "mw": 417.3 }, { "smiles": "CCC1C(=O)NC2=CC=CC=C2C3=[N+]1CCC4=CC(=C(C=C43)OC)OC.[Br-]", "cid": 41266, "name": "Compound_41266", "mw": 431.33 }, { "smiles": "CCC1C(=O)NC2=CC=CC=C2C3N1CCC4=CC(=C(C=C34)OC)OC", "cid": 41268, "name": "Compound_41268", "mw": 352.43 }, { "smiles": "COC1=C(C=C2C3C4=CC=CC=C4NC(=O)C(N3CCC2=C1)C5=CC=CC=C5)OC", "cid": 41269, "name": "Compound_41269", "mw": 400.48 }, { "smiles": "C1CCCCCC(=O)OCCOC(=O)CCCC1", "cid": 41270, "name": "Compound_41270", "mw": 256.34 }, { "smiles": "CC1CCCC2=C1OC3=C2C=[NH+]C=C3.[Cl-]", "cid": 41271, "name": "Compound_41271", "mw": 223.7 }, { "smiles": "CC1CCCC2=C1OC3=C2C=NC=C3", "cid": 41272, "name": "Compound_41272", "mw": 187.24 }, { "smiles": "CC[NH+](CC)CCC(=O)C1CCC2=C(C1)C3=C(O2)C=CN=C3.[Cl-]", "cid": 41273, "name": "Compound_41273", "mw": 336.86 }, { "smiles": "CCN(CC)CCC(=O)C1CCC2=C(C1)C3=C(O2)C=CN=C3", "cid": 41274, "name": "Compound_41274", "mw": 300.4 }, { "smiles": "C1C[NH+](CC2=C1OC3=CC=CC=C23)CCCC(=O)C4=CC=C(C=C4)F.[Cl-]", "cid": 41275, "name": "Compound_41275", "mw": 373.86 }, { "smiles": "C1CN(CC2=C1OC3=CC=CC=C23)CCCC(=O)C4=CC=C(C=C4)F", "cid": 41276, "name": "Compound_41276", "mw": 337.39 }, { "smiles": "CC1C[NH+](CC2=C1OC3=CC=CC=C23)CCCC(=O)C4=CC=C(C=C4)F.[Cl-]", "cid": 41277, "name": "Compound_41277", "mw": 387.88 }, { "smiles": "CC1CN(CC2=C1OC3=CC=CC=C23)CCCC(=O)C4=CC=C(C=C4)F", "cid": 41278, "name": "Compound_41278", "mw": 351.42 }, { "smiles": "C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)N)C3=CC=CC=C3", "cid": 41279, "name": "Compound_41279", "mw": 324.43 }, { "smiles": "CC(CN1CCN(CC1)C2=CC=CC=N2)NC(=O)C3=CC=C(C=C3)N", "cid": 41280, "name": "Compound_41280", "mw": 339.44 }, { "smiles": "C1=CC=C(C(=C1)C=CC#N)[N+](=O)[O-]", "cid": 41281, "name": "Compound_41281", "mw": 174.16 }, { "smiles": "CCCCCCC(C)CCCC(C)CCCC(C)C", "cid": 41282, "name": "Compound_41282", "mw": 268.53 }, { "smiles": "CCCCCCCCC1=C2C(=CC=C(C2=CC=C1)C)C", "cid": 41283, "name": "Compound_41283", "mw": 268.44 }, { "smiles": "CCC1=CC=C(C=C1)C(=O)C(C)(C)Cl", "cid": 41284, "name": "Compound_41284", "mw": 210.7 }, { "smiles": "CCCC[C@@H]1[C@@H](CC(=O)O1)C", "cid": 41285, "name": "Compound_41285", "mw": 156.22 }, { "smiles": "C[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", "cid": 41286, "name": "Compound_41286", "mw": 394.31 }, { "smiles": "CC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", "cid": 41288, "name": "Compound_41288", "mw": 408.34 }, { "smiles": "CCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", "cid": 41289, "name": "Compound_41289", "mw": 436.39 }, { "smiles": "CCCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", "cid": 41291, "name": "Compound_41291", "mw": 464.44 }, { "smiles": "CCCCCCCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", "cid": 41293, "name": "Compound_41293", "mw": 520.55 }, { "smiles": "CCCCN(C)CC(=O)C1=CC2=C(CCC2)C=C1", "cid": 41296, "name": "Compound_41296", "mw": 245.37 }, { "smiles": "C1CCCN(CC1)CC(=O)C2=CC3=C(CCC3)C=C2", "cid": 41298, "name": "Compound_41298", "mw": 257.38 }, { "smiles": "C1CCCN(CC1)CC(C2=CC3=C(CCC3)C=C2)O", "cid": 41300, "name": "Compound_41300", "mw": 259.39 }, { "smiles": "CN1CCN(CC1)CC(=O)C2=CC3=C(CCC3)C=C2", "cid": 41302, "name": "Compound_41302", "mw": 258.36 }, { "smiles": "C1[C@H]([C@H](C([C@H]1O)C=C[C@@H](COC2=CC=CC(=C2)C(F)(F)F)O)CC=CCCCC(=O)O)O", "cid": 41305, "name": "Compound_41305", "mw": 458.47 }, { "smiles": "CCCCCC(C)CCCC(C)CCC", "cid": 41306, "name": "Compound_41306", "mw": 212.42 }, { "smiles": "CC1CCCC2=C(C3=CC=CC=C3N=C12)C", "cid": 41307, "name": "Compound_41307", "mw": 211.31 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C(C3=CN=CC=C3)O", "cid": 41308, "name": "Compound_41308", "mw": 224.26 }, { "smiles": "C1(C(C(=C(Cl)Cl)C1=C(Cl)Cl)Cl)Cl", "cid": 41309, "name": "Compound_41309", "mw": 286.8 }, { "smiles": "CCCCCCCCC(CCC)CCCC", "cid": 41310, "name": "Compound_41310", "mw": 226.45 }, { "smiles": "CCCCCCCCCCC(CC)CCC", "cid": 41311, "name": "Compound_41311", "mw": 226.45 }, { "smiles": "C1CC[NH+](C1)CCCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]", "cid": 41312, "name": "Compound_41312", "mw": 375.9 }, { "smiles": "C1CCN(C1)CCCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 41313, "name": "Compound_41313", "mw": 339.44 }, { "smiles": "CCCCCCC1=C(C(=CC=C1)O)C2=NC3=C(C=CC=C3O)C(=C2)C(=O)O", "cid": 41314, "name": "Compound_41314", "mw": 365.43 }, { "smiles": "CC(C(=O)OCC[N+](C)(C)CC[N+](C)(C)CCOC(=O)C(C)OC(=O)C)OC(=O)C.C1=CC2=C(C=CC=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]", "cid": 41315, "name": "Compound_41315", "mw": 720.82 }, { "smiles": "CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC", "cid": 41317, "name": "Compound_41317", "mw": 326.44 }, { "smiles": "CC(=O)N(C1=CC=CC2=C1C3=CC=CC=C3C2)OC(=O)C", "cid": 41318, "name": "Compound_41318", "mw": 281.31 }, { "smiles": "CC12CCC3C(C1CC[C@@H]2OC(=O)NN(C)C)CCC4=C3C=CC(=C4)O", "cid": 41319, "name": "Compound_41319", "mw": 358.48 }, { "smiles": "CCCCCCCCCCCCN(C)N=O", "cid": 41320, "name": "Compound_41320", "mw": 228.38 }, { "smiles": "C=C1CC[C@]2([C@@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O", "cid": 41321, "name": "Compound_41321", "mw": 339.44 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2", "cid": 41322, "name": "Compound_41322", "mw": 302.33 }, { "smiles": "CC12CCCCCCC1CC(=O)C2", "cid": 41324, "name": "Compound_41324", "mw": 180.29 }, { "smiles": "CC12CCCCCCC1CCC(=O)C2", "cid": 41325, "name": "Compound_41325", "mw": 194.32 }, { "smiles": "CCCCC(C)(C(=O)OCC)C(=O)OCC", "cid": 41326, "name": "Compound_41326", "mw": 230.3 }, { "smiles": "CN1C(=CN=C1C=C2CCC3=C(C2=O)C=CC(=C3)OCCN(C)C)[N+](=O)[O-]", "cid": 41328, "name": "Compound_41328", "mw": 370.41 }, { "smiles": "CCCCCC(C)CCCC(C)CCCC(C)CCCC(C)C", "cid": 41329, "name": "Compound_41329", "mw": 324.64 }, { "smiles": "CCOC(=O)C=CC(=O)O", "cid": 41331, "name": "Compound_41331", "mw": 144.13 }, { "smiles": "CSC(CNC(=O)C1=CNC2=CC=CC=C21)(C3=CNC4=CC=CC=C43)O", "cid": 41332, "name": "Compound_41332", "mw": 365.46 }, { "smiles": "CCCC(C)(C=C)O", "cid": 41333, "name": "Compound_41333", "mw": 114.19 }, { "smiles": "CC(=O)[O-].C1CCC(CC1)NC=[NH+]C2CCCCC2", "cid": 41335, "name": "Compound_41335", "mw": 268.4 }, { "smiles": "C1CCC(CC1)NC=NC2CCCCC2", "cid": 41336, "name": "Compound_41336", "mw": 208.35 }, { "smiles": "C1=CC2=CC3=C(C(=CC=C3)C[NH3+])N=C2C(=C1)C[NH3+].[Cl-].[Cl-]", "cid": 41337, "name": "Compound_41337", "mw": 310.23 }, { "smiles": "C1=CC2=CC3=C(C(=CC=C3)CN)N=C2C(=C1)CN", "cid": 41338, "name": "Compound_41338", "mw": 237.31 }, { "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)CN=C(C4=CC=NC=C4)N)C(=O)O)C", "cid": 41340, "name": "Compound_41340", "mw": 510.58 }, { "smiles": "CC(C(Br)Br)Cl", "cid": 41341, "name": "Compound_41341", "mw": 236.33 }, { "smiles": "CCCCC(CC)CCC(C)Br", "cid": 41342, "name": "Compound_41342", "mw": 235.21 }, { "smiles": "CC(C)(C(=O)OC)OC1=CC=C(C=C1)Cl", "cid": 41343, "name": "Compound_41343", "mw": 228.68 }, { "smiles": "CCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCC(C)CC(C)CC", "cid": 41344, "name": "Compound_41344", "mw": 605.18 }, { "smiles": "CC[NH+](CC1=CC=CC=C1)CC(COC2=C3C(=C(C4=C2OC=CC4=O)O)C=C(O3)C)O.[Cl-]", "cid": 41345, "name": "Compound_41345", "mw": 459.93 }, { "smiles": "CCN(CC1=CC=CC=C1)CC(COC2=C3C(=C(C4=C2OC=CC4=O)O)C=C(O3)C)O", "cid": 41346, "name": "Compound_41346", "mw": 423.47 }, { "smiles": "CC1=CC2=C(O1)C(=C3C(=C(C=CO3)OCC(C[NH+](CC4=CC=CC=C4)C(C)C)O)C2=O)OC.[Cl-]", "cid": 41347, "name": "Compound_41347", "mw": 487.98 }, { "smiles": "CC1=CC2=C(O1)C(=C3C(=C(C=CO3)OCC(CN(CC4=CC=CC=C4)C(C)C)O)C2=O)OC", "cid": 41348, "name": "Compound_41348", "mw": 451.52 }, { "smiles": "CC[NH2+]CC(COC1=C2C(=C(C3=C1OC=CC3=O)O)C=C(O2)C)O.[Cl-]", "cid": 41349, "name": "Compound_41349", "mw": 369.8 }, { "smiles": "CCNCC(COC1=C2C(=C(C3=C1OC=CC3=O)O)C=C(O2)C)O", "cid": 41350, "name": "Compound_41350", "mw": 333.34 }, { "smiles": "CC1=CC2=C(C3=C(C(=C2O1)OCC(C[NH2+]CC(C)C)O)OC=CC3=O)O.[Cl-]", "cid": 41351, "name": "Compound_41351", "mw": 397.86 }, { "smiles": "CC1=CC2=C(C3=C(C(=C2O1)OCC(CNCC(C)C)O)OC=CC3=O)O", "cid": 41352, "name": "Compound_41352", "mw": 361.39 }, { "smiles": "CC1=CC2=C(C3=C(C(=C2O1)OCC(C[NH2+]C(C)(C)C)O)OC=CC3=O)O.[Cl-]", "cid": 41353, "name": "Compound_41353", "mw": 397.86 }, { "smiles": "CC1=CC2=C(C3=C(C(=C2O1)OCC(CNC(C)(C)C)O)OC=CC3=O)O", "cid": 41354, "name": "Compound_41354", "mw": 361.39 }, { "smiles": "CC1=CC2=C(O1)C(=C3C(=C(C=CO3)OCC(C[NH2+]C(C)C)O)C2=O)OC.[Cl-]", "cid": 41355, "name": "Compound_41355", "mw": 397.86 }, { "smiles": "CC1=CC2=C(O1)C(=C3C(=C(C=CO3)OCC(CNC(C)C)O)C2=O)OC", "cid": 41356, "name": "Compound_41356", "mw": 361.39 }, { "smiles": "C1=CC(=CC(=C1)Cl)CN=C(N)N", "cid": 41357, "name": "Compound_41357", "mw": 183.64 }, { "smiles": "CCCCCCCCCCCCC(C)OC(=O)CCCCCCC", "cid": 41358, "name": "Compound_41358", "mw": 340.59 }, { "smiles": "CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5(C4CCC5)C)C)C)C)C", "cid": 41359, "name": "Compound_41359", "mw": 370.67 }, { "smiles": "C1=CC(=C2C(=C1O)C(=CN2)CCN)O", "cid": 41360, "name": "Compound_41360", "mw": 192.22 }, { "smiles": "C1=CC(=C2C(=C1O)C(=CN2)CCCN)O", "cid": 41361, "name": "Compound_41361", "mw": 206.24 }, { "smiles": "C1=CC=C(C(=C1)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl", "cid": 41362, "name": "Compound_41362", "mw": 326.44 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "cid": 41363, "name": "Compound_41363", "mw": 360.88 }, { "smiles": "C1C[C@H]([C@@H]1CS)N.Cl", "cid": 41364, "name": "Compound_41364", "mw": 153.68 }, { "smiles": "C1CC(C1CS)N", "cid": 41365, "name": "Compound_41365", "mw": 117.22 }, { "smiles": "CC1=CC2=C(O1)C(=C3C(=C(C=CO3)OC)C2=O)OCC(C[NH2+]C(C)C)O.[Cl-]", "cid": 41366, "name": "Compound_41366", "mw": 397.86 }, { "smiles": "CC1=CC2=C(O1)C(=C3C(=C(C=CO3)OC)C2=O)OCC(CNC(C)C)O", "cid": 41367, "name": "Compound_41367", "mw": 361.39 }, { "smiles": "CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O", "cid": 41368, "name": "Compound_41368", "mw": 295.77 }, { "smiles": "CC(C)(C)P(=O)(C1=CC=CC=C1)F", "cid": 41369, "name": "Compound_41369", "mw": 200.19 }, { "smiles": "C1=CC=C(C=C1)CC2=NC3=C(C=CN=C3)N=N2", "cid": 41370, "name": "Compound_41370", "mw": 222.25 }, { "smiles": "CC(COC(=O)C=C(C)C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3.C=CN1CCCC1=O", "cid": 41371, "name": "Compound_41371", "mw": 439.51 }, { "smiles": "COCN1C(=O)C(N(C1=O)COC)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 41372, "name": "Compound_41372", "mw": 340.38 }, { "smiles": "CCC1(C(=O)N(C(=O)N1)COC(=O)C)C2=CC=CC=C2", "cid": 41373, "name": "Compound_41373", "mw": 276.29 }, { "smiles": "CCCCCCCCC1CCCC2=C(C=CC(=C12)C)C", "cid": 41374, "name": "Compound_41374", "mw": 272.48 }, { "smiles": "CON=C(C1=CC=CO1)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O", "cid": 41375, "name": "Compound_41375", "mw": 424.39 }, { "smiles": "CC1=C(N=CN1)CSCCNC(=NCCCC2=CN=CN2)N", "cid": 41376, "name": "Compound_41376", "mw": 321.45 }, { "smiles": "C1=CC=C(C=C1)C(=CC[NH3+])C2=CC=CC=C2.[Cl-]", "cid": 41377, "name": "Compound_41377", "mw": 245.75 }, { "smiles": "C1=CC=C(C=C1)C(=CCN)C2=CC=CC=C2", "cid": 41378, "name": "Compound_41378", "mw": 209.29 }, { "smiles": "CCCCCCCCCCCCCCCCCCC1C(CC(CC1C)C)C", "cid": 41379, "name": "Compound_41379", "mw": 378.73 }, { "smiles": "CC(=O)C=CCCCC=C", "cid": 41380, "name": "Compound_41380", "mw": 138.21 }, { "smiles": "CCN(CC(=C)C)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", "cid": 41381, "name": "Compound_41381", "mw": 333.27 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SN(C)C)C", "cid": 41382, "name": "Compound_41382", "mw": 296.39 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SN3CCOCC3)C", "cid": 41383, "name": "Compound_41383", "mw": 338.43 }, { "smiles": "CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 41384, "name": "Compound_41384", "mw": 380.55 }, { "smiles": "CC1=C(S(=O)(=O)CCS1(=O)=O)C", "cid": 41385, "name": "Compound_41385", "mw": 210.28 }, { "smiles": "CC(C1=CC(=C(C=C1)Cl)Cl)N2C(=O)CC(=N2)N", "cid": 41386, "name": "Compound_41386", "mw": 272.13 }, { "smiles": "CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H](C23CC[C@H](C1([C@H]2C(=O)CC3)C)C)C)O)(C)C=C", "cid": 41388, "name": "Compound_41388", "mw": 493.75 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)Cl)O", "cid": 41389, "name": "Compound_41389", "mw": 232.67 }, { "smiles": "C[Si](C)(C)N1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", "cid": 41390, "name": "Compound_41390", "mw": 342.9 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C", "cid": 41392, "name": "Compound_41392", "mw": 352.5 }, { "smiles": "CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C=O", "cid": 41394, "name": "Compound_41394", "mw": 338.48 }, { "smiles": "CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)N.CS(=O)(=O)O.CS(=O)(=O)O", "cid": 41395, "name": "Compound_41395", "mw": 545.71 }, { "smiles": "CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)N", "cid": 41396, "name": "Compound_41396", "mw": 353.49 }, { "smiles": "CC(=O)OCC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C", "cid": 41398, "name": "Compound_41398", "mw": 382.53 }, { "smiles": "CN1CCN(CC1)C2CC3C=CC=CC3SC4=C2C=C(C=C4)CO", "cid": 41400, "name": "Compound_41400", "mw": 342.51 }, { "smiles": "C(=CC(=O)O)C(O)O", "cid": 41401, "name": "Compound_41401", "mw": 118.09 }, { "smiles": "CCOC1=CC=CC2=C1OCN(C2)CCC3=CC=CC=C3", "cid": 41402, "name": "Compound_41402", "mw": 283.37 }, { "smiles": "CC1=CC(=C(C=C1)N=CN(C)SC2=CC=C(C=C2)Cl)C", "cid": 41403, "name": "Compound_41403", "mw": 304.85 }, { "smiles": "C1=CC=C(C(=C1)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "cid": 41404, "name": "Compound_41404", "mw": 326.44 }, { "smiles": "CC(C)(C)CCCC=O", "cid": 41406, "name": "Compound_41406", "mw": 128.22 }, { "smiles": "C(CSC(=[NH2+])N)[NH+](CCSC(=[NH2+])N)CCSC(=[NH2+])N.[Cl-].[Cl-].[Cl-].[Cl-]", "cid": 41407, "name": "Compound_41407", "mw": 469.36 }, { "smiles": "C(CSC(=N)N)N(CCSC(=N)N)CCSC(=N)N", "cid": 41408, "name": "Compound_41408", "mw": 323.52 }, { "smiles": "C1=CC=C(C=C1)CC(=O)NC(CC2=CC=C(C=C2)Cl)C(=O)O", "cid": 41410, "name": "Compound_41410", "mw": 317.77 }, { "smiles": "CC(C)COC(=O)NC(CC1=CC=C(C=C1)Cl)C(=O)O", "cid": 41412, "name": "Compound_41412", "mw": 299.75 }, { "smiles": "CC1=C(C=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)Cl)C(=O)O)N(CCCl)CCCl", "cid": 41413, "name": "Compound_41413", "mw": 457.79 }, { "smiles": "C1=CC=C(C=C1)COC(=O)NC(CC2=CC=C(C=C2)Cl)C(=O)O", "cid": 41415, "name": "Compound_41415", "mw": 333.77 }, { "smiles": "C1=CC(=CC=C1CC(C(=O)O)NC(=O)CC2=CC=C(C=C2)N(CCCl)CCCl)Cl", "cid": 41416, "name": "Compound_41416", "mw": 457.79 }, { "smiles": "C1=CC(=CC=C1CC(C(=O)O)NC(=O)CCBr)Cl", "cid": 41417, "name": "Compound_41417", "mw": 334.6 }, { "smiles": "C1CC1C[NH2+]CCC2=CNC3=CC=CC=C32.[Cl-]", "cid": 41418, "name": "Compound_41418", "mw": 250.77 }, { "smiles": "C1CC1CNCCC2=CNC3=CC=CC=C32", "cid": 41419, "name": "Compound_41419", "mw": 214.31 }, { "smiles": "C1CC1[NH2+]CCC2=CNC3=CC=CC=C32.[Cl-]", "cid": 41420, "name": "Compound_41420", "mw": 236.75 }, { "smiles": "C1CC1NCCC2=CNC3=CC=CC=C32", "cid": 41421, "name": "Compound_41421", "mw": 200.29 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CC[NH2+]C3CC3.[Cl-]", "cid": 41422, "name": "Compound_41422", "mw": 266.77 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CCNC3CC3", "cid": 41423, "name": "Compound_41423", "mw": 230.31 }, { "smiles": "COC1=CC=CC2=C1NC=C2CC[NH2+]C3CC3.[Cl-]", "cid": 41424, "name": "Compound_41424", "mw": 266.77 }, { "smiles": "COC1=CC=CC2=C1NC=C2CCNC3CC3", "cid": 41425, "name": "Compound_41425", "mw": 230.31 }, { "smiles": "CC1CCCC2C1(CC(CC2=O)C(C)C)C", "cid": 41426, "name": "Compound_41426", "mw": 222.37 }, { "smiles": "CC1CCCC2C1(CC(C(=O)C2)C(C)C)C", "cid": 41427, "name": "Compound_41427", "mw": 222.37 }, { "smiles": "C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl", "cid": 41428, "name": "Compound_41428", "mw": 256.47 }, { "smiles": "C1=CC(=CC=C1C(=CC=O)Cl)F", "cid": 41429, "name": "Compound_41429", "mw": 184.6 }, { "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-]", "cid": 41430, "name": "Compound_41430", "mw": 225.2 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC", "cid": 41431, "name": "Compound_41431", "mw": 396.7 }, { "smiles": "CC1CN(CC(N1N=O)C)N=O", "cid": 41432, "name": "Compound_41432", "mw": 172.19 }, { "smiles": "CNC(=O)ON=C1CSCCS1", "cid": 41433, "name": "Compound_41433", "mw": 206.29 }, { "smiles": "CCN(C1=CC=C(C=C1)N=NC2=CC=CC=C2)OC(=O)C3=CC=CC=C3", "cid": 41434, "name": "Compound_41434", "mw": 345.4 }, { "smiles": "CC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)OC(=O)C3=CC=CC=C3", "cid": 41435, "name": "Compound_41435", "mw": 345.4 }, { "smiles": "CCC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)OC(=O)C3=CC=CC=C3", "cid": 41436, "name": "Compound_41436", "mw": 359.43 }, { "smiles": "CCC1=CC=C(C=C1)N=NC2=CC=C(C=C2)NC", "cid": 41437, "name": "Compound_41437", "mw": 239.32 }, { "smiles": "C=CCN(CCO)CCO.C=CCN(CCO)CCO.[Cl-].[Cl-].[Co+2]", "cid": 41438, "name": "Compound_41438", "mw": 420.24 }, { "smiles": "C=CCN(CCO)CCO", "cid": 41439, "name": "Compound_41439", "mw": 145.2 }, { "smiles": "CCCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCCC", "cid": 41440, "name": "Compound_41440", "mw": 450.88 }, { "smiles": "CCOC(C#CC(=O)C)OCC", "cid": 41441, "name": "Compound_41441", "mw": 170.21 }, { "smiles": "CC(C)CCC#CC(C)(C)C", "cid": 41442, "name": "Compound_41442", "mw": 152.28 }, { "smiles": "C1=CC(=CC=C1C(=CC=O)Cl)I", "cid": 41443, "name": "Compound_41443", "mw": 292.5 }, { "smiles": "C(CCCNC(=O)OCC#CI)CCNC(=O)OCC#CI", "cid": 41444, "name": "Compound_41444", "mw": 532.12 }, { "smiles": "CC1=CC(=C2C(=CC=C3C2=NC=N3)N1)NC4=CC=C(C=C4)N(C)C(=O)C.Cl", "cid": 41445, "name": "Compound_41445", "mw": 381.87 }, { "smiles": "CC1=CC(=C2C(=CC=C3C2=NC=N3)N1)NC4=CC=C(C=C4)N(C)C(=O)C", "cid": 41446, "name": "Compound_41446", "mw": 345.41 }, { "smiles": "C1CC2CC3C(C2C1)O3", "cid": 41447, "name": "Compound_41447", "mw": 124.18 }, { "smiles": "C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O", "cid": 41448, "name": "Compound_41448", "mw": 268.27 }, { "smiles": "CC(C)NCC(COC1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2)O", "cid": 41449, "name": "Compound_41449", "mw": 353.42 }, { "smiles": "CC(C)(C)NCC(COC1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2)O", "cid": 41450, "name": "Compound_41450", "mw": 367.45 }, { "smiles": "CC1=C(OC2=CC=CC=C2C1=O)C3=CC=C(C=C3)OCC(CNC(C)C)O", "cid": 41451, "name": "Compound_41451", "mw": 367.45 }, { "smiles": "CC1(CC(=O)C2=CC=CC=C2O1)C3=CC=C(C=C3)OCC(CNC(C)(C)C)O", "cid": 41452, "name": "Compound_41452", "mw": 383.49 }, { "smiles": "CC(CCC(CCCCC(CCC(C)CC(C)(C)C)CCC(C)CC(C)(C)C)CCC(C)CC(C)(C)C)CC(C)(C)C", "cid": 41453, "name": "Compound_41453", "mw": 591.15 }, { "smiles": "C[NH+]1CCN(CC1)C2=C(C(=NC(=N2)N(C)C(=O)C3=CC=CC=C3)Cl)SC.[Cl-]", "cid": 41454, "name": "Compound_41454", "mw": 428.39 }, { "smiles": "CN1CCN(CC1)C2=C(C(=NC(=N2)N(C)C(=O)C3=CC=CC=C3)Cl)SC", "cid": 41455, "name": "Compound_41455", "mw": 391.93 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC(=CC=C1)Cl.[Cl-]", "cid": 41456, "name": "Compound_41456", "mw": 277.2 }, { "smiles": "CCN(CC)CC(=O)NC1=CC(=CC=C1)Cl", "cid": 41457, "name": "Compound_41457", "mw": 240.73 }, { "smiles": "CC1(C2=CC=CC=C2NC1=O)N3CCCCC3", "cid": 41458, "name": "Compound_41458", "mw": 230.31 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C=C(C#N)C#N", "cid": 41459, "name": "Compound_41459", "mw": 254.29 }, { "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CC5=C(C4)NC6=C5C=C(C=C6)OC)C)C", "cid": 41460, "name": "Compound_41460", "mw": 489.79 }, { "smiles": "CCCCCCC(C)C(C)(C)C", "cid": 41461, "name": "Compound_41461", "mw": 170.34 }, { "smiles": "CC(C)(C)C1=NN=C(S1)N2C(CN(C2=O)C)O", "cid": 41462, "name": "Compound_41462", "mw": 256.33 }, { "smiles": "CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl", "cid": 41463, "name": "Compound_41463", "mw": 378.93 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(SC2=CC=CC=C21)SC", "cid": 41464, "name": "Compound_41464", "mw": 367.52 }, { "smiles": "CCCCCCCCCCCCC(C)C(=O)OC", "cid": 41465, "name": "Compound_41465", "mw": 256.43 }, { "smiles": "C1CC(CN(C1)N=O)O", "cid": 41466, "name": "Compound_41466", "mw": 130.15 }, { "smiles": "CC1CCC(N1N=O)C", "cid": 41467, "name": "Compound_41467", "mw": 128.17 }, { "smiles": "CC1CN(C(CN1N=O)C)N=O", "cid": 41468, "name": "Compound_41468", "mw": 172.19 }, { "smiles": "C1CN(CCC1=O)N=O", "cid": 41469, "name": "Compound_41469", "mw": 128.13 }, { "smiles": "C1CN(CC=C1)N=O", "cid": 41470, "name": "Compound_41470", "mw": 112.13 }, { "smiles": "C1CN(CCC1O)N=O", "cid": 41471, "name": "Compound_41471", "mw": 130.15 }, { "smiles": "CC1CN(CCN1N=O)N=O", "cid": 41472, "name": "Compound_41472", "mw": 158.16 }, { "smiles": "C1CN(CCN(C1)N=O)N=O", "cid": 41473, "name": "Compound_41473", "mw": 158.16 }, { "smiles": "COC(=O)C(C1CCCCN1N=O)C2=CC=CC=C2", "cid": 41474, "name": "Compound_41474", "mw": 262.31 }, { "smiles": "C[Si](C)(C)OCC1=CC(=O)C(=CO1)O[Si](C)(C)C", "cid": 41475, "name": "Compound_41475", "mw": 286.48 }, { "smiles": "CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O.O", "cid": 41476, "name": "Compound_41476", "mw": 565.73 }, { "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4(C3CC[C@@]4(C(=O)CSC(=O)C(C)(C)C)O)C)O", "cid": 41477, "name": "Compound_41477", "mw": 462.65 }, { "smiles": "C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-]", "cid": 41478, "name": "Compound_41478", "mw": 406.28 }, { "smiles": "C1=CC(=CC=C1C2(C(=O)N(C(=O)N2Cl)Cl)C3=CC=C(C=C3)Cl)Cl", "cid": 41479, "name": "Compound_41479", "mw": 390.05 }, { "smiles": "CCOC(=O)C1=C2CCC(C2=CC=C1)(C)C", "cid": 41480, "name": "Compound_41480", "mw": 218.3 }, { "smiles": "C(CSCC(=O)O)C(C(=O)O)N", "cid": 41481, "name": "Compound_41481", "mw": 193.22 }, { "smiles": "CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O", "cid": 41482, "name": "Compound_41482", "mw": 1624.53 }, { "smiles": "CCCCOC(=O)N(CC)N=O", "cid": 41483, "name": "Compound_41483", "mw": 174.2 }, { "smiles": "CC(C(=O)[O-])OC1=CC(=C(C=C1Cl)Cl)Cl.C[NH2+]C", "cid": 41484, "name": "Compound_41484", "mw": 314.6 }, { "smiles": "CC[NH+]1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)CC)OC.[Cl-]", "cid": 41485, "name": "Compound_41485", "mw": 390.93 }, { "smiles": "CC(=O)OC1=CC=CC=C1C=CC(=O)O", "cid": 41486, "name": "Compound_41486", "mw": 206.2 }, { "smiles": "CCC(C1=CC2=C(CC1)C=C(C=C2)OC)C(C)(C)C(=O)O", "cid": 41487, "name": "Compound_41487", "mw": 288.39 }, { "smiles": "CCCC(C1=CC2=C(CC1)C=C(C=C2)OC)C(C)(C)C(=O)O", "cid": 41488, "name": "Compound_41488", "mw": 302.41 }, { "smiles": "CC(C1=CC=CC=C1)C(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)OCCN4CCCC4", "cid": 41489, "name": "Compound_41489", "mw": 413.56 }, { "smiles": "CCCCN(CC(CC)O)N=O", "cid": 41490, "name": "Compound_41490", "mw": 174.24 }, { "smiles": "CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C3CC[C@@H](C4)O)CI)C", "cid": 41491, "name": "Compound_41491", "mw": 512.56 }, { "smiles": "CC1CC2=CC3=C(C(=C2C(=O)O1)O)C(=O)C(=C(C3=O)OC)C4=C(C5=C(C6=C(CC(OC6=O)C)C=C5C=C4OC)O)O", "cid": 41492, "name": "Compound_41492", "mw": 560.51 }, { "smiles": "CC(C)CC(=O)CC(C)(CCC(=O)C1=COC=C1)O", "cid": 41493, "name": "Compound_41493", "mw": 266.34 }, { "smiles": "CC(C)NCC(COC1=CC=CC2=C1OC(=C2)C(C)O)O", "cid": 41496, "name": "Compound_41496", "mw": 293.36 }, { "smiles": "CCCCC=CC=CC(C)(C)C", "cid": 41497, "name": "Compound_41497", "mw": 166.31 }, { "smiles": "CC12CCC3C(C1CC[C@@H]2OC(=O)CBr)CCC4=CC(=O)CCC34", "cid": 41498, "name": "Compound_41498", "mw": 395.34 }, { "smiles": "CN(C)C1=CC=C(C=C1)N2C(=O)C3=C(CCC=C3)N=N2", "cid": 41499, "name": "Compound_41499", "mw": 268.32 }, { "smiles": "CCNC(=O)C(=O)C1=CNC2=CC=CC=C21", "cid": 41500, "name": "Compound_41500", "mw": 216.24 }, { "smiles": "CC(C)NC(=O)C(=O)C1=CN(C2=CC=CC=C21)C", "cid": 41501, "name": "Compound_41501", "mw": 244.29 }, { "smiles": "CNCC(C1=CN(C2=CC=CC=C21)C)O", "cid": 41502, "name": "Compound_41502", "mw": 204.27 }, { "smiles": "CN1C=C(C2=CC=CC=C21)C(CNCC3=CC=CC=C3)O", "cid": 41503, "name": "Compound_41503", "mw": 280.37 }, { "smiles": "C1=CC=C2C(=C1)N=CN2CCN", "cid": 41504, "name": "Compound_41504", "mw": 161.21 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC(=O)N(CCCl)N=O", "cid": 41505, "name": "Compound_41505", "mw": 273.63 }, { "smiles": "CC1([C@@H]([C@@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C(F)F)C", "cid": 41506, "name": "Compound_41506", "mw": 346.37 }, { "smiles": "CC1([C@@H]([C@@H]1C(=O)O)C=C(Cl)Cl)C", "cid": 41507, "name": "Compound_41507", "mw": 209.07 }, { "smiles": "CC1=CC(=C(C=C1)C)CC(C)C", "cid": 41508, "name": "Compound_41508", "mw": 162.28 }, { "smiles": "CCC(=C)COC(=O)C", "cid": 41509, "name": "Compound_41509", "mw": 128.17 }, { "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "cid": 41510, "name": "Compound_41510", "mw": 409.31 }, { "smiles": "C#CCOC1=CC=C(C=C1)N2C(=O)C3CC=CCC3C2=O", "cid": 41511, "name": "Compound_41511", "mw": 281.31 }, { "smiles": "C1CC[NH+](CC1)CC#CCN2C(=O)C3CC=CCC3C2=O.[Cl-]", "cid": 41512, "name": "Compound_41512", "mw": 322.84 }, { "smiles": "C1CCN(CC1)CC#CCN2C(=O)C3CC=CCC3C2=O", "cid": 41513, "name": "Compound_41513", "mw": 286.38 }, { "smiles": "CCCCC#CC#CC(C)(C)C", "cid": 41514, "name": "Compound_41514", "mw": 162.28 }, { "smiles": "CC1CC=C(C2=C1C=CC(=C2)C)C", "cid": 41515, "name": "Compound_41515", "mw": 172.27 }, { "smiles": "CCC=CCC=CCC=CCCCCCCCCCC(=O)OC", "cid": 41516, "name": "Compound_41516", "mw": 320.52 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC", "cid": 41517, "name": "Compound_41517", "mw": 424.75 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC", "cid": 41518, "name": "Compound_41518", "mw": 438.78 }, { "smiles": "CC1=CC(=C(C(=C1C)CCC(=O)O)C)C", "cid": 41519, "name": "Compound_41519", "mw": 206.28 }, { "smiles": "CC1C(C(=O)C=C1C)C", "cid": 41520, "name": "Compound_41520", "mw": 124.18 }, { "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)OC2=C(C(=C(C=C2Cl)Cl)Cl)Cl", "cid": 41521, "name": "Compound_41521", "mw": 411.33 }, { "smiles": "C1=CC(=C(C2=C1OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl", "cid": 41522, "name": "Compound_41522", "mw": 374.86 }, { "smiles": "CCOC(=O)C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC", "cid": 41523, "name": "Compound_41523", "mw": 332.36 }, { "smiles": "CC(=O)C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC", "cid": 41524, "name": "Compound_41524", "mw": 302.33 }, { "smiles": "CC(C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC)O", "cid": 41525, "name": "Compound_41525", "mw": 304.35 }, { "smiles": "CC(C)(C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC)O", "cid": 41526, "name": "Compound_41526", "mw": 318.38 }, { "smiles": "C1=C2C(=C(C(=C1Br)Br)Br)C(=C(C(=C2Br)Br)Br)Br", "cid": 41527, "name": "Compound_41527", "mw": 680.45 }, { "smiles": "CC(C)[NH2+]C(C)C(C1=CC=CC=C1)O.[Cl-]", "cid": 41528, "name": "Compound_41528", "mw": 229.75 }, { "smiles": "CC(C)NC(C)C(C1=CC=CC=C1)O", "cid": 41529, "name": "Compound_41529", "mw": 193.29 }, { "smiles": "CC(C)[NH2+]CC(C1=CC(=CC=C1)O)O.[Cl-]", "cid": 41530, "name": "Compound_41530", "mw": 231.72 }, { "smiles": "C1C2=CC=CC=C2C(=O)C3=C(O1)C=C(C=C3)CC(=O)O", "cid": 41531, "name": "Compound_41531", "mw": 268.27 }, { "smiles": "CC(C1=CC2=C(C=C1)C(=O)C3=C(CO2)C=C(C=C3)Cl)C(=O)O", "cid": 41532, "name": "Compound_41532", "mw": 316.74 }, { "smiles": "CC(C1=CC2=C(C=C1)C(=O)C3=CC=CC=C3CO2)C(=O)O", "cid": 41533, "name": "Compound_41533", "mw": 282.29 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C2=CC=C(C4=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]", "cid": 41534, "name": "Compound_41534", "mw": 292.25 }, { "smiles": "C1CN(CCC1C(=O)C2=CC=C(C=C2)Cl)CCCC(=O)C3=CC=C(C=C3)F.Cl", "cid": 41535, "name": "Compound_41535", "mw": 424.34 }, { "smiles": "C1CN(CCC1C(=O)C2=CC=C(C=C2)Cl)CCCC(=O)C3=CC=C(C=C3)F", "cid": 41536, "name": "Compound_41536", "mw": 387.88 }, { "smiles": "CC1([C@H]([C@@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C(F)F)C", "cid": 41537, "name": "Compound_41537", "mw": 346.37 }, { "smiles": "CC1([C@@H]([C@@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C", "cid": 41538, "name": "Compound_41538", "mw": 480.2 }, { "smiles": "CC1([C@H]([C@@H]1C(=O)O)C=C(Cl)Cl)C", "cid": 41539, "name": "Compound_41539", "mw": 209.07 }, { "smiles": "C1=CC=C(C=C1)C2=C(C=CC(=C2Cl)Cl)Cl", "cid": 41540, "name": "Compound_41540", "mw": 257.55 }, { "smiles": "C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl", "cid": 41541, "name": "Compound_41541", "mw": 257.55 }, { "smiles": "CC(=O)C(C=C)C1CCCCC1", "cid": 41542, "name": "Compound_41542", "mw": 166.26 }, { "smiles": "CCOCC=CC(C)(C)C", "cid": 41543, "name": "Compound_41543", "mw": 142.24 }, { "smiles": "CN(C1=CC=CC=C1)C(=O)C2=CC=CC=C2NC(=O)CN3CCOCC3", "cid": 41544, "name": "Compound_41544", "mw": 353.42 }, { "smiles": "CN(C1=CC=CC=C1C(=O)NC2=CC=CC=C2)C(=O)CN3CCOCC3", "cid": 41545, "name": "Compound_41545", "mw": 353.42 }, { "smiles": "CN(C1=CC=CC=C1)C(=O)C2=CC=CC=C2N(C)C(=O)CN3CCOCC3", "cid": 41546, "name": "Compound_41546", "mw": 367.45 }, { "smiles": "CC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2N(C)C(=O)CN3CCCCC3", "cid": 41547, "name": "Compound_41547", "mw": 365.48 }, { "smiles": "CC1=CC=C(C=C1)N(C)C(=O)C2=CC=CC=C2N(C)C(=O)CN3CCCCC3", "cid": 41548, "name": "Compound_41548", "mw": 379.5 }, { "smiles": "CCC1(C2=CC=CC=C2OC(=N1)C[NH+](CC)CC)CC.[Cl-]", "cid": 41549, "name": "Compound_41549", "mw": 310.87 }, { "smiles": "CCC1(C2=CC=CC=C2OC(=N1)CN(CC)CC)CC", "cid": 41550, "name": "Compound_41550", "mw": 274.41 }, { "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2)Cl)Cl", "cid": 41551, "name": "Compound_41551", "mw": 257.55 }, { "smiles": "CC=C(C)C(=O)OCCC1=CC=CC=C1", "cid": 41552, "name": "Compound_41552", "mw": 204.27 }, { "smiles": "C(COC=CC(C(=O)O)N)[NH3+].[Cl-]", "cid": 41553, "name": "Compound_41553", "mw": 196.63 }, { "smiles": "C(COC=CC(C(=O)O)N)N", "cid": 41554, "name": "Compound_41554", "mw": 160.17 }, { "smiles": "C1=CC=C(C=C1)C2=C(C(=CC(=C2)Cl)Cl)Cl", "cid": 41555, "name": "Compound_41555", "mw": 257.55 }, { "smiles": "C1=C(C=C(C(=C1Cl)OC2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl", "cid": 41556, "name": "Compound_41556", "mw": 376.88 }, { "smiles": "C1=CC(=C(C2=C1C3=C(O2)C=CC(=C3Cl)Cl)Cl)Cl", "cid": 41558, "name": "Compound_41558", "mw": 305.97 }, { "smiles": "CCCCCCCCCCC(C)(CCCCCC)O", "cid": 41559, "name": "Compound_41559", "mw": 270.5 }, { "smiles": "C1CCC(CC1)C#CCCl", "cid": 41560, "name": "Compound_41560", "mw": 156.66 }, { "smiles": "CC(C)(CCCOC)O", "cid": 41561, "name": "Compound_41561", "mw": 132.2 }, { "smiles": "CCCCOCCCC(=O)O", "cid": 41562, "name": "Compound_41562", "mw": 160.21 }, { "smiles": "CCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O", "cid": 41563, "name": "Compound_41563", "mw": 425.53 }, { "smiles": "CCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O", "cid": 41564, "name": "Compound_41564", "mw": 453.58 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O", "cid": 41565, "name": "Compound_41565", "mw": 509.69 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O", "cid": 41566, "name": "Compound_41566", "mw": 481.63 }, { "smiles": "CC1=CC(=NC(=N1)SCC(=O)O)C", "cid": 41567, "name": "Compound_41567", "mw": 198.25 }, { "smiles": "CC(COC)OCCCN", "cid": 41568, "name": "Compound_41568", "mw": 147.22 }, { "smiles": "CC1=CC(=C(O1)C)S", "cid": 41569, "name": "Compound_41569", "mw": 128.2 }, { "smiles": "CC1=CC(=C(O1)C)SC(=O)CC(C)C", "cid": 41570, "name": "Compound_41570", "mw": 212.31 }, { "smiles": "CC[C@H](COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)[NH+](C)CC[NH+](C)[C@H](CC)COC(=O)C2=CC(=C(C(=C2)OC)OC)OC.[Cl-].[Cl-]", "cid": 41571, "name": "Compound_41571", "mw": 693.66 }, { "smiles": "CC[C@H](COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)N(C)CCN(C)[C@H](CC)COC(=O)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 41572, "name": "Compound_41572", "mw": 620.74 }, { "smiles": "CCOC(=O)COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", "cid": 41573, "name": "Compound_41573", "mw": 352.43 }, { "smiles": "C1=CC(=C(C(=C1)Cl)CN2C=NC3=C(N=CN=C32)N)F", "cid": 41574, "name": "Compound_41574", "mw": 277.69 }, { "smiles": "C1=CC(=CC=C1C(=O)NCC(=O)O)I", "cid": 41575, "name": "Compound_41575", "mw": 305.07 }, { "smiles": "CCCCCC(=O)NC1=CC(=CC=C1)O", "cid": 41576, "name": "Compound_41576", "mw": 207.27 }, { "smiles": "CCC(C)(C)C(=O)NC1=CC(=CC=C1)O", "cid": 41577, "name": "Compound_41577", "mw": 207.27 }, { "smiles": "CCCCC(C)C(=O)NC1=CC(=CC=C1)O", "cid": 41578, "name": "Compound_41578", "mw": 221.3 }, { "smiles": "CC(=CC(=O)NC1=CC(=CC=C1)O)C", "cid": 41579, "name": "Compound_41579", "mw": 191.23 }, { "smiles": "COC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41580, "name": "Compound_41580", "mw": 314.81 }, { "smiles": "COC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", "cid": 41581, "name": "Compound_41581", "mw": 278.35 }, { "smiles": "COC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41582, "name": "Compound_41582", "mw": 314.81 }, { "smiles": "COC1=CC=C(C=C1)NC(=O)OCCN2CCCCC2", "cid": 41583, "name": "Compound_41583", "mw": 278.35 }, { "smiles": "CCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41584, "name": "Compound_41584", "mw": 328.84 }, { "smiles": "CCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2", "cid": 41585, "name": "Compound_41585", "mw": 292.38 }, { "smiles": "CCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41586, "name": "Compound_41586", "mw": 328.84 }, { "smiles": "CCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", "cid": 41587, "name": "Compound_41587", "mw": 292.38 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41588, "name": "Compound_41588", "mw": 328.84 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCC2", "cid": 41589, "name": "Compound_41589", "mw": 292.38 }, { "smiles": "CCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41590, "name": "Compound_41590", "mw": 342.87 }, { "smiles": "CCCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2", "cid": 41591, "name": "Compound_41591", "mw": 306.41 }, { "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41592, "name": "Compound_41592", "mw": 342.87 }, { "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCC2", "cid": 41593, "name": "Compound_41593", "mw": 306.41 }, { "smiles": "CCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41594, "name": "Compound_41594", "mw": 356.89 }, { "smiles": "CCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2", "cid": 41595, "name": "Compound_41595", "mw": 320.43 }, { "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41596, "name": "Compound_41596", "mw": 356.89 }, { "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", "cid": 41597, "name": "Compound_41597", "mw": 320.43 }, { "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41598, "name": "Compound_41598", "mw": 356.89 }, { "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCC2", "cid": 41599, "name": "Compound_41599", "mw": 320.43 }, { "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41600, "name": "Compound_41600", "mw": 370.92 }, { "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2", "cid": 41601, "name": "Compound_41601", "mw": 334.46 }, { "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41602, "name": "Compound_41602", "mw": 370.92 }, { "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCC2", "cid": 41603, "name": "Compound_41603", "mw": 334.46 }, { "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41604, "name": "Compound_41604", "mw": 384.95 }, { "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2", "cid": 41605, "name": "Compound_41605", "mw": 348.49 }, { "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41606, "name": "Compound_41606", "mw": 384.95 }, { "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", "cid": 41607, "name": "Compound_41607", "mw": 348.49 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41608, "name": "Compound_41608", "mw": 384.95 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCC2", "cid": 41609, "name": "Compound_41609", "mw": 348.49 }, { "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41610, "name": "Compound_41610", "mw": 398.98 }, { "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2", "cid": 41611, "name": "Compound_41611", "mw": 362.51 }, { "smiles": "CCCCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41612, "name": "Compound_41612", "mw": 398.98 }, { "smiles": "CCCCCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", "cid": 41613, "name": "Compound_41613", "mw": 362.51 }, { "smiles": "CCCCCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41614, "name": "Compound_41614", "mw": 398.98 }, { "smiles": "CCCCCCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCC2", "cid": 41615, "name": "Compound_41615", "mw": 362.51 }, { "smiles": "CCCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41616, "name": "Compound_41616", "mw": 413.0 }, { "smiles": "CCCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2", "cid": 41617, "name": "Compound_41617", "mw": 376.54 }, { "smiles": "CCCCCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41618, "name": "Compound_41618", "mw": 413.0 }, { "smiles": "CCCCCCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", "cid": 41619, "name": "Compound_41619", "mw": 376.54 }, { "smiles": "CCCCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41620, "name": "Compound_41620", "mw": 427.03 }, { "smiles": "CCCCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2", "cid": 41621, "name": "Compound_41621", "mw": 390.57 }, { "smiles": "CCCCCCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41622, "name": "Compound_41622", "mw": 427.03 }, { "smiles": "CCCCCCCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", "cid": 41623, "name": "Compound_41623", "mw": 390.57 }, { "smiles": "CCCCCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41624, "name": "Compound_41624", "mw": 441.06 }, { "smiles": "CCCCCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2", "cid": 41625, "name": "Compound_41625", "mw": 404.6 }, { "smiles": "CCCCCCCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 41626, "name": "Compound_41626", "mw": 441.06 }, { "smiles": "CCCCCCCCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", "cid": 41627, "name": "Compound_41627", "mw": 404.6 }, { "smiles": "CCC1(C(=O)C(=CNC1=O)COC(=O)C2=CC(=C(C(=C2)OC)OC)OC)CC", "cid": 41628, "name": "Compound_41628", "mw": 391.42 }, { "smiles": "CCC1(C(=O)C(=CNC1=O)COC(=O)C2=CC=CC=C2OC(=O)C)CC", "cid": 41629, "name": "Compound_41629", "mw": 359.38 }, { "smiles": "CCC1(C(=O)C(=CNC1=O)COC(=O)C2=CC=CC=C2O)CC", "cid": 41630, "name": "Compound_41630", "mw": 317.34 }, { "smiles": "C1=CC2=C(C=C(C=C2C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 41631, "name": "Compound_41631", "mw": 263.16 }, { "smiles": "CC1=CC=CC=C1C(=O)NC2=CC(=CC=C2)OC(C)C", "cid": 41632, "name": "Compound_41632", "mw": 269.34 }, { "smiles": "CC(C)(C)C(=O)C1=CC=C(C=C1)OC2=CC=CC=C2", "cid": 41633, "name": "Compound_41633", "mw": 254.33 }, { "smiles": "CC(C)(COP(=O)(O)[O-])[C@H](C(=O)NCCC(=O)[O-])O.[Ca+2]", "cid": 41634, "name": "Compound_41634", "mw": 337.28 }, { "smiles": "CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O", "cid": 41635, "name": "Compound_41635", "mw": 299.22 }, { "smiles": "C1CNCCC1CC2=CNC3=C2C=C(C=C3)O", "cid": 41636, "name": "Compound_41636", "mw": 230.31 }, { "smiles": "CC(C)[NH2+]NC(=O)C(CO)N.[Cl-]", "cid": 41637, "name": "Compound_41637", "mw": 197.67 }, { "smiles": "CC(C)NNC(=O)C(CO)N", "cid": 41638, "name": "Compound_41638", "mw": 161.2 }, { "smiles": "CCN(CC)CC1=CC2=C(C(=C(O2)C)C(=O)OCC)C(=C1O)Cl", "cid": 41639, "name": "Compound_41639", "mw": 339.82 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C(=C(C(=C2)CN3CCOCC3)O)Cl)C", "cid": 41640, "name": "Compound_41640", "mw": 353.8 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C(=C(C(=C2)CN3CCN(CC3)C)O)Cl)C", "cid": 41641, "name": "Compound_41641", "mw": 366.85 }, { "smiles": "CC1=C(C=CC(=C1)O)O.C1=CC(=O)C=CC1=O", "cid": 41642, "name": "Compound_41642", "mw": 232.23 }, { "smiles": "CCC(C1=CC=C(C=C1)CC(C)C)C(=O)O", "cid": 41643, "name": "Compound_41643", "mw": 220.31 }, { "smiles": "COC(=O)CC1=[NH+]C=CC2=CC=CC=C21.[Br-]", "cid": 41644, "name": "Compound_41644", "mw": 282.14 }, { "smiles": "COC(=O)CC1=NC=CC2=CC=CC=C21", "cid": 41645, "name": "Compound_41645", "mw": 201.23 }, { "smiles": "COC1=C(C=C(C=C1)C(=NOCC(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C5=NC=CC6=CC(=C(C=C65)OC)OC)OC", "cid": 41646, "name": "Compound_41646", "mw": 628.68 }, { "smiles": "COC1=CC=CC=C1NC(=O)CCl", "cid": 41647, "name": "Compound_41647", "mw": 199.64 }, { "smiles": "CC(C)(C)C1=CC(=NO1)NC(=O)N(C)C", "cid": 41648, "name": "Compound_41648", "mw": 211.26 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C(=C(C(=C2)CN(C)C)O)Cl)C3=CC=CC=C3", "cid": 41649, "name": "Compound_41649", "mw": 373.84 }, { "smiles": "C(=C(Cl)Cl)C(=C(Cl)Cl)Cl", "cid": 41650, "name": "Compound_41650", "mw": 226.32 }, { "smiles": "CC(CC1=CC=CC=C1)NC(=O)C[NH3+].[Cl-]", "cid": 41651, "name": "Compound_41651", "mw": 228.72 }, { "smiles": "CC(CC1=CC=CC=C1)NC(=O)CN", "cid": 41652, "name": "Compound_41652", "mw": 192.26 }, { "smiles": "CCC(=O)O[C@@H]1CC(=O)O[C@@H](CC=CC=C[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC)(C)OC(=O)C)N(C)C)O)CC=O)C)OC(=O)C)C", "cid": 41653, "name": "Compound_41653", "mw": 898.05 }, { "smiles": "CCCC(C)(C(=O)OCC)C(=O)OCC", "cid": 41654, "name": "Compound_41654", "mw": 216.28 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C(=O)N=NCC2=CC=CC=C2OC(=O)C3=CC=CC=C3OC(=O)C", "cid": 41656, "name": "Compound_41656", "mw": 459.46 }, { "smiles": "C1=CC(=C(C(=C1C(=O)C2=CSC=C2)Cl)Cl)OCC(=O)O", "cid": 41658, "name": "Compound_41658", "mw": 331.18 }, { "smiles": "CC1=CC=C(S1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl", "cid": 41659, "name": "Compound_41659", "mw": 345.2 }, { "smiles": "C1=COC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl", "cid": 41660, "name": "Compound_41660", "mw": 315.11 }, { "smiles": "C1=CSC(=C1)C(C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl)O", "cid": 41661, "name": "Compound_41661", "mw": 333.19 }, { "smiles": "C1=CSC(=C1)CC2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl", "cid": 41662, "name": "Compound_41662", "mw": 317.19 }, { "smiles": "C1=CC(=CC=C1CBr)O", "cid": 41663, "name": "Compound_41663", "mw": 187.04 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC(=C(C=C2)O)[N+](=O)[O-]", "cid": 41664, "name": "Compound_41664", "mw": 243.22 }, { "smiles": "CN(C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(=O)OC)OC(=O)C3=CC=CC=C3", "cid": 41665, "name": "Compound_41665", "mw": 389.41 }, { "smiles": "CC(=O)ON(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(=O)OC", "cid": 41666, "name": "Compound_41666", "mw": 327.34 }, { "smiles": "CN(C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(=O)OC)O", "cid": 41667, "name": "Compound_41667", "mw": 285.3 }, { "smiles": "CC(=O)NC(CCCN(C#N)N=O)C(=O)N", "cid": 41669, "name": "Compound_41669", "mw": 227.22 }, { "smiles": "CCSC(=O)N(CC(C)C)CC(C)C.C=CCN(CC=C)C(=O)C(Cl)Cl", "cid": 41670, "name": "Compound_41670", "mw": 425.47 }, { "smiles": "CCCCCCCCCCCC(C)C(=O)OC", "cid": 41671, "name": "Compound_41671", "mw": 242.4 }, { "smiles": "CCC1=CC(=C(C=C1)O)CN(C)C", "cid": 41672, "name": "Compound_41672", "mw": 179.26 }, { "smiles": "CC(COC)OC(C)(C)O", "cid": 41673, "name": "Compound_41673", "mw": 148.2 }, { "smiles": "CC(COC(C)COCC=C)O", "cid": 41674, "name": "Compound_41674", "mw": 174.24 }, { "smiles": "CCC(C)C(C)C(=CC)O", "cid": 41676, "name": "Compound_41676", "mw": 142.24 }, { "smiles": "C#CCC1CCCC=C1", "cid": 41677, "name": "Compound_41677", "mw": 120.19 }, { "smiles": "CN1C(=O)C=CS1.CN1C(=O)C=C(S1)Cl", "cid": 41679, "name": "Compound_41679", "mw": 264.76 }, { "smiles": "C[N+]1=C2C3=C(C4=CC(=C(C=C4C2=O)OC)OC)C(=C(C=C3C=C1)OC)OC.[I-]", "cid": 41680, "name": "Compound_41680", "mw": 493.3 }, { "smiles": "CCCCCCC=CCC=C", "cid": 41683, "name": "Compound_41683", "mw": 152.28 }, { "smiles": "CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-]", "cid": 41684, "name": "Compound_41684", "mw": 307.29 }, { "smiles": "CC(=CCCC(=CCC[C@@](C)(C=C)OC(=O)C)C)C", "cid": 41685, "name": "Compound_41685", "mw": 264.41 }, { "smiles": "COC(=O)CN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 41686, "name": "Compound_41686", "mw": 297.14 }, { "smiles": "CC(C)CCCC1CCC(CC1)C(C)CCCC(C)C", "cid": 41687, "name": "Compound_41687", "mw": 280.54 }, { "smiles": "CC(C)C=C(C(=O)OC)OC", "cid": 41688, "name": "Compound_41688", "mw": 158.2 }, { "smiles": "CC1C(=O)N(C(=O)N1)C2=CC=C(C=C2)Cl", "cid": 41689, "name": "Compound_41689", "mw": 224.65 }, { "smiles": "C1CCC(CC1)C2CCC(=O)CC2", "cid": 41690, "name": "Compound_41690", "mw": 180.29 }, { "smiles": "C1=CC=C(C(=C1)C2=CC=CC=C2C(=O)C=O)C(=O)C=O", "cid": 41691, "name": "Compound_41691", "mw": 266.25 }, { "smiles": "CC(C)C=CC1CCCC=C1", "cid": 41692, "name": "Compound_41692", "mw": 150.27 }, { "smiles": "CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC", "cid": 41693, "name": "Compound_41693", "mw": 386.56 }, { "smiles": "CCN(CCNS(=O)(=O)C)C1=CC(=C(C=C1)N=O)C", "cid": 41694, "name": "Compound_41694", "mw": 285.37 }, { "smiles": "CCCCOC(=O)CC(C)CC(=O)OCCCC", "cid": 41695, "name": "Compound_41695", "mw": 258.36 }, { "smiles": "CCCC=CCOC", "cid": 41696, "name": "Compound_41696", "mw": 114.19 }, { "smiles": "CCC[C@H]1[C@@H](O1)CC", "cid": 41697, "name": "Compound_41697", "mw": 114.19 }, { "smiles": "CCCC(=CC(=O)CC1OCCO1)CCC", "cid": 41698, "name": "Compound_41698", "mw": 226.32 }, { "smiles": "C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OCC(CO)O)Cl", "cid": 41699, "name": "Compound_41699", "mw": 395.24 }, { "smiles": "CCCC(CCC)(CCC)[NH3+].[Cl-]", "cid": 41700, "name": "Compound_41700", "mw": 193.76 }, { "smiles": "CCCC(CCC)(CCC)N", "cid": 41701, "name": "Compound_41701", "mw": 157.3 }, { "smiles": "CCCCC(CCCC)(CCCC)[NH3+].[Cl-]", "cid": 41702, "name": "Compound_41702", "mw": 235.84 }, { "smiles": "CCCCC(CCCC)(CCCC)N", "cid": 41703, "name": "Compound_41703", "mw": 199.38 }, { "smiles": "CCCC(CCC)(CC(C)C)[NH3+].[Cl-]", "cid": 41704, "name": "Compound_41704", "mw": 207.79 }, { "smiles": "CCCC(CCC)(CC(C)C)N", "cid": 41705, "name": "Compound_41705", "mw": 171.33 }, { "smiles": "CCCC(CC)(CC)[NH3+].[Cl-]", "cid": 41706, "name": "Compound_41706", "mw": 165.71 }, { "smiles": "CCCC(CC)(CC)N", "cid": 41707, "name": "Compound_41707", "mw": 129.25 }, { "smiles": "CCCC(CC)(CCC)[NH3+].[Cl-]", "cid": 41708, "name": "Compound_41708", "mw": 179.73 }, { "smiles": "CCCC(CC)(CCC)N", "cid": 41709, "name": "Compound_41709", "mw": 143.27 }, { "smiles": "CCCC(CC)(CC(C)C)[NH3+].[Cl-]", "cid": 41710, "name": "Compound_41710", "mw": 193.76 }, { "smiles": "CCCC(CC)(CC(C)C)N", "cid": 41711, "name": "Compound_41711", "mw": 157.3 }, { "smiles": "CCCC(C)CC(C)(CC)[NH3+].[Cl-]", "cid": 41712, "name": "Compound_41712", "mw": 193.76 }, { "smiles": "CCCC(C)CC(C)(CC)N", "cid": 41713, "name": "Compound_41713", "mw": 157.3 }, { "smiles": "CCCCCC(C)(CCC)[NH3+].[Cl-]", "cid": 41714, "name": "Compound_41714", "mw": 193.76 }, { "smiles": "CCCCCC(C)(CCC)N", "cid": 41715, "name": "Compound_41715", "mw": 157.3 }, { "smiles": "CCCCC(CC)(CCC)[NH3+].[Cl-]", "cid": 41716, "name": "Compound_41716", "mw": 193.76 }, { "smiles": "CCCCC(CC)(CCC)N", "cid": 41717, "name": "Compound_41717", "mw": 157.3 }, { "smiles": "CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)C", "cid": 41718, "name": "Compound_41718", "mw": 320.44 }, { "smiles": "CC1=CC2=C(C=C1C)OCCC(C2=O)N3CCN(CC3)C.Cl.Cl", "cid": 41719, "name": "Compound_41719", "mw": 361.31 }, { "smiles": "CC1=CC2=C(C=C1C)OCCC(C2=O)N3CCN(CC3)C", "cid": 41720, "name": "Compound_41720", "mw": 288.39 }, { "smiles": "CC1=CC2=C(C=C1C)OCCC(C2=O)[NH+]3CCCCC3.[Cl-]", "cid": 41721, "name": "Compound_41721", "mw": 309.84 }, { "smiles": "CC1=CC2=C(C=C1C)OCCC(C2=O)N3CCCCC3", "cid": 41722, "name": "Compound_41722", "mw": 273.38 }, { "smiles": "CC1=CC2=C(C=C1C)OCC[C@H]([C@H]2O)[NH+]3CCCCC3.[Cl-]", "cid": 41723, "name": "Compound_41723", "mw": 311.85 }, { "smiles": "CC1=CC2=C(C=C1C)OCCC([C@H]2O)N3CCN(CC3)C", "cid": 41725, "name": "Compound_41725", "mw": 290.41 }, { "smiles": "CC1=CC2=C(C=C1C)OCC[C@@H]([C@H]2O)[NH+]3CCCCC3.[Cl-]", "cid": 41726, "name": "Compound_41726", "mw": 311.85 }, { "smiles": "CC1=CC2=C(C=C1C)OCCCC2[NH3+].[Cl-]", "cid": 41727, "name": "Compound_41727", "mw": 227.73 }, { "smiles": "CC1=CC2=C(C=C1C)OCCCC2N", "cid": 41728, "name": "Compound_41728", "mw": 191.27 }, { "smiles": "CC(C)NC1CCCOC2=CC=CC=C12", "cid": 41730, "name": "Compound_41730", "mw": 205.3 }, { "smiles": "CC1=CC2=C(C=C1)OCCCC2NC(C)C", "cid": 41732, "name": "Compound_41732", "mw": 219.33 }, { "smiles": "CC1=CC=C(C=C1)CC[NH2+]C2CCCOC3=C2C=C(C=C3)C.[Cl-]", "cid": 41733, "name": "Compound_41733", "mw": 331.89 }, { "smiles": "CC1=CC=C(C=C1)CCNC2CCCOC3=C2C=C(C=C3)C", "cid": 41734, "name": "Compound_41734", "mw": 295.43 }, { "smiles": "COC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CCCN3CCC(CC3)C4=CC=CC=C4)C5=CC=CC=C5.Cl", "cid": 41737, "name": "Compound_41737", "mw": 520.07 }, { "smiles": "COC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CCCN3CCC(CC3)C4=CC=CC=C4)C5=CC=CC=C5", "cid": 41738, "name": "Compound_41738", "mw": 483.61 }, { "smiles": "CN1CC[NH+](CC1)C2CC3=C(C=C(C=C3)O)SC4=C2C=C(C=C4)Cl.CS(=O)(=O)[O-]", "cid": 41740, "name": "Compound_41740", "mw": 457.02 }, { "smiles": "CN1CCN(CC1)C2CC3=C(C=C(C=C3)O)SC4=C2C=C(C=C4)Cl", "cid": 41741, "name": "Compound_41741", "mw": 360.91 }, { "smiles": "CC(C)CC(=CCCC(C)(C=C)O)C", "cid": 41742, "name": "Compound_41742", "mw": 196.33 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]", "cid": 41743, "name": "Compound_41743", "mw": 261.66 }, { "smiles": "CCCCC(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O", "cid": 41744, "name": "Compound_41744", "mw": 723.65 }, { "smiles": "COC1=C(C=CC(=C1C(=O)OCCN(CCOC(=O)C2=C(C(=CC(=C2)Cl)Cl)OC)C3=CC=CC=C3)Cl)Cl", "cid": 41745, "name": "Compound_41745", "mw": 587.28 }, { "smiles": "CCC1CC2=CC=CC=C2C1", "cid": 41747, "name": "Compound_41747", "mw": 146.23 }, { "smiles": "CC1=C(C=CC(=C1)Cl)S(=O)(=O)Cl", "cid": 41748, "name": "Compound_41748", "mw": 225.1 }, { "smiles": "C1=CC(=CC(=C1)S(=O)(=O)Cl)O", "cid": 41749, "name": "Compound_41749", "mw": 192.62 }, { "smiles": "CCCCCCCC(C)(C)[NH3+].[Cl-]", "cid": 41750, "name": "Compound_41750", "mw": 193.76 }, { "smiles": "CCCCCCCC(C)(C)N", "cid": 41751, "name": "Compound_41751", "mw": 157.3 }, { "smiles": "CCCCC(C)(CC(C)C)N", "cid": 41753, "name": "Compound_41753", "mw": 157.3 }, { "smiles": "CCCC(C)(CCC(C)C)N", "cid": 41754, "name": "Compound_41754", "mw": 157.3 }, { "smiles": "CCCCCCCCCCCCC(C)[NH2+]CCO.[Cl-]", "cid": 41755, "name": "Compound_41755", "mw": 293.92 }, { "smiles": "CCCCCCCCCCCCC(C)NCCO", "cid": 41756, "name": "Compound_41756", "mw": 257.46 }, { "smiles": "CCCCCCCCCCCCCCC(C)[NH2+]CCO.[Cl-]", "cid": 41757, "name": "Compound_41757", "mw": 321.98 }, { "smiles": "CCCCCCCCCCCCCCC(C)NCCO", "cid": 41758, "name": "Compound_41758", "mw": 285.52 }, { "smiles": "CCCCCCCCCCC(C)[NH+](CCO)CCO.[Cl-]", "cid": 41759, "name": "Compound_41759", "mw": 309.92 }, { "smiles": "CCCCCCCCCCC(C)N(CCO)CCO", "cid": 41760, "name": "Compound_41760", "mw": 273.46 }, { "smiles": "CCCCCCCCCCC(C)[NH2+]CCO.[Cl-]", "cid": 41761, "name": "Compound_41761", "mw": 265.87 }, { "smiles": "CCCCCCCCCCC(C)NCCO", "cid": 41762, "name": "Compound_41762", "mw": 229.41 }, { "smiles": "CCCCCCC(CCCCC)[NH2+]CCO.[Cl-]", "cid": 41763, "name": "Compound_41763", "mw": 265.87 }, { "smiles": "CCCCCCC(CCCCC)NCCO", "cid": 41764, "name": "Compound_41764", "mw": 229.41 }, { "smiles": "CCCCCCCCCCCCC(C)[NH+](CCO)CCO.[Cl-]", "cid": 41765, "name": "Compound_41765", "mw": 337.98 }, { "smiles": "CCCCCCCCCCCCC(C)N(CCO)CCO", "cid": 41766, "name": "Compound_41766", "mw": 301.52 }, { "smiles": "CCCCCCCCCCCCCCCCC(C)[NH2+]CCO.[Cl-]", "cid": 41767, "name": "Compound_41767", "mw": 350.03 }, { "smiles": "CCCCCCCCCCCCCCCCC(C)NCCO", "cid": 41768, "name": "Compound_41768", "mw": 313.57 }, { "smiles": "CCCCCCCCCCCCCCCCC(C)[NH+](CCO)CCO.[Cl-]", "cid": 41769, "name": "Compound_41769", "mw": 394.08 }, { "smiles": "CCCCCCCCCCCCCCCCC(C)N(CCO)CCO", "cid": 41770, "name": "Compound_41770", "mw": 357.62 }, { "smiles": "CC=CC(=O)OCC=C(C)CCC=C(C)C", "cid": 41771, "name": "Compound_41771", "mw": 222.33 }, { "smiles": "CC(=NNC1=NN=CC2=CC=CC=C21)C", "cid": 41772, "name": "Compound_41772", "mw": 200.25 }, { "smiles": "CC1=CC2=C(C=C1C)OCC[C@H]([C@H]2O)N3CCN(CC3)C", "cid": 41773, "name": "Compound_41773", "mw": 290.41 }, { "smiles": "C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO", "cid": 41774, "name": "Compound_41774", "mw": 645.61 }, { "smiles": "COC1=CC2=CC3=CC=CC=C3C=C2C4=CC=CC=C41", "cid": 41775, "name": "Compound_41775", "mw": 258.32 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2[C@H]([C@@H](C4=CC=CC=C34)O)O", "cid": 41776, "name": "Compound_41776", "mw": 262.31 }, { "smiles": "CN(C)P([N+](C)(C)[O-])OC1=CC=C(C=C1)Cl", "cid": 41777, "name": "Compound_41777", "mw": 262.68 }, { "smiles": "C1C[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]1.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]", "cid": 41778, "name": "Compound_41778", "mw": 552.65 }, { "smiles": "C1CNCCNCCNCCNCCNCCN1", "cid": 41779, "name": "Compound_41779", "mw": 258.41 }, { "smiles": "CC1=C(C=CC(=C1N)[N+](=O)[O-])[N+](=O)[O-]", "cid": 41780, "name": "Compound_41780", "mw": 197.15 }, { "smiles": "CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C", "cid": 41781, "name": "Compound_41781", "mw": 348.43 }, { "smiles": "CCC(=O)C(CCCCCCOC1=C(C=C(C=C1)OC)Cl)C(=O)CC", "cid": 41782, "name": "Compound_41782", "mw": 368.9 }, { "smiles": "CC(=O)NCC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 41784, "name": "Compound_41784", "mw": 194.19 }, { "smiles": "CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC(=O)O)C(=O)O)Cl", "cid": 41785, "name": "Compound_41785", "mw": 371.73 }, { "smiles": "CC[NH+](CC)CCNC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-].[Cl-]", "cid": 41786, "name": "Compound_41786", "mw": 346.77 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 41787, "name": "Compound_41787", "mw": 310.31 }, { "smiles": "C[NH+]1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C.[Cl-]", "cid": 41789, "name": "Compound_41789", "mw": 319.82 }, { "smiles": "CN1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C", "cid": 41790, "name": "Compound_41790", "mw": 283.36 }, { "smiles": "C[NH+]1C2=C(N=C1SCCO)N(C(=O)N(C2=O)C)C.[Cl-]", "cid": 41791, "name": "Compound_41791", "mw": 306.77 }, { "smiles": "CN1C2=C(N=C1SCCO)N(C(=O)N(C2=O)C)C", "cid": 41792, "name": "Compound_41792", "mw": 270.31 }, { "smiles": "CCN(CC)CCNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]", "cid": 41793, "name": "Compound_41793", "mw": 282.3 }, { "smiles": "CC1C2(CCCC(C2)[NH+]1C)C3=CC(=CC=C3)OC.[Br-]", "cid": 41794, "name": "Compound_41794", "mw": 326.28 }, { "smiles": "CC1C2(CCCC(C2)N1C)C3=CC(=CC=C3)OC", "cid": 41795, "name": "Compound_41795", "mw": 245.37 }, { "smiles": "C[NH+]1CC2(CCCC1C2)C3=CC(=CC=C3)OC.[Br-]", "cid": 41796, "name": "Compound_41796", "mw": 312.25 }, { "smiles": "CN1CC2(CCCC1C2)C3=CC(=CC=C3)OC", "cid": 41797, "name": "Compound_41797", "mw": 231.34 }, { "smiles": "CN1CC2(CCCC1C2)C3=CC(=CC=C3)O", "cid": 41798, "name": "Compound_41798", "mw": 217.31 }, { "smiles": "CC1C2(CCCC(C2)[NH+]1CC3CC3)C4=CC(=CC=C4)O.[Cl-]", "cid": 41800, "name": "Compound_41800", "mw": 307.87 }, { "smiles": "CC1C2(CCCC(C2)N1CC3CC3)C4=CC(=CC=C4)O", "cid": 41801, "name": "Compound_41801", "mw": 271.4 }, { "smiles": "CC1C2(CCCC(C2)[NH+]1CCC3=CC=CC=C3)C4=CC(=CC=C4)O.[Cl-]", "cid": 41802, "name": "Compound_41802", "mw": 357.93 }, { "smiles": "CC1C2(CCCC(C2)N1CCC3=CC=CC=C3)C4=CC(=CC=C4)O", "cid": 41803, "name": "Compound_41803", "mw": 321.46 }, { "smiles": "C1CC2CC(C1)(C[NH+]2CCC(=O)C3=CC=CC=C3)C4=CC(=CC=C4)O.[Cl-]", "cid": 41804, "name": "Compound_41804", "mw": 371.91 }, { "smiles": "C1CC2CC(C1)(CN2CCC(=O)C3=CC=CC=C3)C4=CC(=CC=C4)O", "cid": 41805, "name": "Compound_41805", "mw": 335.45 }, { "smiles": "CC1C2(CCCC(C2)[NH+]1C)C3=CC(=CC=C3)OC(=O)C.[Cl-]", "cid": 41806, "name": "Compound_41806", "mw": 309.84 }, { "smiles": "CC1C2(CCCC(C2)N1C)C3=CC(=CC=C3)OC(=O)C", "cid": 41807, "name": "Compound_41807", "mw": 273.38 }, { "smiles": "CCC1C2(CCCC(C2)[NH+]1C)C3=CC(=CC=C3)OC(=O)C.[Br-]", "cid": 41808, "name": "Compound_41808", "mw": 368.32 }, { "smiles": "CCC1C2(CCCC(C2)N1C)C3=CC(=CC=C3)OC(=O)C", "cid": 41809, "name": "Compound_41809", "mw": 287.4 }, { "smiles": "CCC(=O)OC1=CC=CC(=C1)C23CCCC(C2)[NH+](C3C)C.[Br-]", "cid": 41810, "name": "Compound_41810", "mw": 368.31 }, { "smiles": "CCC(=O)OC1=CC=CC(=C1)C23CCCC(C2)N(C3C)C", "cid": 41811, "name": "Compound_41811", "mw": 287.4 }, { "smiles": "CCCCCC(=O)OC1=CC=CC(=C1)C23CCCC(C2)[NH+](C3C)C.[Br-]", "cid": 41812, "name": "Compound_41812", "mw": 410.4 }, { "smiles": "CCCCCC(=O)OC1=CC=CC(=C1)C23CCCC(C2)N(C3C)C", "cid": 41813, "name": "Compound_41813", "mw": 329.48 }, { "smiles": "CC1C2CC([NH+]1C)CCC2C3=CC(=CC=C3)OC(=O)C4=CC=CC=C4.[Cl-]", "cid": 41814, "name": "Compound_41814", "mw": 371.91 }, { "smiles": "CC1C2CC(N1C)CCC2C3=CC(=CC=C3)OC(=O)C4=CC=CC=C4", "cid": 41815, "name": "Compound_41815", "mw": 335.45 }, { "smiles": "CC1C2=CC(=C(C=C2CCN1CC=C)OC)OC", "cid": 41817, "name": "Compound_41817", "mw": 247.34 }, { "smiles": "CC1=CC(=O)CC2(C1(C=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O)O", "cid": 41818, "name": "Compound_41818", "mw": 338.31 }, { "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(C)C", "cid": 41819, "name": "Compound_41819", "mw": 298.43 }, { "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(C)Cl", "cid": 41820, "name": "Compound_41820", "mw": 318.84 }, { "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(C)(Cl)Cl", "cid": 41821, "name": "Compound_41821", "mw": 353.29 }, { "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(C)(C)Cl", "cid": 41822, "name": "Compound_41822", "mw": 332.87 }, { "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)C(C)C", "cid": 41823, "name": "Compound_41823", "mw": 268.4 }, { "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)C(C)Cl", "cid": 41824, "name": "Compound_41824", "mw": 288.82 }, { "smiles": "CCOC1=C(C=C(C=C1)NC(=O)C)CN(CCBr)CCBr", "cid": 41825, "name": "Compound_41825", "mw": 422.16 }, { "smiles": "CCOC1=C(C=C(C=C1)NC(=O)C)CNCCBr", "cid": 41826, "name": "Compound_41826", "mw": 315.21 }, { "smiles": "CCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(C(=C(C=C1C)OC)C)C", "cid": 41827, "name": "Compound_41827", "mw": 353.51 }, { "smiles": "CCN(CC)CCOCCC1(OC2=C(O1)C=C(C=C2)Cl)C", "cid": 41828, "name": "Compound_41828", "mw": 313.82 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCOCC[NH+]3CCOCC3.[Cl-]", "cid": 41829, "name": "Compound_41829", "mw": 329.82 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCOCCN3CCOCC3", "cid": 41830, "name": "Compound_41830", "mw": 293.36 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCOCCN3CCCC3", "cid": 41831, "name": "Compound_41831", "mw": 277.36 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCOCCC[NH+](C)C.[Cl-]", "cid": 41832, "name": "Compound_41832", "mw": 301.81 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCOCCCN(C)C", "cid": 41833, "name": "Compound_41833", "mw": 265.35 }, { "smiles": "CC(=O)NC1=CC(=C(C=C1)OC)CN(CCCl)CCCl", "cid": 41834, "name": "Compound_41834", "mw": 319.23 }, { "smiles": "CC(CCC1=CC2=C(C=C1)OCO2)NCC(C3=CC(=C(C=C3)O)C(=O)N)O", "cid": 41835, "name": "Compound_41835", "mw": 372.42 }, { "smiles": "CCCCCCCCCC(C)CCC(C)C", "cid": 41836, "name": "Compound_41836", "mw": 226.45 }, { "smiles": "CCCCCCCC(C)CCC(C)C", "cid": 41837, "name": "Compound_41837", "mw": 198.39 }, { "smiles": "CCCCCCCCC(C)CCC(C)C", "cid": 41838, "name": "Compound_41838", "mw": 212.42 }, { "smiles": "CCSC(C1=CC=CC=C1Cl)C2=C(N(C3=CC=CC=C32)C)C(=O)O", "cid": 41839, "name": "Compound_41839", "mw": 359.88 }, { "smiles": "CCC1(CCC2=CC=CC=C21)C", "cid": 41840, "name": "Compound_41840", "mw": 160.26 }, { "smiles": "CN1C(=CN=C1N2CCN(C2=O)S(=O)(=O)C)[N+](=O)[O-]", "cid": 41841, "name": "Compound_41841", "mw": 289.27 }, { "smiles": "CCCCCC=CC(=O)CCC", "cid": 41842, "name": "Compound_41842", "mw": 168.28 }, { "smiles": "CCCN(CCCC(=O)O)N=O", "cid": 41843, "name": "Compound_41843", "mw": 174.2 }, { "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)I)N)F)O.[Cl-]", "cid": 41845, "name": "Compound_41845", "mw": 388.65 }, { "smiles": "CC(C)(C)NCC(C1=CC(=C(C(=C1)I)N)F)O", "cid": 41846, "name": "Compound_41846", "mw": 352.19 }, { "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)F)N)C#N)O.[Cl-]", "cid": 41847, "name": "Compound_41847", "mw": 287.77 }, { "smiles": "CC(C)(C)NCC(C1=CC(=C(C(=C1)F)N)C#N)O", "cid": 41848, "name": "Compound_41848", "mw": 251.3 }, { "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)C#N)N)C#N)O.[Cl-]", "cid": 41849, "name": "Compound_41849", "mw": 294.79 }, { "smiles": "CC(C)(C)NCC(C1=CC(=C(C(=C1)C#N)N)C#N)O", "cid": 41850, "name": "Compound_41850", "mw": 258.32 }, { "smiles": "CCCCCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCCCCC.[Cl-].[Cl-]", "cid": 41851, "name": "Compound_41851", "mw": 397.43 }, { "smiles": "C1=CC(=C(C=C1OC2=CC(=C(C=C2)Cl)Cl)Cl)Cl", "cid": 41853, "name": "Compound_41853", "mw": 307.99 }, { "smiles": "C1C(N1C(=O)N)C#N", "cid": 41854, "name": "Compound_41854", "mw": 111.1 }, { "smiles": "CCCCNN=O", "cid": 41855, "name": "Compound_41855", "mw": 102.14 }, { "smiles": "CC1=CC(=NN2C1=NN=C2)N3CCCCC3", "cid": 41856, "name": "Compound_41856", "mw": 217.28 }, { "smiles": "CC(C)CC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2", "cid": 41857, "name": "Compound_41857", "mw": 260.29 }, { "smiles": "C1C2COCC2CN1C(=O)C3=CC=CC=C3", "cid": 41858, "name": "Compound_41858", "mw": 217.27 }, { "smiles": "CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N", "cid": 41859, "name": "Compound_41859", "mw": 475.59 }, { "smiles": "CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 41860, "name": "Compound_41860", "mw": 417.46 }, { "smiles": "CC(=O)NC1=C(C2=NC=CN=C2C(=C1)OC)OC", "cid": 41861, "name": "Compound_41861", "mw": 247.25 }, { "smiles": "C(CCCN([N+](=O)[O-])Cl)CCN([N+](=O)[O-])Cl", "cid": 41864, "name": "Compound_41864", "mw": 275.09 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)N([N+](=O)[O-])Cl", "cid": 41865, "name": "Compound_41865", "mw": 230.69 }, { "smiles": "CCCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2", "cid": 41866, "name": "Compound_41866", "mw": 246.27 }, { "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(=O)CO)O)N)O", "cid": 41867, "name": "Compound_41867", "mw": 543.53 }, { "smiles": "CC(C1=CC2=C(C=C1)OCC3=CC=CC=C3C2=O)C(=O)O", "cid": 41868, "name": "Compound_41868", "mw": 282.29 }, { "smiles": "C1=CC(=CC=C1COCC2=CC=C(C=C2)Cl)Cl", "cid": 41869, "name": "Compound_41869", "mw": 267.15 }, { "smiles": "CCC(C1=CC=CC=C1)(C2=CC(=CC=C2)C(F)(F)F)O", "cid": 41870, "name": "Compound_41870", "mw": 280.29 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)CC4=CC=CC=[NH+]4.[Cl-].[Cl-]", "cid": 41871, "name": "Compound_41871", "mw": 343.26 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)CC4=CC=CC=N4", "cid": 41872, "name": "Compound_41872", "mw": 270.33 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)CC4=CC=[NH+]C=C4.[Cl-].[Cl-]", "cid": 41873, "name": "Compound_41873", "mw": 343.26 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)CC4=CC=NC=C4", "cid": 41874, "name": "Compound_41874", "mw": 270.33 }, { "smiles": "CCOC1=CC2=C(C3=C(C=C(C=C3)[N+](=O)[O-])N=C2C=C1)CC4=CC=NC5=CC=CC=C45", "cid": 41875, "name": "Compound_41875", "mw": 409.45 }, { "smiles": "CCOC1=CC2=C(C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=C2C=C1)C)CC4=CC=NC=C4.[I-]", "cid": 41876, "name": "Compound_41876", "mw": 501.32 }, { "smiles": "CCCCCCCCCCCC(OC(=O)C)OC(=O)C", "cid": 41878, "name": "Compound_41878", "mw": 286.41 }, { "smiles": "CCCCCCCCCCC=COC(=O)C", "cid": 41879, "name": "Compound_41879", "mw": 226.36 }, { "smiles": "CC1CCCCCCCCCC(C(=O)C=CC(=O)O1)OC(=O)CCC(=O)O", "cid": 41880, "name": "Compound_41880", "mw": 382.45 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)OCCCC(=O)O)OCCCC(=O)O)N.Cl.Cl", "cid": 41881, "name": "Compound_41881", "mw": 461.34 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)OCCCC(=O)O)OCCCC(=O)O)N", "cid": 41882, "name": "Compound_41882", "mw": 388.42 }, { "smiles": "CC1=CC=C(C=C1)C2=C(C(=C(N2)C)C(=O)C)N", "cid": 41883, "name": "Compound_41883", "mw": 228.29 }, { "smiles": "CC1=C(C(=C(N1)C2=CC=C(C=C2)OC)N)C(=O)C", "cid": 41884, "name": "Compound_41884", "mw": 244.29 }, { "smiles": "CC1=C(C(=C(N1)C2=CC=C(C=C2)F)N)C(=O)C", "cid": 41885, "name": "Compound_41885", "mw": 232.26 }, { "smiles": "CC1=CC(=CC=C1)C2=C(C(=C(N2)C)C(=O)C)N", "cid": 41886, "name": "Compound_41886", "mw": 228.29 }, { "smiles": "CC1=C(C(=C(N1)C2=CC=C(C=C2)Cl)N)C(=O)C", "cid": 41887, "name": "Compound_41887", "mw": 248.71 }, { "smiles": "CC1=CC=CC=C1C2=C(C(=C(N2)C)C(=O)C)N", "cid": 41888, "name": "Compound_41888", "mw": 228.29 }, { "smiles": "CC1=C(C(=C(N1)C2=CC=CC=C2)N(C)C)C(=O)C", "cid": 41889, "name": "Compound_41889", "mw": 242.32 }, { "smiles": "CC1=C(C(=C(N1C)C2=CC=CC=C2)N)C(=O)C", "cid": 41890, "name": "Compound_41890", "mw": 228.29 }, { "smiles": "CCN1C(=C(C(=C1C2=CC=CC=C2)N)C(=O)C)C", "cid": 41891, "name": "Compound_41891", "mw": 242.32 }, { "smiles": "C1C(OC2=CC3=CC=CC=C3C=C2O1)CO", "cid": 41892, "name": "Compound_41892", "mw": 216.24 }, { "smiles": "C1=C2C(=CC(=C(C2=C(C(=C1Br)Br)Br)Br)Br)Br", "cid": 41893, "name": "Compound_41893", "mw": 601.55 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@@H]([C@@H](C=C5)O)O)C=C2", "cid": 41894, "name": "Compound_41894", "mw": 286.33 }, { "smiles": "C1CC(CC2=CC=CC=C2C1)[NH3+].[Cl-]", "cid": 41895, "name": "Compound_41895", "mw": 197.71 }, { "smiles": "C1CC(CC2=CC=CC=C2C1)N", "cid": 41896, "name": "Compound_41896", "mw": 161.25 }, { "smiles": "C[NH2+]C1CCCC2=CC=CC=C2C1.[Cl-]", "cid": 41897, "name": "Compound_41897", "mw": 211.74 }, { "smiles": "CNC1CCCC2=CC=CC=C2C1", "cid": 41898, "name": "Compound_41898", "mw": 175.27 }, { "smiles": "C[NH+](C)C1CCCC2=CC=CC=C2C1.[Cl-]", "cid": 41899, "name": "Compound_41899", "mw": 225.76 }, { "smiles": "CN(C)C1CCCC2=CC=CC=C2C1", "cid": 41900, "name": "Compound_41900", "mw": 189.3 }, { "smiles": "CC1(CCCC2=CC=CC=C2C1)[NH3+].[Cl-]", "cid": 41901, "name": "Compound_41901", "mw": 211.74 }, { "smiles": "CC1(CCCC2=CC=CC=C2C1)N", "cid": 41902, "name": "Compound_41902", "mw": 175.27 }, { "smiles": "CC1(CCCC2=CC=CC=C2C1)[NH2+]C.[Cl-]", "cid": 41903, "name": "Compound_41903", "mw": 225.76 }, { "smiles": "CC1(CCCC2=CC=CC=C2C1)NC", "cid": 41904, "name": "Compound_41904", "mw": 189.3 }, { "smiles": "CC1(CCCC2=CC=CC=C2C1)[NH+](C)C.[Cl-]", "cid": 41905, "name": "Compound_41905", "mw": 239.79 }, { "smiles": "CC1(CCCC2=CC=CC=C2C1)N(C)C", "cid": 41906, "name": "Compound_41906", "mw": 203.33 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)OCC(COC2=CC=C(C=C2)C(=O)O)O", "cid": 41907, "name": "Compound_41907", "mw": 344.41 }, { "smiles": "CCCCCCCCCCCC[N+]1(CCCCCC1)[O-]", "cid": 41908, "name": "Compound_41908", "mw": 283.5 }, { "smiles": "CC(C)(C)C1=NNC(=O)N(C1=O)N", "cid": 41909, "name": "Compound_41909", "mw": 184.2 }, { "smiles": "C(C(=O)O)N(CP(=O)(O)O)N=O", "cid": 41910, "name": "Compound_41910", "mw": 198.07 }, { "smiles": "CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)O)C", "cid": 41911, "name": "Compound_41911", "mw": 284.4 }, { "smiles": "CC1=CC=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)O", "cid": 41912, "name": "Compound_41912", "mw": 270.37 }, { "smiles": "C1CCN(CC1)CC(=O)N2CCC3=CC=CC=C32", "cid": 41913, "name": "Compound_41913", "mw": 244.34 }, { "smiles": "COC1=C(C=C(C=C1)[N+](=O)[O-])CN(CCBr)CCBr", "cid": 41914, "name": "Compound_41914", "mw": 396.08 }, { "smiles": "COC1=C(C=C(C=C1)[N+](=O)[O-])CNCCCl", "cid": 41915, "name": "Compound_41915", "mw": 244.68 }, { "smiles": "CCOC1=C(C=C(C=C1)[N+](=O)[O-])CNCCCl", "cid": 41916, "name": "Compound_41916", "mw": 258.7 }, { "smiles": "CC1=CC(=CC2=C1C(=O)C3=C(C4=C(C(=C3O2)OC(=O)C5=CC=CC=C5)C(=O)C(=CC4=O)OC)O)OC", "cid": 41917, "name": "Compound_41917", "mw": 486.43 }, { "smiles": "C=CCCCCCCC=CCCCCCCCC=O", "cid": 41919, "name": "Compound_41919", "mw": 264.45 }, { "smiles": "CCCCCCCCCCCCCCCC(OCCCCCCCCCCCC)OCCCCCCCCCCCC", "cid": 41920, "name": "Compound_41920", "mw": 595.09 }, { "smiles": "C=CCCCCCCCCCCCCCCCC=O", "cid": 41922, "name": "Compound_41922", "mw": 266.47 }, { "smiles": "CCCCCCCCCCCCCCCC=CC=O", "cid": 41923, "name": "Compound_41923", "mw": 266.47 }, { "smiles": "CCCCCCCCCCCCCC=CCCC=O", "cid": 41924, "name": "Compound_41924", "mw": 266.47 }, { "smiles": "CCCCCCCCCCCCCCC=CCC=O", "cid": 41925, "name": "Compound_41925", "mw": 266.47 }, { "smiles": "CN(C)C=CC=C1C2=CC=CC=C2C=CC3=CC=CC=C31", "cid": 41927, "name": "Compound_41927", "mw": 273.38 }, { "smiles": "C[C@@]1(CC2=CC=CC=C2[C@H]1O)O", "cid": 41928, "name": "Compound_41928", "mw": 164.2 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)N)CO)Cl", "cid": 41929, "name": "Compound_41929", "mw": 287.7 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)COS(=O)Cl)N", "cid": 41930, "name": "Compound_41930", "mw": 335.77 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)N)CCl)Cl", "cid": 41931, "name": "Compound_41931", "mw": 306.15 }, { "smiles": "COCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N", "cid": 41932, "name": "Compound_41932", "mw": 267.28 }, { "smiles": "CCOCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N", "cid": 41933, "name": "Compound_41933", "mw": 281.31 }, { "smiles": "CCCOCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N", "cid": 41934, "name": "Compound_41934", "mw": 295.34 }, { "smiles": "CCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-]", "cid": 41935, "name": "Compound_41935", "mw": 281.27 }, { "smiles": "CC(=C(C)C(=O)NC)C1=CC=CC=C1", "cid": 41936, "name": "Compound_41936", "mw": 189.26 }, { "smiles": "CCNC(=O)C(=C(C)C1=CC=CC=C1)C", "cid": 41937, "name": "Compound_41937", "mw": 203.28 }, { "smiles": "CC(=C(C)C(=O)NC1CC1)C2=CC=CC=C2", "cid": 41938, "name": "Compound_41938", "mw": 215.3 }, { "smiles": "CC(=C(C)C(=O)NCC=C)C1=CC=CC=C1", "cid": 41939, "name": "Compound_41939", "mw": 215.3 }, { "smiles": "CC(=C(C)C(=O)NCC#C)C1=CC=CC=C1", "cid": 41940, "name": "Compound_41940", "mw": 213.28 }, { "smiles": "CCCNC(=O)C(=C(C)C1=CC=CC=C1)C", "cid": 41942, "name": "Compound_41942", "mw": 217.31 }, { "smiles": "CCCCNC(=O)C(=C(C)C1=CC=CC=C1)C", "cid": 41943, "name": "Compound_41943", "mw": 231.34 }, { "smiles": "C1CCC2(CC1)C(=O)N(C(=O)N2)CCN(CCCl)CCCl", "cid": 41945, "name": "Compound_41945", "mw": 336.26 }, { "smiles": "CCOC(=O)C1=C(C2=C(C=C1C)C(=NNC2=O)CO)C", "cid": 41946, "name": "Compound_41946", "mw": 276.29 }, { "smiles": "CC1(C(NC(S1)C2=CC=CC=C2)C(=O)O)C", "cid": 41947, "name": "Compound_41947", "mw": 237.32 }, { "smiles": "C1=CC2=C(C=CC(=C2)O)C3=CC4=C(C=C31)C=C(C=C4)O", "cid": 41948, "name": "Compound_41948", "mw": 260.29 }, { "smiles": "CS(=O)(=O)C1=CC=C(C=C1)C(=O)CNC2=CC=CC=C2", "cid": 41949, "name": "Compound_41949", "mw": 289.36 }, { "smiles": "CS(=O)(=O)C1=CC=C(C=C1)C(=O)CN2CCN(CC2)C3=CC(=CC=C3)Cl", "cid": 41950, "name": "Compound_41950", "mw": 392.91 }, { "smiles": "C[NH+](CC1=CC=CC=C1)CC(=O)C2=CC=C(C=C2)S(=O)(=O)C.[Cl-]", "cid": 41951, "name": "Compound_41951", "mw": 353.87 }, { "smiles": "CN(CC1=CC=CC=C1)CC(=O)C2=CC=C(C=C2)S(=O)(=O)C", "cid": 41952, "name": "Compound_41952", "mw": 317.41 }, { "smiles": "CS(=O)(=O)C1=CC=C(C=C1)C(=O)CN2CCOCC2", "cid": 41954, "name": "Compound_41954", "mw": 283.35 }, { "smiles": "CC(=O)C(=CC1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC", "cid": 41955, "name": "Compound_41955", "mw": 282.34 }, { "smiles": "CCCCCCCCOCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N", "cid": 41956, "name": "Compound_41956", "mw": 365.47 }, { "smiles": "CCCCOCC(=O)O", "cid": 41958, "name": "Compound_41958", "mw": 132.16 }, { "smiles": "CN1CCN(CC1)CC(=O)C2=CC=C(C=C2)S(=O)(=O)C", "cid": 41960, "name": "Compound_41960", "mw": 296.39 }, { "smiles": "CCC#CCCCCCCCCCCCOC1CCCCO1", "cid": 41961, "name": "Compound_41961", "mw": 308.51 }, { "smiles": "CC1=C(C(=C(C=C1)C2=C(C(=C(C=C2)C)C)C)C)C", "cid": 41962, "name": "Compound_41962", "mw": 238.37 }, { "smiles": "C1CC(C=C1)(C2=CC=CC=C2)O", "cid": 41963, "name": "Compound_41963", "mw": 160.22 }, { "smiles": "C1=C(C=C(C=C1C(Cl)Cl)C(Cl)Cl)C(Cl)Cl", "cid": 41964, "name": "Compound_41964", "mw": 326.87 }, { "smiles": "CCCCC=CCCCCCCCCCCO", "cid": 41965, "name": "Compound_41965", "mw": 240.43 }, { "smiles": "COC1(C(C1(F)Cl)(F)F)F", "cid": 41967, "name": "Compound_41967", "mw": 178.51 }, { "smiles": "CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(CC(O2)C)N(C)C)O)CC=O)C)C)C", "cid": 41968, "name": "Compound_41968", "mw": 565.75 }, { "smiles": "CCCCCCC(C)(C)C1=CC(=C2C3CC(CCC3C(OC2=C1)(C)C)O)O", "cid": 41969, "name": "Compound_41969", "mw": 374.57 }, { "smiles": "CCCCCC(=C(C)C1=CC(=CC(=C1)OC)OC)C", "cid": 41970, "name": "Compound_41970", "mw": 262.39 }, { "smiles": "CCCCCC=CC=C", "cid": 41971, "name": "Compound_41971", "mw": 124.23 }, { "smiles": "C1=CC(=CC(=C1)Cl)OC2=CC=C(C=C2)N", "cid": 41972, "name": "Compound_41972", "mw": 219.67 }, { "smiles": "C1=CC=C(C(=C1)OC2=CC=C(C=C2)N)Cl", "cid": 41973, "name": "Compound_41973", "mw": 219.67 }, { "smiles": "C=CCC1(C(=O)C(C(=O)N(C1=O)C2CCCCC2)C(=O)NC3CCCCC3)CC=C", "cid": 41974, "name": "Compound_41974", "mw": 414.55 }, { "smiles": "C=CCC1(C(=O)C(C(=O)N(C1=O)C2CCCCC2)C3C(=O)C(C(=O)N(C3=O)C4CCCCC4)(CC=C)CC=C)CC=C", "cid": 41975, "name": "Compound_41975", "mw": 576.73 }, { "smiles": "CC(C)C(C)C(C)C=C", "cid": 41976, "name": "Compound_41976", "mw": 126.24 }, { "smiles": "C1=CC=C(C=C1)C2(C=CC(C=C2)[NH3+])C3=CC=CC=C3.[Cl-]", "cid": 41977, "name": "Compound_41977", "mw": 283.8 }, { "smiles": "C1=CC=C(C=C1)C2(C=CC(C=C2)N)C3=CC=CC=C3", "cid": 41978, "name": "Compound_41978", "mw": 247.34 }, { "smiles": "CCCC(=O)C=CC1=CC2=C(C=C1)OCO2", "cid": 41979, "name": "Compound_41979", "mw": 218.25 }, { "smiles": "CC(C)CC(=O)C=CC1=CC2=C(C=C1)OCO2", "cid": 41980, "name": "Compound_41980", "mw": 232.28 }, { "smiles": "CC(=CCCC(=O)C=CC1=CC2=C(C=C1)OCO2)C", "cid": 41981, "name": "Compound_41981", "mw": 258.32 }, { "smiles": "C1CC(CC2C1N2)(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 41982, "name": "Compound_41982", "mw": 249.36 }, { "smiles": "CN(C)C(=O)C(C#C)(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 41983, "name": "Compound_41983", "mw": 263.34 }, { "smiles": "C1=CC=C(C=C1)C2(C3C=CC3C4C2C=C4)O", "cid": 41985, "name": "Compound_41985", "mw": 210.28 }, { "smiles": "CC(C=CC=O)C(=O)C(=O)O", "cid": 41986, "name": "Compound_41986", "mw": 156.14 }, { "smiles": "CN(C)CC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2", "cid": 41987, "name": "Compound_41987", "mw": 317.23 }, { "smiles": "CC(=O)N1C(=O)N(C(=O)C1(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C", "cid": 41988, "name": "Compound_41988", "mw": 352.35 }, { "smiles": "CC(C)C1C(=O)N(C(=O)N1)O", "cid": 41989, "name": "Compound_41989", "mw": 158.16 }, { "smiles": "CC(C)CC1C(=O)N(C(=O)N1)O", "cid": 41990, "name": "Compound_41990", "mw": 172.18 }, { "smiles": "CC(C)(C)[NH2+]CC(C1=CC=CC=C1Cl)O.[Cl-]", "cid": 41991, "name": "Compound_41991", "mw": 264.2 }, { "smiles": "C1=CC=C(C=C1)C=CC2=C(C=C(C=C2)N3N=C4C=CC5=CC=CC=C5C4=N3)S(=O)(=O)O", "cid": 41993, "name": "Compound_41993", "mw": 427.49 }, { "smiles": "CN(CCO)C1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)N(C)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-])C6=CC=CC=C6.[Na+].[Na+]", "cid": 41994, "name": "Compound_41994", "mw": 885.9 }, { "smiles": "CN(CCO)C1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)N(C)CCO)S(=O)(=O)O)S(=O)(=O)O)C6=CC=CC=C6", "cid": 41995, "name": "Compound_41995", "mw": 841.93 }, { "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C=C1)N)F)O.[Cl-]", "cid": 41996, "name": "Compound_41996", "mw": 262.76 }, { "smiles": "CC(C)(C)NCC(C1=CC(=C(C=C1)N)F)O", "cid": 41997, "name": "Compound_41997", "mw": 226.29 }, { "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)Cl)N)F)O.[Cl-]", "cid": 41998, "name": "Compound_41998", "mw": 297.2 }, { "smiles": "CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)F)O", "cid": 41999, "name": "Compound_41999", "mw": 260.74 }, { "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)Br)N)F)O.[Cl-]", "cid": 42000, "name": "Compound_42000", "mw": 341.65 }, { "smiles": "CC(C)(C)NCC(C1=CC(=C(C(=C1)Br)N)F)O", "cid": 42001, "name": "Compound_42001", "mw": 305.19 }, { "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)Br)N)C#N)O.[Cl-]", "cid": 42002, "name": "Compound_42002", "mw": 348.67 }, { "smiles": "CC(C)(C)NCC(C1=CC(=C(C(=C1)Br)N)C#N)O", "cid": 42003, "name": "Compound_42003", "mw": 312.21 }, { "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)Cl)N)C#N)O.[Cl-]", "cid": 42004, "name": "Compound_42004", "mw": 304.22 }, { "smiles": "CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)C#N)O", "cid": 42005, "name": "Compound_42005", "mw": 267.76 }, { "smiles": "CCCN[NH3+].[Cl-]", "cid": 42006, "name": "Compound_42006", "mw": 110.59 }, { "smiles": "CCCNN", "cid": 42007, "name": "Compound_42007", "mw": 74.13 }, { "smiles": "CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O", "cid": 42008, "name": "Compound_42008", "mw": 471.55 }, { "smiles": "CCC=CCC=CCCO", "cid": 42011, "name": "Compound_42011", "mw": 140.23 }, { "smiles": "C(=C(C(Cl)(Cl)Cl)Cl)=C(Cl)Cl", "cid": 42012, "name": "Compound_42012", "mw": 260.76 }, { "smiles": "CNC(=O)OC1=CC=CC=C1NC(=O)OC", "cid": 42013, "name": "Compound_42013", "mw": 224.22 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=NC=C2)C3=CC=CC=C3", "cid": 42014, "name": "Compound_42014", "mw": 231.3 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C=NO", "cid": 42015, "name": "Compound_42015", "mw": 190.03 }, { "smiles": "CC(=O)OCN(C)N=O", "cid": 42016, "name": "Compound_42016", "mw": 132.12 }, { "smiles": "CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO", "cid": 42017, "name": "Compound_42017", "mw": 367.57 }, { "smiles": "C(Cl)[As](CCl)Cl", "cid": 42018, "name": "Compound_42018", "mw": 209.34 }, { "smiles": "CC1=NN(C(=C1C(=O)C2=CC=CC=C2F)NC)C", "cid": 42019, "name": "Compound_42019", "mw": 247.27 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC)C[NH+](C)C.[Cl-]", "cid": 42020, "name": "Compound_42020", "mw": 313.78 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC)CN(C)C", "cid": 42021, "name": "Compound_42021", "mw": 277.32 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC)C[NH+]3CCOCC3.[Cl-]", "cid": 42022, "name": "Compound_42022", "mw": 355.82 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC)CN3CCOCC3", "cid": 42023, "name": "Compound_42023", "mw": 319.36 }, { "smiles": "CCOC(=O)C1=C(OC2=CC(=C(C(=C21)CN(C)C)O)Cl)C", "cid": 42024, "name": "Compound_42024", "mw": 311.76 }, { "smiles": "C1CCN(C1)C2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]", "cid": 42025, "name": "Compound_42025", "mw": 260.25 }, { "smiles": "CCOC(=O)C1=C(C=C(C=C1)Cl)Cl", "cid": 42026, "name": "Compound_42026", "mw": 219.07 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=CC(=CC(=C54)C=C3)O", "cid": 42027, "name": "Compound_42027", "mw": 268.31 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C5C(=CC(=C43)C=C2)C=CC=C5O", "cid": 42028, "name": "Compound_42028", "mw": 268.31 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C(=CC5=CC=C4)O", "cid": 42029, "name": "Compound_42029", "mw": 268.31 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C=C(C5=CC=C4)O", "cid": 42030, "name": "Compound_42030", "mw": 268.31 }, { "smiles": "CCC1=C(C(=CC(=C1)Cl)C=NO)O", "cid": 42031, "name": "Compound_42031", "mw": 199.64 }, { "smiles": "CCC1=C(C(=CC(=C1)Cl)C=NC)O", "cid": 42032, "name": "Compound_42032", "mw": 197.66 }, { "smiles": "CCC1=C(C(=CC(=C1)[N+](=O)[O-])C(=O)O)O", "cid": 42033, "name": "Compound_42033", "mw": 211.17 }, { "smiles": "CCC1=C(C(=CC(=C1)Cl)CO)OC", "cid": 42034, "name": "Compound_42034", "mw": 200.66 }, { "smiles": "C(CS(=O)(=O)C1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl)C#N", "cid": 42035, "name": "Compound_42035", "mw": 358.03 }, { "smiles": "C1=CC=C(C=C1)CCCS(=O)(=O)C2=C(C(=C(C(=C2Cl)Cl)C#N)Cl)Cl", "cid": 42036, "name": "Compound_42036", "mw": 423.15 }, { "smiles": "CCCCCS(=O)(=O)C1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl", "cid": 42037, "name": "Compound_42037", "mw": 375.1 }, { "smiles": "CCCCCCS(=O)(=O)C1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl", "cid": 42038, "name": "Compound_42038", "mw": 389.13 }, { "smiles": "CCOCCS(=O)(=O)C1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl", "cid": 42039, "name": "Compound_42039", "mw": 377.08 }, { "smiles": "C#CC1=CC=C(C=C1)C2=CC=CC=C2F", "cid": 42040, "name": "Compound_42040", "mw": 196.22 }, { "smiles": "CCCCOCC1=CC=CO1", "cid": 42041, "name": "Compound_42041", "mw": 154.21 }, { "smiles": "CCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", "cid": 42042, "name": "Compound_42042", "mw": 450.42 }, { "smiles": "CCCCCCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", "cid": 42044, "name": "Compound_42044", "mw": 506.53 }, { "smiles": "CCCCCCCCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", "cid": 42046, "name": "Compound_42046", "mw": 534.58 }, { "smiles": "CCCCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", "cid": 42048, "name": "Compound_42048", "mw": 478.47 }, { "smiles": "C1=CC(=CC=C1NC2=C(C=C(C=C2)S(=O)(=O)CCl)[N+](=O)[O-])SC3=CC=C(C=C3)[N+](=O)[O-]", "cid": 42050, "name": "Compound_42050", "mw": 479.92 }, { "smiles": "C1=CC(=CC=C1NC2=C(C=C(C=C2)S(=O)(=O)CCl)[N+](=O)[O-])S(=O)C3=CC=C(C=C3)[N+](=O)[O-]", "cid": 42051, "name": "Compound_42051", "mw": 495.92 }, { "smiles": "C1=CC(=CC=C1NC2=C(C=C(C=C2)S(=O)(=O)CCl)[N+](=O)[O-])SC3=CC=C(C=C3)NC4=C(C=C(C=C4)S(=O)(=O)CCl)[N+](=O)[O-]", "cid": 42052, "name": "Compound_42052", "mw": 683.57 }, { "smiles": "CCCCS(=O)(=O)C1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl", "cid": 42053, "name": "Compound_42053", "mw": 361.08 }, { "smiles": "CN1CCN(CC1)C2=CC3=C(C=CC=C3Cl)C(=O)C4=CC=CC=C42", "cid": 42054, "name": "Compound_42054", "mw": 338.84 }, { "smiles": "CN1CCN(CC1)CC2=CC3=CC=CC=C3C(=O)C4=CC=CC=C42", "cid": 42055, "name": "Compound_42055", "mw": 318.42 }, { "smiles": "C1=CC(=CC=C1CC(C2=CC=C(C=C2)Cl)O)Cl", "cid": 42056, "name": "Compound_42056", "mw": 267.15 }, { "smiles": "CN(C)C1=C(C=CC=C1Cl)Cl", "cid": 42057, "name": "Compound_42057", "mw": 190.07 }, { "smiles": "CC1=CC(=CC=C1)C2=CC=C(C=C2)Br", "cid": 42058, "name": "Compound_42058", "mw": 247.13 }, { "smiles": "CCN(C1=CC=CC=C1)C(=O)OC(C)C", "cid": 42059, "name": "Compound_42059", "mw": 207.27 }, { "smiles": "C1(=C(C(=C(C(=C1O)Cl)Cl)Cl)O)O", "cid": 42060, "name": "Compound_42060", "mw": 229.45 }, { "smiles": "C1=C(C=C(C(=C1Cl)N)Cl)C(=O)O", "cid": 42061, "name": "Compound_42061", "mw": 206.03 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2Cl)Cl", "cid": 42062, "name": "Compound_42062", "mw": 237.13 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC=C(C4=C3)N", "cid": 42063, "name": "Compound_42063", "mw": 243.31 }, { "smiles": "CCC1=CC=CC2=CC3=C(C=CC4=CC=CC=C43)C=C21", "cid": 42064, "name": "Compound_42064", "mw": 256.35 }, { "smiles": "CCC1=CC2=C(C=C1)N=C3C(=C2C)C=CC4=CC=CC=C43", "cid": 42065, "name": "Compound_42065", "mw": 271.36 }, { "smiles": "C1=CC(=C(C(=C1)Br)Cl)Cl", "cid": 42066, "name": "Compound_42066", "mw": 225.9 }, { "smiles": "C1CCC(CC1)NC2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]", "cid": 42067, "name": "Compound_42067", "mw": 288.3 }, { "smiles": "C1=CC(=O)C(=CC=C1S(=O)(=O)[O-])O.[NH4+]", "cid": 42068, "name": "Compound_42068", "mw": 219.22 }, { "smiles": "C1=CC(=O)C(=CC=C1S(=O)(=O)O)O", "cid": 42069, "name": "Compound_42069", "mw": 202.19 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC=CC=C2)N", "cid": 42070, "name": "Compound_42070", "mw": 199.25 }, { "smiles": "C[N+](C)(C)CCCCCCC[N+](C)(C)C.[Br-].[Br-]", "cid": 42071, "name": "Compound_42071", "mw": 376.22 }, { "smiles": "C[N+](C)(C)CCCCCCCC[N+](C)(C)C.[Cl-].[Cl-]", "cid": 42072, "name": "Compound_42072", "mw": 301.35 }, { "smiles": "C1CCC(C1)N2CCN(CC2)C3=CC4=CC=CC=C4C(=O)C5=CC=CC=C53", "cid": 42073, "name": "Compound_42073", "mw": 358.49 }, { "smiles": "C1CC1CN2CCN(CC2)C3=CC4=CC=CC=C4C(=O)C5=CC=CC=C53", "cid": 42074, "name": "Compound_42074", "mw": 344.46 }, { "smiles": "C1CCN(CC1)CCN2CCN(CC2)C3=CC4=CC=CC=C4C(=O)C5=CC=CC=C53", "cid": 42075, "name": "Compound_42075", "mw": 401.55 }, { "smiles": "CC1=CC=CC=C1CN2CCN(CC2)C3=CC4=CC=CC=C4C(=O)C5=CC=CC=C53", "cid": 42076, "name": "Compound_42076", "mw": 394.52 }, { "smiles": "C1=CC(=O)N(C1=O)C2=C(C(=C(C(=C2F)F)F)N3C(=O)C=CC3=O)F", "cid": 42077, "name": "Compound_42077", "mw": 340.19 }, { "smiles": "CCCC[NH+](CCCC)CCNC1=NC(=NO1)C2=CC=CC=C2.[Cl-]", "cid": 42078, "name": "Compound_42078", "mw": 352.91 }, { "smiles": "CCC1=CC(=CC=C1)NC(=O)CN(CC)CC", "cid": 42079, "name": "Compound_42079", "mw": 234.34 }, { "smiles": "CC(C)CCCC(C)C1CC[C@]2(C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCCC4)C)C", "cid": 42081, "name": "Compound_42081", "mw": 372.68 }, { "smiles": "CCOC(=O)N(C1=CC=CC=C1Cl)C(=O)N", "cid": 42082, "name": "Compound_42082", "mw": 242.66 }, { "smiles": "CCOC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", "cid": 42083, "name": "Compound_42083", "mw": 363.37 }, { "smiles": "CCCOC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", "cid": 42084, "name": "Compound_42084", "mw": 377.4 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)OC(C)C", "cid": 42085, "name": "Compound_42085", "mw": 377.4 }, { "smiles": "CCCCOC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", "cid": 42086, "name": "Compound_42086", "mw": 391.42 }, { "smiles": "CCCCCCCOC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", "cid": 42087, "name": "Compound_42087", "mw": 433.51 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)OCC5=CC=CC=C5", "cid": 42088, "name": "Compound_42088", "mw": 425.44 }, { "smiles": "CCCCCOC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", "cid": 42089, "name": "Compound_42089", "mw": 405.45 }, { "smiles": "CCCCCCOC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", "cid": 42090, "name": "Compound_42090", "mw": 419.48 }, { "smiles": "CCC1CC2=C(O1)C=CC(=C2)CC(=O)O", "cid": 42091, "name": "Compound_42091", "mw": 206.24 }, { "smiles": "CC(C=CC1=CC2=C(C=C1)OCO2)O", "cid": 42092, "name": "Compound_42092", "mw": 192.21 }, { "smiles": "CCCCN(C(CCC)OC(=O)C)N=O", "cid": 42094, "name": "Compound_42094", "mw": 216.28 }, { "smiles": "CCCCN(COC(=O)C)N=O", "cid": 42095, "name": "Compound_42095", "mw": 174.2 }, { "smiles": "CCC(C)N(COC(=O)C)N=O", "cid": 42096, "name": "Compound_42096", "mw": 174.2 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CC3=NCC[NH2+]3.[N+](=O)([O-])[O-]", "cid": 42101, "name": "Compound_42101", "mw": 292.3 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CC3=NCCN3", "cid": 42102, "name": "Compound_42102", "mw": 229.28 }, { "smiles": "CC1=C(C2=C(N1)C=CC(=C2)OC)CC3=NCC[NH2+]3.[N+](=O)([O-])[O-]", "cid": 42103, "name": "Compound_42103", "mw": 306.32 }, { "smiles": "CC1=C(C2=C(N1)C=CC(=C2)OC)CC3=NCCN3", "cid": 42104, "name": "Compound_42104", "mw": 243.31 }, { "smiles": "CC(C)N=C(N)NC1=CC(=C(C=C1)Cl)Cl", "cid": 42105, "name": "Compound_42105", "mw": 246.14 }, { "smiles": "C[NH+](CCCC1(S(=O)(=O)CCCS1(=O)=O)C2=CC(=C(C=C2)OC)OC)CCC3=CC(=C(C=C3)OC)OC.[Cl-]", "cid": 42106, "name": "Compound_42106", "mw": 592.18 }, { "smiles": "CN(CCCC1(S(=O)(=O)CCCS1(=O)=O)C2=CC(=C(C=C2)OC)OC)CCC3=CC(=C(C=C3)OC)OC", "cid": 42107, "name": "Compound_42107", "mw": 555.72 }, { "smiles": "CC1=CC=CC=C1S(=O)N(C)C(=O)OC2=CC=CC3=C2OC(C3)(C)C", "cid": 42108, "name": "Compound_42108", "mw": 359.45 }, { "smiles": "CCOC1=CC=CC=C1NC(=O)C2=C(C3=CC=CC=C3N2)OCCNN", "cid": 42111, "name": "Compound_42111", "mw": 354.41 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3N2)OCCNN", "cid": 42112, "name": "Compound_42112", "mw": 354.41 }, { "smiles": "C(C(F)(F)F)(OC(F)F)F", "cid": 42113, "name": "Compound_42113", "mw": 168.04 }, { "smiles": "CN1C2=CC=CC=C2C(=C1C(=O)O)CC3=CC=CC=C3Cl", "cid": 42114, "name": "Compound_42114", "mw": 299.76 }, { "smiles": "COC1=C(C(=C(C=C1O)Cl)Cl)Cl", "cid": 42115, "name": "Compound_42115", "mw": 227.47 }, { "smiles": "CC(=O)NCC1=CC=C(C=C1)Cl", "cid": 42116, "name": "Compound_42116", "mw": 183.64 }, { "smiles": "CC(=NC(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C", "cid": 42117, "name": "Compound_42117", "mw": 252.36 }, { "smiles": "CCCCN(C1=NC(=CO1)C)C(=O)C(C)C", "cid": 42118, "name": "Compound_42118", "mw": 224.3 }, { "smiles": "CCOC1CC2C(CC3C(CC2(C(O1)OCC)C)C(=C)C(=O)O3)C", "cid": 42120, "name": "Compound_42120", "mw": 338.44 }, { "smiles": "C1=CC(=CC=C1CC2=CC=C(C=C2)Cl)OCC(=O)O", "cid": 42121, "name": "Compound_42121", "mw": 276.72 }, { "smiles": "CCOC(=O)COC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", "cid": 42122, "name": "Compound_42122", "mw": 304.77 }, { "smiles": "C[NH+]1CCC(CC1)OC(=O)COC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl.[Cl-]", "cid": 42123, "name": "Compound_42123", "mw": 410.34 }, { "smiles": "CN1CCC(CC1)OC(=O)COC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl", "cid": 42124, "name": "Compound_42124", "mw": 373.88 }, { "smiles": "C1=CC(=CN=C1)COC(=O)COC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl", "cid": 42125, "name": "Compound_42125", "mw": 367.83 }, { "smiles": "C1=C2C3=CC(=C(C(=C3OC2=CC(=C1Cl)Cl)Cl)Cl)Cl", "cid": 42128, "name": "Compound_42128", "mw": 340.42 }, { "smiles": "C1=CC2=C(C=C1Cl)C3=CC(=C(C=C3O2)Cl)Cl", "cid": 42129, "name": "Compound_42129", "mw": 271.53 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=CC(=C(C=C23)Cl)Cl", "cid": 42130, "name": "Compound_42130", "mw": 271.53 }, { "smiles": "C1=CC=C2C(=C1)C3=CC(=C(C(=C3O2)Cl)Cl)Cl", "cid": 42131, "name": "Compound_42131", "mw": 271.53 }, { "smiles": "C1=C(C=C(C2=C1OC3=CC(=C(C=C32)Cl)Cl)Cl)Cl", "cid": 42132, "name": "Compound_42132", "mw": 305.98 }, { "smiles": "C1=CC(=C(C2=C1C3=C(O2)C=C(C=C3Cl)Cl)Cl)Cl", "cid": 42133, "name": "Compound_42133", "mw": 305.97 }, { "smiles": "C1=C(C=C(C2=C1C3=CC(=C(C=C3O2)Cl)Cl)Cl)Cl", "cid": 42134, "name": "Compound_42134", "mw": 305.98 }, { "smiles": "C1=CC(=C(C2=C1C3=C(O2)C(=CC(=C3)Cl)Cl)Cl)Cl", "cid": 42135, "name": "Compound_42135", "mw": 305.98 }, { "smiles": "C1=CC(=C(C2=C1C3=CC(=C(C=C3O2)Cl)Cl)Cl)Cl", "cid": 42136, "name": "Compound_42136", "mw": 305.97 }, { "smiles": "C1=CC(=C(C2=C1C3=C(O2)C(=C(C=C3)Cl)Cl)Cl)Cl", "cid": 42137, "name": "Compound_42137", "mw": 305.98 }, { "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C(=C23)Cl)Cl)Cl", "cid": 42138, "name": "Compound_42138", "mw": 340.42 }, { "smiles": "C1=CC(=C(C2=C1C3=C(C(=C(C=C3O2)Cl)Cl)Cl)Cl)Cl", "cid": 42139, "name": "Compound_42139", "mw": 340.42 }, { "smiles": "C1=C2C3=C(C(=C(C=C3OC2=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl", "cid": 42140, "name": "Compound_42140", "mw": 374.86 }, { "smiles": "CC1=C(C=CC(=C1)Cl)N=CN", "cid": 42141, "name": "Compound_42141", "mw": 168.63 }, { "smiles": "C[NH+]1CCC([C@@H](C1)C(=O)OC)C2=CC=CC=C2.[Br-]", "cid": 42142, "name": "Compound_42142", "mw": 314.22 }, { "smiles": "CN1CCC([C@@H](C1)C(=O)OC)C2=CC=CC=C2", "cid": 42143, "name": "Compound_42143", "mw": 233.31 }, { "smiles": "C[NH+]1CC[C@@H]([C@@H](C1)C(=O)OC)C2=CC=CC=C2.[Br-]", "cid": 42144, "name": "Compound_42144", "mw": 314.22 }, { "smiles": "CN1CC[C@@H]([C@@H](C1)C(=O)OC)C2=CC=CC=C2", "cid": 42145, "name": "Compound_42145", "mw": 233.31 }, { "smiles": "CCOC(=O)[C@@H]1C[NH+](CC[C@@H]1C2=CC=CC=C2)C.[Br-]", "cid": 42146, "name": "Compound_42146", "mw": 328.25 }, { "smiles": "CCOC(=O)C1CN(CCC1C2=CC=CC=C2)C", "cid": 42147, "name": "Compound_42147", "mw": 247.34 }, { "smiles": "CCOC(=O)[C@@H]1C[NH+](CCC1C2=CC=CC=C2)C.[Br-]", "cid": 42148, "name": "Compound_42148", "mw": 328.25 }, { "smiles": "CCCOC(=O)[C@@H]1C[NH+](CC[C@@H]1C2=CC=CC=C2)C.[Br-]", "cid": 42149, "name": "Compound_42149", "mw": 342.28 }, { "smiles": "CCCOC(=O)[C@@H]1CN(CC[C@@H]1C2=CC=CC=C2)C", "cid": 42150, "name": "Compound_42150", "mw": 261.37 }, { "smiles": "CCCCCCCCCCCCC#CCC#CC(=O)OC", "cid": 42151, "name": "Compound_42151", "mw": 290.45 }, { "smiles": "C[NH2+]C(=NC)CC1=CC2=CC=CC=C2C=C1.[Cl-]", "cid": 42152, "name": "Compound_42152", "mw": 248.76 }, { "smiles": "CNC(=NC)CC1=CC2=CC=CC=C2C=C1", "cid": 42153, "name": "Compound_42153", "mw": 212.3 }, { "smiles": "C1=CC=C(C=C1)CCCOC2=CC=C(C=C2)N", "cid": 42154, "name": "Compound_42154", "mw": 227.31 }, { "smiles": "CCOC(=O)C1C[NH+](CCC1C2=CC=CC=C2)C.[Br-]", "cid": 42155, "name": "Compound_42155", "mw": 328.25 }, { "smiles": "C[NH+]1CCC2=C(C1)C=CC(=C2)O.[Cl-]", "cid": 42156, "name": "Compound_42156", "mw": 199.68 }, { "smiles": "C[NH+]1CC(C2=C(C1)C=CC(=C2)O)O.[Cl-]", "cid": 42157, "name": "Compound_42157", "mw": 215.68 }, { "smiles": "CN1CC(C2=C(C1)C=CC(=C2)O)O", "cid": 42158, "name": "Compound_42158", "mw": 179.22 }, { "smiles": "COC1=CC2=C(C[NH2+]CC2)C=C1.[Cl-]", "cid": 42159, "name": "Compound_42159", "mw": 199.68 }, { "smiles": "C(C(F)(F)Cl)(F)(F)Cl.C(F)(F)(Cl)Cl", "cid": 42160, "name": "Compound_42160", "mw": 291.83 }, { "smiles": "CCN(CC)CC.C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl", "cid": 42163, "name": "Compound_42163", "mw": 357.67 }, { "smiles": "CCCCCCCC(=O)C1=CC=C(C=C1)NC(=O)C", "cid": 42164, "name": "Compound_42164", "mw": 261.37 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(C(C)C)C(C)C)NC(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O", "cid": 42165, "name": "Compound_42165", "mw": 585.74 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(C(C)C)C(C)C)NC(=O)C2=CC=CC=C2", "cid": 42166, "name": "Compound_42166", "mw": 495.71 }, { "smiles": "CCCN(CCC)CCOC1=CC=C(C=C1)CC(C(=O)N(CCC)CCC)NC(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O", "cid": 42167, "name": "Compound_42167", "mw": 585.74 }, { "smiles": 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"CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4.C(=O)(C(=O)O)O", "cid": 42175, "name": "Compound_42175", "mw": 674.84 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4", "cid": 42176, "name": "Compound_42176", "mw": 584.81 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)CC(C(=O)N(C)C)NC(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O", "cid": 42177, "name": "Compound_42177", "mw": 501.58 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)CC(C(=O)N(C)C)NC(=O)C2=CC=CC=C2", "cid": 42178, "name": "Compound_42178", "mw": 411.55 }, { "smiles": "CCNC(=O)C(CC1=CC=C(C=C1)OCCN(C)C)NC(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O", "cid": 42179, "name": "Compound_42179", "mw": 473.53 }, { "smiles": "CCNC(=O)C(CC1=CC=C(C=C1)OCCN(C)C)NC(=O)C2=CC=CC=C2", "cid": 42180, "name": "Compound_42180", "mw": 383.49 }, { "smiles": "CCNC(=O)C(CC1=CC=C(C=C1)OCCN(C(C)C)C(C)C)NC(=O)C2=CC=CC=C2", "cid": 42181, "name": "Compound_42181", "mw": 439.6 }, { "smiles": "CCCNC(=O)C(CC1=CC=C(C=C1)OCCN2CCCC2)NC(=O)C3=CC=CC=C3", "cid": 42182, "name": "Compound_42182", "mw": 423.56 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)CC(C(=O)N(CC)CC)NC(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O", "cid": 42183, "name": "Compound_42183", "mw": 529.63 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)CC(C(=O)N(CC)CC)NC(=O)C2=CC=CC=C2", "cid": 42184, "name": "Compound_42184", "mw": 439.6 }, { "smiles": "CCN(CC)C(=O)C(CC1=CC=C(C=C1)OCCN2CCN(CC2)C)NC(=O)C3=CC=CC=C3", "cid": 42185, "name": "Compound_42185", "mw": 466.63 }, { "smiles": "CCCCNC(=O)C(CC1=CC=C(C=C1)OCCN2CCCC2)NC(=O)C3=CC=CC=C3.C(=O)(C(=O)O)O", "cid": 42186, "name": "Compound_42186", "mw": 527.62 }, { "smiles": "CCCCNC(=O)C(CC1=CC=C(C=C1)OCCN2CCCC2)NC(=O)C3=CC=CC=C3", "cid": 42187, "name": "Compound_42187", "mw": 437.58 }, { "smiles": "CCCCNC(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)C)NC(=O)C3=CC=CC=C3.C(=O)(C(=O)O)O", "cid": 42188, "name": "Compound_42188", "mw": 570.69 }, { "smiles": "CCCCNC(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)C)NC(=O)C3=CC=CC=C3", "cid": 42189, "name": "Compound_42189", "mw": 480.65 }, { "smiles": "CCCCNC(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)C2=CC=CC=C2", "cid": 42190, "name": "Compound_42190", "mw": 439.6 }, { "smiles": "CCCCCCNC(=O)C(CC1=CC=C(C=C1)OCCN2CCCC2)NC(=O)C3=CC=CC=C3", "cid": 42191, "name": "Compound_42191", "mw": 465.64 }, { "smiles": "CN(C)CCOC1=CC=C(C=C1)CC(C(=O)NCC2=CC=CC=C2)NC(=O)C3=CC=CC=C3.Cl", "cid": 42192, "name": "Compound_42192", "mw": 482.02 }, { "smiles": "CN(C)CCOC1=CC=C(C=C1)CC(C(=O)NCC2=CC=CC=C2)NC(=O)C3=CC=CC=C3", "cid": 42193, "name": "Compound_42193", "mw": 445.56 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(C)C)NC(=O)C2=CC=C(C=C2)C.C(=O)(C(=O)O)O", "cid": 42194, "name": "Compound_42194", "mw": 543.66 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(C)C)NC(=O)C2=CC=C(C=C2)C", "cid": 42195, "name": "Compound_42195", "mw": 453.63 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)C2=CC=C(C=C2)C.C(=O)(C(=O)O)O", "cid": 42196, "name": "Compound_42196", "mw": 571.72 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)C2=CC=C(C=C2)C", "cid": 42197, "name": "Compound_42197", "mw": 481.68 }, { "smiles": "CCCCNC(=O)C(CC1=CC=C(C=C1)OCCN2CCCC2)NC(=O)C3=CC=C(C=C3)C.C(=O)(C(=O)O)O", "cid": 42198, "name": "Compound_42198", "mw": 541.65 }, { "smiles": "CCCCNC(=O)C(CC1=CC=C(C=C1)OCCN2CCCC2)NC(=O)C3=CC=C(C=C3)C", "cid": 42199, "name": "Compound_42199", "mw": 451.61 }, { "smiles": "CCCCNC(=O)C(CC1=CC=C(C=C1)OCCCN2CCCC2)NC(=O)C3=CC=C(C=C3)C.C(=O)(C(=O)O)O", "cid": 42200, "name": "Compound_42200", "mw": 555.67 }, { "smiles": "CCCCNC(=O)C(CC1=CC=C(C=C1)OCCCN2CCCC2)NC(=O)C3=CC=C(C=C3)C", "cid": 42201, "name": "Compound_42201", "mw": 465.64 }, { "smiles": "CCCCNC(=O)C(CC1=CC=C(C=C1)OCCN(C(C)C)C(C)C)NC(=O)C2=CC=C(C=C2)C", "cid": 42202, "name": "Compound_42202", "mw": 481.68 }, { "smiles": "CCCCCCNC(=O)C(CC1=CC=C(C=C1)OCCN2CCCC2)NC(=O)C3=CC=C(C=C3)C", "cid": 42203, "name": "Compound_42203", "mw": 479.67 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)C2=CC=C(C=C2)Cl.C(=O)(C(=O)O)O", "cid": 42204, "name": "Compound_42204", "mw": 592.13 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)C2=CC=C(C=C2)Cl", "cid": 42205, "name": "Compound_42205", "mw": 502.1 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)C)NC(=O)C3=CC=C(C=C3)Cl.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 42206, "name": "Compound_42206", "mw": 735.28 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)C)NC(=O)C3=CC=C(C=C3)Cl", "cid": 42207, "name": "Compound_42207", "mw": 543.15 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(C(C)C)C(C)C)NC(=O)C2=CC=C(C=C2)Cl.C(=O)(C(=O)O)O", "cid": 42208, "name": "Compound_42208", "mw": 620.19 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(C(C)C)C(C)C)NC(=O)C2=CC=C(C=C2)Cl", "cid": 42209, "name": "Compound_42209", "mw": 530.15 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN2CCN(CC2)C)NC(=O)C3=CC=C(C=C3)Cl.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 42210, "name": "Compound_42210", "mw": 721.25 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN2CCN(CC2)C)NC(=O)C3=CC=C(C=C3)Cl", "cid": 42211, "name": "Compound_42211", "mw": 529.13 }, { "smiles": "CCNC(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)C)NC(=O)C3=CC=C(C=C3)Cl", "cid": 42212, "name": "Compound_42212", "mw": 487.04 }, { "smiles": "CCCCNC(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)C)NC(=O)C3=CC=C(C=C3)Cl", "cid": 42213, "name": "Compound_42213", "mw": 515.1 }, { "smiles": "CCCCNC(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)C2=CC=C(C=C2)Cl", "cid": 42214, "name": "Compound_42214", "mw": 474.05 }, { "smiles": "CCCCNC(=O)C(CC1=CC=C(C=C1)OCCN2CCN(CC2)C)NC(=O)C3=CC=C(C=C3)Cl", "cid": 42215, "name": "Compound_42215", "mw": 501.07 }, { "smiles": "CCCCNC(=O)C(CC1=CC=C(C=C1)OCCN2CCCC2)NC(=O)C3=CC=C(C=C3)Cl", "cid": 42216, "name": "Compound_42216", "mw": 472.03 }, { "smiles": "CCCCN(CCCC)C(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)C)NC(=O)C3=CC=CC=C3Cl.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 42217, "name": "Compound_42217", "mw": 763.33 }, { "smiles": "CCCCN(CCCC)C(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)C)NC(=O)C3=CC=CC=C3Cl", "cid": 42218, "name": "Compound_42218", "mw": 571.21 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)C2=CC=C(C=C2)Br", "cid": 42219, "name": "Compound_42219", "mw": 546.55 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(C)C)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-].C(=O)(C(=O)O)O", "cid": 42220, "name": "Compound_42220", "mw": 574.63 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(C)C)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 42221, "name": "Compound_42221", "mw": 484.6 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)C2=CC=C(C=C2)C(F)(F)F.C(=O)(C(=O)O)O", "cid": 42222, "name": "Compound_42222", "mw": 625.69 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)C2=CC=C(C=C2)C(F)(F)F", "cid": 42223, "name": "Compound_42223", "mw": 535.65 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)C2=CC(=C(C=C2)C)C.C(=O)(C(=O)O)O", "cid": 42224, "name": "Compound_42224", "mw": 585.74 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)C2=CC(=C(C=C2)C)C", "cid": 42225, "name": "Compound_42225", "mw": 495.71 }, { "smiles": "CCCN(CCC)C(=O)[C@H](CC1=CC=C(C=C1)OCC[NH+](C)C)NC(=O)OCC2=CC=CC=C2.C(=O)(C(=O)[O-])O", "cid": 42226, "name": "Compound_42226", "mw": 559.66 }, { "smiles": "CCCN(CCC)C(=O)[C@H](CC1=CC=C(C=C1)OCCN(C)C)NC(=O)OCC2=CC=CC=C2", "cid": 42227, "name": "Compound_42227", "mw": 469.63 }, { "smiles": "CCCN(CCC)C(=O)[C@H](CC1=CC=C(C=C1)OCC[NH+](CC)CC)NC(=O)OCC2=CC=CC=C2.C(=O)(C(=O)[O-])O", "cid": 42228, "name": "Compound_42228", "mw": 587.71 }, { "smiles": "CCCN(CCC)C(=O)[C@H](CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)OCC2=CC=CC=C2", "cid": 42229, "name": "Compound_42229", "mw": 497.68 }, { "smiles": "CCNC(=O)[C@H](CC1=CC=C(C=C1)OCC[NH+](C)C)NC(=O)OCC2=CC=CC=C2.C(=O)(C(=O)[O-])O", "cid": 42230, "name": "Compound_42230", "mw": 503.55 }, { "smiles": "CCNC(=O)[C@H](CC1=CC=C(C=C1)OCCN(C)C)NC(=O)OCC2=CC=CC=C2", "cid": 42231, "name": "Compound_42231", "mw": 413.52 }, { "smiles": "C[NH+](C)CCOC1=CC=C(C=C1)C[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3.[Cl-]", "cid": 42232, "name": "Compound_42232", "mw": 512.05 }, { "smiles": "CN(C)CCOC1=CC=C(C=C1)C[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3", "cid": 42233, "name": "Compound_42233", "mw": 475.59 }, { "smiles": "CCCN(CCC)C(=O)[C@H](CC1=CC=C(C=C1)OCCN(C)C)NC(=O)OCC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 42234, "name": "Compound_42234", "mw": 514.62 }, { "smiles": "CCCN(CCC)C(=O)[C@@H](CC1=CC=C(C=C1)OCC[NH+](CC)CC)NC(=O)OCC2=CC=CC=C2.C(=O)(C(=O)[O-])O", "cid": 42235, "name": "Compound_42235", "mw": 587.71 }, { "smiles": "CCCN(CCC)C(=O)[C@@H](CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)OCC2=CC=CC=C2", "cid": 42236, "name": "Compound_42236", "mw": 497.68 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2O", "cid": 42237, "name": "Compound_42237", "mw": 239.27 }, { "smiles": "CCCC1(SCCS1)C", "cid": 42238, "name": "Compound_42238", "mw": 162.32 }, { "smiles": "CC1(SCCS1)C=CC2=CC=CC=C2", "cid": 42239, "name": "Compound_42239", "mw": 222.38 }, { "smiles": "CC(=O)OC1=CC(=C(C=C1)O)OC", "cid": 42240, "name": "Compound_42240", "mw": 182.17 }, { "smiles": "C1C[NH+](CCC1C(C2=CC=CC=C2)(C3=CC=C(C=C3)Cl)O)CCCC(=O)C4=CC=C(C=C4)F.[Cl-]", "cid": 42241, "name": "Compound_42241", "mw": 502.46 }, { "smiles": "C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=C(C=C3)Cl)O)CCCC(=O)C4=CC=C(C=C4)F", "cid": 42242, "name": "Compound_42242", "mw": 466.0 }, { "smiles": "C1CC(CNC1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 42243, "name": "Compound_42243", "mw": 311.38 }, { "smiles": "CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C=CC(=C3)O", "cid": 42244, "name": "Compound_42244", "mw": 272.35 }, { "smiles": "CN1C2CCC1CN(C2)C(=O)CC(=O)O", "cid": 42245, "name": "Compound_42245", "mw": 212.25 }, { "smiles": "CN1C2CCC1CN(C2)C(=O)C3=CC=C(C=C3)Cl", "cid": 42246, "name": "Compound_42246", "mw": 264.76 }, { "smiles": "CN1CC2CCC(C1)N2C(=O)CC(=O)O", "cid": 42247, "name": "Compound_42247", "mw": 212.25 }, { "smiles": "CC1=CCC(C1(C)C)C=CCC(C)(CC(=O)O)O", "cid": 42251, "name": "Compound_42251", "mw": 252.35 }, { "smiles": "CN1CCN(CC1)CCOC(=O)C2=CN=CC=C2.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O", "cid": 42252, "name": "Compound_42252", "mw": 481.46 }, { "smiles": "CN1CCN(CC1)CCOC(=O)C2=CN=CC=C2", "cid": 42253, "name": "Compound_42253", "mw": 249.31 }, { "smiles": "CN1CCN(CC1)CCOC(=O)C2=CC=NC=C2.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O", "cid": 42254, "name": "Compound_42254", "mw": 481.46 }, { "smiles": "CN1CCN(CC1)CCOC(=O)C2=CC=NC=C2", "cid": 42255, "name": "Compound_42255", "mw": 249.31 }, { "smiles": "CCC(C)CCCCCCCCCCCCCC(=O)OCC", "cid": 42257, "name": "Compound_42257", "mw": 312.54 }, { "smiles": "C1CCC(CC1)NCCC(COC2=CC=CC3=CC=CC=C32)O", "cid": 42258, "name": "Compound_42258", "mw": 313.44 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCC[NH+](CC)CC)NC(=O)OCC2=CC=CC=C2.C(=O)(C(=O)[O-])O", "cid": 42259, "name": "Compound_42259", "mw": 587.71 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)OCC2=CC=CC=C2", "cid": 42260, "name": "Compound_42260", "mw": 497.68 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O", "cid": 42261, "name": "Compound_42261", "mw": 557.69 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)C2=CC=CC=C2", "cid": 42262, "name": "Compound_42262", "mw": 467.65 }, { "smiles": "CCCCCCCCCCCCCCCC(C)O", "cid": 42263, "name": "Compound_42263", "mw": 256.47 }, { "smiles": "CC1(C(=O)CCC2C1(CCC(=O)C2)C)C", "cid": 42264, "name": "Compound_42264", "mw": 208.3 }, { "smiles": "CCCCCCCCCCC(C)CO", "cid": 42265, "name": "Compound_42265", "mw": 200.37 }, { "smiles": "CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3=CC=CC=C3", "cid": 42266, "name": "Compound_42266", "mw": 365.21 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(=C5O)O)C=C2", "cid": 42267, "name": "Compound_42267", "mw": 284.31 }, { "smiles": "C1=CC(=CC=C1OC2=C(C=C(C=C2)Cl)Cl)Cl", "cid": 42268, "name": "Compound_42268", "mw": 273.55 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)CCO)NC(=O)C3=CC=CC=C3.C(=O)(C(=O)O)O", "cid": 42269, "name": "Compound_42269", "mw": 628.77 }, { "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)CCO)NC(=O)C3=CC=CC=C3", "cid": 42270, "name": "Compound_42270", "mw": 538.73 }, { "smiles": "CC1=C(C2=C(N1C(C)C(=O)O)C=C(C=C2)Cl)C(=O)C3=CC=C(C=C3)Cl", "cid": 42271, "name": "Compound_42271", "mw": 376.24 }, { "smiles": "CCC1=CC=C(C=C1)OCCC(CC)CCC2C(O2)(C)CC", "cid": 42272, "name": "Compound_42272", "mw": 304.47 }, { "smiles": "CN1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)F", "cid": 42274, "name": "Compound_42274", "mw": 310.37 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)CC(C1=CC=CC=C1)(C2=CC=CC=C2)O.[I-]", "cid": 42275, "name": "Compound_42275", "mw": 483.39 }, { "smiles": "CC[N+](CC)(CC)CCOC(=O)CC(C1=CC=CC=C1)(C2=CC=CC=C2)O.[I-]", "cid": 42277, "name": "Compound_42277", "mw": 497.42 }, { "smiles": "CC[N+](CC)(CC)CCOC(=O)CC(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", "cid": 42279, "name": "Compound_42279", "mw": 450.42 }, { "smiles": "CC12CCCC(C1CCC3=CC=CC=C23)(C)C(=O)O", "cid": 42280, "name": "Compound_42280", "mw": 258.36 }, { "smiles": "C(CNC(=O)CI)CNC(=O)CI", "cid": 42281, "name": "Compound_42281", "mw": 409.99 }, { "smiles": "CC[NH+](CC)CC1=C2C(=C(C=C1O)O)C(=O)C(C(O2)C3=CC(=C(C=C3)O)O)O.[Cl-]", "cid": 42282, "name": "Compound_42282", "mw": 425.87 }, { "smiles": "CCN(CC)CC1=C2C(=C(C=C1O)O)C(=O)C(C(O2)C3=CC(=C(C=C3)O)O)O", "cid": 42283, "name": "Compound_42283", "mw": 389.4 }, { "smiles": "C1CC[NH+](CC1)CC2=C3C(=C(C=C2O)O)C(=O)C(C(O3)C4=CC(=C(C=C4)O)O)O.[Cl-]", "cid": 42284, "name": "Compound_42284", "mw": 437.88 }, { "smiles": "C1CCN(CC1)CC2=C3C(=C(C=C2O)O)C(=O)C(C(O3)C4=CC(=C(C=C4)O)O)O", "cid": 42285, "name": "Compound_42285", "mw": 401.42 }, { "smiles": "CC1C2=C(C=C(C=C2)C(F)(F)F)C(C3=CC=CC=C13)CCCN(C)C.Cl", "cid": 42290, "name": "Compound_42290", "mw": 383.89 }, { "smiles": "CC1C2=C(C=C(C=C2)C(F)(F)F)C(C3=CC=CC=C13)CCCN(C)C", "cid": 42291, "name": "Compound_42291", "mw": 347.42 }, { "smiles": "CCC1=CC=C(C=C1)C2=CC=C(C=C2)CC", "cid": 42292, "name": "Compound_42292", "mw": 210.32 }, { "smiles": "CN1C(=O)C=C(S1)Cl.[Cl-].[Cl-].[Ca+2]", "cid": 42293, "name": "Compound_42293", "mw": 260.59 }, { "smiles": "CN1C(=O)C=CS1.[Cl-].[Cl-].[Ca+2]", "cid": 42294, "name": "Compound_42294", "mw": 226.14 }, { "smiles": "C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1C[C@@H](O[C@H]3O)O)C)C(=C)C(=O)O2", "cid": 42295, "name": "Compound_42295", "mw": 282.34 }, { "smiles": "CC=CC(=O)C1C(C=CCC1(C)C)C", "cid": 42296, "name": "Compound_42296", "mw": 192.3 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@@H]([C@H](C=C5)O)O)C=C2", "cid": 42297, "name": "Compound_42297", "mw": 286.33 }, { "smiles": "CCNC(=O)OCC1C(=C(CN1C)OC)COC(=O)NCC", "cid": 42298, "name": "Compound_42298", "mw": 315.37 }, { "smiles": "C1=CC(=CC(=C1)I)CO", "cid": 42300, "name": "Compound_42300", "mw": 234.04 }, { "smiles": "CN1[C@H]2CC[C@@H]1[C@H]3[C@@H](C2)CC4=CC=CC=C4[C@@H]3O", "cid": 42301, "name": "Compound_42301", "mw": 243.35 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC[NH2+]C.[Cl-]", "cid": 42302, "name": "Compound_42302", "mw": 291.18 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCNC", "cid": 42303, "name": "Compound_42303", "mw": 254.72 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC[NH+](C)C.[Cl-]", "cid": 42304, "name": "Compound_42304", "mw": 305.21 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCN(C)C", "cid": 42305, "name": "Compound_42305", "mw": 268.74 }, { "smiles": "CC[NH+](CC)CCN1C2=C(C=CC(=C2)Cl)OC(C1=O)C.[Cl-]", "cid": 42306, "name": "Compound_42306", "mw": 333.26 }, { "smiles": "CCN(CC)CCN1C2=C(C=CC(=C2)Cl)OC(C1=O)C", "cid": 42307, "name": "Compound_42307", "mw": 296.8 }, { "smiles": "CCC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC[NH+](CC)CC.[Cl-]", "cid": 42308, "name": "Compound_42308", "mw": 347.29 }, { "smiles": "CCC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCN(CC)CC", "cid": 42309, "name": "Compound_42309", "mw": 310.83 }, { "smiles": "CC[NH+](CC)CCN1C2=C(C(=C(C=C2)Cl)Cl)OC(C1=O)C.[Cl-]", "cid": 42310, "name": "Compound_42310", "mw": 367.7 }, { "smiles": "CCN(CC)CCN1C2=C(C(=C(C=C2)Cl)Cl)OC(C1=O)C", "cid": 42311, "name": "Compound_42311", "mw": 331.24 }, { "smiles": "CC[NH+](CC)CCN1C2=CC(=C(C=C2OC(C1=O)C)Cl)[N+](=O)[O-].[Cl-]", "cid": 42312, "name": "Compound_42312", "mw": 378.26 }, { "smiles": "CCN(CC)CCN1C2=CC(=C(C=C2OC(C1=O)C)Cl)[N+](=O)[O-]", "cid": 42313, "name": "Compound_42313", "mw": 341.8 }, { "smiles": "CC[NH+](CC)CCN1C2=C(C=CC(=C2)C)OC(C1=O)C.[Cl-]", "cid": 42314, "name": "Compound_42314", "mw": 312.84 }, { "smiles": "CCN(CC)CCN1C2=C(C=CC(=C2)C)OC(C1=O)C", "cid": 42315, "name": "Compound_42315", "mw": 276.38 }, { "smiles": "CC[NH+](CC)CCN1C2=C(C=CC(=C2)[N+](=O)[O-])OC(C1=O)C.[Cl-]", "cid": 42316, "name": "Compound_42316", "mw": 343.81 }, { "smiles": "CCN(CC)CCN1C2=C(C=CC(=C2)[N+](=O)[O-])OC(C1=O)C", "cid": 42317, "name": "Compound_42317", "mw": 307.35 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC[NH+]3CCCC3.[Cl-]", "cid": 42318, "name": "Compound_42318", "mw": 331.24 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCN3CCCC3", "cid": 42319, "name": "Compound_42319", "mw": 294.78 }, { "smiles": "C[NH+](C)CCN1C2=C(C=CC(=C2)Cl)OC(C1=O)C3=CC=CC=C3.[Cl-]", "cid": 42320, "name": "Compound_42320", "mw": 367.28 }, { "smiles": "CN(C)CCN1C2=C(C=CC(=C2)Cl)OC(C1=O)C3=CC=CC=C3", "cid": 42321, "name": "Compound_42321", "mw": 330.82 }, { "smiles": "CC[NH+](CC)CCN1C2=C(C=CC(=C2)Cl)OC(C1=O)C3=CC=CC=C3.[Cl-]", "cid": 42322, "name": "Compound_42322", "mw": 395.33 }, { "smiles": "CCN(CC)CCN1C2=C(C=CC(=C2)Cl)OC(C1=O)C3=CC=CC=C3", "cid": 42323, "name": "Compound_42323", "mw": 358.87 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCC[NH2+]C.C(=O)(C(=O)[O-])O", "cid": 42324, "name": "Compound_42324", "mw": 358.78 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCCNC", "cid": 42325, "name": "Compound_42325", "mw": 268.74 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCCN(C)C", "cid": 42327, "name": "Compound_42327", "mw": 282.77 }, { "smiles": "C[NH+](C)CCCN1C(=O)COC2=C1C=C(C=C2)Cl.[Cl-]", "cid": 42328, "name": "Compound_42328", "mw": 305.21 }, { "smiles": "CN(C)CCCN1C(=O)COC2=C1C=C(C=C2)Cl", "cid": 42329, "name": "Compound_42329", "mw": 268.74 }, { "smiles": "CC[NH+](CC)CCCN1C2=C(C=CC(=C2)Cl)OC(C1=O)C.[Cl-]", "cid": 42330, "name": "Compound_42330", "mw": 347.29 }, { "smiles": "CCN(CC)CCCN1C2=C(C=CC(=C2)Cl)OC(C1=O)C", "cid": 42331, "name": "Compound_42331", "mw": 310.83 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCC[NH+]3CCN(CC3)C.[Cl-]", "cid": 42332, "name": "Compound_42332", "mw": 374.31 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCCN3CCN(CC3)C", "cid": 42333, "name": "Compound_42333", "mw": 337.85 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)[NH+](C)C.[Cl-]", "cid": 42334, "name": "Compound_42334", "mw": 319.23 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)N(C)C", "cid": 42335, "name": "Compound_42335", "mw": 282.77 }, { "smiles": "CCC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)[NH+](C)C.C(=O)(C(=O)[O-])O", "cid": 42336, "name": "Compound_42336", "mw": 386.83 }, { "smiles": "CCC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)N(C)C", "cid": 42337, "name": "Compound_42337", "mw": 296.8 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)C)CC(C)[NH+](C)C.[Cl-]", "cid": 42338, "name": "Compound_42338", "mw": 298.81 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)C)CC(C)N(C)C", "cid": 42339, "name": "Compound_42339", "mw": 262.35 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)[N+](=O)[O-])CC(C)[NH+](C)C.[Cl-]", "cid": 42340, "name": "Compound_42340", "mw": 329.78 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)[N+](=O)[O-])CC(C)N(C)C", "cid": 42341, "name": "Compound_42341", "mw": 293.32 }, { "smiles": "CC1C(=O)N(C2=C(O1)C(=CC(=C2)[N+](=O)[O-])Cl)CC(C)[NH+](C)C.[Cl-]", "cid": 42342, "name": "Compound_42342", "mw": 364.23 }, { "smiles": "CC1C(=O)N(C2=C(O1)C(=CC(=C2)[N+](=O)[O-])Cl)CC(C)N(C)C", "cid": 42343, "name": "Compound_42343", "mw": 327.77 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)[NH+]3CCCC3.C(=O)(C(=O)[O-])O", "cid": 42344, "name": "Compound_42344", "mw": 398.84 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)N3CCCC3", "cid": 42345, "name": "Compound_42345", "mw": 308.81 }, { "smiles": "CCC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)[NH+]3CCCC3.C(=O)(C(=O)[O-])O", "cid": 42346, "name": "Compound_42346", "mw": 412.87 }, { "smiles": "CCC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)N3CCCC3", "cid": 42347, "name": "Compound_42347", "mw": 322.84 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)[NH+]3CCCCC3.C(=O)(C(=O)[O-])O", "cid": 42348, "name": "Compound_42348", "mw": 412.87 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)N3CCCCC3", "cid": 42349, "name": "Compound_42349", "mw": 322.84 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)[NH2+]C.C(=O)(C(=O)[O-])O", "cid": 42350, "name": "Compound_42350", "mw": 358.78 }, { "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)NC", "cid": 42351, "name": "Compound_42351", "mw": 268.74 }, { "smiles": "CN1CC[C@H]2CC(CC[C@H]2C1)NC(=O)C3=CC=CC=C3", "cid": 42352, "name": "Compound_42352", "mw": 272.39 }, { "smiles": "CN1CC[C@@H]2CC(CC[C@H]2C1)NC(=O)C3=CC=CC=C3", "cid": 42353, "name": "Compound_42353", "mw": 272.39 }, { "smiles": "CN1CC[C@H]2CC(CC[C@H]2C1)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 42354, "name": "Compound_42354", "mw": 362.47 }, { "smiles": "CN1CC[C@H]2CC(CC[C@H]2C1)NC(=O)C3=CC=C(C=C3)Cl", "cid": 42355, "name": "Compound_42355", "mw": 306.84 }, { "smiles": "CN1CC[C@H]2CC(CC[C@H]2C1)NC(=O)C3=CC(=C(C=C3)Cl)Cl", "cid": 42356, "name": "Compound_42356", "mw": 341.28 }, { "smiles": "C[NH+]1CCC2C[C@H](CCC2C1)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Cl-]", "cid": 42357, "name": "Compound_42357", "mw": 399.92 }, { "smiles": "CN1CCC2C[C@H](CCC2C1)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 42358, "name": "Compound_42358", "mw": 363.45 }, { "smiles": "C[NH+]1CCC2CC(CCC2C1)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Cl-]", "cid": 42359, "name": "Compound_42359", "mw": 399.92 }, { "smiles": "CN1CCC2CC(CCC2C1)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 42360, "name": "Compound_42360", "mw": 363.45 }, { "smiles": "CN1CCC2C[C@H](CCC2C1)OC(=O)C3=CC(=C(C=C3)Cl)Cl", "cid": 42361, "name": "Compound_42361", "mw": 342.27 }, { "smiles": "CN1CCC2CC(CCC2C1)OC(=O)C3=CC(=C(C=C3)Cl)Cl", "cid": 42362, "name": "Compound_42362", "mw": 342.27 }, { "smiles": "CN1CC[C@@H]2CC(CC[C@H]2C1)NC(=O)C3=CC(=C(C=C3)Cl)Cl", "cid": 42363, "name": "Compound_42363", "mw": 341.28 }, { "smiles": "CCC[NH+]1CCC2=CC=CC=C2C1.[Cl-]", "cid": 42364, "name": "Compound_42364", "mw": 211.74 }, { "smiles": "CCCN1CCC2=CC=CC=C2C1", "cid": 42365, "name": "Compound_42365", "mw": 175.27 }, { "smiles": "CC(C(=O)O)NC(=O)C1=C(C(=C(C(=C1I)C(=O)NC)I)NC(=O)C)I", "cid": 42366, "name": "Compound_42366", "mw": 684.99 }, { "smiles": "COCC(=O)NC1=C(C(=C(C(=C1I)C(=O)NCCC(=O)O)I)C(=O)N)I", "cid": 42367, "name": "Compound_42367", "mw": 700.99 }, { "smiles": "CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-].C(CC[NH3+])C[C@@H](C(=O)O)N", "cid": 42368, "name": "Compound_42368", "mw": 352.48 }, { "smiles": "CC1=CC=C(C=C1)[C@@](C)(C(=O)OC(C)(C)C)[NH3+].[Cl-]", "cid": 42369, "name": "Compound_42369", "mw": 271.79 }, { "smiles": "CC1=CC=C(C=C1)[C@@](C)(C(=O)OC(C)(C)C)N", "cid": 42370, "name": "Compound_42370", "mw": 235.33 }, { "smiles": "CC(C(=O)OC(C)(C)CC1=CC=CC=C1)[NH3+].[Cl-]", "cid": 42371, "name": "Compound_42371", "mw": 257.76 }, { "smiles": "CC(C(=O)OC(C)(C)CC1=CC=CC=C1)N", "cid": 42372, "name": "Compound_42372", "mw": 221.3 }, { "smiles": "CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C.Cl", "cid": 42373, "name": "Compound_42373", "mw": 415.96 }, { "smiles": "CC(C)(C)OC(=O)C(C)(C1=CC(=C(C=C1)Cl)Cl)[NH3+].[Br-]", "cid": 42374, "name": "Compound_42374", "mw": 371.1 }, { "smiles": "CC(C)(C)OC(=O)C(C)(C1=CC(=C(C=C1)Cl)Cl)N", "cid": 42375, "name": "Compound_42375", "mw": 290.19 }, { "smiles": "CN1CC[C@@H]2CC(CC[C@H]2C1)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 42376, "name": "Compound_42376", "mw": 362.47 }, { "smiles": "CC(C)NCC(COC1=CC=C(C=C1)CCCNC(=O)C)O", "cid": 42377, "name": "Compound_42377", "mw": 308.42 }, { "smiles": "CC(C)NCC(COC1=CC=C(C=C1)N(C)C(=O)C)O", "cid": 42378, "name": "Compound_42378", "mw": 280.37 }, { "smiles": "CCCCCCNC(=O)C1=CC=C(C=C1)OCC(CNC(C)C)O", "cid": 42379, "name": "Compound_42379", "mw": 336.48 }, { "smiles": "CC(C)NCC(COC1=CC=C(C=C1)C(=O)NC2CCCCC2)O", "cid": 42380, "name": "Compound_42380", "mw": 334.46 }, { "smiles": "CCN(CC)C(=O)C1=CC=C(C=C1)OCC(CNC(C)C)O", "cid": 42381, "name": "Compound_42381", "mw": 308.42 }, { "smiles": "C1=CC=C(C=C1)N=C2N=C(SS2)N", "cid": 42383, "name": "Compound_42383", "mw": 209.3 }, { "smiles": "COC1=CC=C(C=C1)N=C2N=C(SS2)N", "cid": 42385, "name": "Compound_42385", "mw": 239.32 }, { "smiles": "COC1=CC=CC=C1N=C2N=C(SS2)N", "cid": 42387, "name": "Compound_42387", "mw": 239.32 }, { "smiles": "C[NH+]1[C@H]2CC[C@@H]1[C@H]3[C@@H](C2)CC4=CC=CC=C4C3=O.[Cl-]", "cid": 42391, "name": "Compound_42391", "mw": 277.79 }, { "smiles": "COC1=CC(=C(C=C1)NCCO)[N+](=O)[O-]", "cid": 42394, "name": "Compound_42394", "mw": 212.2 }, { "smiles": "CCCCC(=O)O[C@@]1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO", "cid": 42395, "name": "Compound_42395", "mw": 446.58 }, { "smiles": "CC(C)NC[C@@H](COC1=CC=C(C=C1)O)O", "cid": 42396, "name": "Compound_42396", "mw": 225.29 }, { "smiles": "CN(C)CCC1=CC2=C3N1C4=CC=CC=C4CCC3=CC=C2", "cid": 42397, "name": "Compound_42397", "mw": 290.41 }, { "smiles": "C1CC2=CC=CC3=C2N(C4=CC=CC=C41)C(=C3)CC[NH+](CC5=CC=CC=C5)CC6=CC=CC=C6.[Cl-]", "cid": 42398, "name": "Compound_42398", "mw": 479.07 }, { "smiles": "C1CC2=CC=CC3=C2N(C4=CC=CC=C41)C(=C3)CCN(CC5=CC=CC=C5)CC6=CC=CC=C6", "cid": 42399, "name": "Compound_42399", "mw": 442.61 }, { "smiles": "C[NH2+]CCC1=CC2=C3N1C4=CC=CC=C4CCC3=CC=C2.[Cl-]", "cid": 42400, "name": "Compound_42400", "mw": 312.84 }, { "smiles": "CNCCC1=CC2=C3N1C4=CC=CC=C4CCC3=CC=C2", "cid": 42401, "name": "Compound_42401", "mw": 276.38 }, { "smiles": "CC1=C(N2C3=CC=CC=C3CCC4=C2C1=CC=C4)CCN(C)C", "cid": 42402, "name": "Compound_42402", "mw": 304.44 }, { "smiles": "CC1=C(N2C3=CC=CC=C3CCC4=C2C1=CC=C4)CC[NH2+]C.[Cl-]", "cid": 42403, "name": "Compound_42403", "mw": 326.87 }, { "smiles": "CC1=C(N2C3=CC=CC=C3CCC4=C2C1=CC=C4)CCNC", "cid": 42404, "name": "Compound_42404", "mw": 290.41 }, { "smiles": "CN(C)CC1=CC2=C3N1C4=CC=CC=C4CCC3=CC=C2", "cid": 42405, "name": "Compound_42405", "mw": 276.38 }, { "smiles": "CN(C)CCC1=C(C2=CC=CC3=C2N1C4=CC=CC=C4CC3)C5=CC=CC=C5", "cid": 42406, "name": "Compound_42406", "mw": 366.51 }, { "smiles": "CC1=C(C2=CC=CC3=C2N1C4=CC=CC=C4CC3)CN(C)C", "cid": 42407, "name": "Compound_42407", "mw": 290.41 }, { "smiles": "CN(C)CC1=C(N2C3=CC=CC=C3CCC4=C2C1=CC=C4)C5=CC=CC=C5", "cid": 42408, "name": "Compound_42408", "mw": 352.48 }, { "smiles": "C1=C(NC(=N1)Cl)[N+](=O)[O-]", "cid": 42409, "name": "Compound_42409", "mw": 147.52 }, { "smiles": "C1CCC2=C(C1)C=CC(=C2)N3CCN(CC3)CCCC(=O)C4=CC=C(C=C4)F", "cid": 42412, "name": "Compound_42412", "mw": 380.51 }, { "smiles": "COC1=C(C=C2C(=C1)C=C[NH+]=C2CC3=CC=CC=C3)OC.CS(=O)(=O)[O-]", "cid": 42413, "name": "Compound_42413", "mw": 375.45 }, { "smiles": "COC1=C(C=C2C(=C1)C=CN=C2CC3=CC=CC=C3)OC", "cid": 42414, "name": "Compound_42414", "mw": 279.34 }, { "smiles": "COC1=C(C=C(C=C1)CC2=[NH+]CCC3=CC(=C(C=C32)OC)OC)OC.[Br-]", "cid": 42415, "name": "Compound_42415", "mw": 422.32 }, { "smiles": "COC1=C(C=C2C=[NH+]C(CC2=C1)CC3=CC=CC=C3)OC.[Br-]", "cid": 42416, "name": "Compound_42416", "mw": 362.27 }, { "smiles": "COC1=C(C=C2C=NC(CC2=C1)CC3=CC=CC=C3)OC", "cid": 42417, "name": "Compound_42417", "mw": 281.36 }, { "smiles": "COC1=C(C=C2C[NH2+]C(CC2=C1)CC3=CC=CC=C3)OC.[Br-]", "cid": 42418, "name": "Compound_42418", "mw": 364.28 }, { "smiles": "COC1=C(C=C2CNC(CC2=C1)CC3=CC=CC=C3)OC", "cid": 42419, "name": "Compound_42419", "mw": 283.37 }, { "smiles": "COC1=C(C=C2C=[NH+]C(CC2=C1)CC3=CC=CC=C3Cl)OC.[Br-]", "cid": 42420, "name": "Compound_42420", "mw": 396.71 }, { "smiles": "COC1=C(C=C2C=NC(CC2=C1)CC3=CC=CC=C3Cl)OC", "cid": 42421, "name": "Compound_42421", "mw": 315.8 }, { "smiles": "COC1=C(C=C2C=[NH+]C(CC2=C1)CC3=CC=C(C=C3)Cl)OC.[Br-]", "cid": 42422, "name": "Compound_42422", "mw": 396.71 }, { "smiles": "COC1=C(C=C2C=NC(CC2=C1)CC3=CC=C(C=C3)Cl)OC", "cid": 42423, "name": "Compound_42423", "mw": 315.8 }, { "smiles": "COC1=C(C=C(C=C1)CC2CC3=CC(=C(C=C3C=[NH+]2)OC)OC)OC.[Br-]", "cid": 42424, "name": "Compound_42424", "mw": 422.32 }, { "smiles": "CC1=[NH+]C(CC2=CC(=C(C=C12)OC)OC)CC3=CC=CC=C3Cl.[Br-]", "cid": 42425, "name": "Compound_42425", "mw": 410.74 }, { "smiles": "CC1=NC(CC2=CC(=C(C=C12)OC)OC)CC3=CC=CC=C3Cl", "cid": 42426, "name": "Compound_42426", "mw": 329.83 }, { "smiles": "C1C(=CC2=C(O1)C=CC(=C2)Br)C=O", "cid": 42427, "name": "Compound_42427", "mw": 239.07 }, { "smiles": "COC1=CC=CC2=C1OCC(=C2)C=O", "cid": 42428, "name": "Compound_42428", "mw": 190.2 }, { "smiles": "COC1=CC2=C(C=C1)C=C(CO2)C=O", "cid": 42429, "name": "Compound_42429", "mw": 190.2 }, { "smiles": "COC1=CC2=C(C=C1)OCC(=C2)C=O", "cid": 42430, "name": "Compound_42430", "mw": 190.2 }, { "smiles": "CC1C(=CC2=CC=CC=C2O1)C=O", "cid": 42431, "name": "Compound_42431", "mw": 174.2 }, { "smiles": "CC1C(=CC2=C(O1)C(=CC=C2)OC)C=O", "cid": 42432, "name": "Compound_42432", "mw": 204.22 }, { "smiles": "CC(=O)C1=CC2=C(C(=CC=C2)OC)OC1", "cid": 42433, "name": "Compound_42433", "mw": 204.22 }, { "smiles": "CC(=O)C1=CC2=C(C=C(C=C2)OC)OC1", "cid": 42434, "name": "Compound_42434", "mw": 204.22 }, { "smiles": "CC(=O)C1=CC2=C(C=CC(=C2)OC)OC1", "cid": 42435, "name": "Compound_42435", "mw": 204.22 }, { "smiles": "CC(=O)C1=CC2=C(C=CC=C2OC)OC1", "cid": 42436, "name": "Compound_42436", "mw": 204.22 }, { "smiles": "CCOC(=O)C1=CC2=C(C=CC(=C2)OC)OC1C", "cid": 42437, "name": "Compound_42437", "mw": 248.28 }, { "smiles": "C1C(=CC2=CC=CC=C2O1)C#N", "cid": 42438, "name": "Compound_42438", "mw": 157.17 }, { "smiles": "C1C(=CC2=C(O1)C=CC(=C2)Br)C#N", "cid": 42439, "name": "Compound_42439", "mw": 236.07 }, { "smiles": "COC1=CC2=C(C=C1)OCC(=C2)C#N", "cid": 42440, "name": "Compound_42440", "mw": 187.2 }, { "smiles": "COC1=CC=CC2=C1C=C(CO2)C#N", "cid": 42441, "name": "Compound_42441", "mw": 187.2 }, { "smiles": "CC1C(=CC2=CC=CC=C2O1)C#N", "cid": 42442, "name": "Compound_42442", "mw": 171.2 }, { "smiles": "CC1C(=CC2=C(O1)C(=CC=C2)OC)C#N", "cid": 42443, "name": "Compound_42443", "mw": 201.22 }, { "smiles": "CC1C(=CC2=C(O1)C=CC(=C2)OC)C#N", "cid": 42444, "name": "Compound_42444", "mw": 201.22 }, { "smiles": "CC1C(=CC2=C(O1)C=CC=C2OC)C#N", "cid": 42445, "name": "Compound_42445", "mw": 201.22 }, { "smiles": "CC1C(=CC2=C(O1)C=CC(=C2)Br)[N+](=O)[O-]", "cid": 42446, "name": "Compound_42446", "mw": 270.08 }, { "smiles": "CC1C(=CC2=C(O1)C(=CC=C2)OC)[N+](=O)[O-]", "cid": 42447, "name": "Compound_42447", "mw": 221.21 }, { "smiles": "CC1C(=CC2=C(O1)C=CC(=C2)OC)[N+](=O)[O-]", "cid": 42448, "name": "Compound_42448", "mw": 221.21 }, { "smiles": "CC1C(=CC2=C(O1)C=C(C(=C2)C)C)[N+](=O)[O-]", "cid": 42449, "name": "Compound_42449", "mw": 219.24 }, { "smiles": "C1=CC=C(C=C1)C2C(=CC3=CC=CC=C3O2)[N+](=O)[O-]", "cid": 42450, "name": "Compound_42450", "mw": 253.26 }, { "smiles": "C1=CC=C(C=C1)C2C(=CC3=C(O2)C=CC(=C3)Cl)[N+](=O)[O-]", "cid": 42451, "name": "Compound_42451", "mw": 287.7 }, { "smiles": "C1=CC=C(C=C1)C2C(=CC3=C(O2)C=CC(=C3)Br)[N+](=O)[O-]", "cid": 42452, "name": "Compound_42452", "mw": 332.15 }, { "smiles": "COC1=CC=CC2=C1OC(C(=C2)[N+](=O)[O-])C3=CC=CC=C3", "cid": 42453, "name": "Compound_42453", "mw": 283.28 }, { "smiles": "COC1=CC2=C(C=C1)OC(C(=C2)[N+](=O)[O-])C3=CC=CC=C3", "cid": 42454, "name": "Compound_42454", "mw": 283.28 }, { "smiles": "COC1=CC(=CC2=C1OC(C(=C2)[N+](=O)[O-])C3=CC=CC=C3)Br", "cid": 42455, "name": "Compound_42455", "mw": 362.18 }, { "smiles": "COC1=CC=CC=C1C2C(=CC3=C(O2)C=CC(=C3)Br)[N+](=O)[O-]", "cid": 42456, "name": "Compound_42456", "mw": 362.18 }, { "smiles": "COC1=CC=C(C=C1)C2C(=CC3=C(O2)C(=CC(=C3)Br)OC)[N+](=O)[O-]", "cid": 42457, "name": "Compound_42457", "mw": 392.21 }, { "smiles": "COC1=CC2=C(C=C1)OC(C(=C2)[N+](=O)[O-])C3=CC=CC=C3Cl", "cid": 42458, "name": "Compound_42458", "mw": 317.73 }, { "smiles": "C1=CC(=CC=C1C2C(=CC3=C(O2)C=CC(=C3)Br)[N+](=O)[O-])Cl", "cid": 42459, "name": "Compound_42459", "mw": 366.6 }, { "smiles": "COC1=CC=CC2=C1OC(C(=C2)[N+](=O)[O-])C3=CC=C(C=C3)Cl", "cid": 42460, "name": "Compound_42460", "mw": 317.73 }, { "smiles": "COC1=CC2=C(C=C1)OC(C(=C2)[N+](=O)[O-])C3=CC=C(C=C3)Cl", "cid": 42461, "name": "Compound_42461", "mw": 317.73 }, { "smiles": "COC1=CC(=CC2=C1OC(C(=C2)[N+](=O)[O-])C3=CC=C(C=C3)Cl)Br", "cid": 42462, "name": "Compound_42462", "mw": 396.62 }, { "smiles": "CC1(C(=CC2=CC=CC=C2O1)[N+](=O)[O-])C", "cid": 42463, "name": "Compound_42463", "mw": 205.21 }, { "smiles": "CC1(C(=CC2=C(O1)C=CC(=C2)OC)[N+](=O)[O-])C", "cid": 42464, "name": "Compound_42464", "mw": 235.24 }, { "smiles": "C1C(=CC2=C(O1)C=CC(=C2)Cl)C=O", "cid": 42465, "name": "Compound_42465", "mw": 194.62 }, { "smiles": "C[N+]1(CCC2=CC(=C(C=C2C1)O)O)C.[I-]", "cid": 42466, "name": "Compound_42466", "mw": 321.16 }, { "smiles": "CC[NH+]1CCCC(C1)OC(=S)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 42468, "name": "Compound_42468", "mw": 375.97 }, { "smiles": "CCN1CCCC(C1)OC(=S)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 42469, "name": "Compound_42469", "mw": 339.5 }, { "smiles": "CCN(CCCC(=O)C1CCCCC1)C(C)CC2=CC=C(C=C2)OC", "cid": 42470, "name": "Compound_42470", "mw": 345.53 }, { "smiles": "CC[NH+](CCCC(=O)C1CCCCC1)C(C)CC2=CC=C(C=C2)OC.[Cl-]", "cid": 42471, "name": "Compound_42471", "mw": 381.99 }, { "smiles": "CCCC(C)C1(C(=O)NC(=O)N(C1=O)C)CC", "cid": 42472, "name": "Compound_42472", "mw": 240.3 }, { "smiles": "CCCC(C)C1(C(=O)NC(=O)N(C1=O)CC)CC", "cid": 42473, "name": "Compound_42473", "mw": 254.33 }, { "smiles": "CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5CC([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", "cid": 42474, "name": "Compound_42474", "mw": 811.88 }, { "smiles": "CCCCC[C@@H](C=C[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)CC=CCCCC(=O)O)O", "cid": 42475, "name": "Compound_42475", "mw": 352.47 }, { "smiles": "CCCCC=NN(C)C=O", "cid": 42476, "name": "Compound_42476", "mw": 142.2 }, { "smiles": "CC(C)CC=NN(C)C=O", "cid": 42477, "name": "Compound_42477", "mw": 142.2 }, { "smiles": "CCCCCC=NN(C)C=O", "cid": 42478, "name": "Compound_42478", "mw": 156.23 }, { "smiles": "CC(=O)NC(CSC(C(Cl)Br)(F)F)C(=O)O", "cid": 42479, "name": "Compound_42479", "mw": 340.57 }, { "smiles": "CC1=CC=CC=C1N=NC2=CC(=C(C=C2)O)C", "cid": 42480, "name": "Compound_42480", "mw": 226.28 }, { "smiles": "CCN(C)[C@H]1CCN(C1)[C@H]2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl", "cid": 42481, "name": "Compound_42481", "mw": 372.97 }, { "smiles": "CCN(C)C1CCN(C1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl", "cid": 42483, "name": "Compound_42483", "mw": 372.97 }, { "smiles": "C1CSC(N1)C(=O)[O-].C(CC(C(=O)O)N)C[NH+]=C(N)N", "cid": 42485, "name": "Compound_42485", "mw": 307.38 }, { "smiles": "C1CSC(N1)C(=O)O", "cid": 42486, "name": "Compound_42486", "mw": 133.17 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C=C", "cid": 42487, "name": "Compound_42487", "mw": 289.38 }, { "smiles": "COC1=CC(=C(C=C1C(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3)Cl)NC(=O)C(F)(F)F.[Cl-]", "cid": 42489, "name": "Compound_42489", "mw": 506.35 }, { "smiles": "COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)NC(=O)C(F)(F)F", "cid": 42490, "name": "Compound_42490", "mw": 469.89 }, { "smiles": "COC1=CC(=C(C=C1C(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3)Cl)NC(=O)CCl.[Cl-]", "cid": 42491, "name": "Compound_42491", "mw": 486.83 }, { "smiles": "COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)NC(=O)CCl", "cid": 42492, "name": "Compound_42492", "mw": 450.37 }, { "smiles": "COC1=C(C=C(C=C1)Cl)C(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3.[Cl-]", "cid": 42493, "name": "Compound_42493", "mw": 395.33 }, { "smiles": "COC1=C(C=C(C=C1)Cl)C(=O)NC2CCN(CC2)CC3=CC=CC=C3", "cid": 42494, "name": "Compound_42494", "mw": 358.87 }, { "smiles": "COC1=C(C=CC(=C1)[NH3+])C(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3.[Cl-].[Cl-]", "cid": 42495, "name": "Compound_42495", "mw": 412.36 }, { "smiles": "COC1=C(C=CC(=C1)N)C(=O)NC2CCN(CC2)CC3=CC=CC=C3", "cid": 42496, "name": "Compound_42496", "mw": 339.44 }, { "smiles": "CNC(=O)NC1=CC(=C(C=C1)C(=O)N(CC2=CC=CC=C2)C3CC[NH2+]CC3)OC.[Cl-]", "cid": 42497, "name": "Compound_42497", "mw": 432.95 }, { "smiles": "CNC(=O)NC1=CC(=C(C=C1)C(=O)N(CC2=CC=CC=C2)C3CCNCC3)OC", "cid": 42498, "name": "Compound_42498", "mw": 396.49 }, { "smiles": "COC1=CC(=C(C=C1C(=O)NC2CCNCC2)Cl)N", "cid": 42499, "name": "Compound_42499", "mw": 283.76 }, { "smiles": "COC1=CC(=C(C=C1C(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3)Cl)N.C(C(C(=O)[O-])O)C(=O)O", "cid": 42503, "name": "Compound_42503", "mw": 507.97 }, { "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2", "cid": 42504, "name": "Compound_42504", "mw": 301.34 }, { "smiles": "CC[NH+](CC)CCN(CC[NH+](CC)CC)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3.[Cl-].[Cl-]", "cid": 42505, "name": "Compound_42505", "mw": 479.54 }, { "smiles": "CCN(CC)CCN(CCN(CC)CC)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3", "cid": 42506, "name": "Compound_42506", "mw": 406.62 }, { "smiles": "C[NH+](C)CCCN(C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3.[Cl-]", "cid": 42507, "name": "Compound_42507", "mw": 343.9 }, { "smiles": "CN(C)CCCN(C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3", "cid": 42508, "name": "Compound_42508", "mw": 307.44 }, { "smiles": "C[NH+](C)CCN(C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3.[Cl-]", "cid": 42509, "name": "Compound_42509", "mw": 329.88 }, { "smiles": "CN(C)CCN(C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3", "cid": 42510, "name": "Compound_42510", "mw": 293.41 }, { "smiles": "CC[NH+](CC)CCN(C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3.[Cl-]", "cid": 42511, "name": "Compound_42511", "mw": 357.93 }, { "smiles": "CCN(CC)CCN(C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3", "cid": 42512, "name": "Compound_42512", "mw": 321.47 }, { "smiles": "C[NH+](C)CCCN(C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.[Cl-]", "cid": 42513, "name": "Compound_42513", "mw": 378.35 }, { "smiles": "CN(C)CCCN(C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", "cid": 42514, "name": "Compound_42514", "mw": 341.89 }, { "smiles": "C[NH+](C)CCCN(C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl.[Cl-]", "cid": 42515, "name": "Compound_42515", "mw": 412.79 }, { "smiles": "CN(C)CCCN(C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl", "cid": 42516, "name": "Compound_42516", "mw": 376.33 }, { "smiles": "CC[NH+](CC)CCN(C)N1C=C(C2=C1C=CC(=C2)F)C3=CC=CC=C3.[Cl-]", "cid": 42517, "name": "Compound_42517", "mw": 375.92 }, { "smiles": "CCN(CC)CCN(C)N1C=C(C2=C1C=CC(=C2)F)C3=CC=CC=C3", "cid": 42518, "name": "Compound_42518", "mw": 339.46 }, { "smiles": "C[NH+](C)CCCN(CCC[NH+](C)C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.[Cl-].[Cl-]", "cid": 42519, "name": "Compound_42519", "mw": 485.93 }, { "smiles": "CN(C)CCCN(CCCN(C)C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", "cid": 42520, "name": "Compound_42520", "mw": 413.01 }, { "smiles": "C[NH+](C)CCN(CC[NH+](C)C)N1C=C(C2=C1C=CC(=C2)F)C3=CC=CC=C3.[Cl-].[Cl-]", "cid": 42521, "name": "Compound_42521", "mw": 441.42 }, { "smiles": "CN(C)CCN(CCN(C)C)N1C=C(C2=C1C=CC(=C2)F)C3=CC=CC=C3", "cid": 42522, "name": "Compound_42522", "mw": 368.5 }, { "smiles": "CC[NH+](CC)CCN(CC[NH+](CC)CC)N1C=C(C2=C1C=CC(=C2)Br)C3=CC=CC=C3.[Cl-].[Cl-]", "cid": 42523, "name": "Compound_42523", "mw": 558.44 }, { "smiles": "CCN(CC)CCN(CCN(CC)CC)N1C=C(C2=C1C=CC(=C2)Br)C3=CC=CC=C3", "cid": 42524, "name": "Compound_42524", "mw": 485.51 }, { "smiles": "CC1=CC2=C(C=C1)N(C=C2C3=CC=CC=C3)N(CC[NH+](C)C)CC[NH+](C)C.[Cl-].[Cl-]", "cid": 42525, "name": "Compound_42525", "mw": 437.46 }, { "smiles": "CC1=CC2=C(C=C1)N(C=C2C3=CC=CC=C3)N(CCN(C)C)CCN(C)C", "cid": 42526, "name": "Compound_42526", "mw": 364.54 }, { "smiles": "C[NH+](C)CCN(CC[NH+](C)C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl.[Cl-].[Cl-]", "cid": 42527, "name": "Compound_42527", "mw": 492.32 }, { "smiles": "CN(C)CCN(CCN(C)C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl", "cid": 42528, "name": "Compound_42528", "mw": 419.4 }, { "smiles": "C[NH+](C)CCCN(CCC[NH+](C)C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl.[Cl-].[Cl-]", "cid": 42529, "name": "Compound_42529", "mw": 520.38 }, { "smiles": "CN(C)CCCN(CCCN(C)C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl", "cid": 42530, "name": "Compound_42530", "mw": 447.45 }, { "smiles": "C[NH+](C)CCN(CC[NH+](C)C)N1C=C(C2=C1C=CC(=C2)F)C3=CC=C(C=C3)Cl.[Cl-].[Cl-]", "cid": 42531, "name": "Compound_42531", "mw": 475.87 }, { "smiles": "CN(C)CCN(CCN(C)C)N1C=C(C2=C1C=CC(=C2)F)C3=CC=C(C=C3)Cl", "cid": 42532, "name": "Compound_42532", "mw": 402.95 }, { "smiles": "CC[NH+](CC)CCN(CC[NH+](CC)CC)N1C=C(C2=C1C=CC(=C2)F)C3=CC=C(C=C3)Cl.[Cl-].[Cl-]", "cid": 42533, "name": "Compound_42533", "mw": 531.98 }, { "smiles": "CCN(CC)CCN(CCN(CC)CC)N1C=C(C2=C1C=CC(=C2)F)C3=CC=C(C=C3)Cl", "cid": 42534, "name": "Compound_42534", "mw": 459.05 }, { "smiles": "C[NH+](C)CCCN(CCC[NH+](C)C)N1C=C(C2=C1C=CC(=C2)F)C3=CC=C(C=C3)Cl.[Cl-].[Cl-]", "cid": 42535, "name": "Compound_42535", "mw": 503.92 }, { "smiles": "CN(C)CCCN(CCCN(C)C)N1C=C(C2=C1C=CC(=C2)F)C3=CC=C(C=C3)Cl", "cid": 42536, "name": "Compound_42536", "mw": 431.0 }, { "smiles": "CSC1=NC2=CC=CC=C2N1C3CCN(CC3)CCCC(=O)C4=CC=C(C=C4)F", "cid": 42537, "name": "Compound_42537", "mw": 411.55 }, { "smiles": "CCCCC=CC(C)O", "cid": 42538, "name": "Compound_42538", "mw": 128.21 }, { "smiles": "C1CC2=CC3=CC=CC=C3C4=C2C5=C(C=CC=C51)C=C4", "cid": 42539, "name": "Compound_42539", "mw": 254.33 }, { "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=CC(=C(C(=C3O2)Cl)Cl)Cl", "cid": 42540, "name": "Compound_42540", "mw": 390.86 }, { "smiles": "CN(C)CCO[Si](C)(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 42541, "name": "Compound_42541", "mw": 285.46 }, { "smiles": "CC[NH+](CC)CCN(CC[NH+](CC)CC)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl.[Cl-].[Cl-]", "cid": 42543, "name": "Compound_42543", "mw": 548.43 }, { "smiles": "CCN(CC)CCN(CCN(CC)CC)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl", "cid": 42544, "name": "Compound_42544", "mw": 475.51 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)[NH3+].[Cl-]", "cid": 42545, "name": "Compound_42545", "mw": 229.75 }, { "smiles": "COC(=O)C1=CC=CC=C1S(=O)(=O)N", "cid": 42546, "name": "Compound_42546", "mw": 215.23 }, { "smiles": "C1=CC=C(C=C1)CC(=O)NC(=O)C=CC(=O)N", "cid": 42547, "name": "Compound_42547", "mw": 232.24 }, { "smiles": "CCN(CC)CCCCCCNC1=CC(=CC2=C(C=CN=C12)C)OC", "cid": 42548, "name": "Compound_42548", "mw": 343.52 }, { "smiles": "CCCCCCCCC(=O)CCCC", "cid": 42549, "name": "Compound_42549", "mw": 198.35 }, { "smiles": "CC(=CCCC(=CCCC(=CCN(C)CC1=CC2=C(C=C1)OCO2)C)C)C", "cid": 42550, "name": "Compound_42550", "mw": 369.55 }, { "smiles": "CC1=NN=C(O1)C(CCN2CC3CCC2CC3)(C4=CC=CC=C4)C5=CC=CC=C5", "cid": 42551, "name": "Compound_42551", "mw": 387.53 }, { "smiles": "CC1=CC=CC=C1C(C2C[NH+]3CCC2CC3)(C4=CC=CC=C4C)O.[Cl-]", "cid": 42552, "name": "Compound_42552", "mw": 357.92 }, { "smiles": "CC1=CC=CC=C1C(C2CN3CCC2CC3)(C4=CC=CC=C4C)O", "cid": 42553, "name": "Compound_42553", "mw": 321.46 }, { "smiles": "C1=CC(=C(C2=C(C=C(C=C21)S(=O)(=O)O)O)N=NC3=C(C=C(C=C3)Cl)C(F)(F)F)N", "cid": 42555, "name": "Compound_42555", "mw": 445.81 }, { "smiles": "CCCCCCCCCCOC(=O)C[N+](CC)(CC)CC=C(C)CC1=CC=CC=C1.[Cl-]", "cid": 42556, "name": "Compound_42556", "mw": 452.12 }, { "smiles": "C(F)(F)(Cl)Cl.C(F)(Cl)(Cl)Cl", "cid": 42558, "name": "Compound_42558", "mw": 258.28 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", "cid": 42559, "name": "Compound_42559", "mw": 498.67 }, { "smiles": "C1=CC(=C(C=C1C(C(=O)O)N)O)C=O", "cid": 42560, "name": "Compound_42560", "mw": 195.17 }, { "smiles": "CCN(CC)CCOC1=C2C(=CC3=C1C(C(CO3)(C)C)O)C=CC(=O)O2.O", "cid": 42561, "name": "Compound_42561", "mw": 379.45 }, { "smiles": "CCN(CC)CCOC1=C2C(=CC3=C1C(C(CO3)(C)C)O)C=CC(=O)O2", "cid": 42562, "name": "Compound_42562", "mw": 361.44 }, { "smiles": "C1=C(C=C(N=C1Cl)Cl)C(=O)NN", "cid": 42563, "name": "Compound_42563", "mw": 206.03 }, { "smiles": "CN(C(=O)C1=CC(=NC(=C1)Cl)Cl)N", "cid": 42564, "name": "Compound_42564", "mw": 220.06 }, { "smiles": "CCCCOC1=CC(=CC(=N1)OCCCC)C(=O)NN", "cid": 42565, "name": "Compound_42565", "mw": 281.36 }, { "smiles": "CCCCOC1=CC(=CC(=N1)OCCCC)C(=O)N(C)N", "cid": 42566, "name": "Compound_42566", "mw": 295.38 }, { "smiles": "CCCCOC1=CC(=CC(=N1)OCCCC)C(=O)N(C)NC", "cid": 42567, "name": "Compound_42567", "mw": 309.41 }, { "smiles": "CCCCOC1=CC(=CC(=N1)OCCCC)C(=O)N[NH+](C)C.[Cl-]", "cid": 42568, "name": "Compound_42568", "mw": 345.87 }, { "smiles": "CCCCOC1=CC(=CC(=N1)OCCCC)C(=O)NN(C)C", "cid": 42569, "name": "Compound_42569", "mw": 309.41 }, { "smiles": "CCCCOC1=CC(=CC(=N1)OCCCC)C(=O)N[NH2+]C.[Cl-]", "cid": 42570, "name": "Compound_42570", "mw": 331.84 }, { "smiles": "CCCCOC1=CC(=CC(=N1)OCCCC)C(=O)NNC", "cid": 42571, "name": "Compound_42571", "mw": 295.38 }, { "smiles": "C1=C(C=C(N=C1Cl)Cl)C(=O)NO", "cid": 42572, "name": "Compound_42572", "mw": 207.02 }, { "smiles": "CCCCOC1=CC(=CC(=N1)OCCCC)C(=O)NO", "cid": 42573, "name": "Compound_42573", "mw": 282.34 }, { "smiles": "CC1=CC(=C(C=C1NC(=O)C2=C(C(=CC(=C2)I)I)O)Cl)C(C#N)C3=CC=C(C=C3)Cl", "cid": 42574, "name": "Compound_42574", "mw": 663.08 }, { "smiles": "C1C2=C(CC3=C1C4=CC=CC=C4C=C3)C5=CC=CC=C5C=C2", "cid": 42575, "name": "Compound_42575", "mw": 280.37 }, { "smiles": "C[C@]12CCC[C@@](C1CC[C@@]34C2CC[C@@](C3)(C(=C)C4)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O", "cid": 42576, "name": "Compound_42576", "mw": 804.88 }, { "smiles": "CCCCCCCCCCCCC(C[N+](C)(C)NC(=O)C)[O-]", "cid": 42577, "name": "Compound_42577", "mw": 314.51 }, { "smiles": "CCCCCCCCCCCCCCCCC(C[N+](C)(C)NC(=O)C)[O-]", "cid": 42579, "name": "Compound_42579", "mw": 370.62 }, { "smiles": "CCCCCCCCCCCCC(C[N+](C)(C)NC(=O)C(=C)C)[O-]", "cid": 42581, "name": "Compound_42581", "mw": 340.55 }, { "smiles": "C1CN2C(=CN=C2C3=NC=CN31)[N+](=O)[O-]", "cid": 42583, "name": "Compound_42583", "mw": 205.18 }, { "smiles": "C1CN2C=CN=C2C3=NC=C(N3C1)[N+](=O)[O-]", "cid": 42584, "name": "Compound_42584", "mw": 219.2 }, { "smiles": "CC(=O)OC1CCN2C(=CN=C2C3=NC=CN13)[N+](=O)[O-]", "cid": 42585, "name": "Compound_42585", "mw": 277.24 }, { "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC", "cid": 42586, "name": "Compound_42586", "mw": 279.34 }, { "smiles": "CCOC(=O)CN1C(=C(C2=C1C=CC(=C2)OC)CC(=O)OC(C)(C)C)C", "cid": 42587, "name": "Compound_42587", "mw": 361.44 }, { "smiles": "CC1=C(C2=C(N1CC(=O)NO)C=CC(=C2)OC)CC(=O)OC(C)(C)C", "cid": 42588, "name": "Compound_42588", "mw": 348.4 }, { "smiles": "CCOC(=O)C(C(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C)C(=O)OCC", "cid": 42589, "name": "Compound_42589", "mw": 499.95 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)C(C(=O)OC)C(=O)OC", "cid": 42590, "name": "Compound_42590", "mw": 471.89 }, { "smiles": "CCOC(=O)C(C(=O)C)C(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C", "cid": 42591, "name": "Compound_42591", "mw": 469.92 }, { "smiles": "CCOC(=O)C(C#N)C(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C", "cid": 42592, "name": "Compound_42592", "mw": 452.89 }, { "smiles": "CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O.Cl", "cid": 42593, "name": "Compound_42593", "mw": 533.96 }, { "smiles": "CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O", "cid": 42594, "name": "Compound_42594", "mw": 497.5 }, { "smiles": "CC(C1CC2CCC1C2)NN", "cid": 42595, "name": "Compound_42595", "mw": 154.26 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]", "cid": 42596, "name": "Compound_42596", "mw": 298.21 }, { "smiles": "CCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", "cid": 42597, "name": "Compound_42597", "mw": 422.36 }, { "smiles": "C1C(C(C(C1O)C=CC(CCC2=CC=CC=C2)O)CC=CCCCC(=O)O)O", "cid": 42599, "name": "Compound_42599", "mw": 388.5 }, { "smiles": "C(C[SeH])N=C(N)N", "cid": 42600, "name": "Compound_42600", "mw": 166.09 }, { "smiles": "CC(C1=CC2=C(C(=C1)Cl)OC(C2)(C)C)C(=O)O", "cid": 42601, "name": "Compound_42601", "mw": 254.71 }, { "smiles": "C1CC2CC(C1)C[NH2+]C2.[Br-]", "cid": 42602, "name": "Compound_42602", "mw": 206.13 }, { "smiles": "C1CC2CC(C1)CNC2", "cid": 42603, "name": "Compound_42603", "mw": 125.22 }, { "smiles": "CC[NH+](CCCl)CC1=CC=CC=C1C.[Cl-]", "cid": 42604, "name": "Compound_42604", "mw": 248.2 }, { "smiles": "CC(N1C=CC2=CC=CC=C21)OCC#C", "cid": 42605, "name": "Compound_42605", "mw": 199.25 }, { "smiles": "COC1=CC=CC=C1NC(=O)CC2=CNC3=CC=CC=C32", "cid": 42606, "name": "Compound_42606", "mw": 280.33 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)CC2=CNC3=CC=CC=C32", "cid": 42607, "name": "Compound_42607", "mw": 294.35 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CC(=O)NC3=CC=CC=C3C(=O)O", "cid": 42608, "name": "Compound_42608", "mw": 294.31 }, { "smiles": "CN(C)C(=O)OC=C", "cid": 42609, "name": "Compound_42609", "mw": 115.13 }, { "smiles": "CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)CSC5=CC=CC=N5", "cid": 42610, "name": "Compound_42610", "mw": 347.49 }, { "smiles": "CN(C)CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4.CS(=O)(=O)O", "cid": 42611, "name": "Compound_42611", "mw": 447.95 }, { "smiles": "CC(C)NC1=CC(=O)C2=CC=CC=C2C1=O", "cid": 42612, "name": "Compound_42612", "mw": 215.25 }, { "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)N=CC=C3", "cid": 42613, "name": "Compound_42613", "mw": 181.19 }, { "smiles": "CCNC(=O)NC(=O)C(=NOC)C#N", "cid": 42614, "name": "Compound_42614", "mw": 198.18 }, { "smiles": "CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6", "cid": 42615, "name": "Compound_42615", "mw": 1239.45 }, { "smiles": "CCOC(=O)NC1=C(C(=O)C(=C(C1=O)N2CC2)NC(=O)OCC)N3CC3", "cid": 42616, "name": "Compound_42616", "mw": 364.36 }, { "smiles": "C1[C@@H]2N(C1=O)[C@H](C(=CCO)O2)C(=O)O", "cid": 42617, "name": "Compound_42617", "mw": 199.16 }, { "smiles": "CCCCC(C)(C)C1CCC2C1(CCC3C2C4(CCC(CC4=CC3)OC(=O)C5=CC=CC=C5)C)C", "cid": 42618, "name": "Compound_42618", "mw": 476.75 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NN2C)C)C(=O)C3=C(C=C(C=C3)Cl)Cl", "cid": 42619, "name": "Compound_42619", "mw": 439.32 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@H]([C@@H](C=C5)O)O)C=C2", "cid": 42620, "name": "Compound_42620", "mw": 286.33 }, { "smiles": "C1CSC(=C(O1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 42621, "name": "Compound_42621", "mw": 254.35 }, { "smiles": "COC1=C(C=CC(=C1)C=C(C#N)[N+](=O)[O-])O", "cid": 42622, "name": "Compound_42622", "mw": 220.18 }, { "smiles": "COC1=CC=C(C=C1)C2=CN=C(N2)NC(=O)OC", "cid": 42623, "name": "Compound_42623", "mw": 247.25 }, { "smiles": "COC(=O)NCN(CCCl)CCCl", "cid": 42624, "name": "Compound_42624", "mw": 229.11 }, { "smiles": "CCOC(=O)NCN(CCCl)CCCl", "cid": 42625, "name": "Compound_42625", "mw": 243.13 }, { "smiles": "CC(C)OC(=O)NCN(CCCl)CCCl", "cid": 42626, "name": "Compound_42626", "mw": 257.16 }, { "smiles": "CC(C)COC(=O)NCN(CCCl)CCCl", "cid": 42627, "name": "Compound_42627", "mw": 271.19 }, { "smiles": "C1=CC=C(C=C1)COC(=O)NCN(CCCl)CCCl", "cid": 42628, "name": "Compound_42628", "mw": 305.2 }, { "smiles": "C1=CC=C(C=C1)OC(=O)NCN(CCCl)CCCl", "cid": 42629, "name": "Compound_42629", "mw": 291.18 }, { "smiles": "CCOC(=O)NCN1CCOCC1", "cid": 42630, "name": "Compound_42630", "mw": 188.23 }, { "smiles": "C([C@@H](C(=O)NN)N)S", "cid": 42631, "name": "Compound_42631", "mw": 135.19 }, { "smiles": "CC[NH+]1CC2(CCC(C34[C@@H]2[C@@H](C([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4C5(C6)OC)OC)O)O)OC)O)COC.[Cl-]", "cid": 42632, "name": "Compound_42632", "mw": 504.06 }, { "smiles": "CCN1CC2(CCC(C34[C@@H]2[C@@H](C([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4C5(C6)OC)OC)O)O)OC)O)COC", "cid": 42633, "name": "Compound_42633", "mw": 467.6 }, { "smiles": "CN1C2=CC=CC=C2C(=C1C(=O)O)C(C3=CC=CC=C3Cl)C4=C(N(C5=CC=CC=C54)C)C(=O)O", "cid": 42634, "name": "Compound_42634", "mw": 472.93 }, { "smiles": "C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])N(CCO)CCO", "cid": 42635, "name": "Compound_42635", "mw": 268.23 }, { "smiles": "CN1CCN(CC1)C2=CC=C(C3=NON=C23)[N+](=O)[O-]", "cid": 42636, "name": "Compound_42636", "mw": 263.26 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C3=NON=C23)SC4=CC=CC=[N+]4[O-]", "cid": 42637, "name": "Compound_42637", "mw": 399.45 }, { "smiles": "C1=C(C2=NON=C2C(=C1)[N+](CCO)(CCO)[O-])[N+](=O)[O-]", "cid": 42638, "name": "Compound_42638", "mw": 284.23 }, { "smiles": "C1CCN(CC1)C2=CC=C(C3=NO[N+](=C23)[O-])S(=O)(=O)C4=CC=CC=C4", "cid": 42639, "name": "Compound_42639", "mw": 359.41 }, { "smiles": "CN1CCN(CC1)C2=CC=C(C3=NO[N+](=C23)[O-])[N+](=O)[O-]", "cid": 42640, "name": "Compound_42640", "mw": 279.26 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C3=[N+](ON=C23)[O-])SC4=CC=CC=[N+]4[O-]", "cid": 42641, "name": "Compound_42641", "mw": 415.45 }, { "smiles": "CCC(C)C1=CC=CC=C1OC(=O)N(C)N=O", "cid": 42642, "name": "Compound_42642", "mw": 236.27 }, { "smiles": "CC(C)C1=CC=CC=C1OC(=O)N(C)N=O", "cid": 42643, "name": "Compound_42643", "mw": 222.24 }, { "smiles": "CC1=C(C=C(C=C1)OC(=O)N(C)N=O)C", "cid": 42644, "name": "Compound_42644", "mw": 208.22 }, { "smiles": "CC1=CC(=CC(=C1)OC(=O)N(C)N=O)C", "cid": 42645, "name": "Compound_42645", "mw": 208.22 }, { "smiles": "CC1=CC(=CC=C1)OC(=O)N(C)N=O", "cid": 42646, "name": "Compound_42646", "mw": 194.19 }, { "smiles": "C1=C(SC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC=O", "cid": 42647, "name": "Compound_42647", "mw": 255.28 }, { "smiles": "C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CS3)N(CCO)CCO", "cid": 42648, "name": "Compound_42648", "mw": 315.4 }, { "smiles": "C1=C(SC=C1[N+](=O)[O-])C2=CSC(=N2)NC=O", "cid": 42649, "name": "Compound_42649", "mw": 255.28 }, { "smiles": "CC(=O)NC1=NC(=CS1)C2=CC(=CS2)[N+](=O)[O-]", "cid": 42650, "name": "Compound_42650", "mw": 269.31 }, { "smiles": "C1=C(NC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC=O", "cid": 42651, "name": "Compound_42651", "mw": 238.23 }, { "smiles": "C1=C(NC=C1[N+](=O)[O-])C2=CSC(=N2)NC=O", "cid": 42652, "name": "Compound_42652", "mw": 238.23 }, { "smiles": "CC(=O)NC1=NC(=CS1)C2=CC(=CN2)[N+](=O)[O-]", "cid": 42653, "name": "Compound_42653", "mw": 252.25 }, { "smiles": "C1=C(N=C(S1)N)C2=CSC(=N2)N", "cid": 42654, "name": "Compound_42654", "mw": 198.28 }, { "smiles": "C1=C(N=CS1)NC(=O)CCC(=O)NC2=CSC=N2", "cid": 42655, "name": "Compound_42655", "mw": 282.35 }, { "smiles": "CN1CC[C@H]2CCCC([C@H]2C1)NC(=O)C3=CC=CC=C3", "cid": 42656, "name": "Compound_42656", "mw": 272.39 }, { "smiles": "CN1CC[C@H]2CCCC([C@H]2C1)NC(=O)C3=CC=CC=C3OC", "cid": 42657, "name": "Compound_42657", "mw": 302.42 }, { "smiles": "CN1CC[C@H]2CCCC([C@H]2C1)NC(=O)C3=CC=C(C=C3)OC", "cid": 42658, "name": "Compound_42658", "mw": 302.42 }, { "smiles": "CN1CC[C@H]2CCCC([C@H]2C1)NC(=O)C3=CC(=C(C=C3)OC)OC", "cid": 42659, "name": "Compound_42659", "mw": 332.44 }, { "smiles": "CN1CC[C@H]2CCCC([C@H]2C1)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 42660, "name": "Compound_42660", "mw": 362.47 }, { "smiles": "CN1CC[C@H]2CCCC([C@H]2C1)NC(=O)C3=CC=C(C=C3)Cl", "cid": 42661, "name": "Compound_42661", "mw": 306.84 }, { "smiles": "CN1CC[C@H]2CCCC([C@H]2C1)NC(=O)C3=CC(=C(C=C3)Cl)Cl", "cid": 42662, "name": "Compound_42662", "mw": 341.28 }, { "smiles": "CN(C)[C@H]1CCC2=CC=CC=C2[C@H]1OCC3=CC=CC=C3", "cid": 42663, "name": "Compound_42663", "mw": 281.4 }, { "smiles": "CN(C(=O)OC1=CC=CC=C1Cl)N=O", "cid": 42664, "name": "Compound_42664", "mw": 214.61 }, { "smiles": "CC1=C(C(=C(C(=C1Br)O)Br)C)Br", "cid": 42665, "name": "Compound_42665", "mw": 358.86 }, { "smiles": "CC1(CC(C(=O)O1)NC(=O)C2=CC=CC=C2)C", "cid": 42666, "name": "Compound_42666", "mw": 233.27 }, { "smiles": "C=C(CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2Cl)C(=O)O", "cid": 42667, "name": "Compound_42667", "mw": 300.74 }, { "smiles": "C1=CC(=C(C2=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl", "cid": 42668, "name": "Compound_42668", "mw": 390.86 }, { "smiles": "C1=C(C=C(C2=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl", "cid": 42669, "name": "Compound_42669", "mw": 390.86 }, { "smiles": "C1=CC(=C2C(=C1Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl", "cid": 42670, "name": "Compound_42670", "mw": 390.86 }, { "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=CC(=C3Cl)Cl)Cl", "cid": 42671, "name": "Compound_42671", "mw": 390.86 }, { "smiles": "C1=C(C2=C(C(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl", "cid": 42672, "name": "Compound_42672", "mw": 425.31 }, { "smiles": "COCCN(C1=CC=CC=C1)C(=O)CCl", "cid": 42673, "name": "Compound_42673", "mw": 227.69 }, { "smiles": "CCC1=CC2=C(C=C1C=O)C(CCC2(C)C)(C)C", "cid": 42674, "name": "Compound_42674", "mw": 244.38 }, { "smiles": "CCCCCC(CC(=O)CCC1CCC(C(C1)OC)O)O", "cid": 42675, "name": "Compound_42675", "mw": 300.44 }, { "smiles": "CCCC(C)[NH2+]CC[NH2+]C(C)CCC.[Br-].[Br-]", "cid": 42676, "name": "Compound_42676", "mw": 362.19 }, { "smiles": "CCCC(C)NCCNC(C)CCC", "cid": 42677, "name": "Compound_42677", "mw": 200.37 }, { "smiles": "CC1(C2CCC1(C(C2)O)CN(C)C)C", "cid": 42678, "name": "Compound_42678", "mw": 197.32 }, { "smiles": "CC1(C2CCC1(C(C2)O)CN3CCCC3)C", "cid": 42679, "name": "Compound_42679", "mw": 223.36 }, { "smiles": "CC1(C2CCC1(C(C2)O)CN3CCCCC3)C", "cid": 42680, "name": "Compound_42680", "mw": 237.39 }, { "smiles": "CC1(C2CCC1(C(C2)O)CN3CCC(CC3)C4=CC=CC=C4)C", "cid": 42681, "name": "Compound_42681", "mw": 313.48 }, { "smiles": "CC1(C2CCC1(C(=O)C2)CN(C)C)C", "cid": 42682, "name": "Compound_42682", "mw": 195.31 }, { "smiles": "CC1CC2=CC3=C(C=C2C[NH2+]1)OCO3.[Cl-]", "cid": 42683, "name": "Compound_42683", "mw": 227.69 }, { "smiles": "CC1CC2=CC3=C(C=C2CN1)OCO3", "cid": 42684, "name": "Compound_42684", "mw": 191.23 }, { "smiles": "CC(C)(CCC#N)C=NOC(=O)NC.[Cl-].[Cl-].[Zn+2]", "cid": 42685, "name": "Compound_42685", "mw": 333.53 }, { "smiles": "CC(C)(CCC#N)C=NOC(=O)NC", "cid": 42686, "name": "Compound_42686", "mw": 197.24 }, { "smiles": "C1=CC(=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)C(=O)O)N(CCCl)CCCl", "cid": 42687, "name": "Compound_42687", "mw": 417.31 }, { "smiles": "C1=CC(=C(C=C1C(=O)O)N(CCCl)CCCl)Br", "cid": 42688, "name": "Compound_42688", "mw": 341.03 }, { "smiles": "C1CC2=CCCN3C2=C(C1)C(=CC3)C=C(C#N)C#N", "cid": 42689, "name": "Compound_42689", "mw": 249.32 }, { "smiles": "CN(C)CC1=C(C=CC2=C1NC3=CC=CC=C3C2=O)OC", "cid": 42691, "name": "Compound_42691", "mw": 282.34 }, { "smiles": "CCN(CC)CC1=C(C=CC2=C1NC3=CC=CC=C3C2=O)OC", "cid": 42692, "name": "Compound_42692", "mw": 310.4 }, { "smiles": "COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3N2)CN4CCCC4", "cid": 42693, "name": "Compound_42693", "mw": 308.38 }, { "smiles": "COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3N2)CN4CCCCC4", "cid": 42694, "name": "Compound_42694", "mw": 322.41 }, { "smiles": "COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3N2)CN4CCOCC4", "cid": 42695, "name": "Compound_42695", "mw": 324.38 }, { "smiles": "C[NH+](C)CC1=C(C=CC(=C1)C(=O)C2=CC=CC=C2)OC.[Cl-]", "cid": 42696, "name": "Compound_42696", "mw": 305.81 }, { "smiles": "CN(C)CC1=C(C=CC(=C1)C(=O)C2=CC=CC=C2)OC", "cid": 42697, "name": "Compound_42697", "mw": 269.34 }, { "smiles": "CC[NH+](CC)CC1=C(C=CC(=C1)C(=O)C2=CC=CC=C2)OC.[Cl-]", "cid": 42698, "name": "Compound_42698", "mw": 333.86 }, { "smiles": "CCN(CC)CC1=C(C=CC(=C1)C(=O)C2=CC=CC=C2)OC", "cid": 42699, "name": "Compound_42699", "mw": 297.4 }, { "smiles": "COC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2)C[NH+]3CCCC3.[Cl-]", "cid": 42700, "name": "Compound_42700", "mw": 331.84 }, { "smiles": "COC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2)CN3CCCC3", "cid": 42701, "name": "Compound_42701", "mw": 295.38 }, { "smiles": "C.COC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2)C[NH+]3CCCCC3.[Cl-]", "cid": 42702, "name": "Compound_42702", "mw": 361.91 }, { "smiles": "COC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2)CN3CCCCC3", "cid": 42703, "name": "Compound_42703", "mw": 309.41 }, { "smiles": "COC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2)C[NH+]3CCOCC3.[Cl-]", "cid": 42704, "name": "Compound_42704", "mw": 347.84 }, { "smiles": "COC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2)CN3CCOCC3", "cid": 42705, "name": "Compound_42705", "mw": 311.38 }, { "smiles": "C[NH+](C)CC1=C(C=CC(=C1OC)C(=O)C2=CC=CC=C2)OC.[Cl-]", "cid": 42706, "name": "Compound_42706", "mw": 335.83 }, { "smiles": "CN(C)CC1=C(C=CC(=C1OC)C(=O)C2=CC=CC=C2)OC", "cid": 42707, "name": "Compound_42707", "mw": 299.37 }, { "smiles": "CC[NH+](CC)CC1=C(C=CC(=C1OC)C(=O)C2=CC=CC=C2)OC.[Cl-]", "cid": 42708, "name": "Compound_42708", "mw": 363.88 }, { "smiles": "CCN(CC)CC1=C(C=CC(=C1OC)C(=O)C2=CC=CC=C2)OC", "cid": 42709, "name": "Compound_42709", "mw": 327.42 }, { "smiles": "COC1=C(C(=C(C=C1)C(=O)C2=CC=CC=C2)OC)C[NH+]3CCCC3.[Cl-]", "cid": 42710, "name": "Compound_42710", "mw": 361.87 }, { "smiles": "COC1=C(C(=C(C=C1)C(=O)C2=CC=CC=C2)OC)CN3CCCC3", "cid": 42711, "name": "Compound_42711", "mw": 325.41 }, { "smiles": "COC1=C(C(=C(C=C1)C(=O)C2=CC=CC=C2)OC)C[NH+]3CCCCC3.[Cl-]", "cid": 42712, "name": "Compound_42712", "mw": 375.9 }, { "smiles": "COC1=C(C(=C(C=C1)C(=O)C2=CC=CC=C2)OC)CN3CCCCC3", "cid": 42713, "name": "Compound_42713", "mw": 339.44 }, { "smiles": "COC1=C(C(=C(C=C1)C(=O)C2=CC=CC=C2)OC)C[NH+]3CCOCC3.[Cl-]", "cid": 42714, "name": "Compound_42714", "mw": 377.87 }, { "smiles": "COC1=C(C(=C(C=C1)C(=O)C2=CC=CC=C2)OC)CN3CCOCC3", "cid": 42715, "name": "Compound_42715", "mw": 341.41 }, { "smiles": "CCCCN1CC2CC(C1)C[NH+](C2)C.[Br-]", "cid": 42716, "name": "Compound_42716", "mw": 277.25 }, { "smiles": "CCCCN1CC2CC(C1)CN(C2)C", "cid": 42717, "name": "Compound_42717", "mw": 196.34 }, { "smiles": "C1C(OCS1)CCl", "cid": 42718, "name": "Compound_42718", "mw": 138.62 }, { "smiles": "CC1CC(CC(C1)(C)C)OC(=O)COC2=CC=CC=C2Cl", "cid": 42719, "name": "Compound_42719", "mw": 310.82 }, { "smiles": "CC1CC(CC(C1)(C)C)OC(=O)COC2=CC=C(C=C2)F", "cid": 42720, "name": "Compound_42720", "mw": 294.37 }, { "smiles": "CC1CC(CC(C1)(C)C)OC(=O)COC2=CC=C(C=C2)I", "cid": 42721, "name": "Compound_42721", "mw": 402.27 }, { "smiles": "CC1=C2C=C[N+](=CC2=C(C3=C1NC4=C3C=C(C=C4)O)C)C.CC(=O)[O-]", "cid": 42722, "name": "Compound_42722", "mw": 336.39 }, { "smiles": "CC(=O)N[C@@H](CSCCCl)C(=O)O", "cid": 42724, "name": "Compound_42724", "mw": 225.7 }, { "smiles": "C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)N", "cid": 42725, "name": "Compound_42725", "mw": 227.27 }, { "smiles": "CC(C)(C)CC(=O)C=CC1=CC2=C(C=C1)OCO2", "cid": 42726, "name": "Compound_42726", "mw": 246.31 }, { "smiles": "CC(C)CCC(=O)C=CC1=CC2=C(C=C1)OCO2", "cid": 42727, "name": "Compound_42727", "mw": 246.31 }, { "smiles": "CCCC(C=CC1=CC2=C(C=C1)OCO2)O", "cid": 42728, "name": "Compound_42728", "mw": 220.27 }, { "smiles": "CC(C)CCC(C=CC1=CC2=C(C=C1)OCO2)O", "cid": 42729, "name": "Compound_42729", "mw": 248.32 }, { "smiles": "CC(C)(C)CC(C=CC1=CC2=C(C=C1)OCO2)O", "cid": 42730, "name": "Compound_42730", "mw": 248.32 }, { "smiles": "CC(C)CC(C=CC1=CC2=C(C=C1)OCO2)O", "cid": 42731, "name": "Compound_42731", "mw": 234.29 }, { "smiles": "CC(C)CCC(C=CC1=CC2=C(C=C1Cl)OCO2)O", "cid": 42732, "name": "Compound_42732", "mw": 282.77 }, { "smiles": "CCC(C(=O)NC1=C(C=CC=C1C)C)[NH+](CC)CC.[Cl-]", "cid": 42733, "name": "Compound_42733", "mw": 298.86 }, { "smiles": "CCC(C(=O)NC1=C(C=CC=C1C)C)N(CC)CC", "cid": 42734, "name": "Compound_42734", "mw": 262.4 }, { "smiles": "CCCCC(C(=O)NC1=C(C=CC=C1C)C)[NH+](CC)CC.[Cl-]", "cid": 42735, "name": "Compound_42735", "mw": 326.91 }, { "smiles": "CCCCC(C(=O)NC1=C(C=CC=C1C)C)N(CC)CC", "cid": 42736, "name": "Compound_42736", "mw": 290.45 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])O)Cl)Br", "cid": 42737, "name": "Compound_42737", "mw": 252.45 }, { "smiles": "CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O", "cid": 42738, "name": "Compound_42738", "mw": 460.52 }, { "smiles": "C[C@@H]1C[C@@H](NC2=CC=CC=C2N1)C", "cid": 42739, "name": "Compound_42739", "mw": 176.26 }, { "smiles": "[B-](F)(F)(F)F.C1COP2OCC[NH+]1CCO2", "cid": 42740, "name": "Compound_42740", "mw": 264.95 }, { "smiles": "C1COP2OCCN1CCO2", "cid": 42741, "name": "Compound_42741", "mw": 177.14 }, { "smiles": "CC1=CC2=C(C=C1C)C=C3C(=C2)C=CC4=CC=CC=C43", "cid": 42742, "name": "Compound_42742", "mw": 256.35 }, { "smiles": "CC1=C(C2=C(C=C1)C=C3C(=C2)C=CC4=CC=CC=C43)C", "cid": 42743, "name": "Compound_42743", "mw": 256.35 }, { "smiles": "CC1=CC2=C(C=C1C)N=C3C(=C2C)C=CC4=CC=CC=C43", "cid": 42744, "name": "Compound_42744", "mw": 271.36 }, { "smiles": "CC(CCOC(=O)C)CC(C)(C)C", "cid": 42745, "name": "Compound_42745", "mw": 186.29 }, { "smiles": "CCN(C(C)OC(=O)C)N=O", "cid": 42746, "name": "Compound_42746", "mw": 160.17 }, { "smiles": "C1=CC=C2C(=C1)N=C3N2C(=C(S3)CC(=O)O)C4=CC=C(C=C4)Cl", "cid": 42747, "name": "Compound_42747", "mw": 342.81 }, { "smiles": "CCC(C1=CC=CC=C1C(C)C)O", "cid": 42748, "name": "Compound_42748", "mw": 178.27 }, { "smiles": "CCC(C)C(=O)O[C@H]1[C@@H](C2C(C[NH+]3C[C@H](CC[C@H]3[C@@]2(C)O)C)C4[C@@]1(C5[C@@H]([C@@H](C6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)C(C)(CC)O)C)C)OC(=O)O)OC(=O)C)O)O.[Cl-]", "cid": 42749, "name": "Compound_42749", "mw": 830.41 }, { "smiles": "CCC(C)C(=O)O[C@H]1[C@@H](C2C(CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)C4[C@@]1(C5[C@@H]([C@@H](C6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)C(C)(CC)O)C)C)OC(=O)O)OC(=O)C)O)O", "cid": 42750, "name": "Compound_42750", "mw": 793.95 }, { "smiles": "CCOC(=O)C(C)(C(C)C)C(=O)OCC", "cid": 42751, "name": "Compound_42751", "mw": 216.28 }, { "smiles": "CCOC(=O)C(C)(CC(C)C)C(=O)OCC", "cid": 42752, "name": "Compound_42752", "mw": 230.3 }, { "smiles": "C1=CC2=C(C=C1Cl)NC(=N2)C(C(F)(F)F)(F)F", "cid": 42753, "name": "Compound_42753", "mw": 270.59 }, { "smiles": "CCNC(=O)C=CC1=CC(=CC=C1)Br", "cid": 42754, "name": "Compound_42754", "mw": 254.13 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", "cid": 42755, "name": "Compound_42755", "mw": 442.57 }, { "smiles": "CCCC(NCCCNC1=C2C=CC=CC2=NC3=CC=CC=C31)NC4=C5C=CC=CC5=NC6=CC=CC=C64", "cid": 42756, "name": "Compound_42756", "mw": 499.66 }, { "smiles": "CC1=NC=C(C=C1)CC[NH+]2C3=C(CCC(C3)C(=O)O)C4=C2C=CC(=C4)Cl.[Cl-]", "cid": 42757, "name": "Compound_42757", "mw": 405.33 }, { "smiles": "CC1=NC=C(C=C1)CCN2C3=C(CCC(C3)C(=O)O)C4=C2C=CC(=C4)Cl", "cid": 42758, "name": "Compound_42758", "mw": 368.86 }, { "smiles": "CCCCCCCCNC(=O)C1=CC(=C(C=C1)O)OC", "cid": 42759, "name": "Compound_42759", "mw": 279.38 }, { "smiles": "CCCCCCCCC=CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC", "cid": 42760, "name": "Compound_42760", "mw": 417.63 }, { "smiles": "CCC(=O)OCC(=O)[C@@]12[C@@H](CC3C1(CC([C@]4(C3C[C@@H](C5=CC(=O)C=CC54C)F)F)O)C)OC(O2)(C)C", "cid": 42761, "name": "Compound_42761", "mw": 508.56 }, { "smiles": "CCNC(=[NH+]CC)CC1=CC(=C(C=C1)Cl)Cl.[Cl-]", "cid": 42762, "name": "Compound_42762", "mw": 295.64 }, { "smiles": "CCNC(=NCC)CC1=CC(=C(C=C1)Cl)Cl", "cid": 42763, "name": "Compound_42763", "mw": 259.18 }, { "smiles": "CNC(=NC)NCC1=CC=C(C=C1)OC.CNC(=NC)NCC1=CC=C(C=C1)OC.OS(=O)(=O)O", "cid": 42764, "name": "Compound_42764", "mw": 512.63 }, { "smiles": "CNC(=NC)NCC1=CC=C(C=C1)OC", "cid": 42765, "name": "Compound_42765", "mw": 207.28 }, { "smiles": "CCCCOC(=O)CN=C=S", "cid": 42766, "name": "Compound_42766", "mw": 173.24 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCCCCCCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", "cid": 42767, "name": "Compound_42767", "mw": 554.78 }, { "smiles": "C[C@]12C[C@@H]([C@]3(C([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COC(=O)C5CC5)C[C@@H](C6=CC(=O)C=C[C@@]63C)F)F)O", "cid": 42768, "name": "Compound_42768", "mw": 520.57 }, { "smiles": "CC1=C(C=CC(=C1)N(CCO)CCO)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl", "cid": 42769, "name": "Compound_42769", "mw": 413.26 }, { "smiles": "CC1CC(NC2=C(N1)C=C(C=C2)CC3=CC4=C(C=C3)NC(CC(N4)C)C#N)C#N", "cid": 42770, "name": "Compound_42770", "mw": 386.5 }, { "smiles": "CCSCCN1C2=CC=CC=C2N=C1SCCSCC", "cid": 42771, "name": "Compound_42771", "mw": 326.56 }, { "smiles": "CC1=CC2=CC=CC3=C2C1=CC=C3", "cid": 42772, "name": "Compound_42772", "mw": 166.22 }, { "smiles": "CCCCC[C@@](C)(C=CC1[C@H](C[C@H]([C@H]1CC=CCCCC(=O)O)O)O)O.C(C(CO)(CO)N)O", "cid": 42773, "name": "Compound_42773", "mw": 489.65 }, { "smiles": "CCCCC[C@@](C)(C=CC1[C@H](C[C@H]([C@H]1CC=CCCCC(=O)O)O)O)O", "cid": 42774, "name": "Compound_42774", "mw": 368.51 }, { "smiles": "CC(C)(C)CCCOC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", "cid": 42775, "name": "Compound_42775", "mw": 285.82 }, { "smiles": "CC(C)(C)CCCOC(=O)C(C1=CC=CC=C1)N", "cid": 42776, "name": "Compound_42776", "mw": 249.35 }, { "smiles": "C[Si](C)(C)CCCOC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", "cid": 42777, "name": "Compound_42777", "mw": 301.89 }, { "smiles": "C[Si](C)(C)CCCOC(=O)C(C1=CC=CC=C1)N", "cid": 42778, "name": "Compound_42778", "mw": 265.43 }, { "smiles": "CC(C)CCOC(=O)C(CCCC(C)(C)C)[NH3+].[Cl-]", "cid": 42779, "name": "Compound_42779", "mw": 279.85 }, { "smiles": "CC(C)CCOC(=O)C(CCCC(C)(C)C)N", "cid": 42780, "name": "Compound_42780", "mw": 243.39 }, { "smiles": "CC[NH+](CC)C(CCC(C)(C)C)C(=O)OCC.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O", "cid": 42781, "name": "Compound_42781", "mw": 435.51 }, { "smiles": "CCN(CC)C(CCC(C)(C)C)C(=O)OCC", "cid": 42782, "name": "Compound_42782", "mw": 243.39 }, { "smiles": "CC[NH+](CC)CCOC(=O)CCC[Si](C)(C)C.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 42783, "name": "Compound_42783", "mw": 451.59 }, { "smiles": "CCN(CC)CCOC(=O)CCC[Si](C)(C)C", "cid": 42784, "name": "Compound_42784", "mw": 259.47 }, { "smiles": "CSCCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N", "cid": 42785, "name": "Compound_42785", "mw": 573.67 }, { "smiles": "C(CCN=C(N)N)CCN=C(N)N", "cid": 42788, "name": "Compound_42788", "mw": 186.26 }, { "smiles": "CCOCC[N+](C)(C)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)CCOCC.[Br-].[Br-]", "cid": 42790, "name": "Compound_42790", "mw": 630.46 }, { "smiles": "CC(=O)CCC[N+](C)(C)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)CCCC(=O)C.[Br-].[Br-]", "cid": 42792, "name": "Compound_42792", "mw": 654.48 }, { "smiles": "CC1(C2CCC1(C[N+](C2)(C)CCC[N+](C)(C)C)C)C.[I-].[I-]", "cid": 42794, "name": "Compound_42794", "mw": 522.3 }, { "smiles": "C[NH+](C)CCC1=NC(=NO1)C2=CC=CC=C2.[Cl-]", "cid": 42795, "name": "Compound_42795", "mw": 253.73 }, { "smiles": "CN(C)CCC1=NC(=NO1)C2=CC=CC=C2", "cid": 42796, "name": "Compound_42796", "mw": 217.27 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)N3C(=O)C=CC3=O", "cid": 42797, "name": "Compound_42797", "mw": 249.27 }, { "smiles": "CC(C)(C1=CC=CC=C1)NC(=O)N", "cid": 42798, "name": "Compound_42798", "mw": 178.23 }, { "smiles": "CC1CC2=C(O1)C=CC(=C2)C(=O)C", "cid": 42799, "name": "Compound_42799", "mw": 176.21 }, { "smiles": "CCC1CN(C2C(C1C3=C(C2=O)C=CC(=C3)O)C)CC4CC4", "cid": 42800, "name": "Compound_42800", "mw": 299.41 }, { "smiles": "C[Si]1(OCCN(CCO1)CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C", "cid": 42801, "name": "Compound_42801", "mw": 399.56 }, { "smiles": "CCCC(C)CCC(=O)C", "cid": 42802, "name": "Compound_42802", "mw": 142.24 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)N", "cid": 42803, "name": "Compound_42803", "mw": 285.35 }, { "smiles": "CC(=O)NC1=CC=CC(=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 42804, "name": "Compound_42804", "mw": 327.39 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC(=C4)N", "cid": 42805, "name": "Compound_42805", "mw": 285.35 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)C(=O)N", "cid": 42806, "name": "Compound_42806", "mw": 313.36 }, { "smiles": "CC(C(=O)O)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2", "cid": 42807, "name": "Compound_42807", "mw": 321.74 }, { "smiles": "C(C=C=C(Cl)Cl)Cl", "cid": 42808, "name": "Compound_42808", "mw": 157.43 }, { "smiles": "COC1=C(C=CC(=C1)N=NC2=CC=CC=C2)[N+](=O)[O-]", "cid": 42809, "name": "Compound_42809", "mw": 257.25 }, { "smiles": "C1CCC(CC1)NCC(=O)O", "cid": 42810, "name": "Compound_42810", "mw": 157.21 }, { "smiles": "CCC(C)NCC(=O)O", "cid": 42811, "name": "Compound_42811", "mw": 131.18 }, { "smiles": "COC(=O)SC1=NC2=CC=CC=C2N=C1SC(=O)OC", "cid": 42812, "name": "Compound_42812", "mw": 310.36 }, { "smiles": "CC1=CC(=CC(=C1O)C(=O)NC(C)C)Br", "cid": 42813, "name": "Compound_42813", "mw": 272.14 }, { "smiles": "CC1=CC(=CC(=C1O)C(=O)NC2CC2)Br", "cid": 42814, "name": "Compound_42814", "mw": 270.13 }, { "smiles": "CC1=CC(=CC(=C1O)C(=O)NC2=CC=CC(=C2)C(F)(F)F)Br", "cid": 42815, "name": "Compound_42815", "mw": 374.16 }, { "smiles": "CC1=CC(=CC(=C1O)C(=O)NC(C(Cl)(Cl)Cl)O)Br", "cid": 42816, "name": "Compound_42816", "mw": 377.45 }, { "smiles": "CC1=CC(=CC(=C1OC)C(=O)N)Br", "cid": 42817, "name": "Compound_42817", "mw": 244.09 }, { "smiles": "CC1=CC(=CC(=C1OCC2CO2)C(=O)N)Br", "cid": 42818, "name": "Compound_42818", "mw": 286.12 }, { "smiles": "CCNC(=O)C1=C(C(=CC(=C1)Cl)C)O", "cid": 42819, "name": "Compound_42819", "mw": 213.66 }, { "smiles": "CCNC(=O)C1=C(C(=CC(=C1)Cl)C)OC", "cid": 42820, "name": "Compound_42820", "mw": 227.69 }, { "smiles": "CCNC(=O)C1=C(C(=CC(=C1)Br)C)OC", "cid": 42821, "name": "Compound_42821", "mw": 272.14 }, { "smiles": "CCC(=O)OC1C2CCC(C1C3=CC=CC=C3)CN2C", "cid": 42822, "name": "Compound_42822", "mw": 273.38 }, { "smiles": "CCNC(=O)C1=C(C(=CC(=C1)Cl)C)OCC=C", "cid": 42823, "name": "Compound_42823", "mw": 253.73 }, { "smiles": "C[NH+]1CC[NH+](CC1)C2CC3=C(C=CC(=C3)[NH3+])SC4=CC=CC=C24.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-]", "cid": 42824, "name": "Compound_42824", "mw": 613.8 }, { "smiles": "CN1CCN(CC1)C2CC3=C(C=CC(=C3)N)SC4=CC=CC=C24", "cid": 42825, "name": "Compound_42825", "mw": 325.48 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(C2)N4CCN(CC4)C", "cid": 42827, "name": "Compound_42827", "mw": 352.5 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2N)C#N", "cid": 42828, "name": "Compound_42828", "mw": 168.2 }, { "smiles": "CN(CC(=O)O)NC(=O)C[C@H](CCCN)N.CN(CC(=O)O)NC(=O)C[C@H](CCCN)N.O", "cid": 42830, "name": "Compound_42830", "mw": 482.58 }, { "smiles": "CN(CC(=O)O)NC(=O)C[C@H](CCCN)N", "cid": 42831, "name": "Compound_42831", "mw": 232.28 }, { "smiles": "C[NH+](C)C1CCC2=CC=CC=C2[C@H]1OC(=O)C3=CC=CC=C3.[Cl-]", "cid": 42832, "name": "Compound_42832", "mw": 331.84 }, { "smiles": "CN(C)C1CCC2=CC=CC=C2[C@H]1OC(=O)C3=CC=CC=C3", "cid": 42833, "name": "Compound_42833", "mw": 295.38 }, { "smiles": "CC1([C@H](N2[C@@H](S1)[C@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)C4=CNC5=C(C4=O)N=CC=C5)C(=O)O)C", "cid": 42835, "name": "Compound_42835", "mw": 521.56 }, { "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=CC(=C3Cl)Cl)Cl", "cid": 42836, "name": "Compound_42836", "mw": 356.42 }, { "smiles": "C1=C(C2=C(C(=C1Cl)Cl)OC3=C(O2)C(=CC(=C3Cl)Cl)Cl)Cl", "cid": 42837, "name": "Compound_42837", "mw": 390.86 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C2C=C(C=C3Cl)Cl", "cid": 42838, "name": "Compound_42838", "mw": 271.53 }, { "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C2C(=C(C=C3Cl)Cl)Cl", "cid": 42839, "name": "Compound_42839", "mw": 340.42 }, { "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C2C(=CC(=C3Cl)Cl)Cl", "cid": 42840, "name": "Compound_42840", "mw": 340.42 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=CC(=C(C=C23)Cl)Cl", "cid": 42841, "name": "Compound_42841", "mw": 271.53 }, { "smiles": "C1=CC2=C(C(=C1)Cl)C3=CC(=C(C=C3O2)Cl)Cl", "cid": 42842, "name": "Compound_42842", "mw": 271.53 }, { "smiles": "C1=C(C=C(C2=C1C3=C(O2)C(=CC(=C3)Cl)Cl)Cl)Cl", "cid": 42843, "name": "Compound_42843", "mw": 305.98 }, { "smiles": "C1=CC(=C(C2=C1OC3=CC(=C(C=C32)Cl)Cl)Cl)Cl", "cid": 42844, "name": "Compound_42844", "mw": 305.97 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=C2C=CC(=C3)Cl", "cid": 42846, "name": "Compound_42846", "mw": 237.09 }, { "smiles": "CCCN(CCO)CCO.CCCN(CCO)CCO.[Cl-].[Cl-].[Co+2]", "cid": 42847, "name": "Compound_42847", "mw": 424.27 }, { "smiles": "CCCN(CCO)CCO", "cid": 42848, "name": "Compound_42848", "mw": 147.22 }, { "smiles": "CCCN(CCO)CCO.CCCN(CCO)CCO.[Co+2].[Br-].[Br-]", "cid": 42849, "name": "Compound_42849", "mw": 513.18 }, { "smiles": "CC1=C(C(=CC=C1)C)N(C2CCOC2=O)C(=O)CCl", "cid": 42850, "name": "Compound_42850", "mw": 281.74 }, { "smiles": "CCCCCCCCOC(=O)C1=CC=C(C=C1)N(C)C", "cid": 42851, "name": "Compound_42851", "mw": 277.41 }, { "smiles": "CCCCCCCCC[N+](C)(C)C.[Cl-]", "cid": 42852, "name": "Compound_42852", "mw": 221.82 }, { "smiles": "C1CNC(=C[N+](=O)[O-])SC1", "cid": 42853, "name": "Compound_42853", "mw": 160.2 }, { "smiles": "CC1=C(C(=CC=C1)SC2=CC=CC=C2C(=O)O)C", "cid": 42854, "name": "Compound_42854", "mw": 258.34 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)S(=O)C2=CC=CC(=C2)C(F)(F)F", "cid": 42855, "name": "Compound_42855", "mw": 314.28 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2C(=O)O", "cid": 42856, "name": "Compound_42856", "mw": 262.29 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)C2=CC=CC(=C2)C(F)(F)F", "cid": 42857, "name": "Compound_42857", "mw": 330.28 }, { "smiles": "CC1=C(C(=CC=C1)S(=O)(=O)C2=CC=CC=C2C(=O)O)C", "cid": 42858, "name": "Compound_42858", "mw": 290.34 }, { "smiles": "C1=CN2C=CN3C(=CN=C3C2=N1)Br", "cid": 42859, "name": "Compound_42859", "mw": 237.06 }, { "smiles": "C1=CN2C(=CN=C2C3=NC=C(N31)Br)Br", "cid": 42860, "name": "Compound_42860", "mw": 315.96 }, { "smiles": "CCN(CC)CCOC(=O)C1(CC1)C2=CC=C(C=C2)C3CCCCC3", "cid": 42861, "name": "Compound_42861", "mw": 343.51 }, { "smiles": "C[NH+](C)CCOC(=O)C1(CC1)C2=CC=C(C=C2)C3CCCCC3.[Cl-]", "cid": 42862, "name": "Compound_42862", "mw": 351.92 }, { "smiles": "CN(C)CCOC(=O)C1(CC1)C2=CC=C(C=C2)C3CCCCC3", "cid": 42863, "name": "Compound_42863", "mw": 315.46 }, { "smiles": "CC(C)CC1=C(C=C(C=C1)CC(=O)O)Cl", "cid": 42864, "name": "Compound_42864", "mw": 226.7 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N(CC(C)O)CC(C)O", "cid": 42865, "name": "Compound_42865", "mw": 281.35 }, { "smiles": "CC1=C(C=CC(=C1)[N+](=O)[O-])O.CC1=C(C=CC(=C1)O)[N+](=O)[O-]", "cid": 42866, "name": "Compound_42866", "mw": 306.27 }, { "smiles": "C1CN(CCN1CC2=C3C=CC=CN3C(=C2C4=CC=CC=C4)CN5CCN(CC5)C6=CC=C(C=C6)F)C7=CC=C(C=C7)F", "cid": 42867, "name": "Compound_42867", "mw": 577.72 }, { "smiles": "C1CN(CCN1CC2=C3C=CC=CN3C(=C2C4=CC=CC=C4)CN5CCN(CC5)C6=CC=CC=C6Cl)C7=CC=CC=C7Cl", "cid": 42868, "name": "Compound_42868", "mw": 610.63 }, { "smiles": "C1CN(CCN1CC2=C3C=CC=CN3C(=C2C4=CC=CC=C4)CN5CCN(CC5)C6=CC(=CC=C6)Cl)C7=CC(=CC=C7)Cl", "cid": 42869, "name": "Compound_42869", "mw": 610.63 }, { "smiles": "C1CN(CCN1CC2=C3C=CC=CN3C(=C2C4=CC=CC=C4)CN5CCN(CC5)C6=CC=C(C=C6)Cl)C7=CC=C(C=C7)Cl", "cid": 42870, "name": "Compound_42870", "mw": 610.63 }, { "smiles": "CC1=CC2=C(C(=C(N2C=C1)CN3CCN(CC3)C4=CC=CC=C4)C5=CC=CC=C5)CN6CCN(CC6)C7=CC=CC=C7", "cid": 42871, "name": "Compound_42871", "mw": 555.77 }, { "smiles": "C1CN(CCN1CC2=C3C=CC=CN3C(=C2C4=CC=CC=C4)CN5CCN(CC5)C6=CC=CC=C6)C7=CC=CC=C7", "cid": 42872, "name": "Compound_42872", "mw": 541.74 }, { "smiles": "CC1=C2C=CC=CN2C(=C1C3=CC=CC=C3)CN4CCN(CC4)C5=CC=CC=C5", "cid": 42873, "name": "Compound_42873", "mw": 381.52 }, { "smiles": "CC(C1=C2C(=CC=C1)N=C(O2)C3=CC=C(C=C3)Cl)C(=O)O", "cid": 42874, "name": "Compound_42874", "mw": 301.73 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", "cid": 42875, "name": "Compound_42875", "mw": 470.62 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", "cid": 42876, "name": "Compound_42876", "mw": 414.51 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", "cid": 42877, "name": "Compound_42877", "mw": 428.54 }, { "smiles": "CC1=C(C(=C2N1C=CC=C2)CN3CCN(CC3)C4=CC=CC=C4)C5=CC=CC=C5", "cid": 42878, "name": "Compound_42878", "mw": 381.52 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@H]6[C@H](O6)[C@@H]([C@H]5O)O)C=C2", "cid": 42879, "name": "Compound_42879", "mw": 302.33 }, { "smiles": "CC(=C)CN(CCO)CCO.CC(=C)CN(CCO)CCO.[Co+2].[Br-].[Br-]", "cid": 42880, "name": "Compound_42880", "mw": 537.2 }, { "smiles": "CC(=C)CN(CCO)CCO", "cid": 42881, "name": "Compound_42881", "mw": 159.23 }, { "smiles": "CC(=C)CN(CCO)CCO.CC(=C)CN(CCO)CCO.[Cl-].[Cl-].[Co+2]", "cid": 42882, "name": "Compound_42882", "mw": 448.3 }, { "smiles": "CC(C)[NH+]1CCC(CC1)N(C2=CC=C(C=C2)Cl)C(=O)CC3=CC=CC=C3.[Cl-]", "cid": 42883, "name": "Compound_42883", "mw": 407.39 }, { "smiles": "CC(C)N1CCC(CC1)N(C2=CC=C(C=C2)Cl)C(=O)CC3=CC=CC=C3", "cid": 42884, "name": "Compound_42884", "mw": 370.92 }, { "smiles": "CCCC(=O)C=CCl", "cid": 42885, "name": "Compound_42885", "mw": 132.59 }, { "smiles": "CCC1=CC=C(C=C1)C(=O)C=CCl", "cid": 42886, "name": "Compound_42886", "mw": 194.66 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C=CCl", "cid": 42887, "name": "Compound_42887", "mw": 242.7 }, { "smiles": "CC1=CC(=C(C=C1)C(=O)C=CCl)C", "cid": 42888, "name": "Compound_42888", "mw": 194.66 }, { "smiles": "CC1=CC(=C(C=C1)C)C(=O)C=CCl", "cid": 42889, "name": "Compound_42889", "mw": 194.66 }, { "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=CC=CC=C5C4=O)O)(C(=O)C)O)N)O", "cid": 42890, "name": "Compound_42890", "mw": 497.5 }, { "smiles": "CC(C)CCCCCCCCCCCCCCCOC(=O)C(C)(C)C", "cid": 42891, "name": "Compound_42891", "mw": 354.62 }, { "smiles": "CCN1C2=CC=CC=C2C3=C1C(CCC3)(C)CC[NH+](C)C.[Cl-]", "cid": 42893, "name": "Compound_42893", "mw": 320.91 }, { "smiles": "CCN1C2=CC=CC=C2C3=C1C(CCC3)(C)CCN(C)C", "cid": 42894, "name": "Compound_42894", "mw": 284.45 }, { "smiles": "CCC1(CCCC2=C1N(C3=CC=CC=C23)CC)CC[NH+](C)C.[Br-]", "cid": 42895, "name": "Compound_42895", "mw": 379.39 }, { "smiles": "CCC1(CCCC2=C1N(C3=CC=CC=C23)CC)CCN(C)C", "cid": 42896, "name": "Compound_42896", "mw": 298.47 }, { "smiles": "CC1(CCCC2=C1N(C3=CC=CC=C23)C)CC[NH+](C)C.[Cl-]", "cid": 42897, "name": "Compound_42897", "mw": 306.88 }, { "smiles": "CC1(CCCC2=C1N(C3=CC=CC=C23)C)CCN(C)C", "cid": 42898, "name": "Compound_42898", "mw": 270.42 }, { "smiles": "CCCN1C2=CC=CC=C2C3=C1C(CCC3)(C)CC[NH+](C)C.[Cl-]", "cid": 42899, "name": "Compound_42899", "mw": 334.93 }, { "smiles": "CCCN1C2=CC=CC=C2C3=C1C(CCC3)(C)CCN(C)C", "cid": 42900, "name": "Compound_42900", "mw": 298.47 }, { "smiles": "CCN1C2=CC=CC=C2C3=C1C(CCC3)(C)CC[NH2+]C.[Cl-]", "cid": 42901, "name": "Compound_42901", "mw": 306.88 }, { "smiles": "CCN1C2=CC=CC=C2C3=C1C(CCC3)(C)CCNC", "cid": 42902, "name": "Compound_42902", "mw": 270.42 }, { "smiles": "CN1C2=CC=CC=C2C3=C1C(CCC3)CC[NH+](C)C.[Cl-]", "cid": 42903, "name": "Compound_42903", "mw": 292.85 }, { "smiles": "CN1C2=CC=CC=C2C3=C1C(CCC3)CCN(C)C", "cid": 42904, "name": "Compound_42904", "mw": 256.39 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CN(C)C", "cid": 42905, "name": "Compound_42905", "mw": 288.35 }, { "smiles": "CC(=C(C(=O)O)OC)C", "cid": 42916, "name": "Compound_42916", "mw": 130.14 }, { "smiles": "COC1=C(C=C(C=C1)C(CC(=O)NN)C2=CC=CC=C2)OC", "cid": 42917, "name": "Compound_42917", "mw": 300.36 }, { "smiles": "CCC1C=CC=CC2=C1C3=C(N2)CCCC3(C)CC[NH+](C)C.[Cl-]", "cid": 42918, "name": "Compound_42918", "mw": 334.93 }, { "smiles": "CCC1C=CC=CC2=C1C3=C(N2)CCCC3(C)CCN(C)C", "cid": 42919, "name": "Compound_42919", "mw": 298.47 }, { "smiles": "CCCSP(=O)(OCC)OC1=CC=C(C=C1)SC2=CC=C(C=C2)Cl", "cid": 42921, "name": "Compound_42921", "mw": 402.91 }, { "smiles": "CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I.CNCC(C(C(C(CO)O)O)O)O", "cid": 42922, "name": "Compound_42922", "mw": 1464.1 }, { "smiles": "CC1=NN(C(=O)C1)CCOC2=CC3=CC=CC=C3C=C2", "cid": 42923, "name": "Compound_42923", "mw": 268.32 }, { "smiles": "CC(=O)OCC(CSC(=O)C)SC(=O)C", "cid": 42924, "name": "Compound_42924", "mw": 250.34 }, { "smiles": "CC1=C2C=C(C3=CC=CC=C3C2=C(C4=CC=CC=C14)C)O", "cid": 42925, "name": "Compound_42925", "mw": 272.35 }, { "smiles": "CC1=CC(=CC=C1)NN=C(C#N)C(=O)OC", "cid": 42926, "name": "Compound_42926", "mw": 217.23 }, { "smiles": "CC1=CC=C(C=C1)NN=C(C#N)C(=O)OC", "cid": 42927, "name": "Compound_42927", "mw": 217.23 }, { "smiles": "COC(=O)C(=NNC1=CC=C(C=C1)Cl)C#N", "cid": 42928, "name": "Compound_42928", "mw": 237.65 }, { "smiles": "CCCCOC(=O)C(=NNC1=CC=C(C=C1)[N+](=O)[O-])C#N", "cid": 42938, "name": "Compound_42938", "mw": 290.28 }, { "smiles": "CC1=CC=C(C=C1)OC(=O)C(C2=CSC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O", "cid": 42947, "name": "Compound_42947", "mw": 474.56 }, { "smiles": "C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C=C2Br)Br)Br", "cid": 42948, "name": "Compound_42948", "mw": 627.59 }, { "smiles": "CC1=CC=C(C=C1)C(C)CCC(=O)O", "cid": 42949, "name": "Compound_42949", "mw": 192.26 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N[Si](C)(C)C", "cid": 42950, "name": "Compound_42950", "mw": 237.37 }, { "smiles": "CN1CCC=C(C1)C(=O)OCC=C", "cid": 42951, "name": "Compound_42951", "mw": 181.23 }, { "smiles": "CCCCCCC(Br)Br", "cid": 42952, "name": "Compound_42952", "mw": 258.0 }, { "smiles": "C(C(COCC(CO)O)O)O", "cid": 42953, "name": "Compound_42953", "mw": 166.17 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C(C=C3Cl)Cl", "cid": 42954, "name": "Compound_42954", "mw": 247.12 }, { "smiles": "CCCCC(C)(CC=C[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O", "cid": 42955, "name": "Compound_42955", "mw": 382.54 }, { "smiles": "CCCCCCCCCCCCCCCCOC(=O)C(CC)CCCC", "cid": 42956, "name": "Compound_42956", "mw": 368.65 }, { "smiles": "CC1=C(C(=CN1)[NH3+])C(=O)C.[Cl-]", "cid": 42957, "name": "Compound_42957", "mw": 174.63 }, { "smiles": "CC1=C(C(=CN1)N)C(=O)C", "cid": 42958, "name": "Compound_42958", "mw": 138.17 }, { "smiles": "CC1=C(C(=C(N1)C2=CC=CC=C2)[NH3+])C(=O)C.[Cl-]", "cid": 42959, "name": "Compound_42959", "mw": 250.73 }, { "smiles": "CC1=C(C(=C(N1)C2=CC=CC=C2)N)C(=O)C", "cid": 42960, "name": "Compound_42960", "mw": 214.27 }, { "smiles": "C[N+](C)(C)C.C(=O)[O-]", "cid": 42961, "name": "Compound_42961", "mw": 119.16 }, { "smiles": "C1=CC=C(C=C1)NC(=O)C=NC2=CC=CC=C2", "cid": 42962, "name": "Compound_42962", "mw": 224.26 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN(CC(=O)O)CC(=O)O", "cid": 42963, "name": "Compound_42963", "mw": 294.31 }, { "smiles": "CN1C=NC(=C1[N+](=O)[O-])Br", "cid": 42964, "name": "Compound_42964", "mw": 206.0 }, { "smiles": "CNCC12CC3CC(C1)CC(C3)C2Cl.Cl", "cid": 42965, "name": "Compound_42965", "mw": 250.21 }, { "smiles": "CNCC12CC3CC(C1)CC(C3)C2Cl", "cid": 42966, "name": "Compound_42966", "mw": 213.75 }, { "smiles": "CCN(C)C12CC3CC(C1)CC(C3)C2Br", "cid": 42968, "name": "Compound_42968", "mw": 272.23 }, { "smiles": "CN1CCN(CC1)CC23CC4CC(C2)CC(C4)C3Br.Br.Br", "cid": 42969, "name": "Compound_42969", "mw": 489.13 }, { "smiles": "CN1CCN(CC1)CC23CC4CC(C2)CC(C4)C3Br", "cid": 42970, "name": "Compound_42970", "mw": 327.31 }, { "smiles": "CN1CCN(CC1)CC23CC4CC(C2)CC(C4)C3O.Cl.Cl", "cid": 42971, "name": "Compound_42971", "mw": 337.33 }, { "smiles": "CN1CCN(CC1)CC23CC4CC(C2)CC(C4)C3O", "cid": 42972, "name": "Compound_42972", "mw": 264.41 }, { "smiles": "CNCC12CC3CC(C1)CC(C3)C2Br.Cl", "cid": 42973, "name": "Compound_42973", "mw": 294.66 }, { "smiles": "CNCC12CC3CC(C1)CC(C3)C2Br", "cid": 42974, "name": "Compound_42974", "mw": 258.2 }, { "smiles": "CC(C)[NH2+]CC(=O)NCC(=O)N(C)C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2Cl.[Cl-]", "cid": 42975, "name": "Compound_42975", "mw": 472.8 }, { "smiles": "CC(C)NCC(=O)NCC(=O)N(C)C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2Cl", "cid": 42976, "name": "Compound_42976", "mw": 436.34 }, { "smiles": "CC(=CCC(=O)C1=COC=C1)C", "cid": 42978, "name": "Compound_42978", "mw": 164.2 }, { "smiles": "COC(=O)NC1=NC2=C(N1)C=C(C=C2)OS(=O)(=O)C3=CC=CC=C3", "cid": 42979, "name": "Compound_42979", "mw": 347.35 }, { "smiles": "CCC1(C(=O)C2=CC=CC=C2C1=O)N(C)C(=O)C", "cid": 42980, "name": "Compound_42980", "mw": 245.28 }, { "smiles": "CCCCCCCCCCCCN1CCCCCC1=O", "cid": 42981, "name": "Compound_42981", "mw": 281.48 }, { "smiles": "CCN(CC)CCO[Si](C)(C1=CC=CC=C1)C2=CC=C(C=C2)Cl", "cid": 42982, "name": "Compound_42982", "mw": 347.96 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)CBr", "cid": 42983, "name": "Compound_42983", "mw": 335.24 }, { "smiles": "CCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O", "cid": 42984, "name": "Compound_42984", "mw": 467.61 }, { "smiles": "CCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O", "cid": 42985, "name": "Compound_42985", "mw": 495.66 }, { "smiles": "CCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O", "cid": 42986, "name": "Compound_42986", "mw": 523.72 }, { "smiles": "CC1(CC(C2=C(O1)C=C(C=C2)OCCN(C)C)C3=CC(=CC=C3)C(F)(F)F)C.Cl", "cid": 42987, "name": "Compound_42987", "mw": 429.91 }, { "smiles": "CC1(CC(C2=C(O1)C=C(C=C2)OCCN(C)C)C3=CC(=CC=C3)C(F)(F)F)C", "cid": 42988, "name": "Compound_42988", "mw": 393.45 }, { "smiles": "CC1(CC(C2=C(O1)C=C(C=C2)OCCN(C)C)C3=CC=C(C=C3)C(F)(F)F)C.Cl", "cid": 42989, "name": "Compound_42989", "mw": 429.91 }, { "smiles": "CC1(CC(C2=C(O1)C=C(C=C2)OCCN(C)C)C3=CC=C(C=C3)C(F)(F)F)C", "cid": 42990, "name": "Compound_42990", "mw": 393.45 }, { "smiles": "CC1=CC(=C(C=C1)N=CN(C)SN(C)C=NC2=C(C=C(C=C2)C)C)C", "cid": 42991, "name": "Compound_42991", "mw": 354.52 }, { "smiles": "COC1=CC=CC(=C1OC)CC2=[NH+]C=CC3=CC(=C(C=C32)OC)OC.[Cl-]", "cid": 42992, "name": "Compound_42992", "mw": 375.85 }, { "smiles": "COC1=CC=CC(=C1OC)CC2=NC=CC3=CC(=C(C=C32)OC)OC", "cid": 42993, "name": "Compound_42993", "mw": 339.39 }, { "smiles": "CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O", "cid": 42994, "name": "Compound_42994", "mw": 478.45 }, { "smiles": "C1=CC=C(C=C1)[NH2+]C(=NC2=CC=CC=C2)NC3=CC=CC=C3.[Cl-]", "cid": 42995, "name": "Compound_42995", "mw": 323.83 }, { "smiles": "CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC)O", "cid": 42996, "name": "Compound_42996", "mw": 518.69 }, { "smiles": "CNC1=C(C(=O)OC2=CC=CC=C21)N", "cid": 42997, "name": "Compound_42997", "mw": 190.2 }, { "smiles": "CCCCNC1=C(C(=O)OC2=CC=CC=C21)N", "cid": 42998, "name": "Compound_42998", "mw": 232.28 }, { "smiles": "C1=CC=C(C=C1)CNC2=C(C(=O)OC3=CC=CC=C32)N", "cid": 42999, "name": "Compound_42999", "mw": 266.3 }, { "smiles": "C1=CC=C(C=C1)NC2=C(C(=O)OC3=CC=CC=C32)N", "cid": 43000, "name": "Compound_43000", "mw": 252.27 }, { "smiles": "C1CCN(C1)C2=C(C(=O)OC3=CC=CC=C32)N", "cid": 43001, "name": "Compound_43001", "mw": 230.27 }, { "smiles": "C1COCCN1C2=C(C(=O)OC3=CC=CC=C32)N", "cid": 43002, "name": "Compound_43002", "mw": 246.27 }, { "smiles": "CN1CCN(CC1)C2=C(C(=O)OC3=CC=CC=C32)N", "cid": 43003, "name": "Compound_43003", "mw": 259.31 }, { "smiles": "C1=CC(=C(C(=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "cid": 43004, "name": "Compound_43004", "mw": 360.88 }, { "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])N=CN2CCN", "cid": 43006, "name": "Compound_43006", "mw": 206.2 }, { "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])N(C=N2)CCN", "cid": 43007, "name": "Compound_43007", "mw": 206.2 }, { "smiles": "COC1=CC2=NNN=C2C=C1C(=O)NCC3CCCN3CC=C", "cid": 43008, "name": "Compound_43008", "mw": 315.38 }, { "smiles": "CC1(C(=NOC(=O)NC)SCCS1)C", "cid": 43009, "name": "Compound_43009", "mw": 234.35 }, { "smiles": "CNC(=O)ON=C1CS(=O)CCS1", "cid": 43010, "name": "Compound_43010", "mw": 222.29 }, { "smiles": "CC1(C(=NOC(=O)NC)SCS1)C", "cid": 43011, "name": "Compound_43011", "mw": 220.32 }, { "smiles": "CNC(=O)ON=C1CSCS1", "cid": 43012, "name": "Compound_43012", "mw": 192.26 }, { "smiles": "CC1C(=NOC(=O)NC)SCS1", "cid": 43013, "name": "Compound_43013", "mw": 206.29 }, { "smiles": "CC1(SCC(=NOC(=O)NC)S1)C", "cid": 43014, "name": "Compound_43014", "mw": 220.32 }, { "smiles": "C1CSC(=NOC(=O)N)CS1", "cid": 43015, "name": "Compound_43015", "mw": 192.26 }, { "smiles": "CC1C(=NOC(=O)NC)SCCS1", "cid": 43016, "name": "Compound_43016", "mw": 220.32 }, { "smiles": "CN1C2=C(C=C(C=C2)C(=O)CC[NH+](C)C)OC1=O.[Cl-]", "cid": 43018, "name": "Compound_43018", "mw": 284.74 }, { "smiles": "CN1C2=C(C=C(C=C2)C(=O)CCN(C)C)OC1=O", "cid": 43019, "name": "Compound_43019", "mw": 248.28 }, { "smiles": "CN1C2=C(C=C(C=C2)C(=O)CC[NH+]3CCCCC3)OC1=O.[Cl-]", "cid": 43020, "name": "Compound_43020", "mw": 324.81 }, { "smiles": "CN1C2=C(C=C(C=C2)C(=O)CCN3CCCCC3)OC1=O", "cid": 43021, "name": "Compound_43021", "mw": 288.35 }, { "smiles": "CN1C2=C(C=C(C=C2)C(=O)CC[NH+]3CCOCC3)OC1=O.[Cl-]", "cid": 43022, "name": "Compound_43022", "mw": 326.78 }, { "smiles": "CN1C2=C(C=C(C=C2)C(=O)CCN3CCOCC3)OC1=O", "cid": 43023, "name": "Compound_43023", "mw": 290.32 }, { "smiles": "CN1CCN(CC1)CCC(=O)C2=CC3=C(C=C2)N(C(=O)O3)C.Cl.Cl", "cid": 43024, "name": "Compound_43024", "mw": 376.28 }, { "smiles": "CN1CCN(CC1)CCC(=O)C2=CC3=C(C=C2)N(C(=O)O3)C", "cid": 43025, "name": "Compound_43025", "mw": 303.36 }, { "smiles": "CC(C1=CC=C(C=C1)N)C(=O)O", "cid": 43026, "name": "Compound_43026", "mw": 165.19 }, { "smiles": "CCOC(=O)N1C2CCC1CN(C2)C", "cid": 43027, "name": "Compound_43027", "mw": 198.27 }, { "smiles": "COC1=C(C=C2C(=C1)CC[NH+]=C2CC3=CC(=C(C=C3Br)OC)OC)OC.[Cl-]", "cid": 43028, "name": "Compound_43028", "mw": 456.76 }, { "smiles": "COC1=C(C=C2C(=C1)CCN=C2CC3=CC(=C(C=C3Br)OC)OC)OC", "cid": 43029, "name": "Compound_43029", "mw": 420.3 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCO)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", "cid": 43030, "name": "Compound_43030", "mw": 960.96 }, { "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCO)CCO)S(=O)(=O)O)S(=O)(=O)O", "cid": 43031, "name": "Compound_43031", "mw": 917.0 }, { "smiles": "CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F.Cl", "cid": 43032, "name": "Compound_43032", "mw": 362.23 }, { "smiles": "CCCC(=O)C1=CC=C(C=C1)N(CCO)CCO", "cid": 43033, "name": "Compound_43033", "mw": 251.33 }, { "smiles": "C[NH+](C)CCCN1C(=O)C2[C@@H]3C[C@H](C2C1=O)C(C3)OC(=O)C4=CNC5=CC=CC=C54.[Cl-]", "cid": 43034, "name": "Compound_43034", "mw": 445.95 }, { "smiles": "CN(C)CCCN1C(=O)C2[C@@H]3C[C@H](C2C1=O)C(C3)OC(=O)C4=CNC5=CC=CC=C54", "cid": 43035, "name": "Compound_43035", "mw": 409.49 }, { "smiles": "CC(C)CC1=CC=C(C=C1)C(C)C(=O)NC2=CC=CC=C2", "cid": 43036, "name": "Compound_43036", "mw": 281.4 }, { "smiles": "CC1C(=CC2=C(O1)C=C(C=C2)OC)C#N", "cid": 43037, "name": "Compound_43037", "mw": 201.22 }, { "smiles": "COC1=CC2=C(C=C1)OC(C(=C2)[N+](=O)[O-])C3=CC4=C(C=C3)OCO4", "cid": 43038, "name": "Compound_43038", "mw": 327.29 }, { "smiles": "CCCCC(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)CCCC", "cid": 43040, "name": "Compound_43040", "mw": 323.43 }, { "smiles": "C[N+](C)(CCOC(=O)CCC(=O)OCC[N+](C)(C)C1C2CC3CC(C2)CC1C3)C4C5CC6CC(C5)CC4C6.[I-].[I-]", "cid": 43041, "name": "Compound_43041", "mw": 784.6 }, { "smiles": "C1CSSC1CCCCC(=O)NCCCC(=O)O", "cid": 43043, "name": "Compound_43043", "mw": 291.44 }, { "smiles": "CCCC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C", "cid": 43044, "name": "Compound_43044", "mw": 252.31 }, { "smiles": "C[C@H]1CC[C@@H]([C@H](C1)OC(=O)CC(=O)C)C(C)C", "cid": 43045, "name": "Compound_43045", "mw": 240.34 }, { "smiles": "CCCCCCCC(=O)OC1=CC=C(C=C1)C", "cid": 43046, "name": "Compound_43046", "mw": 234.34 }, { "smiles": "C=CCOC1=C(C=C(C=C1)N)C(=O)NC2CCCCC2", "cid": 43047, "name": "Compound_43047", "mw": 274.36 }, { "smiles": "C1COC(O1)(COC2=CC=CC=C2)C=C[C@H]3C(CC(C3CC=CCCCC(=O)O)O)O", "cid": 43049, "name": "Compound_43049", "mw": 432.51 }, { "smiles": "CCOC1=C(C(=O)C2=CC=CC=C2C1=O)Cl", "cid": 43050, "name": "Compound_43050", "mw": 236.65 }, { "smiles": "CCCOC1=CC=CC=C1C(=O)N", "cid": 43051, "name": "Compound_43051", "mw": 179.22 }, { "smiles": "CC1=CC(=CC=C1)C2=NN=C(O2)C3=CC=CC(=C3)C", "cid": 43052, "name": "Compound_43052", "mw": 250.3 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=NC4=C1C=CC5=CC=CC=C54", "cid": 43053, "name": "Compound_43053", "mw": 293.37 }, { "smiles": "C(C[Se]CC(C(=O)O)N)[NH3+].[Cl-]", "cid": 43055, "name": "Compound_43055", "mw": 247.58 }, { "smiles": "C(C[Se]CC(C(=O)O)N)N", "cid": 43056, "name": "Compound_43056", "mw": 211.12 }, { "smiles": "CC(=O)NCN(C)N=O", "cid": 43057, "name": "Compound_43057", "mw": 131.14 }, { "smiles": "CC(=O)NCN(CC1=CC=CC=C1)N=O", "cid": 43058, "name": "Compound_43058", "mw": 207.23 }, { "smiles": "C1=CC=NC=C1.C1=CC(=C(C=C1OC(=O)CCC(=O)O)S(=O)(=O)O)O", "cid": 43059, "name": "Compound_43059", "mw": 369.35 }, { "smiles": "C1=CC(=C(C=C1OC(=O)CCC(=O)O)S(=O)(=O)O)O", "cid": 43060, "name": "Compound_43060", "mw": 290.25 }, { "smiles": "CC[N+](C)(C)CCOCC[N+](CC)(CC)CC.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O", "cid": 43061, "name": "Compound_43061", "mw": 544.6 }, { "smiles": "CCC(CC)(C(C1=CC=CC=C1)O)C(=O)OCC", "cid": 43063, "name": "Compound_43063", "mw": 250.34 }, { "smiles": "C(C(C(F)F)(F)F)OP1(=NP(=NP(=N1)(Cl)Cl)(Cl)Cl)Cl", "cid": 43065, "name": "Compound_43065", "mw": 443.26 }, { "smiles": "CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@@H]3[C@H]4N(C3=O)[C@@H](C(S4)(C)C)C(=O)O", "cid": 43067, "name": "Compound_43067", "mw": 517.56 }, { "smiles": "CCCCN(C)N=NC1=CC=C(C=C1)C(=O)N", "cid": 43068, "name": "Compound_43068", "mw": 234.3 }, { "smiles": "CN(CC1=CC=CC=C1)N=NC2=CC=C(C=C2)C(=O)N", "cid": 43069, "name": "Compound_43069", "mw": 268.32 }, { "smiles": "CC(C)(C)N(C)N=NC1=CC=C(C=C1)C(=O)N", "cid": 43070, "name": "Compound_43070", "mw": 234.3 }, { "smiles": "CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)[NH+]=C(N)N.CS(=O)(=O)[O-]", "cid": 43071, "name": "Compound_43071", "mw": 494.53 }, { "smiles": "C1COCCN1CCN2C(=O)CC3=CC=CC=C3C(=N2)C4=CC=CC=C4", "cid": 43073, "name": "Compound_43073", "mw": 349.43 }, { "smiles": "C1COCCN1CCCN2C(=O)CC3=CC=CC=C3C(=N2)C4=CC=CC=C4", "cid": 43075, "name": "Compound_43075", "mw": 363.46 }, { "smiles": "C1CCN(C1)CCN2C(=O)CC3=CC=CC=C3C(=N2)C4=CC=CC=C4", "cid": 43077, "name": "Compound_43077", "mw": 333.44 }, { "smiles": "CN1C=C(C(=O)C(=C1)C2=CC(=CC=C2)C(F)(F)F)C3=CC=CC=C3", "cid": 43079, "name": "Compound_43079", "mw": 329.32 }, { "smiles": "C1=CC=C(C=C1)CC2=C3C=CC4=CC=CC=C4C3=C(C5=C2C6=CC=CC=C6C=C5)CC7=CC=CC=C7", "cid": 43080, "name": "Compound_43080", "mw": 458.6 }, { "smiles": "CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[NH+]3CCCCCC3.[Cl-]", "cid": 43081, "name": "Compound_43081", "mw": 394.39 }, { "smiles": "CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN3CCCCCC3", "cid": 43082, "name": "Compound_43082", "mw": 357.93 }, { "smiles": "CC1=CC(=NC=C1)N2CCN(CC2)CCNC(=O)C3=CC=C(C=C3)N", "cid": 43083, "name": "Compound_43083", "mw": 339.44 }, { "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C", "cid": 43085, "name": "Compound_43085", "mw": 539.59 }, { "smiles": "C1C(C(C(C1Cl)Cl)Cl)Cl", "cid": 43086, "name": "Compound_43086", "mw": 207.92 }, { "smiles": "CC1=CC2=C(C=C1[N+](=O)[O-])OCCO2", "cid": 43087, "name": "Compound_43087", "mw": 195.17 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=C(N=CC=C3)Cl)C=CC(=C2)OC)CC(=O)O", "cid": 43088, "name": "Compound_43088", "mw": 358.78 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CN=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O", "cid": 43089, "name": "Compound_43089", "mw": 358.78 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=NC=CC(=C3)Cl)C=CC(=C2)OC)CC(=O)O", "cid": 43090, "name": "Compound_43090", "mw": 358.78 }, { "smiles": "CC[C@@H]([C@@H](C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C.Cl", "cid": 43091, "name": "Compound_43091", "mw": 326.82 }, { "smiles": "CC(C)OC(=O)C=CC1=CC(=C(C=C1)O)OC", "cid": 43093, "name": "Compound_43093", "mw": 236.27 }, { "smiles": "CC1CC2=CC=CC=C2N1C(=O)C[NH+]3CCCCC3.[Cl-]", "cid": 43094, "name": "Compound_43094", "mw": 294.83 }, { "smiles": "CC1CC2=CC=CC=C2N1C(=O)CN3CCCCC3", "cid": 43095, "name": "Compound_43095", "mw": 258.36 }, { "smiles": "C1CC[NH+](CC1)CC(=O)N2CCC3=CC=CC=C32.[Cl-]", "cid": 43096, "name": "Compound_43096", "mw": 280.8 }, { "smiles": "CC1CCCC[NH+]1CC(=O)N2C(CC3=CC=CC=C32)C.[Cl-]", "cid": 43097, "name": "Compound_43097", "mw": 308.85 }, { "smiles": "CC1CCCCN1CC(=O)N2C(CC3=CC=CC=C32)C", "cid": 43098, "name": "Compound_43098", "mw": 272.39 }, { "smiles": "CCC[NH+](CCC)CC(=O)N1CCC2=CC=CC=C21.[Cl-]", "cid": 43099, "name": "Compound_43099", "mw": 296.84 }, { "smiles": "CCCN(CCC)CC(=O)N1CCC2=CC=CC=C21", "cid": 43100, "name": "Compound_43100", "mw": 260.38 }, { "smiles": "CC(C)[NH+](CC(=O)N1CCC2=CC=CC=C21)C(C)C.[Cl-]", "cid": 43101, "name": "Compound_43101", "mw": 296.84 }, { "smiles": "CC(C)N(CC(=O)N1CCC2=CC=CC=C21)C(C)C", "cid": 43102, "name": "Compound_43102", "mw": 260.38 }, { "smiles": "CN1CCC(C(C1)COC2=CC=C(C=C2)OC)C3=CC=CC=C3", "cid": 43103, "name": "Compound_43103", "mw": 311.43 }, { "smiles": "CCC1C(=O)N(CC(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C", "cid": 43104, "name": "Compound_43104", "mw": 1188.61 }, { "smiles": "COC(=O)[C@H](CC1=CC(=C(C=C1)CC(=O)O)CC(=O)O)NC(=O)[C@H](CC2=CC(=C(C=C2)CC(=O)O)CC(=O)O)[NH3+].[Cl-]", "cid": 43105, "name": "Compound_43105", "mw": 595.0 }, { "smiles": "COC(=O)[C@H](CC1=CC(=C(C=C1)CC(=O)O)CC(=O)O)NC(=O)[C@H](CC2=CC(=C(C=C2)CC(=O)O)CC(=O)O)N", "cid": 43106, "name": "Compound_43106", "mw": 558.54 }, { "smiles": "CCOC(=O)C1=C(C2=CC=CC=C2C(=C1C(=O)OCC)O)O", "cid": 43109, "name": "Compound_43109", "mw": 304.3 }, { "smiles": "CC(=O)OC(C1=CC=CC=C1)C23C(O2)OCO3", "cid": 43110, "name": "Compound_43110", "mw": 236.22 }, { "smiles": "C1C(O1)C(C2=CC3=C(C=C2)OCO3)O", "cid": 43111, "name": "Compound_43111", "mw": 194.19 }, { "smiles": "CC(C)C1=CC=C(C=C1)C2(OCC(O2)CO)C", "cid": 43112, "name": "Compound_43112", "mw": 236.31 }, { "smiles": "CC1COC(O1)(C)C2=CC=C(C=C2)Cl", "cid": 43113, "name": "Compound_43113", "mw": 212.68 }, { "smiles": "C1C=C[C@H]2CC3=C([C@@H]1[C@H]2N)C=CC(=C3)Cl.Cl", "cid": 43114, "name": "Compound_43114", "mw": 256.18 }, { "smiles": "CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O.OS(=O)(=O)O", "cid": 43116, "name": "Compound_43116", "mw": 852.02 }, { "smiles": "CC(C)[NH2+]CCCC(=O)C1=CC=C(C=C1)F.[Cl-]", "cid": 43117, "name": "Compound_43117", "mw": 259.75 }, { "smiles": "CC(C)NCCCC(=O)C1=CC=C(C=C1)F", "cid": 43118, "name": "Compound_43118", "mw": 223.29 }, { "smiles": "C=CCN(CCCC(=O)C1=CC=C(C=C1)F)CC=C", "cid": 43119, "name": "Compound_43119", "mw": 261.34 }, { "smiles": "C1CN=C(N1)NCCCC(=O)C2=CC=C(C=C2)F", "cid": 43120, "name": "Compound_43120", "mw": 249.29 }, { "smiles": "C1CCC(C1)[NH2+]CCCC(=O)C2=CC=C(C=C2)F.[Cl-]", "cid": 43121, "name": "Compound_43121", "mw": 285.79 }, { "smiles": "C1CCC(C1)NCCCC(=O)C2=CC=C(C=C2)F", "cid": 43122, "name": "Compound_43122", "mw": 249.33 }, { "smiles": "C1CCC(CC1)[NH2+]CCCC(=O)C2=CC=C(C=C2)F.[Cl-]", "cid": 43123, "name": "Compound_43123", "mw": 299.82 }, { "smiles": "C1CCC(CC1)NCCCC(=O)C2=CC=C(C=C2)F", "cid": 43124, "name": "Compound_43124", "mw": 263.36 }, { "smiles": "C[NH+](CCCC(=O)C1=CC=C(C=C1)F)C2CCCCC2.[Cl-]", "cid": 43125, "name": "Compound_43125", "mw": 313.84 }, { "smiles": "CN(CCCC(=O)C1=CC=C(C=C1)F)C2CCCCC2", "cid": 43126, "name": "Compound_43126", "mw": 277.38 }, { "smiles": "C1CCN(C1)CCCC(=O)C2=CC=C(C=C2)F", "cid": 43128, "name": "Compound_43128", "mw": 235.3 }, { "smiles": "C1CCC[NH+](CC1)CCCC(=O)C2=CC=C(C=C2)F.[Cl-]", "cid": 43129, "name": "Compound_43129", "mw": 299.82 }, { "smiles": "C1CCCN(CC1)CCCC(=O)C2=CC=C(C=C2)F", "cid": 43130, "name": "Compound_43130", "mw": 263.36 }, { "smiles": "C1CCN(C1)CCCC(=O)C2=CC=CC=C2", "cid": 43131, "name": "Compound_43131", "mw": 217.31 }, { "smiles": "CC1=CC=C(C=C1)C(=O)CCCN2CCCC2", "cid": 43132, "name": "Compound_43132", "mw": 231.34 }, { "smiles": "CSC1=CC=C(C=C1)C(=O)CCCN2CCCC2", "cid": 43133, "name": "Compound_43133", "mw": 263.41 }, { "smiles": "CS(=O)(=O)C1=CC=C(C=C1)C(=O)CCCN2CCCC2", "cid": 43134, "name": "Compound_43134", "mw": 295.4 }, { "smiles": "C1CCN(C1)CCCC(=O)C2=CC=C(C=C2)C3=CC=CC=C3", "cid": 43135, "name": "Compound_43135", "mw": 293.41 }, { "smiles": "C1CC[NH+](C1)CCCC(=O)C2=CC3=CC=CC=C3C=C2.[Cl-]", "cid": 43136, "name": "Compound_43136", "mw": 303.83 }, { "smiles": "C1CCN(C1)CCCC(=O)C2=CC3=CC=CC=C3C=C2", "cid": 43137, "name": "Compound_43137", "mw": 267.37 }, { "smiles": "C1CCN(C1)CCCC(=O)C2=CC3=C(C=C2)OCCO3", "cid": 43139, "name": "Compound_43139", "mw": 275.35 }, { "smiles": "C1CC[NH+](C1)CCCC(=O)C2=CC=NC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 43140, "name": "Compound_43140", "mw": 410.42 }, { "smiles": "C1CCN(C1)CCCC(=O)C2=CC=NC=C2", "cid": 43141, "name": "Compound_43141", "mw": 218.3 }, { "smiles": "CC1CCC([NH+]1CCCC(=O)C2=CC=C(C=C2)F)C.[Cl-]", "cid": 43142, "name": "Compound_43142", "mw": 299.82 }, { "smiles": "CC1CCC(N1CCCC(=O)C2=CC=C(C=C2)F)C", "cid": 43143, "name": "Compound_43143", "mw": 263.36 }, { "smiles": "C1CC(=O)N(C1)CCCC(=O)C2=CC=C(C=C2)F", "cid": 43144, "name": "Compound_43144", "mw": 249.28 }, { "smiles": "CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C.COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl", "cid": 43145, "name": "Compound_43145", "mw": 650.01 }, { "smiles": "CCCC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2", "cid": 43146, "name": "Compound_43146", "mw": 251.33 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)NC(=O)CCC(=O)O", "cid": 43147, "name": "Compound_43147", "mw": 281.31 }, { "smiles": "CN1CCN(CC1)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)Cl", "cid": 43148, "name": "Compound_43148", "mw": 314.8 }, { "smiles": "CC(C)NCC(COC1=CC=C(C=C1)CCNC(=O)OC)O.CC(C)NCC(COC1=CC=C(C=C1)CCNC(=O)OC)O.OS(=O)(=O)O", "cid": 43149, "name": "Compound_43149", "mw": 718.87 }, { "smiles": "CC(C)NCC(COC1=CC=C(C=C1)CCNC(=O)OC)O", "cid": 43150, "name": "Compound_43150", "mw": 310.39 }, { "smiles": "CCC1=CC2=C(C3=CC=CC=C3C=C2)C4=CC=CC=C41", "cid": 43151, "name": "Compound_43151", "mw": 256.35 }, { "smiles": "CN(C)N=NC1=CC=C(C=C1)C=CC(=O)O", "cid": 43152, "name": "Compound_43152", "mw": 219.24 }, { "smiles": "C1=CC2C(C(C1O2)C(=O)[O-])C(=O)[O-].[K+].[K+]", "cid": 43153, "name": "Compound_43153", "mw": 260.33 }, { "smiles": "C1=CC2C(C(C1O2)C(=O)O)C(=O)O", "cid": 43154, "name": "Compound_43154", "mw": 184.15 }, { "smiles": "CCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42)OC.CS(=O)(=O)[O-]", "cid": 43155, "name": "Compound_43155", "mw": 531.66 }, { "smiles": "CCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42)OC", "cid": 43156, "name": "Compound_43156", "mw": 435.55 }, { "smiles": "C#CC1=CNC(=O)NC1=O", "cid": 43157, "name": "Compound_43157", "mw": 136.11 }, { "smiles": "C[C@H]([C@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN)O", "cid": 43158, "name": "Compound_43158", "mw": 272.33 }, { "smiles": "CCCCCCCCCCCCCCC(C(=O)OCCN)S(=O)(=O)O", "cid": 43159, "name": "Compound_43159", "mw": 379.56 }, { "smiles": "CCCCCCCCC(C(=O)OCCOCCN)S(=O)(=O)O", "cid": 43160, "name": "Compound_43160", "mw": 339.45 }, { "smiles": "CCCCCCCCCCCCCCC(C(=O)OCCOCCN)S(=O)(=O)O", "cid": 43161, "name": "Compound_43161", "mw": 423.62 }, { "smiles": "CCCCCCCCCCC(C(=O)OCCNC)S(=O)(=O)O", "cid": 43162, "name": "Compound_43162", "mw": 337.48 }, { "smiles": "CCCCCCCCCCC(C(=O)OCCN(C)C)S(=O)(=O)O", "cid": 43163, "name": "Compound_43163", "mw": 351.51 }, { "smiles": "CCCCCCCCCCCCCCC(C(=O)OCC[N+](C)(C)C)S(=O)(=O)[O-]", "cid": 43164, "name": "Compound_43164", "mw": 421.64 }, { "smiles": "CCN(CC)CC1CC2(CC(OC2=O)CN(CC)CC)C(=O)O1", "cid": 43166, "name": "Compound_43166", "mw": 326.44 }, { "smiles": "C1CCN(CC1)CC2CC3(CC(OC3=O)CN4CCCCC4)C(=O)O2", "cid": 43167, "name": "Compound_43167", "mw": 350.46 }, { "smiles": "C1COCCN1CC2CC3(CC(OC3=O)CN4CCOCC4)C(=O)O2", "cid": 43168, "name": "Compound_43168", "mw": 354.4 }, { "smiles": "C1CN(CCN1CCN2CCN(CC2)CCCl)CCCl.Cl.Cl.Cl.Cl", "cid": 43169, "name": "Compound_43169", "mw": 469.16 }, { "smiles": "C1CN(CCN1CCN2CCN(CC2)CCCl)CCCl", "cid": 43170, "name": "Compound_43170", "mw": 323.31 }, { "smiles": "C1COP2(=S)OCCN1CCO2", "cid": 43171, "name": "Compound_43171", "mw": 209.21 }, { "smiles": "C1COCCN1C(C(Cl)(Cl)Cl)NC=O", "cid": 43172, "name": "Compound_43172", "mw": 261.54 }, { "smiles": "C1=CC=C2C=C(C(=CC2=C1)C(=O)NCC[NH3+])O.[Cl-]", "cid": 43173, "name": "Compound_43173", "mw": 266.73 }, { "smiles": "C1=CC=C2C=C(C(=CC2=C1)C(=O)NCCN)O", "cid": 43174, "name": "Compound_43174", "mw": 230.27 }, { "smiles": "C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Ca+2]", "cid": 43175, "name": "Compound_43175", "mw": 251.18 }, { "smiles": "CCCCCCCCCC1=CC(=C(C=C1)O)Cl", "cid": 43176, "name": "Compound_43176", "mw": 254.8 }, { "smiles": "CCCCCCCC[N+](C)(C)C1=CC(=CC=C1)O.[I-]", "cid": 43178, "name": "Compound_43178", "mw": 377.31 }, { "smiles": "CCCCCCCCOC[N+](C)(C)C1=CC(=CC=C1)O.[Cl-]", "cid": 43180, "name": "Compound_43180", "mw": 315.88 }, { "smiles": "C[N+](C)(C)C1=CC=CC2=NSN=C21.[I-]", "cid": 43182, "name": "Compound_43182", "mw": 321.19 }, { "smiles": "C[N+](C)(C)C1=CC2=NSN=C2C=C1.[I-]", "cid": 43184, "name": "Compound_43184", "mw": 321.19 }, { "smiles": "C1=C[C@@H]([C@H](C(=C1)C=O)N)O", "cid": 43186, "name": "Compound_43186", "mw": 139.15 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC=CC=C4Cl", "cid": 43187, "name": "Compound_43187", "mw": 468.34 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC(=CC=C4)Cl", "cid": 43188, "name": "Compound_43188", "mw": 468.34 }, { "smiles": "CCCCCCOC(=O)OC1=CC=C(C=C1)I", "cid": 43189, "name": "Compound_43189", "mw": 348.18 }, { "smiles": "CCC(CC1=CC=C(C=C1)I)CO", "cid": 43190, "name": "Compound_43190", "mw": 290.14 }, { "smiles": "CC(=O)NC1=C(C=C(C(=C1I)CO)I)I", "cid": 43191, "name": "Compound_43191", "mw": 542.88 }, { "smiles": "CCCCCCCCOC(=O)OC1=CC=C(C=C1)I", "cid": 43192, "name": "Compound_43192", "mw": 376.23 }, { "smiles": "CCOC(=O)OCC1=CC=C(C=C1)I", "cid": 43193, "name": "Compound_43193", "mw": 306.1 }, { "smiles": "CC(C)COC(=O)OCC1=CC=C(C=C1)I", "cid": 43194, "name": "Compound_43194", "mw": 334.15 }, { "smiles": "COCCOC(=O)OCC1=CC=C(C=C1)I", "cid": 43195, "name": "Compound_43195", "mw": 336.12 }, { "smiles": "CCCCCOC(=O)OCC1=CC=C(C=C1)I", "cid": 43196, "name": "Compound_43196", "mw": 348.18 }, { "smiles": "CCCCCCOC(=O)OCC1=CC=C(C=C1)I", "cid": 43197, "name": "Compound_43197", "mw": 362.21 }, { "smiles": "CCCC(CC)OC(=O)OCC1=CC=C(C=C1)I", "cid": 43198, "name": "Compound_43198", "mw": 362.21 }, { "smiles": "CC(C)CC(C)OC(=O)OCC1=CC=C(C=C1)I", "cid": 43199, "name": "Compound_43199", "mw": 362.21 }, { "smiles": "CCCCC(CC)COC(=O)OCC1=CC=C(C=C1)I", "cid": 43200, "name": "Compound_43200", "mw": 390.26 }, { "smiles": "CCOC(=O)CC(C)OC(=O)OCC1=CC=C(C=C1)I", "cid": 43201, "name": "Compound_43201", "mw": 392.19 }, { "smiles": "CCOC(=O)OCCC1=CC=C(C=C1)I", "cid": 43202, "name": "Compound_43202", "mw": 320.13 }, { "smiles": "CCCCCCOC(=O)OCCC1=CC=C(C=C1)I", "cid": 43203, "name": "Compound_43203", "mw": 376.23 }, { "smiles": "CCOC(=O)OCCCC1=CC=C(C=C1)I", "cid": 43204, "name": "Compound_43204", "mw": 334.15 }, { "smiles": "CCCCCCOC(=O)OCCCC1=CC=C(C=C1)I", "cid": 43205, "name": "Compound_43205", "mw": 390.26 }, { "smiles": "CC(CCO)C1=CC=C(C=C1)I", "cid": 43206, "name": "Compound_43206", "mw": 276.12 }, { "smiles": "CCOC(=O)OCCC(C)C1=CC=C(C=C1)I", "cid": 43207, "name": "Compound_43207", "mw": 348.18 }, { "smiles": "CC(C)OC(=O)OCCC(C)C1=CC=C(C=C1)I", "cid": 43208, "name": "Compound_43208", "mw": 362.21 }, { "smiles": "CCCCCCOC(=O)OCCC(C)C1=CC=C(C=C1)I", "cid": 43209, "name": "Compound_43209", "mw": 404.29 }, { "smiles": "CCC(CC1=CC=C(C=C1)I)COC(=O)OCC", "cid": 43210, "name": "Compound_43210", "mw": 362.21 }, { "smiles": "CCCCOC(=O)OCC(CC)CC1=CC=C(C=C1)I", "cid": 43211, "name": "Compound_43211", "mw": 390.26 }, { "smiles": "CCCCCCOC(=O)OCC1=CC(=CC(=C1)I)I", "cid": 43212, "name": "Compound_43212", "mw": 488.1 }, { "smiles": "CC1CC(C(C1O)O)C2=NC(=CS2)C(=O)N", "cid": 43213, "name": "Compound_43213", "mw": 242.3 }, { "smiles": "CN1CCC(=C2C3=CC=CC=C3OC4=C2C=C(C=C4)Cl)CC1.CS(=O)(=O)O", "cid": 43214, "name": "Compound_43214", "mw": 407.92 }, { "smiles": "CN1CCC(=C2C3=CC=CC=C3OC4=C2C=C(C=C4)Cl)CC1", "cid": 43215, "name": "Compound_43215", "mw": 311.81 }, { "smiles": "CCCC1=CC=CC=C1OCC(CNC(C)C)O", "cid": 43216, "name": "Compound_43216", "mw": 251.37 }, { "smiles": "CC(=O)O[C@@H]1[C@@H]([C@]2(CCC3C([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)OC(=O)CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O)C)C)C6=CC(=O)OC=C6", "cid": 43217, "name": "Compound_43217", "mw": 754.92 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)OC2=CC(=C(C=C2Cl)Cl)Cl", "cid": 43218, "name": "Compound_43218", "mw": 342.44 }, { "smiles": "C1=CC(=C(C=C1OC2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl", "cid": 43219, "name": "Compound_43219", "mw": 342.44 }, { "smiles": "CC1(O[C@@H]2CC3C4C[C@@H](C5=CC(=O)C=CC5([C@]4(C(CC3([C@@]2(O1)C(=O)C(OC)OC)C)O)F)C)F)C", "cid": 43220, "name": "Compound_43220", "mw": 496.55 }, { "smiles": "CC(C)C1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O", "cid": 43221, "name": "Compound_43221", "mw": 270.28 }, { "smiles": "CC(C)CCCC(C)C(=O)O", "cid": 43222, "name": "Compound_43222", "mw": 158.24 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2C3CC[NH2+]CC3.[Cl-]", "cid": 43223, "name": "Compound_43223", "mw": 266.77 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2C3CCNCC3", "cid": 43224, "name": "Compound_43224", "mw": 230.31 }, { "smiles": "CC1(SCCS1)CCC2(SCCS2)C", "cid": 43225, "name": "Compound_43225", "mw": 266.52 }, { "smiles": "C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl", "cid": 43226, "name": "Compound_43226", "mw": 331.2 }, { "smiles": "CC(=O)C1=CC=CC=C1OCCN2CCCCC2", "cid": 43227, "name": "Compound_43227", "mw": 247.34 }, { "smiles": "CCOC(=O)C(C#N)N=NC1=CC=C(C=C1)Cl", "cid": 43228, "name": "Compound_43228", "mw": 251.67 }, { "smiles": "COC(=O)C(C#N)N=NC1=CC=C(C=C1)Cl", "cid": 43230, "name": "Compound_43230", "mw": 237.65 }, { "smiles": "C1=C(C(=CC(=C1N)S(=O)(=O)N)S(=O)(=O)N)C(=C(Cl)Cl)Cl", "cid": 43231, "name": "Compound_43231", "mw": 380.66 }, { "smiles": "C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl", "cid": 43233, "name": "Compound_43233", "mw": 300.14 }, { "smiles": "CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl", "cid": 43234, "name": "Compound_43234", "mw": 342.23 }, { "smiles": "CCCCCCCCCCCCCCCCNC(=O)C(CCCCN)N", "cid": 43235, "name": "Compound_43235", "mw": 369.64 }, { "smiles": "C1=C(C=C(C=C1Cl)Cl)CO", "cid": 43236, "name": "Compound_43236", "mw": 177.03 }, { "smiles": "COC1=CC2=C3C4=C(C=CC(=C4)OC)C5=C(C3=C6C=C(C=CC6=C2C=C1)OC)C=C(C=C5)OC", "cid": 43237, "name": "Compound_43237", "mw": 448.52 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "cid": 43238, "name": "Compound_43238", "mw": 326.44 }, { "smiles": "CCOP(=S)(OCC)OC1=CC(=C(C(=C1)Cl)Cl)SC", "cid": 43239, "name": "Compound_43239", "mw": 361.25 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C(C(C2=CC=CC=C2)O)O", "cid": 43240, "name": "Compound_43240", "mw": 271.32 }, { "smiles": "C(CCCC(=O)O)CCC(=O)CCl", "cid": 43241, "name": "Compound_43241", "mw": 206.67 }, { "smiles": "COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(C3=CC=CC=C3)O", "cid": 43242, "name": "Compound_43242", "mw": 297.31 }, { "smiles": "CC1=C(CC=CC1)C(C)C", "cid": 43243, "name": "Compound_43243", "mw": 136.24 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)[C@@H]([C@H]5O)O)C=C2", "cid": 43244, "name": "Compound_43244", "mw": 302.33 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)[C@H]([C@H]5O)O)C=C2", "cid": 43245, "name": "Compound_43245", "mw": 302.33 }, { "smiles": "CCC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)O", "cid": 43246, "name": "Compound_43246", "mw": 254.28 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NCC2=CC=CO2", "cid": 43247, "name": "Compound_43247", "mw": 291.3 }, { "smiles": "C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)C3=C(C2=O)C(=CC=C3)S(=O)(=O)[O-].[Na+]", "cid": 43248, "name": "Compound_43248", "mw": 355.26 }, { "smiles": "CCC12CCC3C(C1C=C[C@]2(C#C)O)CCC4=CC(=O)CCC34", "cid": 43249, "name": "Compound_43249", "mw": 310.44 }, { "smiles": "CCC(C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C", "cid": 43250, "name": "Compound_43250", "mw": 426.77 }, { "smiles": "CS(=O)(=O)NC(=O)CCCC=CC[C@@H]1[C@H]([C@@H](CC1=O)O)C=C[C@H](COC2=CC=CC=C2)O", "cid": 43251, "name": "Compound_43251", "mw": 465.57 }, { "smiles": "C([C@@H](C(=O)[O-])NC(=O)CP(=O)([O-])[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]", "cid": 43252, "name": "Compound_43252", "mw": 343.05 }, { "smiles": "CC1=C(C=C(C=C1)C(C2=CC(=C(C=C2)C)C)C(Cl)(Cl)Cl)C", "cid": 43253, "name": "Compound_43253", "mw": 341.71 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C4=CC=CC5=C4C3=CC6=CC=CC=C56", "cid": 43254, "name": "Compound_43254", "mw": 302.38 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C2C=C(C=C3)Cl", "cid": 43255, "name": "Compound_43255", "mw": 237.08 }, { "smiles": "C(C(=O)O)N(C(=O)N)N=O", "cid": 43256, "name": "Compound_43256", "mw": 147.09 }, { "smiles": "CC[N+](C)(CC)C1=CC(=CC=C1)OC(=O)NC.[I-]", "cid": 43257, "name": "Compound_43257", "mw": 364.23 }, { "smiles": "COC1=CC(=C(C=C1)OC)C(C[NH3+])O.[Cl-]", "cid": 43259, "name": "Compound_43259", "mw": 233.69 }, { "smiles": "COC1=CC(=C(C=C1)OC)C(CN)O", "cid": 43260, "name": "Compound_43260", "mw": 197.23 }, { "smiles": "CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)C(CO)O)OCCCN(C)C)C.Cl", "cid": 43261, "name": "Compound_43261", "mw": 341.83 }, { "smiles": "CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)C(CO)O)OCCCN(C)C)C", "cid": 43262, "name": "Compound_43262", "mw": 305.37 }, { "smiles": "CCCC(C)OC(=O)CCC", "cid": 43263, "name": "Compound_43263", "mw": 158.24 }, { "smiles": "COC1=C(C(=C(C=C1)C2=CC=C(C(=O)C=C2)OC)OC)OC", "cid": 43264, "name": "Compound_43264", "mw": 302.33 }, { "smiles": "CC(CN1CCOCC1)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 43265, "name": "Compound_43265", "mw": 339.39 }, { "smiles": "CC(CCN1CCOCC1)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 43266, "name": "Compound_43266", "mw": 353.42 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCOCC2", "cid": 43267, "name": "Compound_43267", "mw": 339.39 }, { "smiles": "CNC1=C(C=C(C=C1Cl)C(=O)NC2CC2)Cl", "cid": 43268, "name": "Compound_43268", "mw": 259.14 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)N", "cid": 43269, "name": "Compound_43269", "mw": 193.25 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C6C(C5=CC=C4)O6", "cid": 43270, "name": "Compound_43270", "mw": 268.31 }, { "smiles": "CC#CC[N+](C)(C)C.[I-]", "cid": 43271, "name": "Compound_43271", "mw": 239.1 }, { "smiles": "CC(C)CCNC(=O)OCCCl", "cid": 43273, "name": "Compound_43273", "mw": 193.67 }, { "smiles": "CCCCNC(=O)OCCCl", "cid": 43274, "name": "Compound_43274", "mw": 179.65 }, { "smiles": "CC(C)C(C1=CC=CC=C1)(C(=O)OCCC[NH+](C)C)O.[Cl-]", "cid": 43275, "name": "Compound_43275", "mw": 315.84 }, { "smiles": "CC(C)C(C1=CC=CC=C1)(C(=O)OCCCN(C)C)O", "cid": 43276, "name": "Compound_43276", "mw": 279.38 }, { "smiles": "C1=CC(=CC=C1NC(=O)OCCCl)[N+](=O)[O-]", "cid": 43280, "name": "Compound_43280", "mw": 244.63 }, { "smiles": "C1COCCN1CCCNC(=O)OCCCl", "cid": 43281, "name": "Compound_43281", "mw": 250.73 }, { "smiles": "CC(C)OCCCNC(=O)OCCCl", "cid": 43282, "name": "Compound_43282", "mw": 223.7 }, { "smiles": "CCC(CCC[NH+](CC)CCC1=CC=CC=C1)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC.[Cl-]", "cid": 43283, "name": "Compound_43283", "mw": 480.05 }, { "smiles": "CCC(CCCN(CC)CCC1=CC=CC=C1)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 43284, "name": "Compound_43284", "mw": 443.58 }, { "smiles": "CC[NH+](CCCCO)CCC1=CNC2=C1C=C(C=C2)OCC3=CC=CC=C3.[Cl-]", "cid": 43285, "name": "Compound_43285", "mw": 402.97 }, { "smiles": "CCN(CCCCO)CCC1=CNC2=C1C=C(C=C2)OCC3=CC=CC=C3", "cid": 43286, "name": "Compound_43286", "mw": 366.51 }, { "smiles": "CC[NH+](CCCCOC(=O)C)CCC1=CNC2=C1C=C(C=C2)OC.[Cl-]", "cid": 43287, "name": "Compound_43287", "mw": 368.91 }, { "smiles": "CCN(CCCCOC(=O)C)CCC1=CNC2=C1C=C(C=C2)OC", "cid": 43288, "name": "Compound_43288", "mw": 332.44 }, { "smiles": "CC[NH+](CCCCO)CCC1=CNC2=C1C=C(C=C2)OC.[Cl-]", "cid": 43289, "name": "Compound_43289", "mw": 326.87 }, { "smiles": "CCN(CCCCO)CCC1=CNC2=C1C=C(C=C2)OC", "cid": 43290, "name": "Compound_43290", "mw": 290.41 }, { "smiles": "CCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 43294, "name": "Compound_43294", "mw": 356.89 }, { "smiles": "CCCOC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", "cid": 43295, "name": "Compound_43295", "mw": 320.43 }, { "smiles": "CC(CN1CCN(CC1)CCOCCO)CN2C3=CC=CC=C3SC4=CC=CC=C42.Cl.Cl", "cid": 43296, "name": "Compound_43296", "mw": 500.54 }, { "smiles": "C1=CC=C2C(=C1)C=C(N2)[N+](=O)[O-]", "cid": 43297, "name": "Compound_43297", "mw": 162.15 }, { "smiles": "CC(=C(C)C(=O)NC1CC1)C2=CC=C(C=C2)F", "cid": 43298, "name": "Compound_43298", "mw": 233.29 }, { "smiles": "CC(=C(C)C(=O)NC1CC1)C2=CC=C(C=C2)Cl", "cid": 43299, "name": "Compound_43299", "mw": 249.74 }, { "smiles": "CC(=C(C)C(=O)NC1CC1)C2=CC=C(C=C2)Br", "cid": 43300, "name": "Compound_43300", "mw": 294.19 }, { "smiles": "CC(=C(C)C(=O)NCC=C)C1=CC=C(C=C1)F", "cid": 43301, "name": "Compound_43301", "mw": 233.29 }, { "smiles": "CC(=C(C)C(=O)NCC=C)C1=CC=C(C=C1)Br", "cid": 43303, "name": "Compound_43303", "mw": 294.19 }, { "smiles": "CC1=CC=C(C=C1)C(=C(C)C(=O)NCC=C)C", "cid": 43304, "name": "Compound_43304", "mw": 229.32 }, { "smiles": "CC(=C(C)C(=O)NCC#C)C1=CC=C(C=C1)F", "cid": 43306, "name": "Compound_43306", "mw": 231.27 }, { "smiles": "CC(=C(C)C(=O)NCC#C)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 43309, "name": "Compound_43309", "mw": 303.36 }, { "smiles": "CC(=C(C)C(=O)NC1CC1)C2=CC=C(C=C2)OC", "cid": 43310, "name": "Compound_43310", "mw": 245.32 }, { "smiles": "CC(=C(C)C(=O)NCC=C)C1=CC=C(C=C1)OC", "cid": 43311, "name": "Compound_43311", "mw": 245.32 }, { "smiles": "C1CC(C1)C(=O)NC2=CC3=C(C=C2)C4=CC=CC=C4C3", "cid": 43312, "name": "Compound_43312", "mw": 263.34 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)NC(=O)C(Cl)(Cl)Cl", "cid": 43313, "name": "Compound_43313", "mw": 326.61 }, { "smiles": "COCC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2", "cid": 43314, "name": "Compound_43314", "mw": 253.3 }, { "smiles": "COC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2", "cid": 43315, "name": "Compound_43315", "mw": 239.27 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)NC(=O)OC4=CC=CC=C4", "cid": 43316, "name": "Compound_43316", "mw": 301.34 }, { "smiles": "C1CC1C(=O)NC2=CC3=C(C=C2)C4=CC=CC=C4C3", "cid": 43317, "name": "Compound_43317", "mw": 249.31 }, { "smiles": "C=CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2", "cid": 43318, "name": "Compound_43318", "mw": 235.29 }, { "smiles": "CC(=C)C(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2", "cid": 43319, "name": "Compound_43319", "mw": 249.31 }, { "smiles": "CC=CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2", "cid": 43320, "name": "Compound_43320", "mw": 249.31 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)NC(=O)C4=CC=C(C=C4)C5=CC=CC=C5", "cid": 43321, "name": "Compound_43321", "mw": 361.44 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 43322, "name": "Compound_43322", "mw": 356.89 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCCC2", "cid": 43323, "name": "Compound_43323", "mw": 320.43 }, { "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 43324, "name": "Compound_43324", "mw": 356.89 }, { "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCCC2", "cid": 43325, "name": "Compound_43325", "mw": 320.43 }, { "smiles": "CCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 43326, "name": "Compound_43326", "mw": 370.92 }, { "smiles": "CCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", "cid": 43327, "name": "Compound_43327", "mw": 334.46 }, { "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 43328, "name": "Compound_43328", "mw": 370.92 }, { "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCCC2", "cid": 43329, "name": "Compound_43329", "mw": 334.46 }, { "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 43330, "name": "Compound_43330", "mw": 370.92 }, { "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCCC2", "cid": 43331, "name": "Compound_43331", "mw": 334.46 }, { "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 43332, "name": "Compound_43332", "mw": 384.95 }, { "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", "cid": 43333, "name": "Compound_43333", "mw": 348.49 }, { "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 43334, "name": "Compound_43334", "mw": 384.95 }, { "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCCC2", "cid": 43335, "name": "Compound_43335", "mw": 348.49 }, { "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 43336, "name": "Compound_43336", "mw": 384.95 }, { "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCCC2", "cid": 43337, "name": "Compound_43337", "mw": 348.49 }, { "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 43338, "name": "Compound_43338", "mw": 398.98 }, { "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", "cid": 43339, "name": "Compound_43339", "mw": 362.51 }, { "smiles": "CCCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 43340, "name": "Compound_43340", "mw": 427.03 }, { "smiles": "CCCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", "cid": 43341, "name": "Compound_43341", "mw": 390.57 }, { "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 43342, "name": "Compound_43342", "mw": 413.0 }, { "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", "cid": 43343, "name": "Compound_43343", "mw": 376.54 }, { "smiles": "CC(C)(C)N=C(NC#N)NC1=CN=CC=C1", "cid": 43344, "name": "Compound_43344", "mw": 217.28 }, { "smiles": "CCC(C)(C)N=C(NC#N)NC1=CN=CC=C1", "cid": 43345, "name": "Compound_43345", "mw": 231.3 }, { "smiles": "CCC(CC)N=C(NC#N)NC1=CN=CC=C1", "cid": 43346, "name": "Compound_43346", "mw": 231.3 }, { "smiles": "CC(C(C)(C)C)N=C(NC#N)NC1=CN=CC=C1", "cid": 43347, "name": "Compound_43347", "mw": 245.33 }, { "smiles": "CC(C)(C)N=C(NC#N)NC1=CC(=CN=C1)Br", "cid": 43348, "name": "Compound_43348", "mw": 296.17 }, { "smiles": "CC(C)(C)N=C(NC#N)NC1=CN=C(C=C1)OC", "cid": 43349, "name": "Compound_43349", "mw": 247.3 }, { "smiles": "CC(C)(C)N=C(NC#N)NC1=CC=CC=N1", "cid": 43350, "name": "Compound_43350", "mw": 217.28 }, { "smiles": "C1CCC(C1)N=C(NC#N)NC2=CN=CC=C2", "cid": 43351, "name": "Compound_43351", "mw": 229.29 }, { "smiles": "CC(=C)CN=C(NC#N)NC1=CN=CC=C1", "cid": 43352, "name": "Compound_43352", "mw": 215.26 }, { "smiles": "CCC(C)(C)N=C(NC#N)NC1=CC=NC=C1", "cid": 43353, "name": "Compound_43353", "mw": 231.3 }, { "smiles": "CCC(CC)N=C(NC#N)NC1=CC=NC=C1", "cid": 43354, "name": "Compound_43354", "mw": 231.3 }, { "smiles": "C1CCCC(CCC1)N=C(NC#N)NC2=CC=NC=C2", "cid": 43355, "name": "Compound_43355", "mw": 271.37 }, { "smiles": "C1=CC=C(C=C1)CN=C(NC#N)NC2=CC=NC=C2", "cid": 43356, "name": "Compound_43356", "mw": 251.29 }, { "smiles": "CCC(C)(C)N=C(NC#N)NC1=C(N=C(C=C1C)C)C", "cid": 43357, "name": "Compound_43357", "mw": 273.38 }, { "smiles": "CC1=CC=CC=C1NC(C2=CC=CC=C2)C(=O)O", "cid": 43358, "name": "Compound_43358", "mw": 241.29 }, { "smiles": "CC1=CC(=C(O1)C)C(=O)N(C2CCCCC2)OC", "cid": 43359, "name": "Compound_43359", "mw": 251.33 }, { "smiles": "CC[NH+]1CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O.[Cl-]", "cid": 43360, "name": "Compound_43360", "mw": 353.89 }, { "smiles": "CCN1CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O", "cid": 43361, "name": "Compound_43361", "mw": 317.43 }, { "smiles": "C1=C(ONC1=O)C(C(=O)O)N.O", "cid": 43362, "name": "Compound_43362", "mw": 176.13 }, { "smiles": "CC1(C2CCC1(C(=O)C2C3SCCS3)C)C", "cid": 43363, "name": "Compound_43363", "mw": 256.44 }, { "smiles": "C1CC2=CC=CC=C2C(=O)C1C3SCCS3", "cid": 43364, "name": "Compound_43364", "mw": 250.39 }, { "smiles": "COC1=CC=CC=C1N2C(=O)OC(=N2)OC", "cid": 43365, "name": "Compound_43365", "mw": 222.2 }, { "smiles": "CC1=C2C(=O)C=C(OC2=C(C=C1)C)C", "cid": 43366, "name": "Compound_43366", "mw": 188.23 }, { "smiles": "CC(CNC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C)O", "cid": 43367, "name": "Compound_43367", "mw": 267.29 }, { "smiles": "CNN(C)C.Cl", "cid": 43368, "name": "Compound_43368", "mw": 110.59 }, { "smiles": "CNN(C)C", "cid": 43369, "name": "Compound_43369", "mw": 74.13 }, { "smiles": "C1=CC2=C(C(=C1)N)C(=N)C=C(C2=O)N", "cid": 43370, "name": "Compound_43370", "mw": 187.2 }, { "smiles": "CC(=O)CN(CC(=O)C)N=O", "cid": 43371, "name": "Compound_43371", "mw": 158.16 }, { "smiles": "CCO[Si](CCOCC[Si](OCC)(OCC)OCC)(OCC)OCC", "cid": 43372, "name": "Compound_43372", "mw": 398.65 }, { "smiles": "CCC[C@@]1(CC[C@@H]2C1(CC[C@H]3C2CCC4=CC(=O)CCC34C)C)O", "cid": 43373, "name": "Compound_43373", "mw": 330.51 }, { "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C1=CC=CC=C1)O[Si](C)(C)O[Si](C)(C2=CC=CC=C2)O[Si](C)(C)O[Si](C)(C3=CC=CC=C3)O[Si](C)(C)C", "cid": 43374, "name": "Compound_43374", "mw": 793.52 }, { "smiles": "CCO[Si](CCOC=C)(OCC)OCC", "cid": 43375, "name": "Compound_43375", "mw": 234.37 }, { "smiles": "COC1=C(C=C(C(=C1)C=O)Br)O", "cid": 43376, "name": "Compound_43376", "mw": 231.04 }, { "smiles": "C[NH+](C)CCOC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2.[Cl-]", "cid": 43377, "name": "Compound_43377", "mw": 326.27 }, { "smiles": "CN(C)CCOC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2", "cid": 43378, "name": "Compound_43378", "mw": 289.81 }, { "smiles": "C1=CC=C(C=C1)CC(CCl)OC(=O)N", "cid": 43379, "name": "Compound_43379", "mw": 213.66 }, { "smiles": "CN(C)C1=CC=C(C=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 43380, "name": "Compound_43380", "mw": 330.38 }, { "smiles": "CC(=O)C1(CCN(CC1)CCC2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C4CC4", "cid": 43381, "name": "Compound_43381", "mw": 390.53 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(O2)C(CC(=O)O)O)Cl", "cid": 43382, "name": "Compound_43382", "mw": 266.68 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@H]([C@H](C=C5)O)O)C=C2", "cid": 43383, "name": "Compound_43383", "mw": 286.33 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C(=O)C(=O)C5=CC=C4", "cid": 43384, "name": "Compound_43384", "mw": 282.3 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2[C@H]([C@@H](C5=CC=C4)O)O", "cid": 43385, "name": "Compound_43385", "mw": 286.33 }, { "smiles": "CCC(C)(C(=O)OCC1=C[NH+]=CC=C1)OC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl.[Cl-]", "cid": 43386, "name": "Compound_43386", "mw": 446.37 }, { "smiles": "CCC(C)(C(=O)OCC1=CN=CC=C1)OC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl", "cid": 43387, "name": "Compound_43387", "mw": 409.91 }, { "smiles": "CCOC1CCCO1", "cid": 43389, "name": "Compound_43389", "mw": 116.16 }, { "smiles": "CCOCC(OCC)OCC", "cid": 43390, "name": "Compound_43390", "mw": 162.23 }, { "smiles": "CC[NH+](CC)CCN1C2=C3C(=C(C=C2)C)SC4=C(C3=[N+]1[O-])C=CC(=C4)Cl.CS(=O)(=O)[O-]", "cid": 43391, "name": "Compound_43391", "mw": 484.04 }, { "smiles": "CC[NH+](CC)CCN1C2=C3C(=C(C=C2)CO)SC4=C(C3=[N+]1[O-])C=CC(=C4)Cl.CS(=O)(=O)[O-]", "cid": 43392, "name": "Compound_43392", "mw": 500.04 }, { "smiles": "CC(C)(C)C(=O)CC[N+](C)(C)C.[I-]", "cid": 43393, "name": "Compound_43393", "mw": 299.2 }, { "smiles": "CCC1=CC2=C(CCC(C2=O)C[NH+]3CCCCC3)C=C1.[Cl-]", "cid": 43395, "name": "Compound_43395", "mw": 307.86 }, { "smiles": "CCC1=CC2=C(CCC(C2=O)CN3CCCCC3)C=C1", "cid": 43396, "name": "Compound_43396", "mw": 271.4 }, { "smiles": "C1CC1NC(=O)C2=CC(=C(C(=C2)Cl)N)Cl", "cid": 43397, "name": "Compound_43397", "mw": 245.11 }, { "smiles": "CC(CC1=CC2=C(C(=C1)OC)OCO2)[NH3+].[Cl-]", "cid": 43398, "name": "Compound_43398", "mw": 245.71 }, { "smiles": "CN1C2=CC=CC=C2C(=C1C[NH3+])CC3=CC=CC=C3Cl.[Cl-]", "cid": 43399, "name": "Compound_43399", "mw": 321.25 }, { "smiles": "CN1C2=CC=CC=C2C(=C1CN)CC3=CC=CC=C3Cl", "cid": 43400, "name": "Compound_43400", "mw": 284.79 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(=O)N2CC(=O)O", "cid": 43402, "name": "Compound_43402", "mw": 205.17 }, { "smiles": "CN1CCCCC1CN2C3=CC=CC=C3C4=CC=CC=C42", "cid": 43403, "name": "Compound_43403", "mw": 278.4 }, { "smiles": "CN1CCC(CC1)CN2C3=CC=CC=C3C4=CC=CC=C42", "cid": 43404, "name": "Compound_43404", "mw": 278.4 }, { "smiles": "CN1CCCCC1CCN2C3=CC=CC=C3C4=CC=CC=C42", "cid": 43405, "name": "Compound_43405", "mw": 292.43 }, { "smiles": "CN1CCCC(C1)CN2C3=CC=CC=C3C4=CC=CC=C42", "cid": 43406, "name": "Compound_43406", "mw": 278.4 }, { "smiles": "COC1=C(C(=CC(=C1Cl)Cl)Cl)O", "cid": 43407, "name": "Compound_43407", "mw": 227.47 }, { "smiles": "CC(C)(C)C(=O)N1C=NC=N1", "cid": 43408, "name": "Compound_43408", "mw": 153.19 }, { "smiles": "CC(C)(C)OC(=O)C(C)(C1=CC=C(C=C1)Cl)[NH3+].[Cl-]", "cid": 43409, "name": "Compound_43409", "mw": 292.21 }, { "smiles": "CC(C)(C)OC(=O)C(C)(C1=CC=C(C=C1)Cl)N", "cid": 43410, "name": "Compound_43410", "mw": 255.74 }, { "smiles": "C1=CC(=C[C@H]2[C@@H]1C(=O)C=C(O2)C(=O)O)O", "cid": 43411, "name": "Compound_43411", "mw": 208.17 }, { "smiles": "C1=CC(=C[C@H]2[C@H]1C(=O)C=C(O2)C(=O)O)O", "cid": 43412, "name": "Compound_43412", "mw": 208.17 }, { "smiles": "CC(=O)OC1=C[C@H]2[C@H](C=C1)C(=O)C=C(O2)C(=O)O", "cid": 43413, "name": "Compound_43413", "mw": 250.21 }, { "smiles": "C1C(OC2C=C(C=CC2C1=O)O)C(=O)OCC=O", "cid": 43414, "name": "Compound_43414", "mw": 252.22 }, { "smiles": "CC(=O)OC1=CC2=C(C=C1)C(=C(O2)CC(=O)O)OC(=O)C", "cid": 43415, "name": "Compound_43415", "mw": 292.24 }, { "smiles": "CC(=O)OC1=CC2=C(C=C1)C(=C(O2)CC(=O)N)OC(=O)C", "cid": 43416, "name": "Compound_43416", "mw": 291.26 }, { "smiles": "CC(=O)OC1=CC2=C(C=C1)C(=C(O2)CC(=O)NC3=CC(=CC=C3)O)OC(=O)C", "cid": 43417, "name": "Compound_43417", "mw": 383.36 }, { "smiles": "CC(=O)OC1=CC2=C(C=C1)C(=C(O2)CC(=O)NC3=C(C=C(C=C3)Cl)Cl)OC(=O)C", "cid": 43418, "name": "Compound_43418", "mw": 436.25 }, { "smiles": "CC(=O)OC1=CC2=C(C=C1)C(=C(O2)CC(=O)NC3CCCCC3)OC(=O)C", "cid": 43419, "name": "Compound_43419", "mw": 373.41 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=C(C=CC=C3O2)CC(=O)O", "cid": 43420, "name": "Compound_43420", "mw": 253.26 }, { "smiles": "C1=CC(=C2C(=C1)OC(=N2)C3=CC=C(C=C3)Cl)CC(=O)O", "cid": 43421, "name": "Compound_43421", "mw": 287.7 }, { "smiles": "CC(C1=C2C(=CC=C1)N=C(O2)C3=CC=CC=C3)C(=O)O", "cid": 43422, "name": "Compound_43422", "mw": 267.28 }, { "smiles": "CC1=CC(=C(C=C1Cl)C(C)C)OCCCC[N+](C)(C)CC2=CC=C(O2)[N+](=O)[O-].[Br-]", "cid": 43423, "name": "Compound_43423", "mw": 489.84 }, { "smiles": "C[N+](C)(CCCCOC1=C(C=C(C=C1Br)Br)Br)CC2=CC=C(O2)Br.[Br-]", "cid": 43425, "name": "Compound_43425", "mw": 669.87 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCCCC[N+](C)(C)CC2=CC=C(O2)Br)Cl.[Br-]", "cid": 43427, "name": "Compound_43427", "mw": 523.74 }, { "smiles": "CC1=CC(=C(C=C1Cl)C(C)C)OCCCCC[N+](C)(C)CC2=CC=C(O2)[N+](=O)[O-].[Br-]", "cid": 43429, "name": "Compound_43429", "mw": 503.87 }, { "smiles": "C[N+](C)(CCCCCOC1=C(C=C(C=C1Br)Br)Br)CC2=CC=C(O2)Br.[Br-]", "cid": 43431, "name": "Compound_43431", "mw": 683.9 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCCCCC[N+](C)(C)CC2=CC=C(O2)Br)Cl.[Br-]", "cid": 43433, "name": "Compound_43433", "mw": 537.76 }, { "smiles": "C[N+](C)(CCCCCCOC1=C(C=C(C=C1Br)Br)Br)CC2=CC=C(O2)[N+](=O)[O-].[Br-]", "cid": 43435, "name": "Compound_43435", "mw": 664.03 }, { "smiles": "C[N+](C)(CCCCCCOC1=C(C=C(C=C1Br)Br)Br)CC2=CC=C(O2)Br.[Br-]", "cid": 43437, "name": "Compound_43437", "mw": 697.93 }, { "smiles": "CCCNC(=O)OC1C[NH+](C1)C(CC)(CC)C#C.[Cl-]", "cid": 43439, "name": "Compound_43439", "mw": 288.82 }, { "smiles": "CCCNC(=O)OC1CN(C1)C(CC)(CC)C#C", "cid": 43440, "name": "Compound_43440", "mw": 252.36 }, { "smiles": "CCC(CC)(C#C)[NH+]1CC(C1)OC(=O)NC2=CC=CC3=CC=CC=C32.[Cl-]", "cid": 43441, "name": "Compound_43441", "mw": 372.9 }, { "smiles": "CCC(CC)(C#C)N1CC(C1)OC(=O)NC2=CC=CC3=CC=CC=C32", "cid": 43442, "name": "Compound_43442", "mw": 336.44 }, { "smiles": "CCC(CC)(C#C)[NH+]1CC(C1)OC(=O)NC2=CC=CC(=C2)C.[Cl-]", "cid": 43443, "name": "Compound_43443", "mw": 336.86 }, { "smiles": "CCC(CC)(C#C)N1CC(C1)OC(=O)NC2=CC=CC(=C2)C", "cid": 43444, "name": "Compound_43444", "mw": 300.4 }, { "smiles": "CCCCNC(=O)OC1C[NH+](C1)C(CC)(CC)C#C.[Cl-]", "cid": 43445, "name": "Compound_43445", "mw": 302.85 }, { "smiles": "CCCCNC(=O)OC1CN(C1)C(CC)(CC)C#C", "cid": 43446, "name": "Compound_43446", "mw": 266.38 }, { "smiles": "CCCNC(=O)OC1C[NH+](C1)C(C)(C)C#C.[Cl-]", "cid": 43447, "name": "Compound_43447", "mw": 260.76 }, { "smiles": "CCCNC(=O)OC1CN(C1)C(C)(C)C#C", "cid": 43448, "name": "Compound_43448", "mw": 224.3 }, { "smiles": "CCC(CC)(C#C)[NH+]1CC(C1)OC(=O)NCC=C.[Cl-]", "cid": 43449, "name": "Compound_43449", "mw": 286.8 }, { "smiles": "CCC(CC)(C#C)N1CC(C1)OC(=O)NCC=C", "cid": 43450, "name": "Compound_43450", "mw": 250.34 }, { "smiles": "CCC(CC)(C#C)[NH+]1CC(C1)OC(=O)NCC.[Cl-]", "cid": 43451, "name": "Compound_43451", "mw": 274.79 }, { "smiles": "CCC(CC)(C#C)N1CC(C1)OC(=O)NCC", "cid": 43452, "name": "Compound_43452", "mw": 238.33 }, { "smiles": "CCC(CC)(C#C)[NH+]1CC(C1)OC(=O)NC(C)(C)C.[Cl-]", "cid": 43453, "name": "Compound_43453", "mw": 302.85 }, { "smiles": "CCC(CC)(C#C)N1CC(C1)OC(=O)NC(C)(C)C", "cid": 43454, "name": "Compound_43454", "mw": 266.38 }, { "smiles": "CC(C)NC(=O)OC1CN(C1)C2(CCCCC2)C#C", "cid": 43455, "name": "Compound_43455", "mw": 264.37 }, { "smiles": "CNC(=O)OC1C[NH+](C1)C2(CCCCC2)C#C.[Cl-]", "cid": 43456, "name": "Compound_43456", "mw": 272.78 }, { "smiles": "CNC(=O)OC1CN(C1)C2(CCCCC2)C#C", "cid": 43457, "name": "Compound_43457", "mw": 236.31 }, { "smiles": "CCCNC(=O)OC1C[NH+](C1)C2(CCCCC2)C#C.[Cl-]", "cid": 43458, "name": "Compound_43458", "mw": 300.83 }, { "smiles": "CCCNC(=O)OC1CN(C1)C2(CCCCC2)C#C", "cid": 43459, "name": "Compound_43459", "mw": 264.37 }, { "smiles": "CCC(CC)(C#C)[NH+]1CC(C1)OC(=O)NC2=CC=CC=C2.[Cl-]", "cid": 43460, "name": "Compound_43460", "mw": 322.84 }, { "smiles": "CCC(CC)(C#C)N1CC(C1)OC(=O)NC2=CC=CC=C2", "cid": 43461, "name": "Compound_43461", "mw": 286.38 }, { "smiles": "CCC(CC)(C#C)[NH+]1CC(C1)OC(=O)NC(C)C.[Cl-]", "cid": 43462, "name": "Compound_43462", "mw": 288.82 }, { "smiles": "CCC(CC)(C#C)N1CC(C1)OC(=O)NC(C)C", "cid": 43463, "name": "Compound_43463", "mw": 252.36 }, { "smiles": "CCC(CC)(C#C)[NH+]1CC(C1)OC(=O)NC2CCCCC2.[Cl-]", "cid": 43464, "name": "Compound_43464", "mw": 328.88 }, { "smiles": "CCC(CC)(C#C)N1CC(C1)OC(=O)NC2CCCCC2", "cid": 43465, "name": "Compound_43465", "mw": 292.42 }, { "smiles": "CC(C)NNC(=O)C(CCC(=O)O)N", "cid": 43466, "name": "Compound_43466", "mw": 203.24 }, { "smiles": "CC(C)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2", "cid": 43467, "name": "Compound_43467", "mw": 292.27 }, { "smiles": "C[NH2+]CCCC1(C2=CC=CC=C2CCC3=CC=CC=C31)C#N.[Cl-]", "cid": 43468, "name": "Compound_43468", "mw": 326.87 }, { "smiles": "CNCCCC1(C2=CC=CC=C2CCC3=CC=CC=C31)C#N", "cid": 43469, "name": "Compound_43469", "mw": 290.41 }, { "smiles": "CC1C2CC(C2(C)C)C(C1=O)C3SCCS3", "cid": 43470, "name": "Compound_43470", "mw": 256.44 }, { "smiles": "CC1=CC(=C(C(=C1)N)C)C(=O)O", "cid": 43471, "name": "Compound_43471", "mw": 165.19 }, { "smiles": "CCCCCCCC1(C(=O)NC(=O)NC1=O)CC", "cid": 43473, "name": "Compound_43473", "mw": 254.33 }, { "smiles": "CC1=C2C(=CC=C1)C=CC3=C(C4=CC=CC=C4C(=C32)C)C", "cid": 43474, "name": "Compound_43474", "mw": 270.37 }, { "smiles": "BC(=O)O.CN(C)C", "cid": 43475, "name": "Compound_43475", "mw": 116.96 }, { "smiles": "BC(=O)O", "cid": 43476, "name": "Compound_43476", "mw": 57.85 }, { "smiles": "BC(=O)NCC", "cid": 43478, "name": "Compound_43478", "mw": 84.92 }, { "smiles": "CC1=CC(=NO1)C(=O)NNC(C)CC2=CC=CC=C2", "cid": 43479, "name": "Compound_43479", "mw": 259.31 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCC(=O)C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 43480, "name": "Compound_43480", "mw": 401.93 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCC(=O)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 43481, "name": "Compound_43481", "mw": 365.47 }, { "smiles": "CCCCCC1=C(C=C2C(=C1)C=CC(O2)(C)C)OCC[NH+](C)C.C(=O)(C(=O)[O-])O", "cid": 43482, "name": "Compound_43482", "mw": 407.51 }, { "smiles": "CCCCCC1=C(C=C2C(=C1)C=CC(O2)(C)C)OCCN(C)C", "cid": 43483, "name": "Compound_43483", "mw": 317.47 }, { "smiles": "CCCCCC1=C(C=C2C(=C1)C=CC(O2)(C)C)OCC[NH+](CC)CC.C(=O)(C(=O)[O-])O", "cid": 43484, "name": "Compound_43484", "mw": 435.56 }, { "smiles": "CCCCCC1=C(C=C2C(=C1)C=CC(O2)(C)C)OCCN(CC)CC", "cid": 43485, "name": "Compound_43485", "mw": 345.53 }, { "smiles": "CCCCCCCCCCSCCSCCCCCCCCCC", "cid": 43486, "name": "Compound_43486", "mw": 374.74 }, { "smiles": "C[NH2+]CCC[NH+]1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl.[Br-].[Br-]", "cid": 43487, "name": "Compound_43487", "mw": 480.7 }, { "smiles": "CNCCCN1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl", "cid": 43488, "name": "Compound_43488", "mw": 318.87 }, { "smiles": "CC1=C2C(=CC=C1)C3=CC=CC=C3O2", "cid": 43489, "name": "Compound_43489", "mw": 182.22 }, { "smiles": "CCC(CC)(COC1=C(OC2=C1C=CC(=C2)OC)C3=CC=CC=C3)[NH+]4CCCC4.[Cl-]", "cid": 43490, "name": "Compound_43490", "mw": 429.99 }, { "smiles": "CCC(CC)(COC1=C(OC2=C1C=CC(=C2)OC)C3=CC=CC=C3)N4CCCC4", "cid": 43491, "name": "Compound_43491", "mw": 393.53 }, { "smiles": "C=C(CCl)C(Cl)Cl", "cid": 43492, "name": "Compound_43492", "mw": 159.44 }, { "smiles": "CCOC(=O)C(=NOC)C(=O)C", "cid": 43493, "name": "Compound_43493", "mw": 173.17 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC5=C4C(=CC=C5)C3=O", "cid": 43494, "name": "Compound_43494", "mw": 280.33 }, { "smiles": "C1=C2C3=CC(=C(C(=C3OC2=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl", "cid": 43495, "name": "Compound_43495", "mw": 374.86 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C[NH+](CCCl)CCCl.[Cl-]", "cid": 43496, "name": "Compound_43496", "mw": 318.67 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2CN(CCCl)CCCl", "cid": 43497, "name": "Compound_43497", "mw": 282.21 }, { "smiles": "C[N+](C)(CCS)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)CCS.[Br-].[Br-]", "cid": 43498, "name": "Compound_43498", "mw": 606.49 }, { "smiles": "CC(=O)SCC[N+](C)(C)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)CCSC(=O)C.[Br-].[Br-]", "cid": 43500, "name": "Compound_43500", "mw": 690.56 }, { "smiles": "CN(C)C(=O)N1C(=O)C=CO1", "cid": 43502, "name": "Compound_43502", "mw": 156.14 }, { "smiles": "CCOC(=O)NNC(=O)O", "cid": 43503, "name": "Compound_43503", "mw": 148.12 }, { "smiles": "C(C(=O)[O-])F.[NH4+]", "cid": 43504, "name": "Compound_43504", "mw": 95.07 }, { "smiles": "C[N+](C)(C)CCCCC1=CC=CC=C1.[I-]", "cid": 43505, "name": "Compound_43505", "mw": 319.23 }, { "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3CN)C(=O)O)CSC4=NN=NN4CC(=O)O", "cid": 43507, "name": "Compound_43507", "mw": 519.57 }, { "smiles": "CC12CCC3C(C1CCC2=O)CCC4=C3C(=CC(=C4)O)O", "cid": 43508, "name": "Compound_43508", "mw": 286.37 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3[C@H]([C@@H](C=C4)O)O", "cid": 43509, "name": "Compound_43509", "mw": 262.31 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C=C[C@H]([C@@H]4O)O", "cid": 43510, "name": "Compound_43510", "mw": 262.31 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)[C@H]([C@@H](C=C4)O)O", "cid": 43511, "name": "Compound_43511", "mw": 262.31 }, { "smiles": "C1CC2=C(C=C1)C3=CC4=CC=CC=C4C=C3C=C2", "cid": 43512, "name": "Compound_43512", "mw": 230.31 }, { "smiles": "C1CC2=C(C=C1)C=CC3=CC4=CC=CC=C4C=C23", "cid": 43513, "name": "Compound_43513", "mw": 230.31 }, { "smiles": "CN1CCN(CC1)C2CC3=CC(=C(C=C3SC4=CC=CC=C24)O)O.Br.Br", "cid": 43514, "name": "Compound_43514", "mw": 504.29 }, { "smiles": "CN1CCN(CC1)C2CC3=CC(=C(C=C3SC4=CC=CC=C24)O)O", "cid": 43515, "name": "Compound_43515", "mw": 342.46 }, { "smiles": "C[NH2+]C1CC2=CC(=C(C=C2SC3=CC=CC=C13)OC)OC.[Cl-]", "cid": 43516, "name": "Compound_43516", "mw": 337.87 }, { "smiles": "CNC1CC2=CC(=C(C=C2SC3=CC=CC=C13)OC)OC", "cid": 43517, "name": "Compound_43517", "mw": 301.41 }, { "smiles": "C[NH+](C)CCOC1=CC2=C(CCCCC2)C=C1.[Cl-]", "cid": 43518, "name": "Compound_43518", "mw": 269.82 }, { "smiles": "CN(C)CCOC1=CC2=C(CCCCC2)C=C1", "cid": 43519, "name": "Compound_43519", "mw": 233.35 }, { "smiles": "C1CN2CCC1C(=C2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", "cid": 43521, "name": "Compound_43521", "mw": 291.39 }, { "smiles": "CCC(C)C1=CC=CC=C1OC(=O)N", "cid": 43522, "name": "Compound_43522", "mw": 193.25 }, { "smiles": "CCCCC(CN1C=CN=C1)(C#N)C2=CC=CC=C2", "cid": 43523, "name": "Compound_43523", "mw": 253.35 }, { "smiles": "C1=CC=C(C=C1)C(C(=O)O)(Cl)Cl", "cid": 43524, "name": "Compound_43524", "mw": 205.04 }, { "smiles": "CC(=O)C(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)N=NC3=CC=CC=C3C(=O)O", "cid": 43525, "name": "Compound_43525", "mw": 381.35 }, { "smiles": "C[N+](C)(C)C[C@@H](CC(=O)OC)O.[Br-]", "cid": 43526, "name": "Compound_43526", "mw": 256.14 }, { "smiles": "CC(=O)O[C@H](CC(=O)OC)C[N+](C)(C)C.[Br-]", "cid": 43528, "name": "Compound_43528", "mw": 298.18 }, { "smiles": "CC(=O)O[C@@H](CC(=O)OC)C[N+](C)(C)C.[Br-]", "cid": 43530, "name": "Compound_43530", "mw": 298.18 }, { "smiles": "COC1=C(C(=C2COC(=O)C2=C1)OC)O", "cid": 43532, "name": "Compound_43532", "mw": 210.18 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)NCl", "cid": 43534, "name": "Compound_43534", "mw": 215.68 }, { "smiles": "CC[NH+](CC)CC(=O)N(CCOC1=CC=CC=C1C)C2=CC=C(C=C2)C.[Cl-]", "cid": 43535, "name": "Compound_43535", "mw": 390.96 }, { "smiles": "CCN(CC)CC(=O)N(CCOC1=CC=CC=C1C)C2=CC=C(C=C2)C", "cid": 43536, "name": "Compound_43536", "mw": 354.49 }, { "smiles": "CC[NH+](CC)CC(=O)N(CCOC1=CC=C(C=C1)Cl)C2=CC=CC=C2C.[Cl-]", "cid": 43537, "name": "Compound_43537", "mw": 411.37 }, { "smiles": "CCN(CC)CC(=O)N(CCOC1=CC=C(C=C1)Cl)C2=CC=CC=C2C", "cid": 43538, "name": "Compound_43538", "mw": 374.91 }, { "smiles": "CC(=O)N1CCN=C1SCC=C", "cid": 43540, "name": "Compound_43540", "mw": 184.26 }, { "smiles": "CC(=O)N1CCN=C1SCC2=CC=C(C=C2)F", "cid": 43541, "name": "Compound_43541", "mw": 252.31 }, { "smiles": "COC(=O)N1CCN=C1SCC=C", "cid": 43542, "name": "Compound_43542", "mw": 200.26 }, { "smiles": "C1CN(CCC1(C(=O)O)[NH2+]C2=CC=CC=C2)CC3=CC=CC=C3.[Cl-]", "cid": 43543, "name": "Compound_43543", "mw": 346.86 }, { "smiles": "C1CN(CCC1(C(=O)O)NC2=CC=CC=C2)CC3=CC=CC=C3", "cid": 43544, "name": "Compound_43544", "mw": 310.4 }, { "smiles": "COP(=O)(OC)OC1=CC=C(C=C1)C#N", "cid": 43545, "name": "Compound_43545", "mw": 227.16 }, { "smiles": "COC1=CC=CC2=C1C=CC3=CC=CC=C32", "cid": 43547, "name": "Compound_43547", "mw": 208.26 }, { "smiles": "CN(C)CC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2.O.Cl.Cl", "cid": 43548, "name": "Compound_43548", "mw": 408.17 }, { "smiles": "CC(=O)OCC1CCC(CC1)NC(=O)N(CCCl)N=O", "cid": 43549, "name": "Compound_43549", "mw": 305.76 }, { "smiles": "CC(=O)OCC1CCC(CC1)NC(=O)N(CCF)N=O", "cid": 43550, "name": "Compound_43550", "mw": 289.31 }, { "smiles": "CCC1=C(C=C(C=C1)C2=CC=CC=C2)CC", "cid": 43551, "name": "Compound_43551", "mw": 210.32 }, { "smiles": "CCC1CCC1CC", "cid": 43552, "name": "Compound_43552", "mw": 112.22 }, { "smiles": "CCC=C(CC)C(=C)C", "cid": 43553, "name": "Compound_43553", "mw": 124.23 }, { "smiles": "C[C@@H]1CCO[C@]1(C)O", "cid": 43554, "name": "Compound_43554", "mw": 116.16 }, { "smiles": "C1C=CCC2C1C(=O)N(C2=O)NC3=CC=CC=C3", "cid": 43555, "name": "Compound_43555", "mw": 242.28 }, { "smiles": "C1CC2C3C(C1O2)C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 43556, "name": "Compound_43556", "mw": 368.9 }, { "smiles": "C(CCCCCCN=C(N)N)CCCCCN=C(N)N", "cid": 43558, "name": "Compound_43558", "mw": 284.45 }, { "smiles": "CC(=O)NNC1=CC(=C(C=C1)O)C=O", "cid": 43559, "name": "Compound_43559", "mw": 194.19 }, { "smiles": "C1[C@@H]([C@@H]([C@H](C2=C1C3=C4C(=C2)C=CC5=C4C(=CC=C5)C=C3)O)O)O", "cid": 43560, "name": "Compound_43560", "mw": 304.35 }, { "smiles": "COC1=CC=CC2=C1C=[NH+]C=C2CC3=CC=C(C=C3)Cl.CS(=O)(=O)[O-]", "cid": 43562, "name": "Compound_43562", "mw": 379.87 }, { "smiles": "COC1=CC=CC2=C1C=NC=C2CC3=CC=C(C=C3)Cl", "cid": 43563, "name": "Compound_43563", "mw": 283.76 }, { "smiles": "COC1=C(C=C2C(=C1)C=[NH+]C=C2CC3=C(C=CC=C3Cl)Cl)OC.CS(=O)(=O)[O-]", "cid": 43564, "name": "Compound_43564", "mw": 444.34 }, { "smiles": "COC1=C(C=C2C(=C1)C=NC=C2CC3=C(C=CC=C3Cl)Cl)OC", "cid": 43565, "name": "Compound_43565", "mw": 348.23 }, { "smiles": "COC1=C(C=C2C(=C1)C=[NH+]C=C2CC3=CC(=C(C=C3)Cl)Cl)OC.CS(=O)(=O)[O-]", "cid": 43566, "name": "Compound_43566", "mw": 444.34 }, { "smiles": "COC1=C(C=C2C(=C1)C=NC=C2CC3=CC(=C(C=C3)Cl)Cl)OC", "cid": 43567, "name": "Compound_43567", "mw": 348.23 }, { "smiles": "COC1=CC=C(C=C1)CC2=C[NH+]=CC3=CC(=C(C=C32)OC)OC.[Br-]", "cid": 43568, "name": "Compound_43568", "mw": 390.28 }, { "smiles": "COC1=CC=C(C=C1)CC2=CN=CC3=CC(=C(C=C32)OC)OC", "cid": 43569, "name": "Compound_43569", "mw": 309.37 }, { "smiles": "COC1=C(C=C(C=C1)CC2=C[NH+]=CC3=CC(=C(C=C32)OC)OC)OC.CS(=O)(=O)[O-]", "cid": 43570, "name": "Compound_43570", "mw": 435.5 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)CC2=C[NH+]=CC3=CC(=C(C=C32)OC)OC.CS(=O)(=O)[O-]", "cid": 43571, "name": "Compound_43571", "mw": 465.52 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)CC2=CN=CC3=CC(=C(C=C32)OC)OC", "cid": 43572, "name": "Compound_43572", "mw": 369.42 }, { "smiles": "COC1=C(C=C2C(=C1)C=[NH+]C=C2CC3=CC4=C(C=C3)OCO4)OC.CS(=O)(=O)[O-]", "cid": 43573, "name": "Compound_43573", "mw": 419.46 }, { "smiles": "COC1=C(C=C2C(=C1)C=NC=C2CC3=CC4=C(C=C3)OCO4)OC", "cid": 43574, "name": "Compound_43574", "mw": 323.35 }, { "smiles": "COC1=C(C(=C2C=[NH+]C=C(C2=C1)CC3=CC=C(C=C3)Cl)OC)OC.[Br-]", "cid": 43575, "name": "Compound_43575", "mw": 424.72 }, { "smiles": "COC1=C(C(=C2C=NC=C(C2=C1)CC3=CC=C(C=C3)Cl)OC)OC", "cid": 43576, "name": "Compound_43576", "mw": 343.81 }, { "smiles": "CS(=O)(=O)[O-].C1OC2=C(O1)C3=C(C=C2)C(=C[NH+]=C3)CC4=CC=C(C=C4)Cl", "cid": 43577, "name": "Compound_43577", "mw": 393.85 }, { "smiles": "C1OC2=C(O1)C3=C(C=C2)C(=CN=C3)CC4=CC=C(C=C4)Cl", "cid": 43578, "name": "Compound_43578", "mw": 297.74 }, { "smiles": "CCCSSC1=C(OC=C1)C", "cid": 43579, "name": "Compound_43579", "mw": 188.32 }, { "smiles": "C(C(=O)O)[N+](=O)[O-]", "cid": 43581, "name": "Compound_43581", "mw": 105.05 }, { "smiles": "CC(=O)C(=C)Br", "cid": 43582, "name": "Compound_43582", "mw": 148.99 }, { "smiles": "CCCCCCCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)O", "cid": 43583, "name": "Compound_43583", "mw": 368.58 }, { "smiles": "C12C(C3C4C(C1O3)O4)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl", "cid": 43584, "name": "Compound_43584", "mw": 382.88 }, { "smiles": "C1C2=CC=CC=C2C(=O)C3=C(S1)C=C(C=C3)CC(=O)O", "cid": 43585, "name": "Compound_43585", "mw": 284.34 }, { "smiles": "CC(C(C(=O)O)N(C)C(=O)C(CC1=CN=CN1)N)NC(CC2=CN=CN2)C(=O)O", "cid": 43588, "name": "Compound_43588", "mw": 407.43 }, { "smiles": "CC(=C(C(=O)OCC(C(C(C(COC(=O)C(=C(C)C)[N+]#[C-])O)O)O)O)[N+]#[C-])C", "cid": 43589, "name": "Compound_43589", "mw": 396.4 }, { "smiles": "CC(C)NC[C@@H](COC1=CC=C(C=C1)O)O.Cl", "cid": 43590, "name": "Compound_43590", "mw": 261.75 }, { "smiles": "CCCCC(C)(C)[C@@H](C=C[C@H]1[C@@H](CC(=C)[C@@H]1CC=CCCCC(=O)O)O)O", "cid": 43591, "name": "Compound_43591", "mw": 378.55 }, { "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)O)C(=O)O)CSC4=NN=NN4CS(=O)(=O)O", "cid": 43592, "name": "Compound_43592", "mw": 542.58 }, { "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)C(=O)[O-])CSC4=NN=NN4CS(=O)(=O)[O-].[Na+].[Na+]", "cid": 43593, "name": "Compound_43593", "mw": 586.54 }, { "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)C(=O)O)CSC4=NN=NN4CS(=O)(=O)O", "cid": 43594, "name": "Compound_43594", "mw": 542.58 }, { "smiles": "CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)OC)OC)OC", "cid": 43595, "name": "Compound_43595", "mw": 416.51 }, { "smiles": "CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)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)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCCN(CCCCN=C(N)N)C(=N)N)O.Cl", "cid": 43596, "name": "Compound_43596", "mw": 1575.16 }, { "smiles": "CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)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)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCCN(CCCCN=C(N)N)C(=N)N)O", "cid": 43597, "name": "Compound_43597", "mw": 1538.69 }, { "smiles": "CCCC(=O)C(CC)SC1=C(OC=C1)C", "cid": 43598, "name": "Compound_43598", "mw": 226.34 }, { "smiles": "C1=C(SC(=N)[NH2+]1)Br.[Br-]", "cid": 43599, "name": "Compound_43599", "mw": 259.95 }, { "smiles": "C1=C(SC(=N1)N)Br", "cid": 43600, "name": "Compound_43600", "mw": 179.04 }, { "smiles": "CCOC=CC#N", "cid": 43601, "name": "Compound_43601", "mw": 97.12 }, { "smiles": "C1=CC=C(C(=C1)OC2=CC(=C(C=C2)Cl)Cl)Cl", "cid": 43603, "name": "Compound_43603", "mw": 273.55 }, { "smiles": "C1=CC(=CC=C1OC2=CC(=C(C=C2Cl)Cl)Cl)Cl", "cid": 43604, "name": "Compound_43604", "mw": 307.99 }, { "smiles": "CCCC1(C(=O)NC(=O)N(C1=O)C)CC", "cid": 43605, "name": "Compound_43605", "mw": 212.25 }, { "smiles": "CCCCCCCC(F)F", "cid": 43606, "name": "Compound_43606", "mw": 150.21 }, { "smiles": "C1CC[NH+](CC1)CCN2C(=O)C3CC=CCC3C2=O.[Cl-]", "cid": 43607, "name": "Compound_43607", "mw": 298.81 }, { "smiles": "C1CCN(CC1)CCN2C(=O)C3CC=CCC3C2=O", "cid": 43608, "name": "Compound_43608", "mw": 262.35 }, { "smiles": "C1CC[NH+](CC1)CCOC2=CC=CC(=C2)N3C(=O)C4CC=CCC4C3=O.[Cl-]", "cid": 43609, "name": "Compound_43609", "mw": 390.91 }, { "smiles": "C1CCN(CC1)CCOC2=CC=CC(=C2)N3C(=O)C4CC=CCC4C3=O", "cid": 43610, "name": "Compound_43610", "mw": 354.45 }, { "smiles": "C1COCC[NH+]1CCN2C(=O)C3CC=CCC3C2=O.[Cl-]", "cid": 43611, "name": "Compound_43611", "mw": 300.79 }, { "smiles": "C1COCCN1CCN2C(=O)C3CC=CCC3C2=O", "cid": 43612, "name": "Compound_43612", "mw": 264.32 }, { "smiles": "C1CCN(C1)CCOC2CCC(CC2)N3C(=O)C4CC=CCC4C3=O", "cid": 43613, "name": "Compound_43613", "mw": 346.47 }, { "smiles": "C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=CC=N3", "cid": 43614, "name": "Compound_43614", "mw": 228.25 }, { "smiles": "CCN(CC)C(=O)C1=CC=C(C=C1)N2C(=O)C3=C(C2=O)CCCC3", "cid": 43615, "name": "Compound_43615", "mw": 326.4 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3=C(C2=O)CCCC3.[Cl-]", "cid": 43616, "name": "Compound_43616", "mw": 406.91 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3=C(C2=O)CCCC3", "cid": 43617, "name": "Compound_43617", "mw": 370.45 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC(=CC=C1)N2C(=O)C3=C(C2=O)CCCC3.[Cl-]", "cid": 43618, "name": "Compound_43618", "mw": 406.91 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC(=CC=C1)N2C(=O)C3=C(C2=O)CCCC3", "cid": 43619, "name": "Compound_43619", "mw": 370.45 }, { "smiles": "C1CCN(CC1)CCOC2=CC=CC(=C2)N3C(=O)C4=C(C3=O)CCCC4", "cid": 43620, "name": "Compound_43620", "mw": 354.45 }, { "smiles": "C1CCC2=C(C1)C(=O)N(C2=O)C3=CC(=CC=C3)OCC[NH+]4CCOCC4.[Cl-]", "cid": 43621, "name": "Compound_43621", "mw": 392.88 }, { "smiles": "C1CCC2=C(C1)C(=O)N(C2=O)C3=CC(=CC=C3)OCCN4CCOCC4", "cid": 43622, "name": "Compound_43622", "mw": 356.42 }, { "smiles": "COC1=C(C=C(C=C1)[N+](=O)[O-])CNCCBr", "cid": 43623, "name": "Compound_43623", "mw": 289.13 }, { "smiles": "CCOC1=C(C=C(C=C1)[N+](=O)[O-])CNCCBr", "cid": 43624, "name": "Compound_43624", "mw": 303.16 }, { "smiles": "COC1=C(C=C(C=C1)[N+](=O)[O-])CNCCO", "cid": 43625, "name": "Compound_43625", "mw": 226.23 }, { "smiles": "CCCN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)OC(=O)C)OC(=O)C", "cid": 43631, "name": "Compound_43631", "mw": 379.46 }, { "smiles": "CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)OC(=O)COC)OC(=O)COC.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 43632, "name": "Compound_43632", "mw": 561.54 }, { "smiles": "CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)OC(=O)COC)OC(=O)COC", "cid": 43633, "name": "Compound_43633", "mw": 411.45 }, { "smiles": "CCC[N+]1(CCC2=C3[C@@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O)C.[I-]", "cid": 43634, "name": "Compound_43634", "mw": 437.32 }, { "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=CC=CC=C4C(=C3)F", "cid": 43636, "name": "Compound_43636", "mw": 260.31 }, { "smiles": "COC1=CC2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3", "cid": 43637, "name": "Compound_43637", "mw": 258.32 }, { "smiles": "CCCCCCCCCCCC(=O)OCN1C=C[N+](=C1)C.[Cl-]", "cid": 43638, "name": "Compound_43638", "mw": 330.9 }, { "smiles": "COC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 43640, "name": "Compound_43640", "mw": 300.36 }, { "smiles": "C=CCN(CCCCO)N=O", "cid": 43641, "name": "Compound_43641", "mw": 158.2 }, { "smiles": "CCCCCC[NH2+]CC(=O)NC1=C(C=C(C=C1)OC2=CC=CC=C2)C.[Cl-]", "cid": 43642, "name": "Compound_43642", "mw": 376.93 }, { "smiles": "CCCCCCNCC(=O)NC1=C(C=C(C=C1)OC2=CC=CC=C2)C", "cid": 43643, "name": "Compound_43643", "mw": 340.47 }, { "smiles": "CCCN(CCC)CC(=O)NC1=C(C=C(C=C1)OCC2=CC=CC=C2)C.Cl", "cid": 43644, "name": "Compound_43644", "mw": 390.96 }, { "smiles": "CCCN(CCC)CC(=O)NC1=C(C=C(C=C1)OCC2=CC=CC=C2)C", "cid": 43645, "name": "Compound_43645", "mw": 354.49 }, { "smiles": "CCC[NH2+]CC(=O)NC1=C(C=C(C=C1)COC2=CC=CC=C2)C.[Cl-]", "cid": 43646, "name": "Compound_43646", "mw": 348.87 }, { "smiles": "CCCNCC(=O)NC1=C(C=C(C=C1)COC2=CC=CC=C2)C", "cid": 43647, "name": "Compound_43647", "mw": 312.41 }, { "smiles": "COC(=O)C1=CC=C(C=C1)O[Si]23OCCN(CCO2)CCO3", "cid": 43654, "name": "Compound_43654", "mw": 325.39 }, { "smiles": "CN1CCN(CC1)C2=NC3=C(C=CC(=C3)O)OC4=C2C=C(C=C4)Cl", "cid": 43655, "name": "Compound_43655", "mw": 343.81 }, { "smiles": "C1CN(CCN1)C2=NC3=C(C=CC(=C3)O)OC4=C2C=C(C=C4)Cl", "cid": 43656, "name": "Compound_43656", "mw": 329.79 }, { "smiles": "CCCCCCC(=O)OCCC=CCC", "cid": 43657, "name": "Compound_43657", "mw": 212.33 }, { "smiles": "CCCCCCCC(=O)OCCC=CCC", "cid": 43658, "name": "Compound_43658", "mw": 226.36 }, { "smiles": "CN(CCCC(=O)O)N=O", "cid": 43659, "name": "Compound_43659", "mw": 146.15 }, { "smiles": "CNC1CN(C1)C2C3=CC=CC=C3CCC4=CC=CC=C24", "cid": 43660, "name": "Compound_43660", "mw": 278.4 }, { "smiles": "CNC1CN(C1)C2C3=CC=CC=C3C=CC4=CC=CC=C24", "cid": 43661, "name": "Compound_43661", "mw": 276.38 }, { "smiles": "CC1(CN(C1)C2C3=CC=CC=C3CCC4=CC=CC=C24)NC", "cid": 43662, "name": "Compound_43662", "mw": 292.43 }, { "smiles": "CNCC1CN(C1)C2C3=CC=CC=C3CCC4=CC=CC=C24", "cid": 43663, "name": "Compound_43663", "mw": 292.43 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)Cl", "cid": 43664, "name": "Compound_43664", "mw": 304.78 }, { "smiles": "CC(C)C1=C(C=CC(=C1Cl)Cl)Cl", "cid": 43665, "name": "Compound_43665", "mw": 223.53 }, { "smiles": "COC1=CC(=C(C(=C1Cl)Cl)OC)Cl", "cid": 43666, "name": "Compound_43666", "mw": 241.5 }, { "smiles": "CC1=CC2=C(C=C1)N3CN(CCC3=C2C)C", "cid": 43667, "name": "Compound_43667", "mw": 214.31 }, { "smiles": "CC1CC2=C(C3=CC=CC=C3N2CN1C)C", "cid": 43668, "name": "Compound_43668", "mw": 214.31 }, { "smiles": "CC1=CC2=C(C=C1)NC(=C2C)CCN(C)C", "cid": 43669, "name": "Compound_43669", "mw": 216.33 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCC(=O)O", "cid": 43670, "name": "Compound_43670", "mw": 261.24 }, { "smiles": "COC(CNCC(=O)O)C1=CC(=CC=C1)C(F)(F)F", "cid": 43671, "name": "Compound_43671", "mw": 277.24 }, { "smiles": "CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O", "cid": 43672, "name": "Compound_43672", "mw": 517.56 }, { "smiles": "CC(C)(C)C12COP(=O)(OC1)OC2", "cid": 43673, "name": "Compound_43673", "mw": 206.18 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@@H]([C@H]([C@@H]([C@H]5O)O)O)O)C=C2", "cid": 43674, "name": "Compound_43674", "mw": 320.34 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@H]([C@H]([C@H]([C@@H]5O)O)O)O)C=C2", "cid": 43675, "name": "Compound_43675", "mw": 320.34 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@@H]([C@@H]([C@H]([C@@H]5O)O)O)O)C=C2", "cid": 43676, "name": "Compound_43676", "mw": 320.34 }, { "smiles": "CC(CN(CC(=O)C)N=O)O", "cid": 43677, "name": "Compound_43677", "mw": 160.17 }, { "smiles": "C1C(C(C(C1O)SCC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)O)O", "cid": 43678, "name": "Compound_43678", "mw": 444.98 }, { "smiles": "COC1=C(C=CC(=C1)C[C@H]2C(=O)OC[C@]2(CC3=CC(=C(C=C3)O)OC)O)O", "cid": 43679, "name": "Compound_43679", "mw": 374.39 }, { "smiles": "C[NH+](C)N(C)C.[Cl-]", "cid": 43682, "name": "Compound_43682", "mw": 124.61 }, { "smiles": "CN(C)N(C)C", "cid": 43683, "name": "Compound_43683", "mw": 88.15 }, { "smiles": "CCCCS(=O)(=O)OCC[NH2+]CCOS(=O)(=O)CCCC.[Cl-]", "cid": 43684, "name": "Compound_43684", "mw": 381.94 }, { "smiles": "CCCCS(=O)(=O)OCCNCCOS(=O)(=O)CCCC", "cid": 43685, "name": "Compound_43685", "mw": 345.48 }, { "smiles": "CCCCCS(=O)(=O)OCC[NH2+]CCOS(=O)(=O)CCCCC.[Cl-]", "cid": 43686, "name": "Compound_43686", "mw": 410.0 }, { "smiles": "CCCCCS(=O)(=O)OCCNCCOS(=O)(=O)CCCCC", "cid": 43687, "name": "Compound_43687", "mw": 373.54 }, { "smiles": "CS(=O)(=O)OCCCCCC[NH2+]CCOS(=O)(=O)C.[Cl-]", "cid": 43688, "name": "Compound_43688", "mw": 353.89 }, { "smiles": "CS(=O)(=O)OCCCCCCNCCOS(=O)(=O)C", "cid": 43689, "name": "Compound_43689", "mw": 317.43 }, { "smiles": "CCS(=O)(=O)OCCCCCC[NH2+]CCOS(=O)(=O)CC.[Cl-]", "cid": 43690, "name": "Compound_43690", "mw": 381.94 }, { "smiles": "CCS(=O)(=O)OCCCCCCNCCOS(=O)(=O)CC", "cid": 43691, "name": "Compound_43691", "mw": 345.48 }, { "smiles": "CCCS(=O)(=O)OCCCCCC[NH2+]CCOS(=O)(=O)CCC.[Cl-]", "cid": 43692, "name": "Compound_43692", "mw": 410.0 }, { "smiles": "CCCS(=O)(=O)OCCCCCCNCCOS(=O)(=O)CCC", "cid": 43693, "name": "Compound_43693", "mw": 373.54 }, { "smiles": "CCCCS(=O)(=O)OCCCCCC[NH2+]CCOS(=O)(=O)CCCC.[Cl-]", "cid": 43694, "name": "Compound_43694", "mw": 438.05 }, { "smiles": "CCCCS(=O)(=O)OCCCCCCNCCOS(=O)(=O)CCCC", "cid": 43695, "name": "Compound_43695", "mw": 401.59 }, { "smiles": "CS(=O)(=O)OCCCCCC[NH2+]CCCOS(=O)(=O)C.[Cl-]", "cid": 43696, "name": "Compound_43696", "mw": 367.92 }, { "smiles": "CS(=O)(=O)OCCCCCCNCCCOS(=O)(=O)C", "cid": 43697, "name": "Compound_43697", "mw": 331.46 }, { "smiles": "CCS(=O)(=O)OCCCCCC[NH2+]CCCOS(=O)(=O)CC.[Cl-]", "cid": 43698, "name": "Compound_43698", "mw": 395.97 }, { "smiles": "CCS(=O)(=O)OCCCCCCNCCCOS(=O)(=O)CC", "cid": 43699, "name": "Compound_43699", "mw": 359.51 }, { "smiles": "CCCS(=O)(=O)OCCCCCC[NH2+]CCCOS(=O)(=O)CCC.[Cl-]", "cid": 43700, "name": "Compound_43700", "mw": 424.03 }, { "smiles": "CCCS(=O)(=O)OCCCCCCNCCCOS(=O)(=O)CCC", "cid": 43701, "name": "Compound_43701", "mw": 387.56 }, { "smiles": "CC1C(=C2CC(N(N2)C3=CC=CC=C3)(C)C)C(=O)C(=O)O1", "cid": 43702, "name": "Compound_43702", "mw": 286.33 }, { "smiles": "CC(C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC(C)C.S", "cid": 43703, "name": "Compound_43703", "mw": 329.37 }, { "smiles": "CC(C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC(C)C", "cid": 43704, "name": "Compound_43704", "mw": 295.29 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NNC(=O)C(=O)O", "cid": 43705, "name": "Compound_43705", "mw": 301.28 }, { "smiles": "C1=CC(=CC=C1CS(=O)(=O)NC(=O)C(=O)NS(=O)(=O)C2=CC=C(C=C2)N)N", "cid": 43706, "name": "Compound_43706", "mw": 412.45 }, { "smiles": "CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 43707, "name": "Compound_43707", "mw": 450.32 }, { "smiles": "CN(C)CCN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CSC(=N4)N)SC2)C(=O)O", "cid": 43708, "name": "Compound_43708", "mw": 525.64 }, { "smiles": "COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)CCC(=O)O", "cid": 43709, "name": "Compound_43709", "mw": 361.83 }, { "smiles": "CC(=O)OC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C", "cid": 43710, "name": "Compound_43710", "mw": 344.45 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)OC2=CC(=C(C=C2Cl)Cl)Cl)O", "cid": 43711, "name": "Compound_43711", "mw": 358.44 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)[C@@H]2[C@@H](O2)C3=CC=CC=C3", "cid": 43712, "name": "Compound_43712", "mw": 253.3 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)[C@@H]2[C@H](O2)C3=CC=CC=C3", "cid": 43713, "name": "Compound_43713", "mw": 253.3 }, { "smiles": "CC1=CC(=C(C=C1)N=C2N(C=CS2)C)C", "cid": 43714, "name": "Compound_43714", "mw": 218.32 }, { "smiles": "CC(=O)OC(C=C)C1=CC=C(C=C1)OC", "cid": 43715, "name": "Compound_43715", "mw": 206.24 }, { "smiles": "CC(=O)OC(C=C)C1=CC=C(C2=CC=CC=C21)OC", "cid": 43716, "name": "Compound_43716", "mw": 256.3 }, { "smiles": "C1C(O1)C2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C6=CC=CC=C62", "cid": 43717, "name": "Compound_43717", "mw": 294.35 }, { "smiles": "C=CC1=C2C=CC3=CC=CC=C3C2=CC4=CC=CC=C41", "cid": 43718, "name": "Compound_43718", "mw": 254.33 }, { "smiles": "C1C(O1)C2=C3C=CC4=CC=CC=C4C3=CC5=CC=CC=C52", "cid": 43719, "name": "Compound_43719", "mw": 270.33 }, { "smiles": "C1C(O1)C2=C3C=CC=CC3=CC4=CC=CC=C42", "cid": 43720, "name": "Compound_43720", "mw": 220.27 }, { "smiles": "CC1=C2C(=C(C3=CC=CC=C13)C4CO4)C=CC5=CC=CC=C52", "cid": 43721, "name": "Compound_43721", "mw": 284.36 }, { "smiles": "COC(C#N)(C1=CC=CC=C1)C2=CC=C(C=C2)N", "cid": 43722, "name": "Compound_43722", "mw": 238.29 }, { "smiles": "CCC(C1=CC=CC=C1)(C2=CC=C(C=C2)[NH3+])C(=O)N.[Cl-]", "cid": 43723, "name": "Compound_43723", "mw": 290.79 }, { "smiles": "CCC(C1=CC=CC=C1)(C2=CC=C(C=C2)N)C(=O)N", "cid": 43724, "name": "Compound_43724", "mw": 254.33 }, { "smiles": "COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F.C(=CC(=O)O)C(=O)O", "cid": 43725, "name": "Compound_43725", "mw": 434.41 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", "cid": 43726, "name": "Compound_43726", "mw": 456.59 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", "cid": 43727, "name": "Compound_43727", "mw": 484.65 }, { "smiles": "CCN(CC)CCON=CC1=CC=C(C=C1)Cl", "cid": 43735, "name": "Compound_43735", "mw": 254.76 }, { "smiles": "CN1CCN(CC1)CCON=CC2=CC=C(C=C2)Cl.Cl.Cl", "cid": 43758, "name": "Compound_43758", "mw": 354.71 }, { "smiles": "CN1CCN(CC1)CCON=CC2=CC=C(C=C2)Cl", "cid": 43759, "name": "Compound_43759", "mw": 281.79 }, { "smiles": "C1CN(CCN1CCC2=CC=CC=C2)CCON=CC3=CC=C(C=C3)Cl.Cl.Cl", "cid": 43760, "name": "Compound_43760", "mw": 444.83 }, { "smiles": "C1CN(CCN1CCC2=CC=CC=C2)CCON=CC3=CC=C(C=C3)Cl", "cid": 43761, "name": "Compound_43761", "mw": 371.91 }, { "smiles": "CCCCCN(CCCCO)N=O", "cid": 43766, "name": "Compound_43766", "mw": 188.27 }, { "smiles": "CC(C)(C)N(CCCCO)N=O", "cid": 43767, "name": "Compound_43767", "mw": 174.24 }, { "smiles": "CCCCN(CCC(=O)C)N=O", "cid": 43768, "name": "Compound_43768", "mw": 172.23 }, { "smiles": "CCCCN(CC(=O)CC)N=O", "cid": 43769, "name": "Compound_43769", "mw": 172.23 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=CC6=C(C=CC(=C6)F)C(=C54)C=C3", "cid": 43770, "name": "Compound_43770", "mw": 320.37 }, { "smiles": "C1=CC(=CC2=C3C=CC4=C5C3=C(C=CC5=CC6=C4C=CC(=C6)F)C=C21)F", "cid": 43771, "name": "Compound_43771", "mw": 338.36 }, { "smiles": "C1=CC2=CC3=C(C=CC=C3S(=O)(=O)O)C=C2C(=C1)S(=O)(=O)O", "cid": 43772, "name": "Compound_43772", "mw": 338.36 }, { "smiles": "C1=CC2=CC3=C(C=C2C(=C1)S(=O)(=O)O)C(=CC=C3)S(=O)(=O)O", "cid": 43773, "name": "Compound_43773", "mw": 338.36 }, { "smiles": "CCN(C(C)OC)N=O", "cid": 43774, "name": "Compound_43774", "mw": 132.16 }, { "smiles": "CCN(COC)N=O", "cid": 43775, "name": "Compound_43775", "mw": 118.14 }, { "smiles": "CC(N(C)N=O)OC", "cid": 43776, "name": "Compound_43776", "mw": 118.14 }, { "smiles": "CC1=C2C3=C(C=CC2=C(C=C1)F)C4=CC=CC=C4C=C3", "cid": 43777, "name": "Compound_43777", "mw": 260.31 }, { "smiles": "CCCCCCCCCC=NN(C)C=O", "cid": 43778, "name": "Compound_43778", "mw": 212.34 }, { "smiles": "CC(C)CN(CC(C)C)C(=O)SC[C@@H](C(=O)O)N", "cid": 43781, "name": "Compound_43781", "mw": 276.4 }, { "smiles": "CCCN(CCC)C(=O)SC[C@@H](C(=O)O)NC(=O)C", "cid": 43782, "name": "Compound_43782", "mw": 290.39 }, { "smiles": "CC(C)CN(CC(C)C)C(=O)SC[C@@H](C(=O)O)NC(=O)C", "cid": 43783, "name": "Compound_43783", "mw": 318.44 }, { "smiles": "CC(C)CNC(=O)SC[C@@H](C(=O)O)NC(=O)C", "cid": 43784, "name": "Compound_43784", "mw": 262.33 }, { "smiles": "CCCN(CCC)C(=O)SCC(=O)NCC(=O)O", "cid": 43785, "name": "Compound_43785", "mw": 276.36 }, { "smiles": "CC(C)CN(CC(C)C)C(=O)SCC(=O)NCC(=O)O", "cid": 43786, "name": "Compound_43786", "mw": 304.41 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)C#N", "cid": 43787, "name": "Compound_43787", "mw": 223.23 }, { "smiles": "CCCN1CCN(CC1)C2=CC=C(C3=NO[N+](=C23)[O-])[N+](=O)[O-]", "cid": 43788, "name": "Compound_43788", "mw": 307.31 }, { "smiles": "C1CN(CCN1CCO)C2=CC=C(C3=NO[N+](=C23)[O-])[N+](=O)[O-]", "cid": 43789, "name": "Compound_43789", "mw": 309.28 }, { "smiles": "C1CN1C2=CC=C(C3=NO[N+](=C23)[O-])[N+](=O)[O-]", "cid": 43790, "name": "Compound_43790", "mw": 222.16 }, { "smiles": "C1CN(CCN1C2=CC=CC=C2)C3=CC=C(C4=NO[N+](=C34)[O-])[N+](=O)[O-]", "cid": 43791, "name": "Compound_43791", "mw": 341.33 }, { "smiles": "COC1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C4=NO[N+](=C34)[O-])[N+](=O)[O-]", "cid": 43792, "name": "Compound_43792", "mw": 371.35 }, { "smiles": "COC1=CC=CC(=C1)N2CCN(CC2)C3=CC=C(C4=NO[N+](=C34)[O-])[N+](=O)[O-]", "cid": 43793, "name": "Compound_43793", "mw": 371.35 }, { "smiles": "CC1=CC(=CC=C1)N2CCN(CC2)C3=CC=C(C4=NO[N+](=C34)[O-])[N+](=O)[O-]", "cid": 43794, "name": "Compound_43794", "mw": 355.35 }, { "smiles": "C1CN(CCN1CC2=CC=CC=C2)C3=CC=C(C4=NO[N+](=C34)[O-])[N+](=O)[O-]", "cid": 43795, "name": "Compound_43795", "mw": 355.35 }, { "smiles": "C1=CC(=C(C=C1[Hg])[N+](=O)[O-])O.O", "cid": 43796, "name": "Compound_43796", "mw": 356.71 }, { "smiles": "CCC#CC(CC)(CC)[NH3+].[Cl-]", "cid": 43797, "name": "Compound_43797", "mw": 175.7 }, { "smiles": "CCC#CC(CC)(CC)N", "cid": 43798, "name": "Compound_43798", "mw": 139.24 }, { "smiles": "CCC=CC(CC)(CC)N", "cid": 43800, "name": "Compound_43800", "mw": 141.26 }, { "smiles": "CCCC(CCC)(CC#C)N", "cid": 43804, "name": "Compound_43804", "mw": 153.27 }, { "smiles": "C1CC[C@H]([C@@H](C1)[NH-])[NH-].C(=O)(C(=O)[O-])[O-].[Pt+4]", "cid": 43805, "name": "Compound_43805", "mw": 395.27 }, { "smiles": "C1CC[C@H]([C@@H](C1)N)N", "cid": 43806, "name": "Compound_43806", "mw": 114.19 }, { "smiles": "CN1C2=CC=CC=C2C(=C1C(=O)O)C(C3=CC=CC=C3)OC", "cid": 43807, "name": "Compound_43807", "mw": 295.34 }, { "smiles": "CCOC(C1=CC=CC=C1)C2=C(N(C3=CC=CC=C32)C)C(=O)O", "cid": 43808, "name": "Compound_43808", "mw": 309.37 }, { "smiles": "C1CCC2=CN(C=C2C1)C3=CC=CC=C3", "cid": 43809, "name": "Compound_43809", "mw": 197.28 }, { "smiles": "C1CCC2=C(N(C=C2C1)C3=CC=CC=C3)C=NNC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]", "cid": 43810, "name": "Compound_43810", "mw": 405.41 }, { "smiles": "CCCCN(CC(=O)O)N=O", "cid": 43813, "name": "Compound_43813", "mw": 160.17 }, { "smiles": "C1C(OC(O1)CI)CO", "cid": 43814, "name": "Compound_43814", "mw": 244.03 }, { "smiles": "C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4", "cid": 43815, "name": "Compound_43815", "mw": 329.37 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)NC(=O)C5=CC=NC=C5.Cl", "cid": 43816, "name": "Compound_43816", "mw": 368.91 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)NC(=O)C5=CC=NC=C5", "cid": 43817, "name": "Compound_43817", "mw": 332.45 }, { "smiles": "CC(C12CC3CC(C1)CC(C3)C2)NC(=O)C4=CC=NC=C4.Cl", "cid": 43818, "name": "Compound_43818", "mw": 320.86 }, { "smiles": "CC(C12CC3CC(C1)CC(C3)C2)NC(=O)C4=CC=NC=C4", "cid": 43819, "name": "Compound_43819", "mw": 284.4 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=CC=NC=C4.Cl", "cid": 43820, "name": "Compound_43820", "mw": 306.84 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=CC=NC=C4", "cid": 43821, "name": "Compound_43821", "mw": 270.38 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)CCNC(=O)C4=CC=NC=C4.Cl", "cid": 43822, "name": "Compound_43822", "mw": 320.86 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)CCNC(=O)C4=CC=NC=C4", "cid": 43823, "name": "Compound_43823", "mw": 284.4 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)NC(=O)C4=CC=[N+](C=C4)[O-].Cl", "cid": 43824, "name": "Compound_43824", "mw": 308.81 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)NC(=O)C4=CC=[N+](C=C4)[O-]", "cid": 43825, "name": "Compound_43825", "mw": 272.35 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)NC(=O)C5=CC=[N+](C=C5)[O-].Cl", "cid": 43826, "name": "Compound_43826", "mw": 384.91 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)NC(=O)C5=CC=[N+](C=C5)[O-]", "cid": 43827, "name": "Compound_43827", "mw": 348.45 }, { "smiles": "CC(C12CC3CC(C1)CC(C3)C2)NC(=O)C4=CC=[N+](C=C4)[O-].Cl", "cid": 43828, "name": "Compound_43828", "mw": 336.86 }, { "smiles": "CC(C12CC3CC(C1)CC(C3)C2)NC(=O)C4=CC=[N+](C=C4)[O-]", "cid": 43829, "name": "Compound_43829", "mw": 300.4 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=CC=[N+](C=C4)[O-].Cl", "cid": 43830, "name": "Compound_43830", "mw": 322.84 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=CC=[N+](C=C4)[O-]", "cid": 43831, "name": "Compound_43831", "mw": 286.38 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)CCNC(=O)C4=CC=[N+](C=C4)[O-].Cl", "cid": 43832, "name": "Compound_43832", "mw": 336.86 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)CCNC(=O)C4=CC=[N+](C=C4)[O-]", "cid": 43833, "name": "Compound_43833", "mw": 300.4 }, { "smiles": "CCOC1=CC(=CC(=C1)C2=CC=CC=C2)CC(=O)O", "cid": 43834, "name": "Compound_43834", "mw": 256.3 }, { "smiles": "CCCOC1=CC(=CC(=C1)C2=CC=CC=C2)CC(=O)O", "cid": 43835, "name": "Compound_43835", "mw": 270.33 }, { "smiles": "CC(C)COC1=CC(=CC(=C1)C2=CC=CC=C2)CC(=O)O", "cid": 43836, "name": "Compound_43836", "mw": 284.36 }, { "smiles": "CCCCCOC1=CC(=CC(=C1)C2=CC=CC=C2)CC(=O)O", "cid": 43837, "name": "Compound_43837", "mw": 298.38 }, { "smiles": "CCOC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)O", "cid": 43838, "name": "Compound_43838", "mw": 290.75 }, { "smiles": "CCCCOC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)O", "cid": 43839, "name": "Compound_43839", "mw": 318.8 }, { "smiles": "CC(C)COC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)O", "cid": 43840, "name": "Compound_43840", "mw": 318.8 }, { "smiles": "CCCCCOC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)O", "cid": 43841, "name": "Compound_43841", "mw": 332.83 }, { "smiles": "COC1=CC(=CC(=C1)C2=C(C=C(C=C2)Cl)Cl)CC(=O)O", "cid": 43842, "name": "Compound_43842", "mw": 311.16 }, { "smiles": "COC1=CC(=CC(=C1)C2=CC=C(C=C2)F)CC(=O)O", "cid": 43843, "name": "Compound_43843", "mw": 260.26 }, { "smiles": "COC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CCO", "cid": 43844, "name": "Compound_43844", "mw": 262.74 }, { "smiles": "COC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CCC(=O)O", "cid": 43845, "name": "Compound_43845", "mw": 290.75 }, { "smiles": "CCOC(=O)CC1=CC(=CC(=C1)OC)C2=CC=C(C=C2)Cl", "cid": 43846, "name": "Compound_43846", "mw": 304.77 }, { "smiles": "COC(=O)CC1=CC(=CC(=C1)OS(=O)(=O)C)C2=CC=C(C=C2)Cl", "cid": 43847, "name": "Compound_43847", "mw": 354.81 }, { "smiles": "COC1=CC(=CC(=C1)C(=O)O)C2=CC=C(C=C2)Cl", "cid": 43848, "name": "Compound_43848", "mw": 262.69 }, { "smiles": "CC1=C(NC2=C1C=C(C=C2)OCC3=CC=CC=C3)C(=O)NNC(C)C", "cid": 43849, "name": "Compound_43849", "mw": 337.42 }, { "smiles": "CCCOC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)O", "cid": 43850, "name": "Compound_43850", "mw": 304.77 }, { "smiles": "CCC(=CCCC(C)(C=C)OC(=O)C)C", "cid": 43851, "name": "Compound_43851", "mw": 210.32 }, { "smiles": "C1=CC2=C(C=C(C=C2C=C1S(=O)(=O)O)S(=O)(=O)O)O", "cid": 43853, "name": "Compound_43853", "mw": 304.3 }, { "smiles": "CC1(CC2(C=CC3=C(C2(C(=O)C1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O", "cid": 43854, "name": "Compound_43854", "mw": 372.33 }, { "smiles": "CC(CC1=CC=CC=C1)N=CN(C)C", "cid": 43856, "name": "Compound_43856", "mw": 190.29 }, { "smiles": "CN(C)C=NCCC1=CC(=C(C=C1)OC)OC", "cid": 43857, "name": "Compound_43857", "mw": 236.31 }, { "smiles": "CCCCC(C)CO", "cid": 43858, "name": "Compound_43858", "mw": 116.2 }, { "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "cid": 43859, "name": "Compound_43859", "mw": 391.29 }, { "smiles": "CN1C2=NC=NC3=C2C(=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)C(=N1)N", "cid": 43860, "name": "Compound_43860", "mw": 400.29 }, { "smiles": "CC(=O)C(C)(O)OC", "cid": 43864, "name": "Compound_43864", "mw": 118.13 }, { "smiles": "CCOC(COCCOC)OCC", "cid": 43865, "name": "Compound_43865", "mw": 192.25 }, { "smiles": "CC1C2CCC3=C4CCC(C4(CCC3C2(CCC1O)C)C)C(C)CCCC(C)C", "cid": 43866, "name": "Compound_43866", "mw": 400.69 }, { "smiles": "CC(C)CCCC(C)C(C)C", "cid": 43867, "name": "Compound_43867", "mw": 156.31 }, { "smiles": "CCCCCCCCCCCCCCCCCCl", "cid": 43868, "name": "Compound_43868", "mw": 274.92 }, { "smiles": "C1=CC=C(C=C1)N(CCCCO)N=O", "cid": 43869, "name": "Compound_43869", "mw": 194.23 }, { "smiles": "C(CCO)CN(CCO)N=O", "cid": 43870, "name": "Compound_43870", "mw": 162.19 }, { "smiles": "C(CCO)CN(CCCO)N=O", "cid": 43871, "name": "Compound_43871", "mw": 176.22 }, { "smiles": "CCCCN(CC(CCO)O)N=O", "cid": 43872, "name": "Compound_43872", "mw": 190.24 }, { "smiles": "CCCCN(CCC(=O)O)N=O", "cid": 43873, "name": "Compound_43873", "mw": 174.2 }, { "smiles": "CC(C)(C)N(CCCC(=O)O)N=O", "cid": 43874, "name": "Compound_43874", "mw": 188.23 }, { "smiles": "CCCCCN(CCCC(=O)O)N=O", "cid": 43875, "name": "Compound_43875", "mw": 202.25 }, { "smiles": "C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)C(F)(F)F", "cid": 43876, "name": "Compound_43876", "mw": 514.59 }, { "smiles": "C1=CC(=CC=C1C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)C(F)(F)F)C(F)(F)F", "cid": 43877, "name": "Compound_43877", "mw": 388.27 }, { "smiles": "COC1=CC=CC2=C1OC(C2)CNCC=C", "cid": 43879, "name": "Compound_43879", "mw": 219.28 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C=NNC(=O)N", "cid": 43880, "name": "Compound_43880", "mw": 232.07 }, { "smiles": "CNN=CC1=CC=CC=C1CCCl", "cid": 43881, "name": "Compound_43881", "mw": 196.68 }, { "smiles": "CNC(=O)OCC1=C(C(=CC=C1)Cl)Cl", "cid": 43882, "name": "Compound_43882", "mw": 234.08 }, { "smiles": "C[N+](C)(C)CCNC(=O)C1=CC=CC=C1C(=O)NCC[N+](C)(C)C.[I-].[I-]", "cid": 43883, "name": "Compound_43883", "mw": 590.29 }, { "smiles": "C[N+](C)(C)CCNC(=O)C1=CC=C(C=C1)C(=O)NCC[N+](C)(C)C.[I-].[I-]", "cid": 43885, "name": "Compound_43885", "mw": 590.29 }, { "smiles": "CC[N+](CC)(CC)CCNC(=O)C(=O)NCC[N+](CC)(CC)CC.[I-].[I-]", "cid": 43887, "name": "Compound_43887", "mw": 598.35 }, { "smiles": "C[N+](C)(C)CCNC(=O)C(=O)NCC[N+](C)(C)C.[I-].[I-]", "cid": 43889, "name": "Compound_43889", "mw": 514.19 }, { "smiles": "C[N+](C)(C)CCNC(=O)CC(=O)NCC[N+](C)(C)C.[I-].[I-]", "cid": 43891, "name": "Compound_43891", "mw": 528.22 }, { "smiles": "C[N+](C)(C)CCNC(=O)CCCCC(=O)NCC[N+](C)(C)C.[I-].[I-]", "cid": 43895, "name": "Compound_43895", "mw": 570.3 }, { "smiles": "CC[N+](CC)(CC)CCNC(=O)CCC(=O)NCC[N+](CC)(CC)CC.[I-].[I-]", "cid": 43899, "name": "Compound_43899", "mw": 626.41 }, { "smiles": "CC[N+](CC)(CC)CCNC(=O)CCCCC(=O)NCC[N+](CC)(CC)CC.[I-].[I-]", "cid": 43903, "name": "Compound_43903", "mw": 654.46 }, { "smiles": "CCOC(=O)NCC(C1=CC(=CC=C1)C(F)(F)F)OC", "cid": 43905, "name": "Compound_43905", "mw": 291.27 }, { "smiles": "CC[NH2+]CC(C1=CC=C(C=C1)F)O.[Cl-]", "cid": 43906, "name": "Compound_43906", "mw": 219.69 }, { "smiles": "CCNCC(C1=CC=C(C=C1)F)O", "cid": 43907, "name": "Compound_43907", "mw": 183.23 }, { "smiles": "C1=CC(=CC(=C1)C(F)(F)F)C(C[NH3+])O.[Cl-]", "cid": 43908, "name": "Compound_43908", "mw": 241.64 }, { "smiles": "CC[NH2+]CC(C1=CC(=CC=C1)C(F)(F)F)O.[Cl-]", "cid": 43909, "name": "Compound_43909", "mw": 269.69 }, { "smiles": "CCNCC(C1=CC(=CC=C1)C(F)(F)F)O", "cid": 43910, "name": "Compound_43910", "mw": 233.23 }, { "smiles": "CC1=CC(=CC=C1)C(=O)C2=CC(=C(C=C2)O)C", "cid": 43911, "name": "Compound_43911", "mw": 226.27 }, { "smiles": "C[N+](C)(C)CCNC(=O)CCC(=O)NCC[N+](C)(C)C.[I-].[I-]", "cid": 43912, "name": "Compound_43912", "mw": 542.24 }, { "smiles": "CC[N+](CC)(CC)CCNC(=O)CC(=O)NCC[N+](CC)(CC)CC.[I-].[I-]", "cid": 43914, "name": "Compound_43914", "mw": 612.38 }, { "smiles": "CC1=CC2=C(C=C1C)C(=O)C(=[N+]([O-])[O-])C2=O.O.[Na+]", "cid": 43916, "name": "Compound_43916", "mw": 259.19 }, { "smiles": "CC(COC1=CC=C(C=C1)NC(=O)C)NCCOC(C2=CC=CC=C2)C3=CC=CC=C3.CC(COC1=CC=C(C=C1)NC(=O)C)NCCOC(C2=CC=CC=C2)C3=CC=CC=C3.C(=O)(C(=O)O)O", "cid": 43918, "name": "Compound_43918", "mw": 927.11 }, { "smiles": "CC(COC1=CC=C(C=C1)NC(=O)C)NCCOC(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 43919, "name": "Compound_43919", "mw": 418.54 }, { "smiles": "C[N+](C)(C)CCCCCC1=CC=CC=C1.[I-]", "cid": 43920, "name": "Compound_43920", "mw": 333.26 }, { "smiles": "CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)F", "cid": 43922, "name": "Compound_43922", "mw": 250.27 }, { "smiles": "CCCCC(CC)CCCC(C)C", "cid": 43923, "name": "Compound_43923", "mw": 184.37 }, { "smiles": "CCCC(C)C(C)CCCC(C)C", "cid": 43924, "name": "Compound_43924", "mw": 184.37 }, { "smiles": "CCC(CC(C)(C)C)CC(C)(C)C", "cid": 43925, "name": "Compound_43925", "mw": 184.37 }, { "smiles": "CCC#C[Si](C)(C)C", "cid": 43926, "name": "Compound_43926", "mw": 126.27 }, { "smiles": "CCCCCCCCC(F)F", "cid": 43928, "name": "Compound_43928", "mw": 164.24 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)C=C(C#N)C(=O)OCC", "cid": 43929, "name": "Compound_43929", "mw": 272.35 }, { "smiles": "CNCCC1CCCCC1", "cid": 43930, "name": "Compound_43930", "mw": 141.26 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=C(O2)C=C(C=C3)CC(=O)O", "cid": 43931, "name": "Compound_43931", "mw": 253.26 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=C(O2)C=C(C=C3)CC[NH3+].[Cl-]", "cid": 43932, "name": "Compound_43932", "mw": 274.75 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=C(O2)C=C(C=C3)CCN", "cid": 43933, "name": "Compound_43933", "mw": 238.29 }, { "smiles": "CC(C[NH3+])C1=CC2=C(C=C1)N=C(O2)C3=CC=CC=C3.C(CC(=O)[O-])C(=O)O", "cid": 43934, "name": "Compound_43934", "mw": 370.41 }, { "smiles": "CC(CN)C1=CC2=C(C=C1)N=C(O2)C3=CC=CC=C3", "cid": 43935, "name": "Compound_43935", "mw": 252.32 }, { "smiles": "CC(C1=CC2=C(C=C1)N=C(O2)C3=C(C=C(C=C3)Cl)Cl)C(=O)O", "cid": 43936, "name": "Compound_43936", "mw": 336.17 }, { "smiles": "CC(=[N+](C)[O-])C=CC1=CN=C(N1C)[N+](=O)[O-]", "cid": 43937, "name": "Compound_43937", "mw": 224.22 }, { "smiles": "CN1C2=C(C=C(C=C2)[N+](=O)[O-])C(N=CC1=O)(C3=CC=CC=C3)OC", "cid": 43938, "name": "Compound_43938", "mw": 325.32 }, { "smiles": "CCCCCCCC(Br)Br", "cid": 43939, "name": "Compound_43939", "mw": 272.02 }, { "smiles": "CCCCCCCCC(Br)Br", "cid": 43940, "name": "Compound_43940", "mw": 286.05 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-].C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl", "cid": 43941, "name": "Compound_43941", "mw": 580.12 }, { "smiles": "CC1C(C(CC(O1)OC2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C(C)O)O)N)O", "cid": 43942, "name": "Compound_43942", "mw": 515.52 }, { "smiles": "CCCCC(CCCC)C(C)CC", "cid": 43943, "name": "Compound_43943", "mw": 184.37 }, { "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NC2CN3CCC2CC3", "cid": 43944, "name": "Compound_43944", "mw": 339.42 }, { "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NCCC2CN3CCC2CC3", "cid": 43945, "name": "Compound_43945", "mw": 367.47 }, { "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NC23CCN(CC2)CC3.COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NC23CCN(CC2)CC3.O", "cid": 43946, "name": "Compound_43946", "mw": 696.85 }, { "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NC23CCN(CC2)CC3", "cid": 43947, "name": "Compound_43947", "mw": 339.42 }, { "smiles": "CCO.COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NCCCOC2CN3CCC2CC3", "cid": 43948, "name": "Compound_43948", "mw": 443.57 }, { "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NCCCOC2CN3CCC2CC3", "cid": 43949, "name": "Compound_43949", "mw": 397.5 }, { "smiles": "COC1=C(C=C2C3C4=C(C=CC(=C4)Cl)N=C(CN3CCC2=C1)C5=CC=CC=C5)OC", "cid": 43950, "name": "Compound_43950", "mw": 418.92 }, { "smiles": "COC1=C(C=C2C3C4=C(C=CC(=C4)Cl)N=C(CN3CCC2=C1)C5=CC=C(C=C5)C6=CC=CC=C6)OC", "cid": 43951, "name": "Compound_43951", "mw": 495.02 }, { "smiles": "COC1=C(C=C2C3C4=C(C=C(C=C4)Cl)N=C(CN3CCC2=C1)C5=CC=C(C=C5)C6=CC=CC=C6)OC", "cid": 43952, "name": "Compound_43952", "mw": 495.02 }, { "smiles": "COC1=C(C=C2C(=C1)CC[N+]3=C2C4=C(C=CC(=C4)Cl)N=C(C3)C5=CC=C(C=C5)Br)OC.[Br-]", "cid": 43953, "name": "Compound_43953", "mw": 576.72 }, { "smiles": "COC1=C(C=C2C(=C1)CC[N+]3=C2C4=C(C=CC(=C4)Cl)N=C(C3)C5=CC=C(C=C5)C6=CC=CC=C6)OC.[Br-]", "cid": 43955, "name": "Compound_43955", "mw": 573.92 }, { "smiles": "C1=CC(=C(C(=C1)F)C=NCCN=CC2=C(C=CC=C2F)[O-])[O-].[Co+2]", "cid": 43957, "name": "Compound_43957", "mw": 361.21 }, { "smiles": "C1=CC(=C(C(=C1)F)C=NCCN=CC2=C(C=CC=C2F)O)O", "cid": 43958, "name": "Compound_43958", "mw": 304.3 }, { "smiles": "CCCN(C(=O)C(=O)N(CCC)[N+](=O)[O-])[N+](=O)[O-]", "cid": 43959, "name": "Compound_43959", "mw": 262.22 }, { "smiles": "C(CO[N+](=O)[O-])N(C(=O)C(=O)N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 43960, "name": "Compound_43960", "mw": 356.16 }, { "smiles": "C1=CC=C(C(=C1)CN)SC2=CC=CC=C2CO", "cid": 43961, "name": "Compound_43961", "mw": 245.35 }, { "smiles": "C[NH2+]CCCCOC1=CC=CC=C1CC2=CC=CC=C2.[Cl-]", "cid": 43962, "name": "Compound_43962", "mw": 305.85 }, { "smiles": "CCCC(C)CCCCC(C)(C)C", "cid": 43963, "name": "Compound_43963", "mw": 184.37 }, { "smiles": "CCCCOC(C)CCC", "cid": 43964, "name": "Compound_43964", "mw": 144.26 }, { "smiles": "COC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Cl)C4=[N+](C2)CCC5=CC(=C(C=C54)OC)OC.[Br-]", "cid": 43965, "name": "Compound_43965", "mw": 527.85 }, { "smiles": "CCC=CC(C)C(=O)O", "cid": 43967, "name": "Compound_43967", "mw": 128.17 }, { "smiles": "CN(C)C1=CC=C(C=C1)C=NN(C)CCCl", "cid": 43968, "name": "Compound_43968", "mw": 239.75 }, { "smiles": "CCOC(=O)[N-][N+](=O)[O-].[NH4+]", "cid": 43969, "name": "Compound_43969", "mw": 151.12 }, { "smiles": "CCOC(=O)N[N+](=O)[O-]", "cid": 43970, "name": "Compound_43970", "mw": 134.09 }, { "smiles": "CC(CCO)NC1=C(S(=O)(=O)C2=CC=CC=C21)Cl", "cid": 43971, "name": "Compound_43971", "mw": 287.77 }, { "smiles": "C1=CC=C2C(=C1)C(=C(S2(=O)=O)Cl)NCCC(CO)N", "cid": 43972, "name": "Compound_43972", "mw": 302.78 }, { "smiles": "CCN(CC)CCCC(C)NC1=C(S(=O)(=O)C2=CC=CC=C21)Cl", "cid": 43973, "name": "Compound_43973", "mw": 356.92 }, { "smiles": "C1CCN(C1)C2=C(S(=O)(=O)C3=CC=CC=C32)Cl", "cid": 43974, "name": "Compound_43974", "mw": 269.75 }, { "smiles": "C1CN1C2=C(S(=O)(=O)C3=CC=CC=C32)Cl", "cid": 43975, "name": "Compound_43975", "mw": 241.7 }, { "smiles": "C1COCCN1CCNC2=C(S(=O)(=O)C3=CC=CC=C32)Cl", "cid": 43976, "name": "Compound_43976", "mw": 328.82 }, { "smiles": "CC(=O)C1(CC[NH+](CC1)CCC[NH+]2CCCCC2)C3=CC(=CC=C3)Cl.[Cl-].[Cl-]", "cid": 43977, "name": "Compound_43977", "mw": 435.87 }, { "smiles": "CC(=O)C1(CCN(CC1)CCCN2CCCCC2)C3=CC(=CC=C3)Cl", "cid": 43978, "name": "Compound_43978", "mw": 362.94 }, { "smiles": "CCCC(=O)C1(CC[NH+](CC1)CCC[NH+]2CCCCC2)C3=CC(=CC=C3)Cl.[Cl-].[Cl-]", "cid": 43979, "name": "Compound_43979", "mw": 463.92 }, { "smiles": "CCCC(=O)C1(CCN(CC1)CCCN2CCCCC2)C3=CC(=CC=C3)Cl", "cid": 43980, "name": "Compound_43980", "mw": 391.0 }, { "smiles": "CC(=O)C1(CC[NH+](CC1)CCC[NH+]2CCOCC2)C3=CC(=CC=C3)Cl.[Cl-].[Cl-]", "cid": 43981, "name": "Compound_43981", "mw": 437.84 }, { "smiles": "CC(=O)C1(CCN(CC1)CCCN2CCOCC2)C3=CC(=CC=C3)Cl", "cid": 43982, "name": "Compound_43982", "mw": 364.92 }, { "smiles": "CCCC(=O)C1(CC[NH+](CC1)CCC[NH+]2CCOCC2)C3=CC(=CC=C3)Cl.[Cl-].[Cl-]", "cid": 43983, "name": "Compound_43983", "mw": 465.89 }, { "smiles": "CCCC(=O)C1(CCN(CC1)CCCN2CCOCC2)C3=CC(=CC=C3)Cl", "cid": 43984, "name": "Compound_43984", "mw": 392.97 }, { "smiles": "CC(=O)C1(CCN(CC1)CCCN2CCN(CC2)C)C3=CC(=CC=C3)Cl.Cl.Cl.Cl", "cid": 43985, "name": "Compound_43985", "mw": 487.34 }, { "smiles": "CC(=O)C1(CCN(CC1)CCCN2CCN(CC2)C)C3=CC(=CC=C3)Cl", "cid": 43986, "name": "Compound_43986", "mw": 377.96 }, { "smiles": "CCCC(=O)C1(CCN(CC1)CCCN2CCN(CC2)C)C3=CC(=CC=C3)Cl.Cl.Cl.Cl", "cid": 43987, "name": "Compound_43987", "mw": 515.4 }, { "smiles": "CCCC(=O)C1(CCN(CC1)CCCN2CCN(CC2)C)C3=CC(=CC=C3)Cl", "cid": 43988, "name": "Compound_43988", "mw": 406.01 }, { "smiles": "CCOC(=O)C(C1=CC=CC=C1C)O[Si](CC)(CC)CC", "cid": 43989, "name": "Compound_43989", "mw": 308.49 }, { "smiles": "C1CSC(=NNC(=O)C2=CC=CC=C2)S1", "cid": 43990, "name": "Compound_43990", "mw": 238.34 }, { "smiles": "CC1=C(C=CC(=C1)N)N=NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 43991, "name": "Compound_43991", "mw": 256.27 }, { "smiles": "CCC1=CC=CC=C1N=CN(C)C", "cid": 43992, "name": "Compound_43992", "mw": 176.26 }, { "smiles": "CN(C)C=NC1=CC2=C(C=C1)OCO2", "cid": 43993, "name": "Compound_43993", "mw": 192.22 }, { "smiles": "CN(C)C=NC1=CC(=C(C=C1OC)OC)Cl", "cid": 43994, "name": "Compound_43994", "mw": 242.71 }, { "smiles": "CC1=[NH+]C=C(C2=CC(=C(C=C12)OC)OC)CC3=CC=C(C=C3)Cl.[Br-]", "cid": 43995, "name": "Compound_43995", "mw": 408.72 }, { "smiles": "CC1=NC=C(C2=CC(=C(C=C12)OC)OC)CC3=CC=C(C=C3)Cl", "cid": 43996, "name": "Compound_43996", "mw": 327.81 }, { "smiles": "CCC1=[NH+]C=C(C2=CC(=C(C=C21)OC)OC)CC3=CC=C(C=C3)Cl.[Br-]", "cid": 43997, "name": "Compound_43997", "mw": 422.75 }, { "smiles": "CCC1=NC=C(C2=CC(=C(C=C21)OC)OC)CC3=CC=C(C=C3)Cl", "cid": 43998, "name": "Compound_43998", "mw": 341.84 }, { "smiles": "CC(C)C1=[NH+]C=C(C2=CC(=C(C=C21)OC)OC)CC3=CC=C(C=C3)Cl.[Br-]", "cid": 43999, "name": "Compound_43999", "mw": 436.78 }, { "smiles": "CC(C)C1=NC=C(C2=CC(=C(C=C21)OC)OC)CC3=CC=C(C=C3)Cl", "cid": 44000, "name": "Compound_44000", "mw": 355.87 }, { "smiles": "COC1=C(C=C2C(=C1)C(=C[NH+]=C2CC3=CC=CC=C3)CC4=CC=C(C=C4)Cl)OC.[Br-]", "cid": 44001, "name": "Compound_44001", "mw": 484.82 }, { "smiles": "COC1=C(C=C2C(=C1)C(=CN=C2CC3=CC=CC=C3)CC4=CC=C(C=C4)Cl)OC", "cid": 44002, "name": "Compound_44002", "mw": 403.91 }, { "smiles": "CC1=C(C2=CC(=C(C=C2C=[NH+]1)OC)OC)CC3=CC=C(C=C3)Cl.[Br-]", "cid": 44003, "name": "Compound_44003", "mw": 408.72 }, { "smiles": "CC1=C(C2=CC(=C(C=C2C=N1)OC)OC)CC3=CC=C(C=C3)Cl", "cid": 44004, "name": "Compound_44004", "mw": 327.81 }, { "smiles": "CC=C1CCC(=C1)C", "cid": 44005, "name": "Compound_44005", "mw": 108.18 }, { "smiles": "CCC(C)CCCCC(C)(C)CC", "cid": 44006, "name": "Compound_44006", "mw": 184.37 }, { "smiles": "CCC1CC(=C(C1CC)C(=O)C)C", "cid": 44007, "name": "Compound_44007", "mw": 180.29 }, { "smiles": "CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CN3CCOCC3", "cid": 44008, "name": "Compound_44008", "mw": 352.46 }, { "smiles": "C[NH+](C)C[C@H]1[C@H](C2CCC1CC2)C3=CC=CC=C3Cl.[Cl-]", "cid": 44009, "name": "Compound_44009", "mw": 314.3 }, { "smiles": "CN(C)C[C@H]1[C@H](C2CCC1CC2)C3=CC=CC=C3Cl", "cid": 44010, "name": "Compound_44010", "mw": 277.84 }, { "smiles": "C[NH+](C)C[C@H]1[C@H](C2CCC1CC2)C3=CC(=CC=C3)Cl.[Cl-]", "cid": 44011, "name": "Compound_44011", "mw": 314.3 }, { "smiles": "CN(C)C[C@H]1[C@H](C2CCC1CC2)C3=CC(=CC=C3)Cl", "cid": 44012, "name": "Compound_44012", "mw": 277.84 }, { "smiles": "C[NH+](C)C[C@H]1[C@H](C2CCC1CC2)C3=CC=C(C=C3)F.[Cl-]", "cid": 44013, "name": "Compound_44013", "mw": 297.85 }, { "smiles": "CN(C)C[C@H]1[C@H](C2CCC1CC2)C3=CC=C(C=C3)F", "cid": 44014, "name": "Compound_44014", "mw": 261.38 }, { "smiles": "C[NH2+]C[C@H]1[C@H](C2CCC1CC2)C3=CC=C(C=C3)F.[Cl-]", "cid": 44015, "name": "Compound_44015", "mw": 283.82 }, { "smiles": "C[NH2+]C[C@H]1[C@H](C2CCC1CC2)C3=CC(=C(C=C3)Cl)Cl.[Cl-]", "cid": 44017, "name": "Compound_44017", "mw": 334.72 }, { "smiles": "CNC[C@H]1[C@H](C2CCC1CC2)C3=CC(=C(C=C3)Cl)Cl", "cid": 44018, "name": "Compound_44018", "mw": 298.26 }, { "smiles": "C[NH2+]C[C@H]1[C@H](C2CCC1CC2)C3=CC=CC=C3.[Cl-]", "cid": 44019, "name": "Compound_44019", "mw": 265.83 }, { "smiles": "C[NH+](C)CC1=C(C2CCC1CC2)C3=CC=CC=C3.[Cl-]", "cid": 44021, "name": "Compound_44021", "mw": 277.84 }, { "smiles": "CN(C)CC1=C(C2CCC1CC2)C3=CC=CC=C3", "cid": 44022, "name": "Compound_44022", "mw": 241.38 }, { "smiles": "C[NH+](C)C[C@H]1[C@H](C2CCC1CC2)C3=CC(=C(C=C3)Cl)Cl.[Cl-]", "cid": 44023, "name": "Compound_44023", "mw": 348.74 }, { "smiles": "CN(C)C[C@H]1[C@H](C2CCC1CC2)C3=CC(=C(C=C3)Cl)Cl", "cid": 44024, "name": "Compound_44024", "mw": 312.28 }, { "smiles": "C[NH2+]CC1=C(C2CCC1CC2)C3=CC(=C(C=C3)Cl)Cl.[Cl-]", "cid": 44025, "name": "Compound_44025", "mw": 332.7 }, { "smiles": "CNCC1=C(C2CCC1CC2)C3=CC(=C(C=C3)Cl)Cl", "cid": 44026, "name": "Compound_44026", "mw": 296.24 }, { "smiles": "C[NH2+]C[C@H]1[C@H](C2CCC1CC2)C3=C(C=C(C=C3)Cl)Cl.[Cl-]", "cid": 44027, "name": "Compound_44027", "mw": 334.72 }, { "smiles": "CNC[C@H]1[C@H](C2CCC1CC2)C3=C(C=C(C=C3)Cl)Cl", "cid": 44028, "name": "Compound_44028", "mw": 298.26 }, { "smiles": "C[NH+](C)C[C@H]1[C@H](C2CCC1CC2)C3=CC=C(C=C3)Br.[Cl-]", "cid": 44029, "name": "Compound_44029", "mw": 358.75 }, { "smiles": "CN(C)C[C@H]1[C@H](C2CCC1CC2)C3=CC=C(C=C3)Br", "cid": 44030, "name": "Compound_44030", "mw": 322.29 }, { "smiles": "C[NH2+]C[C@H]1[C@H](C2CCC1CC2)C3=CC=C(C=C3)Br.[Cl-]", "cid": 44031, "name": "Compound_44031", "mw": 344.72 }, { "smiles": "C[NH2+]C[C@H]1[C@H](C2CCC1CC2)C3=CC(=C(C=C3)Cl)C(F)(F)F.[Cl-]", "cid": 44033, "name": "Compound_44033", "mw": 368.27 }, { "smiles": "CNC[C@H]1[C@H](C2CCC1CC2)C3=CC(=C(C=C3)Cl)C(F)(F)F", "cid": 44034, "name": "Compound_44034", "mw": 331.81 }, { "smiles": "C[NH2+]CC1=C(C2CCC1CC2)C3=CC=C(C=C3)Cl.[Cl-]", "cid": 44035, "name": "Compound_44035", "mw": 298.26 }, { "smiles": "CNCC1=C(C2CCC1CC2)C3=CC=C(C=C3)Cl", "cid": 44036, "name": "Compound_44036", "mw": 261.8 }, { "smiles": "C[NH+](C)CC1=C(C2CCC1CC2)C3=CC=C(C=C3)Cl.[Cl-]", "cid": 44037, "name": "Compound_44037", "mw": 312.28 }, { "smiles": "CN(C)CC1=C(C2CCC1CC2)C3=CC=C(C=C3)Cl", "cid": 44038, "name": "Compound_44038", "mw": 275.82 }, { "smiles": "C[NH+](C)C[C@H]1[C@H](C2CCC1CC2)C3=CC=CC=C3.[Cl-]", "cid": 44039, "name": "Compound_44039", "mw": 279.86 }, { "smiles": "C(C#C[Hg]C#CCO)O", "cid": 44041, "name": "Compound_44041", "mw": 310.7 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)F", "cid": 44042, "name": "Compound_44042", "mw": 288.32 }, { "smiles": "C[N+](=CNC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C.[Cl-]", "cid": 44043, "name": "Compound_44043", "mw": 314.77 }, { "smiles": "C[NH+](C)CC1=C(C2CCC1CC2)C3=CC(=C(C=C3)Cl)Cl.[Cl-]", "cid": 44045, "name": "Compound_44045", "mw": 346.73 }, { "smiles": "CN(C)CC1=C(C2CCC1CC2)C3=CC(=C(C=C3)Cl)Cl", "cid": 44046, "name": "Compound_44046", "mw": 310.27 }, { "smiles": "CC(C[N+](C)(C)C)OC(=O)C1=CC=CC=C1.[I-]", "cid": 44050, "name": "Compound_44050", "mw": 349.21 }, { "smiles": "C1=CC(=C(C=C1C(F)(F)F)NC2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)Cl", "cid": 44052, "name": "Compound_44052", "mw": 429.66 }, { "smiles": "C1C(=O)N(C(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)F)C(=O)CCN", "cid": 44054, "name": "Compound_44054", "mw": 358.33 }, { "smiles": "C1C(=O)N(C(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)Cl)C(=O)CCN", "cid": 44056, "name": "Compound_44056", "mw": 374.78 }, { "smiles": "C1C(=O)N(C(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)C#N)C(=O)CCN", "cid": 44058, "name": "Compound_44058", "mw": 365.35 }, { "smiles": "C[NH+](C)CC[NH2+]CCC(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-].[Cl-]", "cid": 44059, "name": "Compound_44059", "mw": 355.35 }, { "smiles": "CN(C)CCNCCC(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 44060, "name": "Compound_44060", "mw": 282.43 }, { "smiles": "C1=CC=C(C=C1)C(CC[NH2+]CCC2=CC3=CC=CC=C3[NH2+]2)C4=CC=CC=C4.[Cl-].[Cl-]", "cid": 44061, "name": "Compound_44061", "mw": 427.42 }, { "smiles": "C1=CC=C(C=C1)C(CCNCCC2=CC3=CC=CC=C3N2)C4=CC=CC=C4", "cid": 44062, "name": "Compound_44062", "mw": 354.5 }, { "smiles": "C[NH+](C)CC[NH2+]CC=C1C2=CC=CC=C2CCC3=CC=CC=C31.[Cl-].[Cl-]", "cid": 44063, "name": "Compound_44063", "mw": 379.38 }, { "smiles": "CN(C)CCNCC=C1C2=CC=CC=C2CCC3=CC=CC=C31", "cid": 44064, "name": "Compound_44064", "mw": 306.45 }, { "smiles": "CC[NH+](CC)CC[NH2+]CC=C1C2=CC=CC=C2CCC3=CC=CC=C31.[Cl-].[Cl-]", "cid": 44065, "name": "Compound_44065", "mw": 407.43 }, { "smiles": "CCN(CC)CCNCC=C1C2=CC=CC=C2CCC3=CC=CC=C31", "cid": 44066, "name": "Compound_44066", "mw": 334.51 }, { "smiles": "C1CC(C(C1)[NH2+]CC=C2C3=CC=CC=C3CCC4=CC=CC=C42)C[NH3+].[Cl-].[Cl-]", "cid": 44067, "name": "Compound_44067", "mw": 405.41 }, { "smiles": "C1CC(C(C1)NCC=C2C3=CC=CC=C3CCC4=CC=CC=C42)CN", "cid": 44068, "name": "Compound_44068", "mw": 332.49 }, { "smiles": "C1=C(C=C(C2=C1OC3=C(O2)C(=CC(=C3)Cl)Cl)Cl)Cl", "cid": 44069, "name": "Compound_44069", "mw": 321.97 }, { "smiles": "C1=CC(=C(C2=C1OC3=C(O2)C(=C(C=C3)Cl)Cl)Cl)Cl", "cid": 44070, "name": "Compound_44070", "mw": 321.97 }, { "smiles": "C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)[O-].[Na+]", "cid": 44072, "name": "Compound_44072", "mw": 383.64 }, { "smiles": "C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O", "cid": 44073, "name": "Compound_44073", "mw": 361.66 }, { "smiles": "COC(=O)C[NH+](CC(=O)OC)[C@@H]1CC1[NH+](CC(=O)OC)CC(=O)OC.[Cl-].[Cl-]", "cid": 44074, "name": "Compound_44074", "mw": 433.29 }, { "smiles": "COC(=O)CN(CC(=O)OC)[C@@H]1CC1N(CC(=O)OC)CC(=O)OC", "cid": 44075, "name": "Compound_44075", "mw": 360.36 }, { "smiles": "C1[C@H](C1N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O", "cid": 44076, "name": "Compound_44076", "mw": 304.26 }, { "smiles": "C1CC[NH+](C1)CC2CCC3=CC=CC=C3C2=O.[Cl-]", "cid": 44077, "name": "Compound_44077", "mw": 265.78 }, { "smiles": "C1CCN(C1)CC2CCC3=CC=CC=C3C2=O", "cid": 44078, "name": "Compound_44078", "mw": 229.32 }, { "smiles": "CC1=CC2C(C2(C)C)CC1C(=O)C", "cid": 44079, "name": "Compound_44079", "mw": 178.28 }, { "smiles": "C1=CC=C(C=C1)C(=O)OCC(=O)CF", "cid": 44080, "name": "Compound_44080", "mw": 196.18 }, { "smiles": "C1=CC(=CC=C1C(=O)OCC(=O)CF)[N+](=O)[O-]", "cid": 44081, "name": "Compound_44081", "mw": 241.17 }, { "smiles": "C1=CC(=CC=C1C(=O)OCC(=O)CCl)[N+](=O)[O-]", "cid": 44082, "name": "Compound_44082", "mw": 257.63 }, { "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)OCC(=O)CCl", "cid": 44083, "name": "Compound_44083", "mw": 302.63 }, { "smiles": "COC(COC(=O)C1=CC=CC=C1)(CF)OC", "cid": 44084, "name": "Compound_44084", "mw": 242.25 }, { "smiles": "CC(=O)OCC(=O)CF", "cid": 44085, "name": "Compound_44085", "mw": 134.11 }, { "smiles": "C1=CC=C(C=C1)C(=O)OCC(CF)O", "cid": 44086, "name": "Compound_44086", "mw": 198.19 }, { "smiles": "C1=CC=C(C=C1)C(=O)OCC(CBr)O", "cid": 44087, "name": "Compound_44087", "mw": 259.1 }, { "smiles": "COC(=O)C=CCC=CCC1[C@H](C(CC1O)O)C=C[C@H](COC2=CC(=CC=C2)Cl)O", "cid": 44089, "name": "Compound_44089", "mw": 436.93 }, { "smiles": "C1=CC(=CC=C1C(C=O)C#N)Cl", "cid": 44090, "name": "Compound_44090", "mw": 179.61 }, { "smiles": "COC(=O)C=CCC=CCC1[C@H](C(CC1O)O)C=C[C@H](COC2=CC=CC(=C2)C(F)(F)F)O", "cid": 44091, "name": "Compound_44091", "mw": 470.48 }, { "smiles": "CCN(CCO)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 44092, "name": "Compound_44092", "mw": 359.34 }, { "smiles": "C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O", "cid": 44093, "name": "Compound_44093", "mw": 217.29 }, { "smiles": "CCC(CC)C1=CC(=CC=C1)OC(=O)N(C)N=O", "cid": 44094, "name": "Compound_44094", "mw": 250.3 }, { "smiles": "C1CC1C(C2CC2)(C3=CC=C(C=C3)F)O", "cid": 44095, "name": "Compound_44095", "mw": 206.26 }, { "smiles": "C1CC1C(C2CC2)(C3=CC=C(C=C3)Cl)O", "cid": 44096, "name": "Compound_44096", "mw": 222.72 }, { "smiles": "C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N", "cid": 44097, "name": "Compound_44097", "mw": 532.56 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)N=O)C", "cid": 44098, "name": "Compound_44098", "mw": 250.25 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C(C(=C(C=C23)Cl)Cl)Cl", "cid": 44101, "name": "Compound_44101", "mw": 305.97 }, { "smiles": "C1=C(C=C(C(=C1[NH3+])O)Cl)[N+](=O)[O-].[Cl-]", "cid": 44102, "name": "Compound_44102", "mw": 225.03 }, { "smiles": "CN1CCCC1=NC(=NC2=CC=CC=C2)N3CCCC3.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 44103, "name": "Compound_44103", "mw": 420.47 }, { "smiles": "CN1CCCC1=NC(=NC2=CC=CC=C2)N3CCCC3", "cid": 44104, "name": "Compound_44104", "mw": 270.38 }, { "smiles": "CCOC(=O)N(CCO)N=O", "cid": 44105, "name": "Compound_44105", "mw": 162.15 }, { "smiles": "CC1=C2C=CC3=C(C2=CC4=CC=CC=C14)C(C(C=C3)O)O", "cid": 44106, "name": "Compound_44106", "mw": 276.34 }, { "smiles": "CC1=C2C=CC3=C(C2=CC4=CC=CC=C14)C=CC(C3O)O", "cid": 44107, "name": "Compound_44107", "mw": 276.34 }, { "smiles": "C1=CC(=CC=C1C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N", "cid": 44108, "name": "Compound_44108", "mw": 356.38 }, { "smiles": "C1=CC(=CC=C1CNS(=O)(=O)C2=CC=C(C=C2)C(=O)O)S(=O)(=O)N", "cid": 44109, "name": "Compound_44109", "mw": 370.41 }, { "smiles": "C1=CC(=CC(=C1)S(=O)(=O)NNS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N)C(=O)O", "cid": 44110, "name": "Compound_44110", "mw": 435.46 }, { "smiles": "C1=CC(=CC=C1N)N.C(=O)(C(=O)O)O", "cid": 44111, "name": "Compound_44111", "mw": 198.18 }, { "smiles": "CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C3=CC=CC=C3", "cid": 44112, "name": "Compound_44112", "mw": 380.49 }, { "smiles": "C1=CC(=CC=C1C(=NCCCC(=O)O)C2=C(C=CC(=C2)F)O)Cl", "cid": 44114, "name": "Compound_44114", "mw": 335.76 }, { "smiles": "C1=CC(=CC=C1C(=NCCCC(=O)N)C2=C(C=CC(=C2)F)O)Cl", "cid": 44115, "name": "Compound_44115", "mw": 334.78 }, { "smiles": "CC(C)NCC(C1=C(C(=C(S1)Cl)Cl)Cl)O", "cid": 44116, "name": "Compound_44116", "mw": 288.63 }, { "smiles": "CC(C)NCC(C1=C(C(=C(S1)Br)Br)Br)O", "cid": 44117, "name": "Compound_44117", "mw": 421.98 }, { "smiles": "C[NH+](C)CCC(C1=CC=CC=C1SC2=CC=C(C=C2)Cl)C(=O)N.[Cl-]", "cid": 44118, "name": "Compound_44118", "mw": 385.36 }, { "smiles": "CN(C)CCC(C1=CC=CC=C1SC2=CC=C(C=C2)Cl)C(=O)N", "cid": 44119, "name": "Compound_44119", "mw": 348.9 }, { "smiles": "C[NH+](C)CCCC(C1=CC=CC=C1SC2=CC=C(C=C2)Cl)C(=O)N.[Cl-]", "cid": 44120, "name": "Compound_44120", "mw": 399.39 }, { "smiles": "CN(C)CCCC(C1=CC=CC=C1SC2=CC=C(C=C2)Cl)C(=O)N", "cid": 44121, "name": "Compound_44121", "mw": 362.93 }, { "smiles": "C[NH+](C)CCC1C2=CC=CC=C2SC3=C(C1=O)C=C(C=C3)Cl.[Cl-]", "cid": 44122, "name": "Compound_44122", "mw": 368.33 }, { "smiles": "CN(C)CCC1C2=CC=CC=C2SC3=C(C1=O)C=C(C=C3)Cl", "cid": 44123, "name": "Compound_44123", "mw": 331.87 }, { "smiles": "C[NH+](C)CCCC1C2=CC=CC=C2SC3=C(C1=O)C=C(C=C3)Cl.[Cl-]", "cid": 44124, "name": "Compound_44124", "mw": 382.36 }, { "smiles": "CN(C)CCCC1C2=CC=CC=C2SC3=C(C1=O)C=C(C=C3)Cl", "cid": 44125, "name": "Compound_44125", "mw": 345.9 }, { "smiles": "CC(CC1C2=CC=CC=C2SC3=C(C1=O)C=C(C=C3)Cl)C[NH+](C)C.[Cl-]", "cid": 44126, "name": "Compound_44126", "mw": 396.38 }, { "smiles": "CC(CC1C2=CC=CC=C2SC3=C(C1=O)C=C(C=C3)Cl)CN(C)C", "cid": 44127, "name": "Compound_44127", "mw": 359.92 }, { "smiles": "C[NH+](C)CC[C@@H]1[C@@H](C2=C(C=CC(=C2)Cl)SC3=CC=CC=C13)O.[Cl-]", "cid": 44128, "name": "Compound_44128", "mw": 370.35 }, { "smiles": "CN(C)CC[C@@H]1[C@@H](C2=C(C=CC(=C2)Cl)SC3=CC=CC=C13)O", "cid": 44129, "name": "Compound_44129", "mw": 333.88 }, { "smiles": "CN(C)CCC[C@@H]1[C@@H](C2=C(C=CC(=C2)Cl)SC3=CC=CC=C13)O", "cid": 44131, "name": "Compound_44131", "mw": 347.91 }, { "smiles": "C[NH+](C)CCC1=CC2=C(C=CC(=C2)Cl)SC3=CC=CC=C31.[Cl-]", "cid": 44132, "name": "Compound_44132", "mw": 352.33 }, { "smiles": "CN(C)CCC1=CC2=C(C=CC(=C2)Cl)SC3=CC=CC=C31", "cid": 44133, "name": "Compound_44133", "mw": 315.87 }, { "smiles": "C[NH+](C)CCCC1=CC2=C(C=CC(=C2)Cl)SC3=CC=CC=C31.[Cl-]", "cid": 44134, "name": "Compound_44134", "mw": 366.36 }, { "smiles": "CN(C)CCCC1=CC2=C(C=CC(=C2)Cl)SC3=CC=CC=C31", "cid": 44135, "name": "Compound_44135", "mw": 329.9 }, { "smiles": "C[N+]1(CCCC2C1C3=C(C=CC(=C3)Cl)SC4=CC=CC=C24)C.[Cl-]", "cid": 44136, "name": "Compound_44136", "mw": 366.36 }, { "smiles": "CCOC(=O)N(CCOC(=O)C)N=O", "cid": 44138, "name": "Compound_44138", "mw": 204.18 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(=O)OC", "cid": 44139, "name": "Compound_44139", "mw": 289.29 }, { "smiles": "CCCOC(=O)C(=O)NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C", "cid": 44140, "name": "Compound_44140", "mw": 317.35 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(=O)OC(C)C", "cid": 44141, "name": "Compound_44141", "mw": 317.35 }, { "smiles": "CCCCOC(=O)C(=O)NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C", "cid": 44142, "name": "Compound_44142", "mw": 331.37 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(=O)OCC(C)C", "cid": 44143, "name": "Compound_44143", "mw": 331.37 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(=O)OCC3=CC=CC=C3", "cid": 44144, "name": "Compound_44144", "mw": 365.39 }, { "smiles": "C[N+]1(CCC2C1C3=C(C=CC(=C3)Cl)SC4=CC=CC=C24)C.[Cl-]", "cid": 44145, "name": "Compound_44145", "mw": 352.33 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC=C4C3=C2C5=CC=CC=C5C4=O", "cid": 44147, "name": "Compound_44147", "mw": 280.33 }, { "smiles": "C1CN=C(N1)C2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)OC5=CC=C(C=C5)C6NCC=N6", "cid": 44148, "name": "Compound_44148", "mw": 422.49 }, { "smiles": "C1CC2=C(C1)N=C3CCCC3=C2N.O", "cid": 44149, "name": "Compound_44149", "mw": 192.26 }, { "smiles": "C1CC2=C(C1)N=C3CCCC3=C2N", "cid": 44150, "name": "Compound_44150", "mw": 174.25 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCOC(=O)C4=CC=CC=C4", "cid": 44151, "name": "Compound_44151", "mw": 491.93 }, { "smiles": "CC1=CC(=CC=C1)C(=O)OCOC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C", "cid": 44152, "name": "Compound_44152", "mw": 505.95 }, { "smiles": "C1=C2C(=CC(=C1Br)Br)C3=CC(=C(C=C23)Br)Br", "cid": 44153, "name": "Compound_44153", "mw": 467.78 }, { "smiles": "CC1=NC2=CC=CC=C2C=C1.Cl", "cid": 44154, "name": "Compound_44154", "mw": 179.65 }, { "smiles": "CC(C)(C)[NH2+]CC(COC1=CN(C(=O)C2=CC=CC=C21)C)O.[Cl-]", "cid": 44155, "name": "Compound_44155", "mw": 340.85 }, { "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)[N+](=O)[O-]", "cid": 44157, "name": "Compound_44157", "mw": 366.97 }, { "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)N", "cid": 44158, "name": "Compound_44158", "mw": 336.99 }, { "smiles": "CC1=CC=CC=C1CN(C)N=O", "cid": 44159, "name": "Compound_44159", "mw": 164.21 }, { "smiles": "CC1=CC(=CC=C1)CN(C)N=O", "cid": 44160, "name": "Compound_44160", "mw": 164.21 }, { "smiles": "CC1=CC=C(C=C1)CN(C)N=O", "cid": 44161, "name": "Compound_44161", "mw": 164.21 }, { "smiles": "C1=CC=C(C(=C1)C2=C(C=C(C=C2Cl)Cl)Cl)Cl", "cid": 44163, "name": "Compound_44163", "mw": 291.99 }, { "smiles": "C1CC[C@H]([C@@H](C1)N)N.Cl[Pt](Cl)(Cl)Cl", "cid": 44164, "name": "Compound_44164", "mw": 451.08 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)O", "cid": 44165, "name": "Compound_44165", "mw": 382.53 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)NC(=O)C2=CC=[N+](C=C2)[O-]", "cid": 44166, "name": "Compound_44166", "mw": 258.23 }, { "smiles": "C1=CC(=CC(=C1)NC(=O)C2=C[N+](=CC=C2)[O-])C(=O)O", "cid": 44167, "name": "Compound_44167", "mw": 258.23 }, { "smiles": "C1=CC(=CC=C1C(=O)O)NC(=O)C2=CC=[N+](C=C2)[O-]", "cid": 44168, "name": "Compound_44168", "mw": 258.23 }, { "smiles": "C1=CC(=C[N+](=C1)[O-])C(=O)NC2=CC=C(C=C2)C(=O)O", "cid": 44169, "name": "Compound_44169", "mw": 258.23 }, { "smiles": "CN(C)C(=O)SCCCCOC1=CC=CC=C1", "cid": 44178, "name": "Compound_44178", "mw": 253.37 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)N=[N+]=[N-])C=CC(=C2)OC)CC(=O)O", "cid": 44179, "name": "Compound_44179", "mw": 364.36 }, { "smiles": "CC(C)C#CC(C1=CC=CC=C1)(C(=O)OC2CN3CCC2CC3)O", "cid": 44182, "name": "Compound_44182", "mw": 327.42 }, { "smiles": "CC(=C)C#CC(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O", "cid": 44183, "name": "Compound_44183", "mw": 313.4 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)C3=CC=C(C4=NO[N+](=C34)[O-])[N+](=O)[O-]", "cid": 44184, "name": "Compound_44184", "mw": 371.35 }, { "smiles": "CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O", "cid": 44185, "name": "Compound_44185", "mw": 645.68 }, { "smiles": "CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O", "cid": 44187, "name": "Compound_44187", "mw": 645.68 }, { "smiles": "C1=CC(=CC=C1C2=C(N=C(N2)S(=O)(=O)C(C(F)F)(F)F)C3=CC=C(C=C3)F)F", "cid": 44188, "name": "Compound_44188", "mw": 420.33 }, { "smiles": "CCN(CC)CCNC(=O)C(C)C1(OC2=CC=CC=C2O1)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 44189, "name": "Compound_44189", "mw": 498.53 }, { "smiles": "CCN(CC)CCNC(=O)C(C)C1(OC2=CC=CC=C2O1)C", "cid": 44190, "name": "Compound_44190", "mw": 306.41 }, { "smiles": "CC(C(F)(F)F)OC1=NCC(=O)N(C2=C1C=C(C=C2)Cl)C", "cid": 44191, "name": "Compound_44191", "mw": 320.7 }, { "smiles": "CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)OCC#C", "cid": 44192, "name": "Compound_44192", "mw": 262.7 }, { "smiles": "CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)OC3=CC=CC=C3F", "cid": 44193, "name": "Compound_44193", "mw": 318.74 }, { "smiles": "CCOC1=NCC(=O)N(C2=C1C=CC(=C2)Cl)C", "cid": 44194, "name": "Compound_44194", "mw": 252.7 }, { "smiles": "CCOC1=NCC(=O)N(C2=C1C=C(C=C2)[N+](=O)[O-])C", "cid": 44195, "name": "Compound_44195", "mw": 263.25 }, { "smiles": "CCOC1=NCC(=O)N(C2=C1C=C(C=C2)C)C", "cid": 44196, "name": "Compound_44196", "mw": 232.28 }, { "smiles": "CC[N+](C)(C)CCOCCCCCOCC[N+](C)(C)CC.[I-].[I-]", "cid": 44197, "name": "Compound_44197", "mw": 558.33 }, { "smiles": "CC[N+](CC)(CC)CCOCCCCCOCC[N+](CC)(CC)CC.[I-].[I-]", "cid": 44199, "name": "Compound_44199", "mw": 614.44 }, { "smiles": "CC[N+](CC)(CC)CCOCCOCCOCC[N+](CC)(CC)CC.[I-].[I-]", "cid": 44201, "name": "Compound_44201", "mw": 616.41 }, { "smiles": "C1C2C1C3=CC=CC=C3C(=NOCCN)C4=CC=CC=C24", "cid": 44203, "name": "Compound_44203", "mw": 278.35 }, { "smiles": "CCN(CC)CC(CN(C)C)NC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 44204, "name": "Compound_44204", "mw": 367.54 }, { "smiles": "CC(C)N(CC(CN(C)C)NC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C(C)C", "cid": 44205, "name": "Compound_44205", "mw": 395.59 }, { "smiles": "CC(C)N(CC(CN(C(C)C)C(C)C)NC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C(C)C", "cid": 44206, "name": "Compound_44206", "mw": 451.7 }, { "smiles": "CN(C)CC(CN1CCOCC1)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 44207, "name": "Compound_44207", "mw": 381.52 }, { "smiles": "CCN(CC)CC(CN1CCOCC1)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 44208, "name": "Compound_44208", "mw": 409.57 }, { "smiles": "C1COCCN1CC(CN2CCOCC2)NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 44209, "name": "Compound_44209", "mw": 423.56 }, { "smiles": "CN(C)CC(CN1CCCCC1)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 44210, "name": "Compound_44210", "mw": 379.55 }, { "smiles": "CCN(CC)CC(CN1CCCCC1)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 44211, "name": "Compound_44211", "mw": 407.6 }, { "smiles": "CC(C)N(CC(CN1CCCCC1)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C(C)C", "cid": 44212, "name": "Compound_44212", "mw": 435.66 }, { "smiles": "C1CCN(CC1)CC(CN2CCCCC2)NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 44213, "name": "Compound_44213", "mw": 419.61 }, { "smiles": "CC(C)N.CC(C)N.O.O.Cl[Pt]Cl", "cid": 44214, "name": "Compound_44214", "mw": 420.24 }, { "smiles": "COC1=C(C(=CC(=C1)C(=O)O)Cl)O", "cid": 44215, "name": "Compound_44215", "mw": 202.59 }, { "smiles": "COC1=C(C=C(C(=C1)C(=O)O)Cl)O", "cid": 44216, "name": "Compound_44216", "mw": 202.59 }, { "smiles": "C1CN(CCN1C23CC4CC(C2)CC(C4)C3)C56CC7CC(C5)CC(C7)C6.Cl.Cl", "cid": 44217, "name": "Compound_44217", "mw": 427.5 }, { "smiles": "C1CN(CCN1C23CC4CC(C2)CC(C4)C3)C56CC7CC(C5)CC(C7)C6", "cid": 44218, "name": "Compound_44218", "mw": 354.58 }, { "smiles": "CC(=O)OC1=CC=CC=C1C(=O)[O-].C(CC[NH3+])CC(C(=O)O)N", "cid": 44219, "name": "Compound_44219", "mw": 326.35 }, { "smiles": "CCN(CC)CC(CN(CC)CC)NC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 44220, "name": "Compound_44220", "mw": 395.59 }, { "smiles": "CC1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)O", "cid": 44222, "name": "Compound_44222", "mw": 276.32 }, { "smiles": "CC1=CC(=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)O)C", "cid": 44224, "name": "Compound_44224", "mw": 290.34 }, { "smiles": "C1=CC(=CC=C1N=NC2=C(C=C(C=C2)Cl)Cl)S(=O)(=O)O", "cid": 44226, "name": "Compound_44226", "mw": 331.18 }, { "smiles": "C1=CC(=CC=C1NC2=CC=C(C=C2)[N+](=O)[O-])N=C=O", "cid": 44227, "name": "Compound_44227", "mw": 255.23 }, { "smiles": "CCNC(=O)CCC(=O)NNC1=CC=CC=C1", "cid": 44228, "name": "Compound_44228", "mw": 235.29 }, { "smiles": "CCCNC(=O)CCC(=O)NNC1=CC=CC=C1", "cid": 44229, "name": "Compound_44229", "mw": 249.31 }, { "smiles": "CC(C)NC(=O)CCC(=O)NNC1=CC=CC=C1", "cid": 44230, "name": "Compound_44230", "mw": 249.31 }, { "smiles": "C1CCC(CC1)NC(=O)CCC(=O)NNC2=CC=CC=C2", "cid": 44231, "name": "Compound_44231", "mw": 289.38 }, { "smiles": "C1=CC=C(C=C1)NNC(=O)CCC(=O)NCCC#N", "cid": 44232, "name": "Compound_44232", "mw": 260.3 }, { "smiles": "CCCN=C(CCCCC(=O)O)NNC1=CC=CC=C1", "cid": 44233, "name": "Compound_44233", "mw": 277.37 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)CC(C(=O)O)N", "cid": 44234, "name": "Compound_44234", "mw": 266.3 }, { "smiles": "CC1=CC=C(C=C1)C(=[NH+]CC[NH+](C)C)N.[Cl-].[Cl-]", "cid": 44235, "name": "Compound_44235", "mw": 278.23 }, { "smiles": "CC1=CC=C(C=C1)C(=NCCN(C)C)N", "cid": 44236, "name": "Compound_44236", "mw": 205.3 }, { "smiles": "CC[NH+](CC)CC[NH+]=C(C1=CC=C(C=C1)C)N.[Cl-].[Cl-]", "cid": 44237, "name": "Compound_44237", "mw": 306.28 }, { "smiles": "CCN(CC)CCN=C(C1=CC=C(C=C1)C)N", "cid": 44238, "name": "Compound_44238", "mw": 233.36 }, { "smiles": "CCN(CC)CCN=C(C1=CC=C(C=C1)N)N", "cid": 44240, "name": "Compound_44240", "mw": 234.35 }, { "smiles": "CC[NH+](CC)CC[NH+]=C(C1=CC=C(C=C1)OCC)N.[Cl-].[Cl-]", "cid": 44241, "name": "Compound_44241", "mw": 336.31 }, { "smiles": "CCN(CC)CCN=C(C1=CC=C(C=C1)OCC)N", "cid": 44242, "name": "Compound_44242", "mw": 263.38 }, { "smiles": "CCCOC1=CC=C(C=C1)C(=[NH+]CC[NH+](CC)CC)N.[Cl-].[Cl-]", "cid": 44243, "name": "Compound_44243", "mw": 350.33 }, { "smiles": "CCCOC1=CC=C(C=C1)C(=NCCN(CC)CC)N", "cid": 44244, "name": "Compound_44244", "mw": 277.41 }, { "smiles": "CCCOC1=CC=C(C=C1)C(=[NH+]CC[NH+]2CCCC2)N.[Cl-].[Cl-]", "cid": 44245, "name": "Compound_44245", "mw": 348.32 }, { "smiles": "CCCOC1=CC=C(C=C1)C(=NCCN2CCCC2)N", "cid": 44246, "name": "Compound_44246", "mw": 275.4 }, { "smiles": "CCN(CC)CCN=C(C1=CC=C(C=C1)OC(C)C)N", "cid": 44247, "name": "Compound_44247", "mw": 277.41 }, { "smiles": "CC(C)OC1=CC=C(C=C1)C(=[NH+]CC[NH+]2CCCC2)N.[Cl-].[Cl-]", "cid": 44248, "name": "Compound_44248", "mw": 348.32 }, { "smiles": "CC(C)OC1=CC=C(C=C1)C(=NCCN2CCCC2)N", "cid": 44249, "name": "Compound_44249", "mw": 275.4 }, { "smiles": "CCC#CCl", "cid": 44250, "name": "Compound_44250", "mw": 88.54 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OCCOC(=O)C2=CC=CC=C2OC(=O)C", "cid": 44258, "name": "Compound_44258", "mw": 357.36 }, { "smiles": "C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC", "cid": 44259, "name": "Compound_44259", "mw": 466.54 }, { "smiles": "CC1=C(C=CC2=CC=CC=C12)[N+](=O)[O-]", "cid": 44260, "name": "Compound_44260", "mw": 187.2 }, { "smiles": "COC(=O)CC1=C2C=CC3=CC=CC=C3C2=CC4=CC=CC=C41", "cid": 44261, "name": "Compound_44261", "mw": 300.36 }, { "smiles": "C1=CC=C2C=C3C4=CC=CC=C4C(=CC3=CC2=C1)NC(=O)NCC(=O)O", "cid": 44262, "name": "Compound_44262", "mw": 344.37 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4C=C32)NC(=O)NCC(=O)O", "cid": 44263, "name": "Compound_44263", "mw": 344.37 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4C=C32)N=C=O", "cid": 44264, "name": "Compound_44264", "mw": 269.3 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4C=C32)S", "cid": 44265, "name": "Compound_44265", "mw": 260.36 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4C=C32)CS", "cid": 44266, "name": "Compound_44266", "mw": 274.39 }, { "smiles": "CC(=O)OCC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C41)COC(=O)C", "cid": 44267, "name": "Compound_44267", "mw": 372.42 }, { "smiles": "CC1=C2C=CC=C(C2=C(C3=C1C4=CC=CC=C4C=C3)C)Br", "cid": 44268, "name": "Compound_44268", "mw": 335.24 }, { "smiles": "CCCCC1=CC=CC2=CC3=C(C=CC4=CC=CC=C43)C=C21", "cid": 44269, "name": "Compound_44269", "mw": 284.4 }, { "smiles": "CC1=C2C(=CC3=C1C=CC4=CC=CC=C43)C=CC=C2Cl", "cid": 44270, "name": "Compound_44270", "mw": 276.77 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC(=C14)C#N)C", "cid": 44271, "name": "Compound_44271", "mw": 281.36 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4C=C32)CC#N", "cid": 44272, "name": "Compound_44272", "mw": 267.33 }, { "smiles": "CC1=C2C(=CC3=C1C=CC4=CC=CC=C43)C=CC=C2C#N", "cid": 44273, "name": "Compound_44273", "mw": 267.33 }, { "smiles": "CC1=CC2=C(C3=CC=CC=C3C(=C2C=C1)C)C", "cid": 44274, "name": "Compound_44274", "mw": 220.31 }, { "smiles": "CC(=O)C1=CC2=C(C3=CC=CC=C3C=C2)C4=CC=CC=C41", "cid": 44275, "name": "Compound_44275", "mw": 270.33 }, { "smiles": "CCCCCC1=CC=CC2=CC3=C(C=CC4=CC=CC=C43)C=C21", "cid": 44276, "name": "Compound_44276", "mw": 298.43 }, { "smiles": "CCCCCN(CC1=CC=CC=C1)C2CCCCC2", "cid": 44277, "name": "Compound_44277", "mw": 259.44 }, { "smiles": "CN(C)C1=CC=C(C=C1)C=CC2=CC=CC3=CC=CC=C32", "cid": 44278, "name": "Compound_44278", "mw": 273.38 }, { "smiles": "CC1=C2C(=CC=C1)C=CC3=C2C(=CC4=CC=CC=C34)C", "cid": 44279, "name": "Compound_44279", "mw": 256.35 }, { "smiles": "CC12C3=C(C4=CC=CC=C4C=C3)C(O1)(C5=CC=CC=C25)C", "cid": 44280, "name": "Compound_44280", "mw": 272.35 }, { "smiles": "CCOCC1=C2C=CC3=CC=CC=C3C2=CC4=CC=CC=C41", "cid": 44281, "name": "Compound_44281", "mw": 286.37 }, { "smiles": "CCCCCCCC1=CC=CC2=CC3=C(C=CC4=CC=CC=C43)C=C21", "cid": 44282, "name": "Compound_44282", "mw": 326.48 }, { "smiles": "CCCCCCC1=CC=CC2=CC3=C(C=CC4=CC=CC=C43)C=C21", "cid": 44283, "name": "Compound_44283", "mw": 312.46 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC=C4O", "cid": 44284, "name": 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44294, "name": "Compound_44294", "mw": 195.26 }, { "smiles": "COC1=CC=CC2=CC3=C(C=CC4=CC=CC=C43)C=C21", "cid": 44295, "name": "Compound_44295", "mw": 258.32 }, { "smiles": "CC1=CC2=C(C=C1C)C(=C3C(=C2C)C=CC4=CC=CC=C43)C", "cid": 44296, "name": "Compound_44296", "mw": 284.4 }, { "smiles": "COC1=CC2=C(C=C3C=CC4=CC=CC=C4C3=C2)C5=CC=CC=C51", "cid": 44297, "name": "Compound_44297", "mw": 308.38 }, { "smiles": "C1=CC=C(C=C1)C=CC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C6=CC=CC=C62", "cid": 44298, "name": "Compound_44298", "mw": 354.45 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4N=C32)CN=NC5=CC=C(C=C5)[N+](=O)[O-]", "cid": 44299, "name": "Compound_44299", "mw": 392.42 }, { "smiles": "C1=CC(=CC=C1C2=CC(=C(C=C2)[NH3+])O)[N+](=O)[O-].[Cl-]", "cid": 44300, "name": "Compound_44300", "mw": 266.68 }, { "smiles": "CN(C)C1=C(C=C(C=C1)C2=CC=CC=C2)O", "cid": 44302, "name": "Compound_44302", "mw": 213.28 }, { "smiles": "CC1=C(C=CC(=C1)N)C2=CC=CC=C2", "cid": 44303, "name": "Compound_44303", "mw": 183.25 }, { "smiles": "CC1=C(C=CC(=C1)C2=CC=CC=C2)N", "cid": 44304, "name": "Compound_44304", "mw": 183.25 }, { "smiles": "COC1=C(C=CC2=CC=CC=C21)[NH3+].[Cl-]", "cid": 44305, "name": "Compound_44305", "mw": 209.68 }, { "smiles": "CC1=C2C(=C(C3=CC=CC=C13)C#N)C=CC4=CC=CC=C42", "cid": 44306, "name": "Compound_44306", "mw": 267.33 }, { "smiles": "CCOCC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C41)C", "cid": 44307, "name": "Compound_44307", "mw": 300.4 }, { "smiles": "CCCC1=CC2=C(C3=CC=CC=C3C=C2)C4=CC=CC=C41", "cid": 44308, "name": "Compound_44308", "mw": 270.38 }, { "smiles": "CCCC1=C2C(=C3C=CC4=CC=CC=C4C3=C(C2=CC=C1)C)C", "cid": 44309, "name": "Compound_44309", "mw": 298.43 }, { "smiles": "CC1=CC2=C(CCCC2)C3=CC4=CC=CC=C4C=C13", "cid": 44310, "name": "Compound_44310", "mw": 246.35 }, { "smiles": "CC1=C(C2=C(C=C1)C(=C3C(=C2C)C=CC4=CC=CC=C43)C)C", "cid": 44311, "name": "Compound_44311", "mw": 284.4 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4C=C32)CCO", "cid": 44312, "name": "Compound_44312", "mw": 272.35 }, 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"mw": 307.4 }, { "smiles": "CCCCCS(=O)(=O)N1CC1", "cid": 44322, "name": "Compound_44322", "mw": 177.27 }, { "smiles": "CCCCCCCCCCCCCC(=O)N1CC1", "cid": 44323, "name": "Compound_44323", "mw": 253.43 }, { "smiles": "C1CN1C(=O)C2=CC3=CC=CC=C3C=C2", "cid": 44324, "name": "Compound_44324", "mw": 197.24 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=NC4=CC=CC=C4C(=C32)C=CC5=CC=CC=C5[N+](=O)[O-]", "cid": 44326, "name": "Compound_44326", "mw": 376.42 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4N=C32)C=CC5=CC(=CC=C5)[N+](=O)[O-]", "cid": 44327, "name": "Compound_44327", "mw": 376.42 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4N=C32)C=CC5=CC=CC=C5[N+](=O)[O-]", "cid": 44328, "name": "Compound_44328", "mw": 376.42 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4N=C32)C=CC5=CC=C(C=C5)[N+](=O)[O-]", "cid": 44329, "name": "Compound_44329", "mw": 376.42 }, { "smiles": "CCCCCCCCC(=O)N1CC1", "cid": 44330, "name": "Compound_44330", "mw": 183.29 }, { "smiles": "C1CC2=CC=CC=C2C3C1CC4C(C3)C=CC5=CC=CC=C45", "cid": 44333, "name": "Compound_44333", "mw": 286.42 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC=C4[N+](=O)[O-]", "cid": 44334, "name": "Compound_44334", "mw": 273.29 }, { "smiles": "CC1CCC2CN(CC2C1)CCO", "cid": 44335, "name": "Compound_44335", "mw": 183.29 }, { "smiles": "CC(C)C1=CC=C(C=C1)C2=C(C=CC(=C2)Cl)Cl", "cid": 44336, "name": "Compound_44336", "mw": 265.18 }, { "smiles": "COC1=C(C=C(C(=C1)C(=O)O)C(=O)O)O", "cid": 44337, "name": "Compound_44337", "mw": 212.16 }, { "smiles": "C1=CC2=C(C=C(C=C2)O)C(=C1)OCC(=O)O", "cid": 44338, "name": "Compound_44338", "mw": 218.21 }, { "smiles": "CCC1=C2C=CC3=CC=CC=C3C2=NC4=C1C=C(C=C4)C", "cid": 44339, "name": "Compound_44339", "mw": 271.36 }, { "smiles": "CC1=CC2=C(C=C1)C3=C(C4=CC=CC(=C4N=C3C=C2)C)C", "cid": 44340, "name": "Compound_44340", "mw": 271.36 }, { "smiles": "CC1=CC2=C(C3=C(C=CC4=CC=CC=C43)N=C2C=C1C)C", "cid": 44341, "name": "Compound_44341", "mw": 271.36 }, { "smiles": "CC1=C2C(=CC=C1)C(=C3C=C(C4=CC=CC=C4C3=N2)C)C", "cid": 44342, "name": "Compound_44342", "mw": 271.36 }, { "smiles": "CC(=O)N(C1=CC=NC2=CC=CC=C21)O", "cid": 44343, "name": "Compound_44343", "mw": 202.21 }, { "smiles": "COC1=CC=C(C=C1)C2=CC(=C(C=C2)N)O", "cid": 44344, "name": "Compound_44344", "mw": 215.25 }, { "smiles": "COC1=CC=C(C=C1)C2=CC(=C(C=C2)[NH3+])O.[Cl-]", "cid": 44345, "name": "Compound_44345", "mw": 251.71 }, { "smiles": "CC1=C(C=CC(=C1)C2=CC=CC=C2)NC(=O)C", "cid": 44346, "name": "Compound_44346", "mw": 225.29 }, { "smiles": "COC1=C(C2=C(C=C3C=CC4=CC=CC=C4C3=C2)C5=CC=CC=C51)OC", "cid": 44347, "name": "Compound_44347", "mw": 338.41 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C6=CC=CC=C6C(=C54)C=C3)C=O", "cid": 44348, "name": "Compound_44348", "mw": 330.39 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=C(C6=CC=CC=C56)C=O)C=C3", "cid": 44349, "name": "Compound_44349", "mw": 330.39 }, { "smiles": "CC1=C2C=CC3=C(C4=CC=CC=C4C5=C3C2=C(C=C5)C6=CC=CC=C16)C=O", "cid": 44350, "name": "Compound_44350", "mw": 344.41 }, { "smiles": "CC1=C2C=CC3=C4C2=C(C=CC4=C(C5=CC=CC=C35)C=O)C6=CC=CC=C16", "cid": 44351, "name": "Compound_44351", "mw": 344.41 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CN=CC3=CC=CC=C32", "cid": 44352, "name": "Compound_44352", "mw": 276.34 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC3=C2C=CN=C3", "cid": 44353, "name": "Compound_44353", "mw": 276.34 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC3=C2C=NC=C3", "cid": 44354, "name": "Compound_44354", "mw": 276.34 }, { "smiles": "CC(CN(CC(C)OCC1CO1)C(C)(C)C)OCC2CO2", "cid": 44355, "name": "Compound_44355", "mw": 301.43 }, { "smiles": "C1=CN=CC=C1C(=O)NN=C(CCC(=O)O)CCC(=O)O", "cid": 44356, "name": "Compound_44356", "mw": 293.28 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4C=C32)C(=O)C(Cl)(Cl)Cl", "cid": 44357, "name": "Compound_44357", "mw": 373.67 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC5=CC=CC=C5C4=C3N", "cid": 44358, "name": "Compound_44358", "mw": 293.37 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(=C5C(=O)[O-])C(=O)[O-])C=C2.[K+].[K+]", "cid": 44359, "name": "Compound_44359", "mw": 416.51 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(=C5C(=O)O)C(=O)O)C=C2", "cid": 44360, "name": "Compound_44360", "mw": 340.33 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(=C5C(=O)[O-])C(=O)[O-])C=C2.[Na+].[Na+]", "cid": 44361, "name": "Compound_44361", "mw": 384.3 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC5=CC=CC=C5C4=C3NC(=O)NCC(=O)O", "cid": 44362, "name": "Compound_44362", "mw": 394.43 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C(=O)C4=C3C5=CC=CC=C5C=C4", "cid": 44363, "name": "Compound_44363", "mw": 280.33 }, { "smiles": "CCCCC1=C2C=CC3=CC=CC=C3C2=C(C4=C1C5=CC=CC=C5C=C4)CCCC", "cid": 44364, "name": "Compound_44364", "mw": 390.57 }, { "smiles": "CCCC1(C2=C(C3=CC=CC=C3C=C2)C(C4=C1C5=CC=CC=C5C=C4)(CCC)O)O", "cid": 44365, "name": "Compound_44365", "mw": 396.53 }, { "smiles": "COC1=C2C(=CC3=C1C=CC4=CC=CC=C43)C=CC5=CC=CC=C52", "cid": 44366, "name": "Compound_44366", "mw": 308.38 }, { "smiles": "CC1=CC2=C(C=C1)C3=C4C(=C2)C=CC5=C4C(=CC=C5)C=C3", "cid": 44367, "name": "Compound_44367", "mw": 266.34 }, { "smiles": "CC1=C2C=C3C=CC4=C5C3=C(C2=CC=C1)C=CC5=CC=C4", "cid": 44368, "name": "Compound_44368", "mw": 266.34 }, { "smiles": "CC1=C2C(C(C3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1)O)O.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]", "cid": 44369, "name": "Compound_44369", "mw": 529.46 }, { "smiles": "CC1=C2C(C(C3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1)O)O", "cid": 44370, "name": "Compound_44370", "mw": 300.36 }, { "smiles": "CC1=CC2=C(C=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32", "cid": 44371, "name": "Compound_44371", "mw": 292.38 }, { "smiles": "CC1=CC2=C(C=C1)C3=CC4=C(C=C3C=C2)C5=CC=CC=C5C=C4", "cid": 44372, "name": "Compound_44372", "mw": 292.38 }, { "smiles": "CC1=CC2=CC=CC=C2C3=C1C=C4C(=C3)C=CC5=CC=CC=C54", "cid": 44373, "name": "Compound_44373", "mw": 292.38 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2[N+](=O)[O-])C=CC5=CC=CC(=C54)C=C3", "cid": 44374, "name": "Compound_44374", "mw": 297.31 }, { "smiles": "C1CCC2=C(C1)C=C3CCC4=C3C2=CC5=CC=CC=C45", "cid": 44375, "name": "Compound_44375", "mw": 258.36 }, { "smiles": "CC1=CC2=C(C=C1)C3=C4C(=C2)C=CC5=C4C(=CC=C5)C6=CC=CC=C63", "cid": 44376, "name": "Compound_44376", "mw": 316.4 }, { "smiles": "CC1=CC=CC=C1N=NC2=CC(=C(C=C2)OC(=O)OC)C", "cid": 44377, "name": "Compound_44377", "mw": 284.32 }, { "smiles": "CC1=CC=CC=C1N=NC2=CC(=C(C=C2)NC(=O)C(=O)O)C", "cid": 44378, "name": "Compound_44378", "mw": 297.31 }, { "smiles": "CCCC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4OC(=O)C5=CC=CC=C5)C", "cid": 44379, "name": "Compound_44379", "mw": 446.59 }, { "smiles": "CCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C", "cid": 44380, "name": "Compound_44380", "mw": 398.59 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=C(C4=C1SC5=CC=CC=C54)C", "cid": 44381, "name": "Compound_44381", "mw": 312.44 }, { "smiles": "COC1=C2C=CC3=CC4=CC=CC=C4C5=C3C2=C(C=C5)C=C1", "cid": 44382, "name": "Compound_44382", "mw": 282.34 }, { "smiles": "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC.Cl", "cid": 44383, "name": "Compound_44383", "mw": 423.9 }, { "smiles": "C1CN=C([NH2+]1)COC2=CC=CC(=C2)C(F)(F)F.[Cl-]", "cid": 44384, "name": "Compound_44384", "mw": 280.68 }, { "smiles": "C1CN=C(N1)COC2=CC=CC(=C2)C(F)(F)F", "cid": 44385, "name": "Compound_44385", "mw": 244.22 }, { "smiles": "CCCCCOC(=O)NC1=CC=CC=C1", "cid": 44386, "name": "Compound_44386", "mw": 207.27 }, { "smiles": "C1CC2=C(C3=CC=CC=C31)NC4=C2C5=CC=CC=C5C=C4", "cid": 44387, "name": "Compound_44387", "mw": 269.35 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2OP(=O)(O)OC3=C(C=CC4=CC=CC=C43)N)N", "cid": 44389, "name": "Compound_44389", "mw": 380.34 }, { "smiles": "C1=CN=CC=C1C=C(C#N)C#N", "cid": 44390, "name": "Compound_44390", "mw": 155.16 }, { "smiles": "C1=CC(=CC=C1[NH3+])O.OS(=O)(=O)[O-]", "cid": 44391, "name": "Compound_44391", "mw": 207.21 }, { "smiles": "CC1=C2C3=C4C(=CC2=CC=C1)C=CC5=C4C(=CC=C5)C=C3", "cid": 44392, "name": "Compound_44392", "mw": 266.34 }, { "smiles": "CC1=C2C=C3C=CC4=C5C3=C(C2=C(C=C1)C)C=CC5=CC=C4", "cid": 44393, "name": "Compound_44393", "mw": 280.37 }, { "smiles": "C[NH+](C)CC1=C(C=CC2=C1C=C(O2)C3=CC=CC=C3)O.[Cl-]", "cid": 44394, "name": "Compound_44394", "mw": 303.79 }, { "smiles": "CN(C)CC1=C(C=CC2=C1C=C(O2)C3=CC=CC=C3)O", "cid": 44395, "name": "Compound_44395", "mw": 267.33 }, { "smiles": "C[NH+](C)CC1=C(C=CC2=C1C(=CO2)C3=CC=CC=C3)O.[Cl-]", "cid": 44396, "name": "Compound_44396", "mw": 303.79 }, { "smiles": "CN(C)CC1=C(C=CC2=C1C(=CO2)C3=CC=CC=C3)O", "cid": 44397, "name": "Compound_44397", "mw": 267.33 }, { "smiles": "C[NH+](C)CC1=C(C=CC2=C1OC=C2C3=CC=CC=C3)O.[Cl-]", "cid": 44398, "name": "Compound_44398", "mw": 303.79 }, { "smiles": "CN(C)CC1=C(C=CC2=C1OC=C2C3=CC=CC=C3)O", "cid": 44399, "name": "Compound_44399", "mw": 267.33 }, { "smiles": "C[NH+](C)CC1=C(C(=CC2=C1C=C(O2)C3=CC=CC=C3)[N+](=O)[O-])O.[Cl-]", "cid": 44400, "name": "Compound_44400", "mw": 348.79 }, { "smiles": "CN(C)CC1=C(C(=CC2=C1C=C(O2)C3=CC=CC=C3)[N+](=O)[O-])O", "cid": 44401, "name": "Compound_44401", "mw": 312.33 }, { "smiles": "C[NH+](C)CC1=C(C=CC2=C1C(=C(O2)C3=CC=CC=C3)Br)O.[Cl-]", "cid": 44402, "name": "Compound_44402", "mw": 382.69 }, { "smiles": "CN(C)CC1=C(C=CC2=C1C(=C(O2)C3=CC=CC=C3)Br)O", "cid": 44403, "name": "Compound_44403", "mw": 346.22 }, { "smiles": "C[NH+](C)CC1=C(C=CC2=C1C(=C(O2)Br)C3=CC=CC=C3)O.[Cl-]", "cid": 44404, "name": "Compound_44404", "mw": 382.69 }, { "smiles": "CN(C)CC1=C(C=CC2=C1C(=C(O2)Br)C3=CC=CC=C3)O", "cid": 44405, "name": "Compound_44405", "mw": 346.22 }, { "smiles": "C[NH+](C)CC1=C(C=CC2=C1OC(=C2C3=CC=CC=C3)Br)O.[Cl-]", "cid": 44406, "name": "Compound_44406", "mw": 382.69 }, { "smiles": "CN(C)CC1=C(C=CC2=C1OC(=C2C3=CC=CC=C3)Br)O", "cid": 44407, "name": "Compound_44407", "mw": 346.22 }, { "smiles": "C[NH+](C)CC1=C(C=CC2=C1C(=C(O2)C3=CC=CC=C3)Cl)O.[Cl-]", "cid": 44408, "name": "Compound_44408", "mw": 338.23 }, { "smiles": "CN(C)CC1=C(C=CC2=C1C(=C(O2)C3=CC=CC=C3)Cl)O", "cid": 44409, "name": "Compound_44409", "mw": 301.77 }, { "smiles": "CC1=NC(=C(N=N1)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC", "cid": 44410, "name": "Compound_44410", "mw": 307.35 }, { "smiles": "CC(=CC(C#C)C1=CC=C(C=C1)O)C", "cid": 44411, "name": "Compound_44411", "mw": 186.25 }, { "smiles": "CCC(O)(Cl)Cl", "cid": 44412, "name": "Compound_44412", "mw": 128.99 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC(C)C4=CC=CC=C4", "cid": 44413, "name": "Compound_44413", "mw": 461.95 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N=CN(C)C", "cid": 44414, "name": "Compound_44414", "mw": 220.27 }, { "smiles": "COC1=C(C=CC(=C1)NS(=O)(=O)C)[NH2+]C2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N.[Cl-]", "cid": 44415, "name": "Compound_44415", "mw": 472.95 }, { "smiles": "COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N", "cid": 44416, "name": "Compound_44416", "mw": 436.49 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CNC(=O)C3=CC=NC=C3", "cid": 44417, "name": "Compound_44417", "mw": 251.29 }, { "smiles": "CC1=NC2=CC=CC=C2C1CCNC(=O)C3=CC=NC=C3", "cid": 44418, "name": "Compound_44418", "mw": 279.34 }, { "smiles": "CN1CCN(CC1)C2CC3=C(C=CC(=C3)Cl)SC4=C2C=C(C=C4)O.Cl.Cl", "cid": 44419, "name": "Compound_44419", "mw": 433.83 }, { "smiles": "CN1CCN(CC1)C2CC3=C(C=CC(=C3)Cl)SC4=C2C=C(C=C4)O", "cid": 44420, "name": "Compound_44420", "mw": 360.91 }, { "smiles": "C[NH+](C)CCN1C2=CC=CC=C2C3=C(C1=O)NC4=C3C=C(C=C4)Cl.[Cl-]", "cid": 44421, "name": "Compound_44421", "mw": 376.29 }, { "smiles": "CN(C)CCN1C2=CC=CC=C2C3=C(C1=O)NC4=C3C=C(C=C4)Cl", "cid": 44422, "name": "Compound_44422", "mw": 339.83 }, { "smiles": "CC[NH+](CC)CCOC(=O)COC1=CC=CC=C1.[Cl-]", "cid": 44423, "name": "Compound_44423", "mw": 287.79 }, { "smiles": "CCN(CC)CCOC(=O)COC1=CC=CC=C1", "cid": 44424, "name": "Compound_44424", "mw": 251.33 }, { "smiles": "CCC1=CC2=C(CCC(C2=O)C[NH+]3CCOCC3)C=C1.[Cl-]", "cid": 44425, "name": "Compound_44425", "mw": 309.84 }, { "smiles": "CCC1=CC2=C(CCC(C2=O)CN3CCOCC3)C=C1", "cid": 44426, "name": "Compound_44426", "mw": 273.38 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)C5=C(O5)C=C4", "cid": 44427, "name": "Compound_44427", "mw": 242.28 }, { "smiles": "CCN(CC)CCNC(=O)C", "cid": 44428, "name": "Compound_44428", "mw": 158.25 }, { "smiles": "CCCC(=O)NCCN(CC)CC", "cid": 44429, "name": "Compound_44429", "mw": 186.3 }, { "smiles": "CN(C)CCNC(=O)CC1=CC=CC=C1", "cid": 44430, "name": "Compound_44430", "mw": 206.29 }, { "smiles": "CN(C)CCNC(=O)CCCC1=CC=CC=C1", "cid": 44431, "name": "Compound_44431", "mw": 234.34 }, { "smiles": "CC(CC(=O)NCCN(C)C)C1=CC=CC=C1", "cid": 44432, "name": "Compound_44432", "mw": 234.34 }, { "smiles": "CCN(CC)CCNC(=O)CCCC1=CC=CC=C1", "cid": 44433, "name": "Compound_44433", "mw": 262.4 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)NCCN(CC)CC", "cid": 44434, "name": "Compound_44434", "mw": 262.4 }, { "smiles": "CCN(CC)CCNC(=O)CC(C)C1=CC=CC=C1", "cid": 44435, "name": "Compound_44435", "mw": 262.4 }, { "smiles": "CCCCCCCCCCCCCC(=O)ON(C1=CC2=C(C=C1)C3=CC=CC=C3C2)C(=O)C", "cid": 44437, "name": "Compound_44437", "mw": 449.64 }, { "smiles": "CC(CCC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)S(=O)C)O.Cl", "cid": 44438, "name": "Compound_44438", "mw": 413.97 }, { "smiles": "CC(CCC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)S(=O)C)O", "cid": 44439, "name": "Compound_44439", "mw": 377.51 }, { "smiles": "C1=CC=C(C=C1)OCC(CN=C(N)N)O", "cid": 44442, "name": "Compound_44442", "mw": 209.25 }, { "smiles": "CC1=CC=CC=C1OCC(CN=C(N)N)O", "cid": 44444, "name": "Compound_44444", "mw": 223.28 }, { "smiles": "CC1=CC(=CC=C1)OCC(C[NH2+]C(=[NH2+])N)O.[O-]S(=O)(=O)[O-]", "cid": 44445, "name": "Compound_44445", "mw": 321.36 }, { "smiles": "CC1=CC(=CC=C1)OCC(CN=C(N)N)O", "cid": 44446, "name": "Compound_44446", "mw": 223.28 }, { "smiles": "CC1=CC=C(C=C1)OCC(C[NH2+]C(=[NH2+])N)O.[O-]S(=O)(=O)[O-]", "cid": 44447, "name": "Compound_44447", "mw": 321.36 }, { "smiles": "CC1=CC=C(C=C1)OCC(CN=C(N)N)O", "cid": 44448, "name": "Compound_44448", "mw": 223.28 }, { "smiles": "C1=CC=C(C=C1)OCOCC(CN=C(N)N)O", "cid": 44450, "name": "Compound_44450", "mw": 239.27 }, { "smiles": "COC1=CC=C(C=C1)OCC(CN=C(N)N)O", "cid": 44452, "name": "Compound_44452", "mw": 239.27 }, { "smiles": "CC1=C(C=CC(=C1)OCC(C[NH2+]C(=[NH2+])N)O)C(C)C.[O-]S(=O)(=O)[O-]", "cid": 44453, "name": "Compound_44453", "mw": 363.44 }, { "smiles": "CC1=C(C=CC(=C1)OCC(CN=C(N)N)O)C(C)C", "cid": 44454, "name": "Compound_44454", "mw": 265.36 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2OCC(C[NH2+]C(=[NH2+])N)O.[O-]S(=O)(=O)[O-]", "cid": 44455, "name": "Compound_44455", "mw": 357.39 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2OCC(CN=C(N)N)O", "cid": 44456, "name": "Compound_44456", "mw": 259.31 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCCCCCCCCCCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", "cid": 44457, "name": "Compound_44457", "mw": 610.89 }, { "smiles": "CC1C2=CC(=C(C=C2CC[NH2+]1)OC)OC.[Cl-]", "cid": 44458, "name": "Compound_44458", "mw": 243.73 }, { "smiles": "CC(C(Cl)Cl)OC(CCl)CCl", "cid": 44459, "name": "Compound_44459", "mw": 239.96 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@@H]6[C@@H](O6)[C@@H]([C@H]5O)O)C=C2", "cid": 44460, "name": "Compound_44460", "mw": 302.33 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@@H]6[C@@H](O6)[C@H]([C@@H]5O)O)C=C2", "cid": 44461, "name": "Compound_44461", "mw": 302.33 }, { "smiles": "CN(C)[C@H]([C@H]1CCCC[C@H]1O)C2=CC(=CC=C2)O.Cl", "cid": 44462, "name": "Compound_44462", "mw": 285.81 }, { "smiles": "CN(C)[C@H]([C@H]1CCCC[C@H]1O)C2=CC(=CC=C2)O", "cid": 44463, "name": "Compound_44463", "mw": 249.35 }, { "smiles": "C1=CC=C(C=C1)P(OCC(F)(F)F)(OCC(F)(F)F)(OCC(F)(F)F)OCC(F)(F)F", "cid": 44464, "name": "Compound_44464", "mw": 504.2 }, { "smiles": "CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)C2=C(C=C(C=C2Br)Br)Br", "cid": 44465, "name": "Compound_44465", "mw": 577.93 }, { "smiles": "CCCCCCCCCCSCCCCSCCCCCCCCCC", "cid": 44467, "name": "Compound_44467", "mw": 402.8 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@H]6[C@H](O6)[C@H]([C@@H]5O)O)C=C2", "cid": 44468, "name": "Compound_44468", "mw": 302.33 }, { "smiles": "C1C[NH+](CCC12CCOCO2)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", "cid": 44469, "name": "Compound_44469", "mw": 357.85 }, { "smiles": "C1CN(CCC12CCOCO2)CCCC(=O)C3=CC=C(C=C3)F", "cid": 44470, "name": "Compound_44470", "mw": 321.39 }, { "smiles": "CC1COCOC12CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", "cid": 44471, "name": "Compound_44471", "mw": 371.88 }, { "smiles": "CC1COCOC12CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F", "cid": 44472, "name": "Compound_44472", "mw": 335.42 }, { "smiles": "CCC1COC(OC12CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)C.C(=O)(C(=O)[O-])O", "cid": 44473, "name": "Compound_44473", "mw": 453.51 }, { "smiles": "CCC1COC(OC12CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C", "cid": 44474, "name": "Compound_44474", "mw": 363.47 }, { "smiles": "CCC1COC(OC12CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.[Cl-]", "cid": 44475, "name": "Compound_44475", "mw": 480.0 }, { "smiles": "CCC1COC(OC12CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)F", "cid": 44476, "name": "Compound_44476", "mw": 443.53 }, { "smiles": "C1=CC(=CC=C1C2=CC(=C(C=C2)N)Cl)N", "cid": 44477, "name": "Compound_44477", "mw": 218.69 }, { "smiles": "C1COP(=O)(OC1)N(CCCl)CCCl", "cid": 44478, "name": "Compound_44478", "mw": 262.07 }, { "smiles": "CC[NH2+]C(C)C(C1=CC=CC=C1)O.[Cl-]", "cid": 44479, "name": "Compound_44479", "mw": 215.72 }, { "smiles": "CCNC(C)C(C1=CC=CC=C1)O", "cid": 44480, "name": "Compound_44480", "mw": 179.26 }, { "smiles": "CC(=O)N(C1=CC=C(C=C1)C=CC2=CC=C(C=C2)Cl)O", "cid": 44481, "name": "Compound_44481", "mw": 287.75 }, { "smiles": "CC(=O)N(C1=CC=C(C=C1)C=CC2=CC=C(C=C2)F)O", "cid": 44482, "name": "Compound_44482", "mw": 271.29 }, { "smiles": "CC(=O)N(C1=CC=C(C=C1)C=CC2=CC=C(C=C2)Br)O", "cid": 44483, "name": "Compound_44483", "mw": 332.2 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C=CC2=CC=C(C=C2)F", "cid": 44484, "name": "Compound_44484", "mw": 255.29 }, { "smiles": "C1=CC=C2C(=C1)C=C(N2)C(=O)NO", "cid": 44485, "name": "Compound_44485", "mw": 176.17 }, { "smiles": "CN(C(=O)C1=CC=CC=C1)N=O", "cid": 44486, "name": "Compound_44486", "mw": 164.16 }, { "smiles": "C1=CC(=CC=C1C(=O)C=CC2=CC=C(O2)[N+](=O)[O-])F", "cid": 44488, "name": "Compound_44488", "mw": 261.21 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 44491, "name": "Compound_44491", "mw": 288.22 }, { "smiles": "C1=CC=C(C(=C1)C(=O)C=CC2=CC=C(O2)[N+](=O)[O-])O", "cid": 44492, "name": "Compound_44492", "mw": 259.22 }, { "smiles": "CC1=C(OC2=C(C(=C(C=C12)OC)OC)OC)C(=O)N3CC[NH+](CC3)C.[Cl-]", "cid": 44497, "name": "Compound_44497", "mw": 384.86 }, { "smiles": "CC1=C(OC2=C(C(=C(C=C12)OC)OC)OC)C(=O)N3CCN(CC3)C", "cid": 44498, "name": "Compound_44498", "mw": 348.4 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C2=CC(=C(C(=C2O1)OC)OC)OC)C.[Cl-]", "cid": 44499, "name": "Compound_44499", "mw": 401.89 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C2=CC(=C(C(=C2O1)OC)OC)OC)C", "cid": 44500, "name": "Compound_44500", "mw": 365.43 }, { "smiles": "CC1=CC(=O)OC2=CC(=C(C=C12)OC)OCC(C[NH2+]CC(C)C)O.[Cl-]", "cid": 44501, "name": "Compound_44501", "mw": 371.86 }, { "smiles": "CC1=CC(=O)OC2=CC(=C(C=C12)OC)OCC(CNCC(C)C)O", "cid": 44502, "name": "Compound_44502", "mw": 335.4 }, { "smiles": "CC1=CC(=O)OC2=CC(=C(C=C12)OCC(C[NH2+]CC(C)C)O)OC.[Cl-]", "cid": 44503, "name": "Compound_44503", "mw": 371.86 }, { "smiles": "CC1=CC(=O)OC2=CC(=C(C=C12)OCC(CNCC(C)C)O)OC", "cid": 44504, "name": "Compound_44504", "mw": 335.4 }, { "smiles": "CC1=CC(=O)OC2=C(C(=C(C=C12)OCC(C[NH2+]CC(C)C)O)OC)OC.[Cl-]", "cid": 44505, "name": "Compound_44505", "mw": 401.89 }, { "smiles": "CC1=CC(=O)OC2=C(C(=C(C=C12)OCC(CNCC(C)C)O)OC)OC", "cid": 44506, "name": "Compound_44506", "mw": 365.43 }, { "smiles": "CC1=CC(=O)OC2=C(C(=C(C=C12)OCC(C[NH+]3CCOCC3)O)OC)OC.[Cl-]", "cid": 44507, "name": "Compound_44507", "mw": 415.87 }, { "smiles": "CC1=CC(=O)OC2=C(C(=C(C=C12)OCC(CN3CCOCC3)O)OC)OC", "cid": 44508, "name": "Compound_44508", "mw": 379.41 }, { "smiles": "CC[NH+](CC)CC(COC1=C(C(=C2C(=C1)C(=CC(=O)O2)C)OC)OC)O.[Cl-]", "cid": 44509, "name": "Compound_44509", "mw": 401.89 }, { "smiles": "CCN(CC)CC(COC1=C(C(=C2C(=C1)C(=CC(=O)O2)C)OC)OC)O", "cid": 44510, "name": "Compound_44510", "mw": 365.43 }, { "smiles": "C[N+](C)(C)CCCCC1=CC=CO1.[I-]", "cid": 44511, "name": "Compound_44511", "mw": 309.19 }, { "smiles": "C[N+](C)(CCCCC1=CC=CO1)CC2=CC=CC=C2.[I-]", "cid": 44513, "name": "Compound_44513", "mw": 385.29 }, { "smiles": "CC[N+](C)(C)CCCCCC1=CC=CO1.[I-]", "cid": 44515, "name": "Compound_44515", "mw": 337.25 }, { "smiles": "CC(CCCCC1=CC=CO1)[N+](C)(C)C.[I-]", "cid": 44517, "name": "Compound_44517", "mw": 337.25 }, { "smiles": "CC[N+](C)(C)C(C)CCCCC1=CC=CO1.[I-]", "cid": 44519, "name": "Compound_44519", "mw": 351.27 }, { "smiles": "CC(CCCCC1=CC=CO1)[N+](C)(C)CC2=CC=CC=C2.[I-]", "cid": 44521, "name": "Compound_44521", "mw": 413.34 }, { "smiles": "C[NH+](C)CCCCC1=CC=CO1.[Cl-]", "cid": 44523, "name": "Compound_44523", "mw": 203.71 }, { "smiles": "CN(C)CCCCC1=CC=CO1", "cid": 44524, "name": "Compound_44524", "mw": 167.25 }, { "smiles": "CC(CCCCC1=CC=CO1)[NH+](C)C.[Cl-]", "cid": 44525, "name": "Compound_44525", "mw": 231.77 }, { "smiles": "CC(CCCCC1=CC=CO1)N(C)C", "cid": 44526, "name": "Compound_44526", "mw": 195.31 }, { "smiles": "CCCC[N+](CC)(CCCC)CCCC.[OH-]", "cid": 44527, "name": "Compound_44527", "mw": 231.42 }, { "smiles": "CCCCCCCCCCCC(=O)NCCN(CC)CC", "cid": 44529, "name": "Compound_44529", "mw": 298.52 }, { "smiles": "CCCCN(CCO)C1=CC=C(C=C1)Br", "cid": 44530, "name": "Compound_44530", "mw": 272.19 }, { "smiles": "CCCCN(CCOCCO)C1=CC=CC=C1", "cid": 44531, "name": "Compound_44531", "mw": 237.34 }, { "smiles": "CC1(C2=CC=CC=C2N(C1=CC=O)CC=O)C", "cid": 44532, "name": "Compound_44532", "mw": 229.28 }, { "smiles": "CC1=CC(=CC(=C1)OC)N", "cid": 44533, "name": "Compound_44533", "mw": 137.18 }, { "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])Br)[N+](=O)[O-]", "cid": 44534, "name": "Compound_44534", "mw": 247.0 }, { "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])Br)N", "cid": 44535, "name": "Compound_44535", "mw": 217.02 }, { "smiles": "C1=C(C=C(C(=C1N)[N+](=O)[O-])Br)[N+](=O)[O-]", "cid": 44536, "name": "Compound_44536", "mw": 262.02 }, { "smiles": "CCN(CCC#N)C1=CC(=CC(=C1)NC(=O)C)OCC", "cid": 44537, "name": "Compound_44537", "mw": 275.35 }, { "smiles": "C1=CC2=C(C=C1O)C(=O)C3=C(C=CC(=C3C2=O)N)Br", "cid": 44538, "name": "Compound_44538", "mw": 318.13 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)[N+](C)(C)C.[I-]", "cid": 44539, "name": "Compound_44539", "mw": 320.17 }, { "smiles": "C1=CC=C(C=C1)C(CCC(C2=CC=CC=C2)(C3=CC=CC=C3)O)(C4=CC=CC=C4)O", "cid": 44541, "name": "Compound_44541", "mw": 394.51 }, { "smiles": "CC[NH+](CC)CC(COC1=C(C=C2C(=CC(=O)OC2=C1)C)OC)O.[Cl-]", "cid": 44543, "name": "Compound_44543", "mw": 371.86 }, { "smiles": "CCN(CC)CC(COC1=C(C=C2C(=CC(=O)OC2=C1)C)OC)O", "cid": 44544, "name": "Compound_44544", "mw": 335.4 }, { "smiles": "CC[N+](C)(C)CCCCC1=CC=CO1.[I-]", "cid": 44545, "name": "Compound_44545", "mw": 323.22 }, { "smiles": "CC1=NN=C(S1)[NH2+]CCO.[Cl-]", "cid": 44547, "name": "Compound_44547", "mw": 195.68 }, { "smiles": "CC1=NN=C(S1)NCCO", "cid": 44548, "name": "Compound_44548", "mw": 159.21 }, { "smiles": "C(CSC1=NN=C(S1)N)[NH3+].[Cl-]", "cid": 44550, "name": "Compound_44550", "mw": 212.73 }, { "smiles": "C(CSC1=NN=C(S1)N)N", "cid": 44551, "name": "Compound_44551", "mw": 176.27 }, { "smiles": "CCN(CCC#N)C1=CC(=CC(=C1)NC(=O)C)OC", "cid": 44552, "name": "Compound_44552", "mw": 261.32 }, { "smiles": "CCN(CC)C(=S)SC(=CC(=O)C1=CC=CC=C1)C2=CC=CC=C2", "cid": 44553, "name": "Compound_44553", "mw": 355.53 }, { "smiles": "CC1CC(CC(O1)O[C@@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N", "cid": 44554, "name": "Compound_44554", "mw": 527.53 }, { "smiles": "CC(=O)OCC1=C(N2[C@H]([C@H](C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O", "cid": 44555, "name": "Compound_44555", "mw": 455.47 }, { "smiles": "CCN(C1=C(C(=C(C(=C1I)NC(=O)CCS(=O)(=O)CCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)N(CC)C(=O)C)I)I)C(=O)O)I)C(=O)C.CNCC(C(C(C(CO)O)O)O)O", "cid": 44556, "name": "Compound_44556", "mw": 1569.26 }, { "smiles": "CCN(C1=C(C(=C(C(=C1I)NC(=O)CCS(=O)(=O)CCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)N(CC)C(=O)C)I)I)C(=O)O)I)C(=O)C", "cid": 44557, "name": "Compound_44557", "mw": 1374.04 }, { "smiles": "CN(C)C(=S)SCC#CCSC(=S)N(C)C", "cid": 44559, "name": "Compound_44559", "mw": 292.52 }, { "smiles": "CCOP(=S)(OCC)SCSC(=S)N(C)C", "cid": 44560, "name": "Compound_44560", "mw": 319.48 }, { "smiles": "C(=O)([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]", "cid": 44561, "name": "Compound_44561", "mw": 191.95 }, { "smiles": "CC[C@@H](C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O", "cid": 44562, "name": "Compound_44562", "mw": 295.34 }, { "smiles": "C1=C(C=C(C(=C1NC(=O)C(=O)O)Cl)NC(=O)C(=O)O)C#N.C(C(CO)(CO)N)O", "cid": 44563, "name": "Compound_44563", "mw": 432.77 }, { "smiles": "C1=C(C=C(C(=C1NC(=O)C(=O)O)Cl)NC(=O)C(=O)O)C#N", "cid": 44564, "name": "Compound_44564", "mw": 311.64 }, { "smiles": "C1=CC=C(C=C1)NN=C(C2=CC(=CC=C2)[N+](=O)[O-])Cl", "cid": 44565, "name": "Compound_44565", "mw": 275.69 }, { "smiles": "COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC(=O)C4=CC=CC=C4)OC)OC", "cid": 44566, "name": "Compound_44566", "mw": 477.58 }, { "smiles": "CCOC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC", "cid": 44567, "name": "Compound_44567", "mw": 445.54 }, { "smiles": "CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N", "cid": 44568, "name": "Compound_44568", "mw": 569.66 }, { "smiles": "CN1C=C(N=C1Cl)[N+](=O)[O-]", "cid": 44569, "name": "Compound_44569", "mw": 161.55 }, { "smiles": "COC1=CC(=C2C(=C1)C=C(O2)C3CCNCC3)Br.Cl", "cid": 44570, "name": "Compound_44570", "mw": 346.65 }, { "smiles": "COC1=CC(=C2C(=C1)C=C(O2)C3CCNCC3)Br", "cid": 44571, "name": "Compound_44571", "mw": 310.19 }, { "smiles": "C[NH+]1CCC(CC1)NC(=O)C2=CC(=C(C=C2OC)N)Cl.[Cl-]", "cid": 44572, "name": "Compound_44572", "mw": 334.25 }, { "smiles": "CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2OC)N)Cl", "cid": 44573, "name": "Compound_44573", "mw": 297.79 }, { "smiles": "CC[NH+]1CCC(CC1)NC(=O)C2=CC(=C(C=C2OC)N)Cl.[Cl-]", "cid": 44574, "name": "Compound_44574", "mw": 348.27 }, { "smiles": "CCN1CCC(CC1)NC(=O)C2=CC(=C(C=C2OC)N)Cl", "cid": 44575, "name": "Compound_44575", "mw": 311.81 }, { "smiles": "COC1=CC(=C(C=C1C(=O)NC2CC[NH+](CC2)CC3=CC4=CC=CC=C4C=C3)Cl)N.[Cl-]", "cid": 44576, "name": "Compound_44576", "mw": 460.41 }, { "smiles": "COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC4=CC=CC=C4C=C3)Cl)N", "cid": 44577, "name": "Compound_44577", "mw": 423.94 }, { "smiles": "C1C[NH+](CCC1NC(=O)C2=CC(=CC=C2)Cl)CC3=CC=CC=C3.[Cl-]", "cid": 44578, "name": "Compound_44578", "mw": 365.3 }, { "smiles": "C1CN(CCC1NC(=O)C2=CC(=CC=C2)Cl)CC3=CC=CC=C3", "cid": 44579, "name": "Compound_44579", "mw": 328.84 }, { "smiles": "C1C[NH+](CCC1NC(=O)C2=CC=C(C=C2)N)CC3=CC=CC=C3.[Cl-]", "cid": 44580, "name": "Compound_44580", "mw": 345.87 }, { "smiles": "C1CN(CCC1NC(=O)C2=CC=C(C=C2)N)CC3=CC=CC=C3", "cid": 44581, "name": "Compound_44581", "mw": 309.41 }, { "smiles": "COC1=CC=CC=C1C(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3.[Cl-]", "cid": 44582, "name": "Compound_44582", "mw": 360.88 }, { "smiles": "COC1=CC=CC=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3", "cid": 44583, "name": "Compound_44583", "mw": 324.42 }, { "smiles": "CC(=O)NC1=CC(=C(C=C1)C(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3)OC.[Cl-]", "cid": 44584, "name": "Compound_44584", "mw": 417.94 }, { "smiles": "CC(=O)NC1=CC(=C(C=C1)C(=O)NC2CCN(CC2)CC3=CC=CC=C3)OC", "cid": 44585, "name": "Compound_44585", "mw": 381.48 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3.[Cl-]", "cid": 44586, "name": "Compound_44586", "mw": 420.94 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NC2CCN(CC2)CC3=CC=CC=C3", "cid": 44587, "name": "Compound_44587", "mw": 384.48 }, { "smiles": "C1CC2=C(C=CC3=C2C=CC4=CC=CC=C43)C(=O)C1", "cid": 44588, "name": "Compound_44588", "mw": 246.31 }, { "smiles": "C1=CC=C(C(=C1)CN(CC(CN(CC2=CC=CC=C2O)CC(=O)O)O)CC(=O)O)O", "cid": 44589, "name": "Compound_44589", "mw": 418.45 }, { "smiles": "CN(C)C(=O)OC1=CC=CC2=C1[NH+]=CC=C2.[Cl-]", "cid": 44592, "name": "Compound_44592", "mw": 252.7 }, { "smiles": "CN(C)C(=O)OC1=CC=CC2=C1N=CC=C2", "cid": 44593, "name": "Compound_44593", "mw": 216.24 }, { "smiles": "CC1C(OC2=CC=CC=C2O1)CCO", "cid": 44594, "name": "Compound_44594", "mw": 194.23 }, { "smiles": "CCCCC(C)(C)NC", "cid": 44595, "name": "Compound_44595", "mw": 129.25 }, { "smiles": "CC(C)CCC(C)NC", "cid": 44596, "name": "Compound_44596", "mw": 129.25 }, { "smiles": "CC1=CC(=S)SSC(=C1)C2=CC=CC=C2", "cid": 44597, "name": "Compound_44597", "mw": 250.41 }, { "smiles": "C1=CC(=CC=C1[C@H](CC(=O)O)CN)Cl.Cl", "cid": 44599, "name": "Compound_44599", "mw": 250.12 }, { "smiles": "C1=CC(=CC=C1[C@H](CC(=O)O)CN)Cl", "cid": 44600, "name": "Compound_44600", "mw": 213.66 }, { "smiles": "C1=CC(=CC=C1[C@@H](CC(=O)O)CN)Cl.Cl", "cid": 44601, "name": "Compound_44601", "mw": 250.12 }, { "smiles": "C1=CC(=CC=C1[C@@H](CC(=O)O)CN)Cl", "cid": 44602, "name": "Compound_44602", "mw": 213.66 }, { "smiles": "COC1=C(C(=C(C=C1OC2=C(C=C(C=C2)Cl)Cl)Cl)Cl)Cl", "cid": 44603, "name": "Compound_44603", "mw": 372.46 }, { "smiles": "CCOCC(COC1=CC=CC=C1)OC(=O)CCC(=O)O", "cid": 44604, "name": "Compound_44604", "mw": 296.32 }, { "smiles": "CC1CCCCN1CCCOC(=O)NC2=CC=CC=C2", "cid": 44605, "name": "Compound_44605", "mw": 276.38 }, { "smiles": "C1=CC(=CC=C1O)SC(=O)N", "cid": 44606, "name": "Compound_44606", "mw": 169.2 }, { "smiles": "CC1=CC=CC=C1OCC(C)OC(=O)N", "cid": 44607, "name": "Compound_44607", "mw": 209.24 }, { "smiles": "CC1=CC=CC=C1OCCCOC(=O)N", "cid": 44608, "name": "Compound_44608", "mw": 209.24 }, { "smiles": "CC(C)NCOC(=O)NC1=CC(=CC=C1)Cl", "cid": 44609, "name": "Compound_44609", "mw": 242.71 }, { "smiles": "CCN1CCC(C1)OC(=O)NC2=C(C=CC(=C2)C)Cl", "cid": 44610, "name": "Compound_44610", "mw": 282.77 }, { "smiles": "CC1=CC(=CC(=C1NC(=O)O)C)OC(=O)NC", "cid": 44611, "name": "Compound_44611", "mw": 238.24 }, { "smiles": "CCCCN1C2=C(C=C(C=C2)[NH3+])C3=CC=CC=C31.[Cl-]", "cid": 44612, "name": "Compound_44612", "mw": 274.8 }, { "smiles": "CCCCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31", "cid": 44613, "name": "Compound_44613", "mw": 238.33 }, { "smiles": "CCOC1=C(C=C2C(=C1)C3=C([NH2+]2)CCCC3)N.[Cl-]", "cid": 44614, "name": "Compound_44614", "mw": 266.77 }, { "smiles": "CCOC1=C(C=C2C(=C1)C3=C(N2)CCCC3)N", "cid": 44615, "name": "Compound_44615", "mw": 230.31 }, { "smiles": "CCN1C2=C(CCCC2)C3=C1C=CC(=C3)[NH3+].[Cl-]", "cid": 44616, "name": "Compound_44616", "mw": 250.77 }, { "smiles": "CCN1C2=C(CCCC2)C3=C1C=CC(=C3)N", "cid": 44617, "name": "Compound_44617", "mw": 214.31 }, { "smiles": "C1=CC=C2C(=C1)C3=C(N2)C=C(C=C3)[NH3+].[Cl-]", "cid": 44618, "name": "Compound_44618", "mw": 218.69 }, { "smiles": "C1=CC=C2C(=C1)C3=C(N2)C=C(C=C3)N", "cid": 44619, "name": "Compound_44619", "mw": 182.23 }, { "smiles": "C1=CC=C2C(=C1)C3=C(N2)C=CC(=C3)[NH3+].[Cl-]", "cid": 44620, "name": "Compound_44620", "mw": 218.69 }, { "smiles": "C1=CC=C2C(=C1)C3=C(N2)C=CC(=C3)N", "cid": 44621, "name": "Compound_44621", "mw": 182.23 }, { "smiles": "CN1C2=C(CCCC2)C3=C1C=C(C=C3)[NH3+].[Cl-]", "cid": 44622, "name": "Compound_44622", "mw": 236.75 }, { "smiles": "CN1C2=C(CCCC2)C3=C1C=C(C=C3)N", "cid": 44623, "name": "Compound_44623", "mw": 200.28 }, { "smiles": "C1C[N+]2(CCC1CC2)COC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]", "cid": 44624, "name": "Compound_44624", "mw": 416.36 }, { "smiles": "CCCCC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[Cl-]", "cid": 44626, "name": "Compound_44626", "mw": 431.02 }, { "smiles": "CCCC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[Cl-]", "cid": 44628, "name": "Compound_44628", "mw": 416.99 }, { "smiles": "CC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[Cl-]", "cid": 44630, "name": "Compound_44630", "mw": 388.94 }, { "smiles": "CCCCCC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[Br-]", "cid": 44632, "name": "Compound_44632", "mw": 489.5 }, { "smiles": "CC(C)CC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[Br-]", "cid": 44634, "name": "Compound_44634", "mw": 475.47 }, { "smiles": "CC(C)[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[Cl-]", "cid": 44636, "name": "Compound_44636", "mw": 402.97 }, { "smiles": "C[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[Cl-]", "cid": 44638, "name": "Compound_44638", "mw": 374.91 }, { "smiles": "CCC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[Br-]", "cid": 44640, "name": "Compound_44640", "mw": 447.42 }, { "smiles": "CCC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[Cl-]", "cid": 44642, "name": "Compound_44642", "mw": 402.97 }, { "smiles": "C[N+](C)(CCOCC[N+](C)(C)CC1=CC=CC=C1)CC2=CC=CC=C2.[Cl-].[Cl-]", "cid": 44643, "name": "Compound_44643", "mw": 413.43 }, { "smiles": "C1C[NH+](CC2=CC=CC=C21)CCCCCCCCCC[NH+]3CCC4=CC=CC=C4C3.[Cl-].[Cl-]", "cid": 44645, "name": "Compound_44645", "mw": 477.56 }, { "smiles": "C1CN(CC2=CC=CC=C21)CCCCCCCCCCN3CCC4=CC=CC=C4C3", "cid": 44646, "name": "Compound_44646", "mw": 404.64 }, { "smiles": "C1C[NH+](CC2=CC=CC=C21)CCCCCCC[NH+]3CCC4=CC=CC=C4C3.[Cl-].[Cl-]", "cid": 44647, "name": "Compound_44647", "mw": 435.48 }, { "smiles": "C1CN(CC2=CC=CC=C21)CCCCCCCN3CCC4=CC=CC=C4C3", "cid": 44648, "name": "Compound_44648", "mw": 362.56 }, { "smiles": "CCOC(=O)CC(=O)OC(C(Cl)(Cl)Cl)Br", "cid": 44649, "name": "Compound_44649", "mw": 342.4 }, { "smiles": "CC(C(C)SCCCl)SCCCl", "cid": 44650, "name": "Compound_44650", "mw": 247.26 }, { "smiles": "C(CC([N+](=O)[O-])Cl)CF", "cid": 44651, "name": "Compound_44651", "mw": 155.56 }, { "smiles": "CCC(CN(C)C)N", "cid": 44652, "name": "Compound_44652", "mw": 116.21 }, { "smiles": "CCCC(COC(=O)N)C(C)OC(=O)N", "cid": 44653, "name": "Compound_44653", "mw": 218.25 }, { "smiles": "CC(C1=CC=CC=C1)C(C)N[NH3+].[Cl-]", "cid": 44655, "name": "Compound_44655", "mw": 200.71 }, { "smiles": "CC(C1=CC=CC=C1)C(C)NN", "cid": 44656, "name": "Compound_44656", "mw": 164.25 }, { "smiles": "CSC(=O)CC(CF)O", "cid": 44657, "name": "Compound_44657", "mw": 152.19 }, { "smiles": "CSC(=O)CCCF", "cid": 44658, "name": "Compound_44658", "mw": 136.19 }, { "smiles": "CCC(C)(N=C(N)N)SS(=O)(=O)O", "cid": 44659, "name": "Compound_44659", "mw": 227.31 }, { "smiles": "C1=CC=C(C=C1)C(C(CC([N+](=O)[O-])([N+](=O)[O-])Br)O)O", "cid": 44660, "name": "Compound_44660", "mw": 335.11 }, { "smiles": "CC[NH+]1C2=C(CCCC2)C3=C1C(=CC=C3)N.[Cl-]", "cid": 44663, "name": "Compound_44663", "mw": 250.77 }, { "smiles": "CCN1C2=C(CCCC2)C3=C1C(=CC=C3)N", "cid": 44664, "name": "Compound_44664", "mw": 214.31 }, { "smiles": "CN1C2=C(C=C(C=C2)[NH3+])C3=CC=CC=C31.[Cl-]", "cid": 44665, "name": "Compound_44665", "mw": 232.71 }, { "smiles": "CN1C2=C(C=C(C=C2)N)C3=CC=CC=C31", "cid": 44666, "name": "Compound_44666", "mw": 196.25 }, { "smiles": "C1=CC2=C(C=C1F)SC(=O)N2", "cid": 44667, "name": "Compound_44667", "mw": 169.18 }, { "smiles": "C1CNCCC1CCC2=CNC3=CC=CC=C32", "cid": 44668, "name": "Compound_44668", "mw": 228.34 }, { "smiles": "CCCC(=O)NCCC1=C2C=C(C(=CC2=NC1)Cl)OC", "cid": 44669, "name": "Compound_44669", "mw": 294.78 }, { "smiles": "CCCC(=O)C(C(=O)C)C(=O)OCC", "cid": 44670, "name": "Compound_44670", "mw": 200.23 }, { "smiles": "CCOC(=O)CCCC(C)F", "cid": 44671, "name": "Compound_44671", "mw": 162.2 }, { "smiles": "CC(CCCC(=O)OCCF)F", "cid": 44672, "name": "Compound_44672", "mw": 180.19 }, { "smiles": "CCCC(C(C)(C)N)O", "cid": 44673, "name": "Compound_44673", "mw": 131.22 }, { "smiles": "CCC(C(C(C)C)O)N", "cid": 44674, "name": "Compound_44674", "mw": 131.22 }, { "smiles": "CCC(C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[NH+](C)C)O.[Cl-]", "cid": 44675, "name": "Compound_44675", "mw": 347.93 }, { "smiles": "CCC(C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C)O", "cid": 44676, "name": "Compound_44676", "mw": 311.47 }, { "smiles": "CCC(C(CCC[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.[Cl-]", "cid": 44677, "name": "Compound_44677", "mw": 389.97 }, { "smiles": "CCC(C(CCCN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C", "cid": 44678, "name": "Compound_44678", "mw": 353.51 }, { "smiles": "CCC(C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[NH+](C)C)OC(=O)CC.[Cl-]", "cid": 44679, "name": "Compound_44679", "mw": 403.99 }, { "smiles": "CCC(C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C)OC(=O)CC", "cid": 44680, "name": "Compound_44680", "mw": 367.53 }, { "smiles": "CCC(C(CC[NH+]1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3)O.[Cl-]", "cid": 44681, "name": "Compound_44681", "mw": 375.94 }, { "smiles": "CCC(C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3)O", "cid": 44682, "name": "Compound_44682", "mw": 339.48 }, { "smiles": "CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[NH+](C)C.[Br-]", "cid": 44683, "name": "Compound_44683", "mw": 390.37 }, { "smiles": "CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[N+](C)(C)C.[Cl-]", "cid": 44684, "name": "Compound_44684", "mw": 359.94 }, { "smiles": "CCC(=O)C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 44686, "name": "Compound_44686", "mw": 337.46 }, { "smiles": "CCC(=O)C(CC[NH+]1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 44687, "name": "Compound_44687", "mw": 373.92 }, { "smiles": "CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN3CCCC3", "cid": 44688, "name": "Compound_44688", "mw": 335.49 }, { "smiles": "CCCCC(CC)CNCC(C)(C)[N+](=O)[O-]", "cid": 44689, "name": "Compound_44689", "mw": 230.35 }, { "smiles": "CC(CCCC(C)(C)OC)[NH2+]C.[Cl-]", "cid": 44690, "name": "Compound_44690", "mw": 209.76 }, { "smiles": "CC(CCCC(C)(C)OC)NC", "cid": 44691, "name": "Compound_44691", "mw": 173.3 }, { "smiles": "CCCCC(C[NH3+])C1=CC=CC=C1.[Cl-]", "cid": 44692, "name": "Compound_44692", "mw": 213.75 }, { "smiles": "CCCCC(CN)C1=CC=CC=C1", "cid": 44693, "name": "Compound_44693", "mw": 177.29 }, { "smiles": "CCCC(CCC)C(C)[NH3+].[Cl-]", "cid": 44694, "name": "Compound_44694", "mw": 179.73 }, { "smiles": "CCCC(CCC)C(C)N", "cid": 44695, "name": "Compound_44695", "mw": 143.27 }, { "smiles": "CC(C)CCCC(C)[NH2+]C.[Cl-]", "cid": 44696, "name": "Compound_44696", "mw": 179.73 }, { "smiles": "CC1=C(C=C(C=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)N(CCCl)CCCl", "cid": 44698, "name": "Compound_44698", "mw": 413.31 }, { "smiles": "CC1(C(=O)N(C(=O)N1)CCCOCCl)C", "cid": 44699, "name": "Compound_44699", "mw": 234.68 }, { "smiles": "CCN(C1=CC=CC2=CC=CC=C21)C(=O)OCC", "cid": 44700, "name": "Compound_44700", "mw": 243.31 }, { "smiles": "C[NH2+]C1CCCC2=C1C(=C(C=C2)O)O.[I-]", "cid": 44701, "name": "Compound_44701", "mw": 321.16 }, { "smiles": "CNC1CCCC2=C1C(=C(C=C2)O)O", "cid": 44702, "name": "Compound_44702", "mw": 193.25 }, { "smiles": "CCC1CCC2=C(C1(C)CC[NH+](C)C)C=C(C=C2)OC.[Cl-]", "cid": 44703, "name": "Compound_44703", "mw": 311.9 }, { "smiles": "CCC1CCC2=C(C1(C)CCN(C)C)C=C(C=C2)OC", "cid": 44704, "name": "Compound_44704", "mw": 275.44 }, { "smiles": "CCCC1(CCCC2=C1C=C(C=C2)OC)CC[NH+](C)C.[Cl-]", "cid": 44705, "name": "Compound_44705", "mw": 311.9 }, { "smiles": "CCCC1(CCCC2=C1C=C(C=C2)OC)CCN(C)C", "cid": 44706, "name": "Compound_44706", "mw": 275.44 }, { "smiles": "CC1(CCCC2=CC=CC=C21)CC[NH+](C)C.[Cl-]", "cid": 44707, "name": "Compound_44707", "mw": 253.82 }, { "smiles": "CC1(CCCC2=CC=CC=C21)CCN(C)C", "cid": 44708, "name": "Compound_44708", "mw": 217.36 }, { "smiles": "CC1CCC2=C(C1(C)CC[NH+](C)C)C=C(C=C2)OC.[Br-]", "cid": 44709, "name": "Compound_44709", "mw": 342.32 }, { "smiles": "CC1CCC2=C(C1(C)CCN(C)C)C=C(C=C2)OC", "cid": 44710, "name": "Compound_44710", "mw": 261.41 }, { "smiles": "CC1CCC2=CC=CC=C2C1(C)CC[NH+](C)C.[Cl-]", "cid": 44711, "name": "Compound_44711", "mw": 267.84 }, { "smiles": "CC1CCC2=CC=CC=C2C1(C)CCN(C)C", "cid": 44712, "name": "Compound_44712", "mw": 231.38 }, { "smiles": "CN(C)CC(C1=CC=CC2=C1C=C(C=C2)OC)O", "cid": 44713, "name": "Compound_44713", "mw": 245.32 }, { "smiles": "COC1=CC2=C(C=CC=C2C(CN3CCCCC3)O)C=C1", "cid": 44714, "name": "Compound_44714", "mw": 285.39 }, { "smiles": "C1CCN(CC1)CC(C2=CC=CC3=CC=CC=C32)O", "cid": 44715, "name": "Compound_44715", "mw": 255.36 }, { "smiles": "COC1=CC=CC2=C1CCCC2C([NH3+])O.[Cl-]", "cid": 44716, "name": "Compound_44716", "mw": 243.73 }, { "smiles": "COC1=CC=CC2=C1CCCC2C(N)O", "cid": 44717, "name": "Compound_44717", "mw": 207.27 }, { "smiles": "C[NH+](C)C(C1CCCC2=C1C=CC(=C2OC)Cl)O.[Br-]", "cid": 44718, "name": "Compound_44718", "mw": 350.68 }, { "smiles": "CN(C)C(C1CCCC2=C1C=CC(=C2OC)Cl)O", "cid": 44719, "name": "Compound_44719", "mw": 269.77 }, { "smiles": "C[NH+](C)C(C1CCCC2=C1C=CC=C2OC)O.[Cl-]", "cid": 44720, "name": "Compound_44720", "mw": 271.79 }, { "smiles": "CN(C)C(C1CCCC2=C1C=CC=C2OC)O", "cid": 44721, "name": "Compound_44721", "mw": 235.33 }, { "smiles": "CN(C)S(=O)(=O)C1=C2C(CCCC2=C(C=C1)OC)[NH+]3CCCC3.[Cl-]", "cid": 44722, "name": "Compound_44722", "mw": 374.93 }, { "smiles": "CN(C)S(=O)(=O)C1=C2C(CCCC2=C(C=C1)OC)N3CCCC3", "cid": 44723, "name": "Compound_44723", "mw": 338.47 }, { "smiles": "C1=CC=C2C=C(C(=CC2=C1)CC3=CC4=CC=CC=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-].[Hg+2]", "cid": 44724, "name": "Compound_44724", "mw": 627.06 }, { "smiles": "C1=CC=C2C=C(C(=CC2=C1)CC3=CC4=CC=CC=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-].[K+].[K+]", "cid": 44725, "name": "Compound_44725", "mw": 504.67 }, { "smiles": "CNC(=O)[C@]1(CC[C@H](C2=CC=CC=C21)[NH+](C)C)C3=CC=CC=C3.[Cl-]", "cid": 44726, "name": "Compound_44726", "mw": 344.89 }, { "smiles": "CNC(=O)[C@]1(CC[C@H](C2=CC=CC=C21)N(C)C)C3=CC=CC=C3", "cid": 44727, "name": "Compound_44727", "mw": 308.43 }, { "smiles": "C[NH+](C)[C@@H]1CC[C@](C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)N.[Cl-]", "cid": 44728, "name": "Compound_44728", "mw": 330.86 }, { "smiles": "CN(C)[C@@H]1CC[C@](C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)N", "cid": 44729, "name": "Compound_44729", "mw": 294.4 }, { "smiles": "CN(C)C1CC[C@](C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)N", "cid": 44731, "name": "Compound_44731", "mw": 294.4 }, { "smiles": "CC[NH+](CC1=CC=CC=C1)C(=N)C2=CC=C(C3=CC=CC=C32)OC.[Cl-]", "cid": 44732, "name": "Compound_44732", "mw": 354.88 }, { "smiles": "CCN(CC1=CC=CC=C1)C(=N)C2=CC=C(C3=CC=CC=C32)OC", "cid": 44733, "name": "Compound_44733", "mw": 318.42 }, { "smiles": "CCC(C)[NH+](C(C)CC)C(=N)C1=CC=C(C2=CC=CC=C21)OCC.[Cl-]", "cid": 44734, "name": "Compound_44734", "mw": 362.95 }, { "smiles": "CCC(C)N(C(C)CC)C(=N)C1=CC=C(C2=CC=CC=C21)OCC", "cid": 44735, "name": "Compound_44735", "mw": 326.48 }, { "smiles": "CCC(C)[NH+](C(C)CC)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", "cid": 44736, "name": "Compound_44736", "mw": 348.92 }, { "smiles": "CCC(C)N(C(C)CC)C(=N)C1=CC=C(C2=CC=CC=C21)OC", "cid": 44737, "name": "Compound_44737", "mw": 312.46 }, { "smiles": "CCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](C)C.[Cl-]", "cid": 44738, "name": "Compound_44738", "mw": 306.84 }, { "smiles": "CCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(C)C", "cid": 44739, "name": "Compound_44739", "mw": 270.38 }, { "smiles": "CCCC[NH+](C1=CC=C(C=C1)OC)C(=N)C2=CC=C(C3=CC=CC=C32)OC.[Cl-]", "cid": 44740, "name": "Compound_44740", "mw": 398.93 }, { "smiles": "CCCCN(C1=CC=C(C=C1)OC)C(=N)C2=CC=C(C3=CC=CC=C32)OC", "cid": 44741, "name": "Compound_44741", "mw": 362.47 }, { "smiles": "CCCC[NH+](CCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCC.[Cl-]", "cid": 44742, "name": "Compound_44742", "mw": 362.95 }, { "smiles": "CCCCN(CCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCC", "cid": 44743, "name": "Compound_44743", "mw": 326.48 }, { "smiles": "CCCC[NH+](CCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", "cid": 44744, "name": "Compound_44744", "mw": 348.92 }, { "smiles": "CCCCN(CCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC", "cid": 44745, "name": "Compound_44745", "mw": 312.46 }, { "smiles": "CC[NH+](CC)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", "cid": 44746, "name": "Compound_44746", "mw": 292.81 }, { "smiles": "CCN(CC)C(=N)C1=CC=C(C2=CC=CC=C21)OC", "cid": 44747, "name": "Compound_44747", "mw": 256.35 }, { "smiles": "CCCCCC[NH+](CCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", "cid": 44748, "name": "Compound_44748", "mw": 405.03 }, { "smiles": "CCCCCCN(CCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC", "cid": 44749, "name": "Compound_44749", "mw": 368.57 }, { "smiles": "CCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CC(C)C)CC(C)C.[Cl-]", "cid": 44750, "name": "Compound_44750", "mw": 362.95 }, { "smiles": "CCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CC(C)C)CC(C)C", "cid": 44751, "name": "Compound_44751", "mw": 326.48 }, { "smiles": "CC(C)C[NH+](CC(C)C)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", "cid": 44752, "name": "Compound_44752", "mw": 348.92 }, { "smiles": "CC(C)CN(CC(C)C)C(=N)C1=CC=C(C2=CC=CC=C21)OC", "cid": 44753, "name": "Compound_44753", "mw": 312.46 }, { "smiles": "CCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCC(C)C)CCC(C)C.[Cl-]", "cid": 44754, "name": "Compound_44754", "mw": 391.0 }, { "smiles": "CCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCC(C)C)CCC(C)C", "cid": 44755, "name": "Compound_44755", "mw": 354.54 }, { "smiles": "CC(C)CC[NH+](CCC(C)C)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", "cid": 44756, "name": "Compound_44756", "mw": 376.97 }, { "smiles": "CC(C)CCN(CCC(C)C)C(=N)C1=CC=C(C2=CC=CC=C21)OC", "cid": 44757, "name": "Compound_44757", "mw": 340.51 }, { "smiles": "CC(C)[NH+](C(C)C)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", "cid": 44758, "name": "Compound_44758", "mw": 320.86 }, { "smiles": "CC(C)N(C(C)C)C(=N)C1=CC=C(C2=CC=CC=C21)OC", "cid": 44759, "name": "Compound_44759", "mw": 284.4 }, { "smiles": "CN(CC1=CC=CC=C1)S(=O)(=O)C2=C3C(CCCC3=C(C=C2)OC)[NH+]4CCCC4.[Cl-]", "cid": 44760, "name": "Compound_44760", "mw": 451.03 }, { "smiles": "CN(CC1=CC=CC=C1)S(=O)(=O)C2=C3C(CCCC3=C(C=C2)OC)N4CCCC4", "cid": 44761, "name": "Compound_44761", "mw": 414.57 }, { "smiles": "C1=CC2=C(C=C(C=C2)S(=O)[O-])C(=C1)SSSC3=CC=CC4=C3C=C(C=C4)S(=O)[O-].[Na+].[Na+]", "cid": 44762, "name": "Compound_44762", "mw": 522.63 }, { "smiles": "C1=CC2=C(C=C(C=C2)S(=O)O)C(=C1)SSSC3=CC=CC4=C3C=C(C=C4)S(=O)O", "cid": 44763, "name": "Compound_44763", "mw": 478.66 }, { "smiles": "C[NH+](C)[C@@H]1CC[C@](C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)N(C)C.[Cl-]", "cid": 44764, "name": "Compound_44764", "mw": 358.91 }, { "smiles": "C1CC[NH+](CC1)NCCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]", "cid": 44766, "name": "Compound_44766", "mw": 390.91 }, { "smiles": "C1CCN(CC1)NCCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 44767, "name": "Compound_44767", "mw": 354.45 }, { "smiles": "C(C(C(CO)Cl)Cl)O", "cid": 44768, "name": "Compound_44768", "mw": 159.01 }, { "smiles": "CNS(=O)(=O)C1=C2C(CCCC2=C(C=C1)OC)[NH+]3CCCC3.[Cl-]", "cid": 44769, "name": "Compound_44769", "mw": 360.91 }, { "smiles": "CNS(=O)(=O)C1=C2C(CCCC2=C(C=C1)OC)N3CCCC3", "cid": 44770, "name": "Compound_44770", "mw": 324.45 }, { "smiles": "C[NH+](C)C[C@@H]1C2CCC(C1C3=CC(=CC=C3)Cl)CC2.[Cl-]", "cid": 44771, "name": "Compound_44771", "mw": 314.3 }, { "smiles": "CN(C)C[C@@H]1C2CCC(C1C3=CC(=CC=C3)Cl)CC2", "cid": 44772, "name": "Compound_44772", "mw": 277.84 }, { "smiles": "C1=CC(=CC2=C1C=CC(=C2)C(=N)N)C(=N)N", "cid": 44773, "name": "Compound_44773", "mw": 212.26 }, { "smiles": "CCCC(C)(CC)[NH2+]C.[Cl-]", "cid": 44774, "name": "Compound_44774", "mw": 165.71 }, { "smiles": "CCCC(C)(CC)NC", "cid": 44775, "name": "Compound_44775", "mw": 129.25 }, { "smiles": "C1=C(NC=N1)CC(C(=O)S)N", "cid": 44776, "name": "Compound_44776", "mw": 171.22 }, { "smiles": "CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[NH+](C)C.[Cl-]", "cid": 44777, "name": "Compound_44777", "mw": 345.91 }, { "smiles": "CCNC(=O)C(C1=CC=CO1)O", "cid": 44778, "name": "Compound_44778", "mw": 169.18 }, { "smiles": "CCC(=NC(=O)C)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl", "cid": 44779, "name": "Compound_44779", "mw": 386.97 }, { "smiles": "CCC(=NC(=O)C)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 44780, "name": "Compound_44780", "mw": 350.51 }, { "smiles": "CCC(C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)Cl.[Cl-]", "cid": 44781, "name": "Compound_44781", "mw": 366.38 }, { "smiles": "CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)Cl", "cid": 44782, "name": "Compound_44782", "mw": 329.92 }, { "smiles": "CC(=O)C(C)(CCC(=O)OCC=C)CCC(=O)OCC=C", "cid": 44783, "name": "Compound_44783", "mw": 296.36 }, { "smiles": "CCCC(CC(C)OC(=O)N)OC(=O)N", "cid": 44784, "name": "Compound_44784", "mw": 218.25 }, { "smiles": "CCC(C(=NO)CC)C(=NO)CC", "cid": 44785, "name": "Compound_44785", "mw": 186.25 }, { "smiles": "CC(CC(C#N)O)CC(C)(C)C", "cid": 44786, "name": "Compound_44786", "mw": 169.27 }, { "smiles": "C(CCCN)CCCS", "cid": 44787, "name": "Compound_44787", "mw": 147.29 }, { "smiles": "CCCCC(CC)C(C(=O)O)O", "cid": 44788, "name": "Compound_44788", "mw": 174.24 }, { "smiles": "CC(CC(C)[NH2+]C)CC(C)(C)O.[Cl-]", "cid": 44789, "name": "Compound_44789", "mw": 209.76 }, { "smiles": "CC(CC(C)NC)CC(C)(C)O", "cid": 44790, "name": "Compound_44790", "mw": 173.3 }, { "smiles": "CC(CCC(C)(C)O)C(C)[NH2+]C.[Cl-]", "cid": 44791, "name": "Compound_44791", "mw": 209.76 }, { "smiles": "CC(CCC(C)(C)O)C(C)NC", "cid": 44792, "name": "Compound_44792", "mw": 173.3 }, { "smiles": "CCC(=O)C(CCC[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 44793, "name": "Compound_44793", "mw": 345.91 }, { "smiles": "CCC(=O)C(CCCN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 44794, "name": "Compound_44794", "mw": 309.45 }, { "smiles": "CCC(=O)C(CC(C)[N+](C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 44795, "name": "Compound_44795", "mw": 359.94 }, { "smiles": "CCC(=O)C(CCCN1CCCC1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 44797, "name": "Compound_44797", "mw": 335.49 }, { "smiles": "CCCCCCC(=O)C1=CC=C(C=C1)N", "cid": 44799, "name": "Compound_44799", "mw": 205.3 }, { "smiles": "CCCC(CCC)[NH+](CC)CC.[Cl-]", "cid": 44802, "name": "Compound_44802", "mw": 207.79 }, { "smiles": "CCCC(CCC)N(CC)CC", "cid": 44803, "name": "Compound_44803", "mw": 171.33 }, { "smiles": "CCCC(CCC)[NH+](C)C.[Cl-]", "cid": 44804, "name": "Compound_44804", "mw": 179.73 }, { "smiles": "CCCC(CCC)N(C)C", "cid": 44805, "name": "Compound_44805", "mw": 143.27 }, { "smiles": "CCCC(CCC)[NH+](CCC)CCC.[Cl-]", "cid": 44806, "name": "Compound_44806", "mw": 235.84 }, { "smiles": "CCCC(CCC)N(CCC)CCC", "cid": 44807, "name": "Compound_44807", "mw": 199.38 }, { "smiles": "CCCCC(CC)NC", "cid": 44808, "name": "Compound_44808", "mw": 129.25 }, { "smiles": "CCC(C)CCC(C)C[NH2+]C(C)CCCCC(C)[NH2+]CC(C)CCC(C)CC.[Cl-].[Cl-]", "cid": 44809, "name": "Compound_44809", "mw": 469.67 }, { "smiles": "CCC(C)CCC(C)CNC(C)CCCCC(C)NCC(C)CCC(C)CC", "cid": 44810, "name": "Compound_44810", "mw": 396.75 }, { "smiles": "CCC(C(CC[NH+]1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C.[Cl-]", "cid": 44811, "name": "Compound_44811", "mw": 417.98 }, { "smiles": "CCC(C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C", "cid": 44812, "name": "Compound_44812", "mw": 381.52 }, { "smiles": "CCC(=NC(=O)C)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C.Cl", "cid": 44813, "name": "Compound_44813", "mw": 386.97 }, { "smiles": "CCC(=NC(=O)C)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C", "cid": 44814, "name": "Compound_44814", "mw": 350.51 }, { "smiles": "CCC(C(CC[NH+]1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)N.[Cl-]", "cid": 44815, "name": "Compound_44815", "mw": 495.06 }, { "smiles": "CCC(C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)N", "cid": 44816, "name": "Compound_44816", "mw": 458.6 }, { "smiles": "CCCCCC(C1=CC=CC=C1)N", "cid": 44818, "name": "Compound_44818", "mw": 177.29 }, { "smiles": "C(CCCNCCS)CCNCCS", "cid": 44819, "name": "Compound_44819", "mw": 236.45 }, { "smiles": "C[NH+](CCCCCC[NH+](C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]", "cid": 44820, "name": "Compound_44820", "mw": 634.5 }, { "smiles": "CN(CCCCCCN(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46", "cid": 44821, "name": "Compound_44821", "mw": 472.68 }, { "smiles": "CCCOC(CC)C(CC[NH+]1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 44822, "name": "Compound_44822", "mw": 418.02 }, { "smiles": "CCCOC(CC)C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 44823, "name": "Compound_44823", "mw": 381.56 }, { "smiles": "CCCCCCCSC", "cid": 44824, "name": "Compound_44824", "mw": 146.3 }, { "smiles": "C1CC[NH+](CC1)CC(=O)C2=CNC3=CC=CC=C32.[Cl-]", "cid": 44825, "name": "Compound_44825", "mw": 278.78 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2C(=O)C[NH+]3CCCCC3.[Cl-]", "cid": 44826, "name": "Compound_44826", "mw": 308.81 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2C(=O)CN3CCCCC3", "cid": 44827, "name": "Compound_44827", "mw": 272.35 }, { "smiles": "C1C[NH2+]CCC1CC(=O)C2=CNC3=C2C=C(C=C3)Cl.[Cl-]", "cid": 44828, "name": "Compound_44828", "mw": 313.23 }, { "smiles": "C1CNCCC1CC(=O)C2=CNC3=C2C=C(C=C3)Cl", "cid": 44829, "name": "Compound_44829", "mw": 276.77 }, { "smiles": "CN1C=C(C2=CC=CC=C21)CCC3CC[NH2+]CC3.[Cl-]", "cid": 44830, "name": "Compound_44830", "mw": 278.83 }, { "smiles": "CN1C=C(C2=CC=CC=C21)CCC3CCNCC3", "cid": 44831, "name": "Compound_44831", "mw": 242.37 }, { "smiles": "C1C[NH2+]CCC1CCC2=CNC3=CC=CC=C32.[Cl-]", "cid": 44832, "name": "Compound_44832", "mw": 264.8 }, { "smiles": "CCC(C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)CC.[Cl-]", "cid": 44833, "name": "Compound_44833", "mw": 403.99 }, { "smiles": "CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)CC", "cid": 44834, "name": "Compound_44834", "mw": 367.53 }, { "smiles": "C1C(C1C(C2=CC=CC=C2)O)C3=CC=CC=C3", "cid": 44835, "name": "Compound_44835", "mw": 224.3 }, { "smiles": "C1=CC(=CN=C1)COC(=O)C2=CN=CC=C2", "cid": 44837, "name": "Compound_44837", "mw": 214.22 }, { "smiles": "CCC(CC)C(=O)OC(C)C(Cl)(Cl)Cl", "cid": 44838, "name": "Compound_44838", "mw": 261.58 }, { "smiles": "CCC(CC)(C(=O)OCC(Br)(Br)Br)Br", "cid": 44839, "name": "Compound_44839", "mw": 459.8 }, { "smiles": "COC(=O)C(C(C(F)(F)F)(F)F)(F)Br", "cid": 44840, "name": "Compound_44840", "mw": 288.97 }, { "smiles": "CCC(CC)(C(=O)OCC(Cl)(Cl)Cl)Cl", "cid": 44841, "name": "Compound_44841", "mw": 281.99 }, { "smiles": "CCCC(=O)OC1=CC=CC=C1Cl", "cid": 44842, "name": "Compound_44842", "mw": 198.65 }, { "smiles": "CC(C(C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-])Br)(OP(=O)(OC)OC)Br", "cid": 44843, "name": "Compound_44843", "mw": 505.05 }, { "smiles": "CCN(CC)CCCC(=O)O", "cid": 44844, "name": "Compound_44844", "mw": 159.23 }, { "smiles": "CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[NH+](C)C.[Cl-]", "cid": 44845, "name": "Compound_44845", "mw": 361.91 }, { "smiles": "CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C", "cid": 44846, "name": "Compound_44846", "mw": 325.45 }, { "smiles": "CCCC(=O)OC1=C(C=C(C=C1C)[N+](=O)[O-])[N+](=O)[O-]", "cid": 44847, "name": "Compound_44847", "mw": 268.22 }, { "smiles": "CCC(CC)C(=O)OCC(Br)(Br)Br", "cid": 44848, "name": "Compound_44848", "mw": 380.9 }, { "smiles": "CC(C(C(=O)O)F)O", "cid": 44850, "name": "Compound_44850", "mw": 122.09 }, { "smiles": "CC(C(C(=O)O)O)F", "cid": 44852, "name": "Compound_44852", "mw": 122.09 }, { "smiles": "CCC(C(=O)OC(C)C)F", "cid": 44853, "name": "Compound_44853", "mw": 148.18 }, { "smiles": "CC1CCCC[NH+]1CCCC(=O)OC.[Cl-]", "cid": 44855, "name": "Compound_44855", "mw": 235.75 }, { "smiles": "CC1CCCCN1CCCC(=O)OC", "cid": 44856, "name": "Compound_44856", "mw": 199.29 }, { "smiles": "COC(=O)CCC[NH+]1CCOCC1.[Cl-]", "cid": 44857, "name": "Compound_44857", "mw": 223.7 }, { "smiles": "COC(=O)CCCN1CCOCC1", "cid": 44858, "name": "Compound_44858", "mw": 187.24 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)OCCCN2CCCCC2C", "cid": 44859, "name": "Compound_44859", "mw": 303.45 }, { "smiles": "CC(C[NH+](C)C)C(C#N)(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 44860, "name": "Compound_44860", "mw": 314.86 }, { "smiles": "CC(CN(C)C)C(C#N)(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 44861, "name": "Compound_44861", "mw": 278.4 }, { "smiles": "CC(C)(CN(C)C)C(C#N)O", "cid": 44862, "name": "Compound_44862", "mw": 156.23 }, { "smiles": "CCCC(=O)C1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O", "cid": 44863, "name": "Compound_44863", "mw": 382.5 }, { "smiles": "CC1=CC(=CC=C1)OC(=O)C(=O)OC2=CC=CC(=C2)C", "cid": 44864, "name": "Compound_44864", "mw": 270.28 }, { "smiles": "CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=S)C(=S)N(CCCCCCCCCCCC)CCCCCCCCCCCC", "cid": 44878, "name": "Compound_44878", "mw": 793.5 }, { "smiles": "CCCCCC[N+]1(C=NC=C1CC2COC(=O)C2CC)C.[I-]", "cid": 44881, "name": "Compound_44881", "mw": 420.34 }, { "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])[Hg]", "cid": 44888, "name": "Compound_44888", "mw": 322.69 }, { "smiles": "COC1=CC=CC(=C1)C(=O)N(CC(C[Hg])O)C(=O)O.O", "cid": 44889, "name": "Compound_44889", "mw": 470.85 }, { "smiles": "COC1=CC=CC(=C1)C(=O)N(CC(C[Hg])O)C(=O)O", "cid": 44890, "name": "Compound_44890", "mw": 452.84 }, { "smiles": "COC1=CC=C(C=C1)C(=O)N(CC(C[Hg])O)C(=O)O.O", "cid": 44891, "name": "Compound_44891", "mw": 470.85 }, { "smiles": "COC1=CC=C(C=C1)C(=O)N(CC(C[Hg])O)C(=O)O", "cid": 44892, "name": "Compound_44892", "mw": 452.84 }, { "smiles": "COC1=CC=CC=C1C(=O)N(CC(C[Hg])OC)C(=O)O", "cid": 44894, "name": "Compound_44894", "mw": 466.86 }, { "smiles": "CCCCOP(=O)OCCCC.Cl[Hg]", "cid": 44895, "name": "Compound_44895", "mw": 430.25 }, { "smiles": "CC(C)OP(=O)OC(C)C.Cl[Hg]", "cid": 44897, "name": "Compound_44897", "mw": 402.2 }, { "smiles": "CC[Hg+].C(#N)N=C(N)[NH-]", "cid": 44898, "name": "Compound_44898", "mw": 312.73 }, { "smiles": "C1=CC=C(C(=C1)O)[Hg].O", "cid": 44899, "name": "Compound_44899", "mw": 311.71 }, { "smiles": "C1=CC=C(C(=C1)O)[Hg]", "cid": 44900, "name": "Compound_44900", "mw": 293.69 }, { "smiles": "CC1(C(O1)CCC(=C)C2CO2)C", "cid": 44904, "name": "Compound_44904", "mw": 168.24 }, { "smiles": "C(CCCC[NH2+]C=N)CCC[NH2+]C=N.[Cl-].[Cl-]", "cid": 44905, "name": "Compound_44905", "mw": 271.24 }, { "smiles": "C(CCCCN=CN)CCCN=CN", "cid": 44906, "name": "Compound_44906", "mw": 198.31 }, { "smiles": "CC(CCCCCCC(C)[NH3+])[NH3+].[Cl-].[Cl-]", "cid": 44907, "name": "Compound_44907", "mw": 245.24 }, { "smiles": "CC(CCCCCCC(C)N)N", "cid": 44908, "name": "Compound_44908", "mw": 172.32 }, { "smiles": "CC[NH+](CC)CCCC(=O)OC.[Br-]", "cid": 44909, "name": "Compound_44909", "mw": 254.17 }, { "smiles": "CCN(CC)CCCC(=O)OC", "cid": 44910, "name": "Compound_44910", "mw": 173.26 }, { "smiles": "CC1=CC(=CC=C1)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C.[Br-]", "cid": 44911, "name": "Compound_44911", "mw": 350.26 }, { "smiles": "CC1=CC(=O)NC2=CC=CC=C2S1", "cid": 44913, "name": "Compound_44913", "mw": 191.25 }, { "smiles": "CNC1CCC1CC(=O)N", "cid": 44915, "name": "Compound_44915", "mw": 142.2 }, { "smiles": "CCCC(C12CC3CC(C1)CC(C3)C2)N.Cl", "cid": 44916, "name": "Compound_44916", "mw": 243.82 }, { "smiles": "CCCC(C12CC3CC(C1)CC(C3)C2)N", "cid": 44917, "name": "Compound_44917", "mw": 207.36 }, { "smiles": "CCCCC(C12CC3CC(C1)CC(C3)C2)N.Cl", "cid": 44918, "name": "Compound_44918", "mw": 257.85 }, { "smiles": "CCCCC(C12CC3CC(C1)CC(C3)C2)N", "cid": 44919, "name": "Compound_44919", "mw": 221.39 }, { "smiles": "CC[NH+](CC)CCOC(=O)CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3CO2.[Cl-]", "cid": 44920, "name": "Compound_44920", "mw": 403.91 }, { "smiles": "CCN(CC)CCOC(=O)CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3CO2", "cid": 44921, "name": "Compound_44921", "mw": 367.45 }, { "smiles": "CC1(OCC(O1)COC(=O)CC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4CO3)C", "cid": 44922, "name": "Compound_44922", "mw": 382.41 }, { "smiles": "C1C2=CC=CC=C2C(=O)C3=C(O1)C=C(C=C3)CC(=O)OCC(CO)O", "cid": 44923, "name": "Compound_44923", "mw": 342.35 }, { "smiles": "CCN(CCCl)C(=O)OC1=CC(=CC(=C1C)[N+](C)(C)C)C(C)C.[I-]", "cid": 44924, "name": "Compound_44924", "mw": 468.81 }, { "smiles": "CC(CC1=CC=CC=C1)NNC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 44926, "name": "Compound_44926", "mw": 360.46 }, { "smiles": "CN[NH2+]CCC1=CC=C(C=C1)OC.[Cl-]", "cid": 44927, "name": "Compound_44927", "mw": 216.71 }, { "smiles": "CNNCCC1=CC=C(C=C1)OC", "cid": 44928, "name": "Compound_44928", "mw": 180.25 }, { "smiles": "CC1CC1C(=O)NN", "cid": 44929, "name": "Compound_44929", "mw": 114.15 }, { "smiles": "CCCCCCCCNCCCNN", "cid": 44930, "name": "Compound_44930", "mw": 201.36 }, { "smiles": "CC(C)NNCS(=O)(=O)O", "cid": 44932, "name": "Compound_44932", "mw": 168.22 }, { "smiles": "CNC(=O)OC1=CC=CC=C1C[N+](C)(C)C.[I-]", "cid": 44933, "name": "Compound_44933", "mw": 350.2 }, { "smiles": "CN(C)C(=S)SCC1CO1", "cid": 44935, "name": "Compound_44935", "mw": 177.29 }, { "smiles": "CC1CC(CC(C1)(C#C)OC(=O)N)C", "cid": 44936, "name": "Compound_44936", "mw": 195.26 }, { "smiles": "CCC(CC)(CO)COC(=O)N(C)C", "cid": 44937, "name": "Compound_44937", "mw": 203.28 }, { "smiles": "CN(C)C(=O)OC1=CC=CC=C1OC(=O)N(C)C", "cid": 44938, "name": "Compound_44938", "mw": 252.27 }, { "smiles": "CN(C)C(=O)OC1=CC=C(C=C1)OC(=O)N(C)C", "cid": 44939, "name": "Compound_44939", "mw": 252.27 }, { "smiles": "CCN(CC)C(=O)OC1=CC(=C(C(=C1)C)N=O)C", "cid": 44940, "name": "Compound_44940", "mw": 250.3 }, { "smiles": "CCC(CC)(C(=O)NC(=O)OCC)C(=O)NC(=O)OCC", "cid": 44941, "name": "Compound_44941", "mw": 302.33 }, { "smiles": "CCC(CC)(CNC(=O)OCC)CNC(=O)OCC", "cid": 44942, "name": "Compound_44942", "mw": 274.36 }, { "smiles": "CN(C)C(=O)OC1=C(C=C(C=C1)N)OC(=O)N(C)C", "cid": 44944, "name": "Compound_44944", "mw": 267.28 }, { "smiles": "CN(C)C(=O)[O-].[NH4+]", "cid": 44945, "name": "Compound_44945", "mw": 106.12 }, { "smiles": "CN(C)C(=O)O", "cid": 44946, "name": "Compound_44946", "mw": 89.09 }, { "smiles": "CN(C)C(=O)OC1=C(C(=CC=C1)OC(=O)N(C)C)OC(=O)N(C)C", "cid": 44947, "name": "Compound_44947", "mw": 339.35 }, { "smiles": "CC[NH+](CC)CC1=CC=CC=C1OC(=O)N(C)C.[Cl-]", "cid": 44948, "name": "Compound_44948", "mw": 286.8 }, { "smiles": "CCN(CC)CC1=CC=CC=C1OC(=O)N(C)C", "cid": 44949, "name": "Compound_44949", "mw": 250.34 }, { "smiles": "CCC1=CC(=C(C=C1)OC(=O)N(C)C)[NH+](C)C.[Cl-]", "cid": 44950, "name": "Compound_44950", "mw": 272.78 }, { "smiles": "CCC1=CC(=C(C=C1)OC(=O)N(C)C)N(C)C", "cid": 44951, "name": "Compound_44951", "mw": 236.31 }, { "smiles": "CCC1=C(C=CC(=C1)OC(=O)N(C)C)[NH+](C)C.[Cl-]", "cid": 44952, "name": "Compound_44952", "mw": 272.78 }, { "smiles": "CCC1=C(C=CC(=C1)OC(=O)N(C)C)N(C)C", "cid": 44953, "name": "Compound_44953", "mw": 236.31 }, { "smiles": "C[NH+](C)CCC1=CC=C(C=C1)OC(=O)N(C)C.[Cl-]", "cid": 44954, "name": "Compound_44954", "mw": 272.78 }, { "smiles": "CN(C)CCC1=CC=C(C=C1)OC(=O)N(C)C", "cid": 44955, "name": "Compound_44955", "mw": 236.31 }, { "smiles": "CN(C)C1=CC(=CC=C1)OC(=O)N(C)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 44956, "name": "Compound_44956", "mw": 358.35 }, { "smiles": "CN(C)C1=CC(=CC=C1)OC(=O)N(C)C", "cid": 44957, "name": "Compound_44957", "mw": 208.26 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC(=O)N(C)C)[NH+](C)C.[Cl-]", "cid": 44958, "name": "Compound_44958", "mw": 300.83 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC(=O)N(C)C)N(C)C", "cid": 44959, "name": "Compound_44959", "mw": 264.37 }, { "smiles": "CC1=C(C=CC(=C1)OC(=O)N(C)C)[NH+](C)C.[Cl-]", "cid": 44960, "name": "Compound_44960", "mw": 258.75 }, { "smiles": "CC1=C(C=CC(=C1)OC(=O)N(C)C)N(C)C", "cid": 44961, "name": "Compound_44961", "mw": 222.29 }, { "smiles": "CC1=CC(=C(C=C1)OC(=O)N(C)C)[NH+](C)C.[Cl-]", "cid": 44962, "name": "Compound_44962", "mw": 258.75 }, { "smiles": "CC1=CC(=C(C=C1)OC(=O)N(C)C)N(C)C", "cid": 44963, "name": "Compound_44963", "mw": 222.29 }, { "smiles": "CCCCCCCC(=O)C1=CC=C(C=C1)N", "cid": 44965, "name": "Compound_44965", "mw": 219.33 }, { "smiles": "CCOC(=O)NCCS(=O)(=O)CC1=CC=C(C=C1)NC(=O)C", "cid": 44966, "name": "Compound_44966", "mw": 328.39 }, { "smiles": "C[NH+](C)C1=CC(=CC=C1)OC(=O)NCC=C.[Cl-]", "cid": 44967, "name": "Compound_44967", "mw": 256.73 }, { "smiles": "CN(C)C1=CC(=CC=C1)OC(=O)NCC=C", "cid": 44968, "name": "Compound_44968", "mw": 220.27 }, { "smiles": "C[NH+](C)C1=CC(=CC=C1)OC(=O)NCC2=CC=CC=C2.[Cl-]", "cid": 44969, "name": "Compound_44969", "mw": 306.79 }, { "smiles": "CN(C)C1=CC(=CC=C1)OC(=O)NCC2=CC=CC=C2", "cid": 44970, "name": "Compound_44970", "mw": 270.33 }, { "smiles": "CC1=CC(=CC(=C1N=O)C)OC(=O)N(CCCl)CCCl", "cid": 44971, "name": "Compound_44971", "mw": 319.19 }, { "smiles": "CC(C)(C)C1CCC(CC1)(C#C)OC(=O)N", "cid": 44972, "name": "Compound_44972", "mw": 223.32 }, { "smiles": "CCCCCOC(=O)NS(=O)(=O)CCCC", "cid": 44974, "name": "Compound_44974", "mw": 251.35 }, { "smiles": "CCN(CCCl)C(=O)OC1=CC(=C(C(=C1)C)N=O)C", "cid": 44976, "name": "Compound_44976", "mw": 284.74 }, { "smiles": "C(CCl)N(C(=O)OCCF)N=O", "cid": 44977, "name": "Compound_44977", "mw": 198.58 }, { "smiles": "CCCCOC1=C(C=C(C=C1)CC(=O)NO)CC", "cid": 44978, "name": "Compound_44978", "mw": 251.33 }, { "smiles": "CC(C)(C)CC1=CC=C(C=C1)CC(=O)NO", "cid": 44979, "name": "Compound_44979", "mw": 221.3 }, { "smiles": "CCCCCSC1=CC=C(C=C1)CC(=O)NO", "cid": 44980, "name": "Compound_44980", "mw": 253.37 }, { "smiles": "CCCCOC(C)OCC#N", "cid": 44981, "name": "Compound_44981", "mw": 157.21 }, { "smiles": "CC[NH+](CC)CC#N.[Cl-]", "cid": 44982, "name": "Compound_44982", "mw": 148.64 }, { "smiles": "CCN(CC)CC#N", "cid": 44983, "name": "Compound_44983", "mw": 112.18 }, { "smiles": "CCOC(C)OC(CC=C)C#N", "cid": 44984, "name": "Compound_44984", "mw": 169.22 }, { "smiles": "C[NH+](C)CC[NH+]=C(NC1=CC=CC=[NH+]1)NC2=CC=CC=N2.[Cl-].[Cl-].[Cl-]", "cid": 44987, "name": "Compound_44987", "mw": 393.75 }, { "smiles": "CN(C)CCN=C(NC1=CC=CC=N1)NC2=CC=CC=N2", "cid": 44988, "name": "Compound_44988", "mw": 284.37 }, { "smiles": "C1=CC(=CN=C1)NC(=NCCO)NC2=CN=CC=C2", "cid": 44989, "name": "Compound_44989", "mw": 257.3 }, { "smiles": "C(CCCCCCCCN=C(N)N)CCCCCCCN=C(N)N", "cid": 44991, "name": "Compound_44991", "mw": 340.56 }, { "smiles": "C(CO)N=C(N)N", "cid": 44993, "name": "Compound_44993", "mw": 103.13 }, { "smiles": "C1=CC2=C(C=CC=C2N=C(N)N)C(=C1)N=C(N)N", "cid": 44994, "name": "Compound_44994", "mw": 242.29 }, { "smiles": "CCCCCCCCCN=C(N)N", "cid": 44996, "name": "Compound_44996", "mw": 185.31 }, { "smiles": "C(CCCCCCCCCN=C(N)N)CCCCCCCCN=C(N)N", "cid": 44998, "name": "Compound_44998", "mw": 368.61 }, { "smiles": "C(CCCCCCCN=C(N)N)CCCCCCN=C(N)N", "cid": 45000, "name": "Compound_45000", "mw": 312.51 }, { "smiles": "C1=CC(=CC=C1N=C(N)N(C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]", "cid": 45001, "name": "Compound_45001", "mw": 422.36 }, { "smiles": "C1CC1NC(=O)C2=CC(=C(C(=C2)Cl)[N+](=O)[O-])Cl", "cid": 45003, "name": "Compound_45003", "mw": 275.09 }, { "smiles": "CC[NH+](CC)CCOC1=CC=CC=C1C(=O)N.[Cl-]", "cid": 45004, "name": "Compound_45004", "mw": 272.78 }, { "smiles": "CCN(CC)CCOC1=CC=CC=C1C(=O)N", "cid": 45005, "name": "Compound_45005", "mw": 236.31 }, { "smiles": "CCN(CC)C(=O)C1=CC=CC=C1OCCO", "cid": 45006, "name": "Compound_45006", "mw": 237.3 }, { "smiles": "CC(C)N(C(C)C)C(=O)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 45007, "name": "Compound_45007", "mw": 295.38 }, { "smiles": "CN(C)C(C1CCCCC1)NC(=O)C2=CC=CC=C2", "cid": 45008, "name": "Compound_45008", "mw": 260.38 }, { "smiles": "CN(C)C(=O)C1=CC=CC=C1OCCO", "cid": 45009, "name": "Compound_45009", "mw": 209.24 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N(CCO)CCO", "cid": 45010, "name": "Compound_45010", "mw": 299.32 }, { "smiles": "COCCN(CCOC)C(=O)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 45011, "name": "Compound_45011", "mw": 327.38 }, { "smiles": "CCCN(CCC)CCOC1=C(C=C(C=C1C(=O)N)Br)C2=CC=CC=C2", "cid": 45012, "name": "Compound_45012", "mw": 419.36 }, { "smiles": "C1=CC(=C(C=C1Br)C(=O)N)OCCO", "cid": 45013, "name": "Compound_45013", "mw": 260.09 }, { "smiles": "C1=CC=C(C=C1)C2=C(C(=CC(=C2)Br)C(=O)NCCO)OCCO", "cid": 45014, "name": "Compound_45014", "mw": 380.24 }, { "smiles": "CNC(=O)C1=C(C=CC(=C1)Br)OCCO", "cid": 45015, "name": "Compound_45015", "mw": 274.11 }, { "smiles": "C1=CC(=C(C=C1Br)C(=O)N)OCCCO", "cid": 45016, "name": "Compound_45016", "mw": 274.11 }, { "smiles": "CNC(=O)C1=CC(=CC(=C1OC)C2=CC=CC=C2)Br", "cid": 45017, "name": "Compound_45017", "mw": 320.19 }, { "smiles": "CCCCOC1=C(C=CC=C1OC)C(=O)NCC[NH+]=C(C)CCC.C(=O)(C(=O)[O-])O", "cid": 45020, "name": "Compound_45020", "mw": 424.49 }, { "smiles": "CCCCOC1=C(C=CC=C1OC)C(=O)NCCN=C(C)CCC", "cid": 45021, "name": "Compound_45021", "mw": 334.46 }, { "smiles": "C1CCC(CC1)NC(=O)C2=CC=CC=C2OCC(CO)O", "cid": 45026, "name": "Compound_45026", "mw": 293.36 }, { "smiles": "C1CC1NC(=O)C2=C(C=CC=C2Cl)Cl", "cid": 45027, "name": "Compound_45027", "mw": 230.09 }, { "smiles": "C1CC1NC(=O)C2=CC(=CC(=C2)Cl)Cl", "cid": 45028, "name": "Compound_45028", "mw": 230.09 }, { "smiles": "C=CCOC1=CC=CC=C1C(=O)NCCO", "cid": 45029, "name": "Compound_45029", "mw": 221.26 }, { "smiles": "C=CCOC1=C(C=CC=C1C(=O)N)C2=CC=CC=C2", "cid": 45030, "name": "Compound_45030", "mw": 253.3 }, { "smiles": "C1=CC=C2C(=C1)NC(=N2)NC(=O)C3=CC=C(C=C3)N", "cid": 45032, "name": "Compound_45032", "mw": 252.28 }, { "smiles": "C1CC1NC(=O)C2=C(C=C(C=C2)Cl)N", "cid": 45033, "name": "Compound_45033", "mw": 210.66 }, { "smiles": "C1CC1NC(=O)C2=CC(=C(C=C2)Cl)N", "cid": 45034, "name": "Compound_45034", "mw": 210.66 }, { "smiles": "C1CC(C1)NC(=O)C2=CC(=C(C(=C2)Cl)N)Cl", "cid": 45035, "name": "Compound_45035", "mw": 259.14 }, { "smiles": "C1CC1NC(=O)C2=CC(=C(C(=C2)Br)N)Br", "cid": 45036, "name": "Compound_45036", "mw": 334.01 }, { "smiles": "C1CC1NC(=O)C2=C(C(=CC(=C2)Cl)Cl)N", "cid": 45037, "name": "Compound_45037", "mw": 245.11 }, { "smiles": "C1CC1NC(=O)C2=C(C(=CC(=C2)Cl)N)Cl", "cid": 45038, "name": "Compound_45038", "mw": 245.11 }, { "smiles": "C1=C(C=C(C(=C1Cl)N)Cl)C(=O)N", "cid": 45039, "name": "Compound_45039", "mw": 205.04 }, { "smiles": "CC(C)(C)NC(=O)C1=CC(=C(C(=C1)Cl)N)Cl", "cid": 45040, "name": "Compound_45040", "mw": 261.15 }, { "smiles": "CCNC(=O)C1=CC(=C(C(=C1)Cl)N)Cl", "cid": 45041, "name": "Compound_45041", "mw": 233.1 }, { "smiles": "CC(C)NC(=O)C1=CC(=C(C(=C1)Cl)N)Cl", "cid": 45042, "name": "Compound_45042", "mw": 247.12 }, { "smiles": "CNC(=O)C1=CC(=C(C(=C1)Cl)N)Cl", "cid": 45043, "name": "Compound_45043", "mw": 219.07 }, { "smiles": "C=CCNC(=O)C1=CC(=C(C(=C1)Cl)N)Cl", "cid": 45044, "name": "Compound_45044", "mw": 245.11 }, { "smiles": "CCCNC(=O)C1=CC(=C(C(=C1)Cl)N)Cl", "cid": 45045, "name": "Compound_45045", "mw": 247.12 }, { "smiles": "C#CCNC(=O)C1=CC(=C(C(=C1)Cl)N)Cl", "cid": 45046, "name": "Compound_45046", "mw": 243.09 }, { "smiles": "CC[NH+](CC)CCNC(=O)C1=CC=C(C=C1)N.OS(=O)(=O)[O-]", "cid": 45047, "name": "Compound_45047", "mw": 333.41 }, { "smiles": "CCC[NH2+]C(C)C(=O)C1=CC=CC=C1.[Cl-]", "cid": 45048, "name": "Compound_45048", "mw": 227.74 }, { "smiles": "CCCNC(C)C(=O)C1=CC=CC=C1", "cid": 45049, "name": "Compound_45049", "mw": 191.27 }, { "smiles": "CC(=O)OC1=C(C=CC=C1C(=O)N)C2=CC=CC=C2", "cid": 45050, "name": "Compound_45050", "mw": 255.27 }, { "smiles": "C=CCOC1=CC=CC=C1C(=O)NC2CCCCC2", "cid": 45051, "name": "Compound_45051", "mw": 259.35 }, { "smiles": "CCN(CC)C(=O)C1=CC=CC=C1OCC=C", "cid": 45052, "name": "Compound_45052", "mw": 233.31 }, { "smiles": "CN(C)C(=O)C1=CC=CC=C1OCC=C", "cid": 45053, "name": "Compound_45053", "mw": 205.26 }, { "smiles": "CCNC(=O)C1=CC=CC=C1OCC=C", "cid": 45054, "name": "Compound_45054", "mw": 205.26 }, { "smiles": "C1=CC=C(C(=C1)C(=O)C[N+](=O)[O-])N", "cid": 45055, "name": "Compound_45055", "mw": 180.16 }, { "smiles": "C[C@@H]1CC[C@@H]([C@H](C1)O)C(C)C", "cid": 45056, "name": "Compound_45056", "mw": 156.27 }, { "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].[Fe+3]", "cid": 45057, "name": "Compound_45057", "mw": 770.64 }, { "smiles": "CCCCOCCOCCOC(=O)C(C)(C)OC1=CC=CC=C1", "cid": 45058, "name": "Compound_45058", "mw": 324.42 }, { "smiles": "CC1=CC(=CC(=C1)OCCOC(=O)COC2=CC(=CC(=C2)C)C)C", "cid": 45059, "name": "Compound_45059", "mw": 328.41 }, { "smiles": "CC(C)NS(=O)(=O)C1=NC2=CC=CC=C2S1", "cid": 45060, "name": "Compound_45060", "mw": 256.35 }, { "smiles": "CCOC(=O)CCCF", "cid": 45062, "name": "Compound_45062", "mw": 134.15 }, { "smiles": "CC(C)OC(=O)CCCF", "cid": 45063, "name": "Compound_45063", "mw": 148.18 }, { "smiles": "COC(=O)C(CCF)O", "cid": 45064, "name": "Compound_45064", "mw": 136.12 }, { "smiles": "C(CF)C(C(=O)OCCCl)O", "cid": 45065, "name": "Compound_45065", "mw": 184.59 }, { "smiles": "CC(=O)NC1=CC=CC=C1OCC(CO)O", "cid": 45068, "name": "Compound_45068", "mw": 225.24 }, { "smiles": "C1CC(CC=C1)COC(=O)CCCCC(=O)OCC2CCC=CC2", "cid": 45071, "name": "Compound_45071", "mw": 334.46 }, { "smiles": "C(CC(=O)O)C(C(C(=O)O)Br)Br", "cid": 45072, "name": "Compound_45072", "mw": 303.93 }, { "smiles": "C(CSCC(C(=O)O)[NH3+])[NH3+].[Cl-].[Cl-]", "cid": 45073, "name": "Compound_45073", "mw": 237.15 }, { "smiles": "C1=CC=C(C=C1)CC(C(=O)O)NC(=O)COC2=C(C=C(C=C2)Cl)Cl", "cid": 45074, "name": "Compound_45074", "mw": 368.22 }, { "smiles": "CN(C)CC(=C)OCC=C", "cid": 45075, "name": "Compound_45075", "mw": 141.21 }, { "smiles": "CN(C)CC=COCC=C", "cid": 45076, "name": "Compound_45076", "mw": 141.21 }, { "smiles": "C=CCN(CCCl)CCCl", "cid": 45077, "name": "Compound_45077", "mw": 182.09 }, { "smiles": "C=C(C[NH+](CCCl)CCCl)Cl.[Cl-]", "cid": 45078, "name": "Compound_45078", "mw": 253.0 }, { "smiles": "C=C(CN(CCCl)CCCl)Cl", "cid": 45079, "name": "Compound_45079", "mw": 216.54 }, { "smiles": "C=CC[NH+](CCCl)CCCl.[Cl-]", "cid": 45080, "name": "Compound_45080", "mw": 218.55 }, { "smiles": "CN(C)CC=CSC1=CC=CC=C1", "cid": 45082, "name": "Compound_45082", "mw": 193.31 }, { "smiles": "CC[N+](C)(CC)CCCC[N+]1(CC2=C(C1)C(=C(C(=C2Cl)Cl)Cl)Cl)C.[I-].[I-]", "cid": 45084, "name": "Compound_45084", "mw": 668.06 }, { "smiles": "CC[N+](C)(CC)CCCCC[N+]1(CC2=C(C1)C(=C(C(=C2Cl)Cl)Cl)Cl)C.[I-].[I-]", "cid": 45086, "name": "Compound_45086", "mw": 682.08 }, { "smiles": "CC1=CC(=CC(=N1)C)C(=O)N=[N+]=[N-]", "cid": 45090, "name": "Compound_45090", "mw": 176.18 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)CC(COC2=CC=CC=C2)O)C3=CC=CC=C3.[Cl-]", "cid": 45092, "name": "Compound_45092", "mw": 419.95 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CC(COC2=CC=CC=C2)O)C3=CC=CC=C3", "cid": 45093, "name": "Compound_45093", "mw": 383.49 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)CC(COC2=CC=CC=C2)O)C3=CC=CC=C3.[O-]P=O", "cid": 45094, "name": "Compound_45094", "mw": 447.47 }, { "smiles": "CCC(C)C(C(=O)O)NC(=O)COC1=C(C=C(C=C1)Cl)Cl", "cid": 45095, "name": "Compound_45095", "mw": 334.2 }, { "smiles": "CC(C)(C1=CC=CO1)[NH3+].OS(=O)(=O)[O-]", "cid": 45096, "name": "Compound_45096", "mw": 223.25 }, { "smiles": "CC(C)(C1=CC=CO1)N", "cid": 45097, "name": "Compound_45097", "mw": 125.17 }, { "smiles": "CC(C)(C1=CC=CS1)[NH3+].OS(=O)(=O)[O-]", "cid": 45098, "name": "Compound_45098", "mw": 239.32 }, { "smiles": "CC(C)(C1=CC=CS1)N", "cid": 45099, "name": "Compound_45099", "mw": 141.24 }, { "smiles": "CC(C)N1CC(NC1C2=CC=CO2)(C)C", "cid": 45100, "name": "Compound_45100", "mw": 208.31 }, { "smiles": "CC(C)C1=C(C=C(C=C1)C2=CC=CC=C2)O", "cid": 45101, "name": "Compound_45101", "mw": 212.29 }, { "smiles": "COC1=C(C=C(C=C1)CC2=NC(=CC3=CC(=C(C=C32)OC)OC)C(=O)O)OC", "cid": 45103, "name": "Compound_45103", "mw": 383.4 }, { "smiles": "CCOC1=C(C=C2C[NH2+]CCC2=C1)OCC.[Cl-]", "cid": 45104, "name": "Compound_45104", "mw": 257.76 }, { "smiles": "CCOC1=C(C=C2CNCCC2=C1)OCC", "cid": 45105, "name": "Compound_45105", "mw": 221.3 }, { "smiles": "C1C[NH2+]CC2=CC(=C(C=C21)O)O.[Cl-]", "cid": 45106, "name": "Compound_45106", "mw": 201.65 }, { "smiles": "COC1=C(C2=C(C[NH2+]CC2)C=C1)OC.[Cl-]", "cid": 45107, "name": "Compound_45107", "mw": 229.71 }, { "smiles": "COC1=C(C2=C(CNCC2)C=C1)OC", "cid": 45108, "name": "Compound_45108", "mw": 193.25 }, { "smiles": "CC(=O)OC1=C(C=C2C([NH+](CCC2=C1)C)CCC3=CC=C(C=C3)Cl)OC(=O)C.C(=O)(C(=O)[O-])O", "cid": 45109, "name": "Compound_45109", "mw": 491.92 }, { "smiles": "CC(=O)OC1=C(C=C2C(N(CCC2=C1)C)CCC3=CC=C(C=C3)Cl)OC(=O)C", "cid": 45110, "name": "Compound_45110", "mw": 401.89 }, { "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)O)O.[Cl-]", "cid": 45111, "name": "Compound_45111", "mw": 354.28 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)O)O", "cid": 45112, "name": "Compound_45112", "mw": 317.82 }, { "smiles": "CCOC1=C(C=CC2=C1CC[NH2+]C2)OC.[Cl-]", "cid": 45113, "name": "Compound_45113", "mw": 243.73 }, { "smiles": "CCOC1=C(C=CC2=C1CCNC2)OC", "cid": 45114, "name": "Compound_45114", "mw": 207.27 }, { "smiles": "CCOC1=CC2=C(C[NH2+]CC2)C=C1.[Cl-]", "cid": 45115, "name": "Compound_45115", "mw": 213.71 }, { "smiles": "CCOC1=CC2=C(CNCC2)C=C1", "cid": 45116, "name": "Compound_45116", "mw": 177.25 }, { "smiles": "C1C[NH2+]CC2=C1C=C(C=C2)O.[Cl-]", "cid": 45117, "name": "Compound_45117", "mw": 185.65 }, { "smiles": "CCOC1=C(C=C2CC[NH2+]CC2=C1)OC.[Cl-]", "cid": 45118, "name": "Compound_45118", "mw": 243.73 }, { "smiles": "CCOC1=C(C=C2CCNCC2=C1)OC", "cid": 45119, "name": "Compound_45119", "mw": 207.27 }, { "smiles": "CCCCCCCC(CCCCCCC)C(=O)OCC", "cid": 45120, "name": "Compound_45120", "mw": 284.48 }, { "smiles": "CC(C[NH+](C)C)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC(=O)C.[Cl-]", "cid": 45121, "name": "Compound_45121", "mw": 347.89 }, { "smiles": "CC(CN(C)C)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC(=O)C", "cid": 45122, "name": "Compound_45122", "mw": 311.43 }, { "smiles": "CC[NH+](CC)CCOC(=O)C(C1=CC=CC2=CC=CC=C21)C3=CC=CC4=CC=CC=C43.[Cl-]", "cid": 45123, "name": "Compound_45123", "mw": 448.01 }, { "smiles": "CCN(CC)CCOC(=O)C(C1=CC=CC2=CC=CC=C21)C3=CC=CC4=CC=CC=C43", "cid": 45124, "name": "Compound_45124", "mw": 411.55 }, { "smiles": "CC[NH+](CC)CCOC(=O)C(C1=CC2=CC=CC=C2C=C1)C3=CC4=CC=CC=C4C=C3.[Cl-]", "cid": 45125, "name": "Compound_45125", "mw": 448.01 }, { "smiles": "CCN(CC)CCOC(=O)C(C1=CC2=CC=CC=C2C=C1)C3=CC4=CC=CC=C4C=C3", "cid": 45126, "name": "Compound_45126", "mw": 411.55 }, { "smiles": "C1C(C(=O)C=CC1=O)SCC(=O)O", "cid": 45127, "name": "Compound_45127", "mw": 200.21 }, { "smiles": "CCCC[NH+]1CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 45128, "name": "Compound_45128", "mw": 387.95 }, { "smiles": "CCCCN1CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 45129, "name": "Compound_45129", "mw": 351.49 }, { "smiles": "CC1CCCCN1CCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 45130, "name": "Compound_45130", "mw": 351.49 }, { "smiles": "CC1CC(CC([NH+]1C)C)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 45131, "name": "Compound_45131", "mw": 373.92 }, { "smiles": "CC1CC(CC(N1C)C)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 45132, "name": "Compound_45132", "mw": 337.46 }, { "smiles": "C(C(=O)[O-])F.C(C(=O)[O-])F.C(C(=O)[O-])F.[Al+3]", "cid": 45133, "name": "Compound_45133", "mw": 258.08 }, { "smiles": "C(C(=O)[O-])F.C(C(=O)[O-])F.[Ca+2]", "cid": 45134, "name": "Compound_45134", "mw": 194.15 }, { "smiles": "CCCC(CC)COC(=O)CF", "cid": 45135, "name": "Compound_45135", "mw": 176.23 }, { "smiles": "C(C(=O)[O-])F.C(C(=O)[O-])F.[Mg+2]", "cid": 45136, "name": "Compound_45136", "mw": 178.37 }, { "smiles": "C(C(=O)[O-])F.C(C(=O)[O-])F.[Hg+2]", "cid": 45137, "name": "Compound_45137", "mw": 354.66 }, { "smiles": "C(C(=O)[O-])F.[Tl+]", "cid": 45138, "name": "Compound_45138", "mw": 281.42 }, { "smiles": "C[NH+](C)CCOC(=O)CC1=CNC2=CC=CC=C21.[Cl-]", "cid": 45140, "name": "Compound_45140", "mw": 282.77 }, { "smiles": "CN(C)CCOC(=O)CC1=CNC2=CC=CC=C21", "cid": 45141, "name": "Compound_45141", "mw": 246.31 }, { "smiles": "C(COC(=O)CI)O", "cid": 45142, "name": "Compound_45142", "mw": 230.0 }, { "smiles": "C1=CN=CC=C1C(=O)NC(C(=O)O)SC(=N)N", "cid": 45143, "name": "Compound_45143", "mw": 254.27 }, { "smiles": "C(CCl)OC(=O)CS", "cid": 45144, "name": "Compound_45144", "mw": 154.62 }, { "smiles": "CCCSP(=S)(C)SCC(=O)OCC", "cid": 45145, "name": "Compound_45145", "mw": 272.4 }, { "smiles": "CC1=CC=C(C=C1)COC(=O)CS", "cid": 45146, "name": "Compound_45146", "mw": 196.27 }, { "smiles": "CNC(=O)C1=C(C=CC=C1OCC(=O)O)C2=CC=CC=C2", "cid": 45148, "name": "Compound_45148", "mw": 285.3 }, { "smiles": "C[NH+](C)CCOC(=O)COC1=CC=CC2=CC=CC=C21.[Cl-]", "cid": 45149, "name": "Compound_45149", "mw": 309.79 }, { "smiles": "CN(C)CCOC(=O)COC1=CC=CC2=CC=CC=C21", "cid": 45150, "name": "Compound_45150", "mw": 273.33 }, { "smiles": "C[NH+](C)CCOC(=O)COC1=CC2=CC=CC=C2C=C1.[Cl-]", "cid": 45151, "name": "Compound_45151", "mw": 309.79 }, { "smiles": "CN(C)CCOC(=O)COC1=CC2=CC=CC=C2C=C1", "cid": 45152, "name": "Compound_45152", "mw": 273.33 }, { "smiles": "C[NH+](C)CCOC(=O)COC1=CC=CC=C1.[Cl-]", "cid": 45153, "name": "Compound_45153", "mw": 259.73 }, { "smiles": "CN(C)CCOC(=O)COC1=CC=CC=C1", "cid": 45154, "name": "Compound_45154", "mw": 223.27 }, { "smiles": "CC1CCCCN1CCCOC(=O)COC2=CC=CC=C2", "cid": 45155, "name": "Compound_45155", "mw": 291.39 }, { "smiles": "CC1CCCCN1CCCOC(=O)CC2=CC=CC=C2", "cid": 45156, "name": "Compound_45156", "mw": 275.39 }, { "smiles": "CC1=CC=CC=C1CNC(C2=CC=CC=C2)C(=O)O", "cid": 45157, "name": "Compound_45157", "mw": 255.32 }, { "smiles": "CCCCOC(=O)C[Se]C#N", "cid": 45158, "name": "Compound_45158", "mw": 220.13 }, { "smiles": "C(C(=O)O)[Se]C#N", "cid": 45160, "name": "Compound_45160", "mw": 164.02 }, { "smiles": "C1C2CC(C1C=C2)COC(=O)CSC#N", "cid": 45161, "name": "Compound_45161", "mw": 223.3 }, { "smiles": "C(C(=O)O)SC#N", "cid": 45163, "name": "Compound_45163", "mw": 117.13 }, { "smiles": "CCC1=CC=CC=C1SC(=O)C", "cid": 45164, "name": "Compound_45164", "mw": 180.27 }, { "smiles": "CCCCC=[NH+]CCNC(=O)C1=C(C(=CC=C1)OC)OCC.C(=O)(C(=O)[O-])O", "cid": 45165, "name": "Compound_45165", "mw": 396.44 }, { "smiles": "CCCCC=NCCNC(=O)C1=C(C(=CC=C1)OC)OCC", "cid": 45166, "name": "Compound_45166", "mw": 306.41 }, { "smiles": "C1=CC=C(C(=C1)C(=O)N)OCCO", "cid": 45167, "name": "Compound_45167", "mw": 181.19 }, { "smiles": "CNC(=O)C1=C(C=C(C=C1)C2=CC=CC=C2)OCCO", "cid": 45168, "name": "Compound_45168", "mw": 271.32 }, { "smiles": "CNC(=O)C1=C(C=CC(=C1)C2=CC=CC=C2)OCCO", "cid": 45169, "name": "Compound_45169", "mw": 271.32 }, { "smiles": "C1=CC=C(C=C1)C2=C(C(=CC=C2)C(=O)N)OCCO", "cid": 45170, "name": "Compound_45170", "mw": 257.29 }, { "smiles": "CNC(=O)C1=CC=CC(=C1OC)C2=CC=CC=C2", "cid": 45171, "name": "Compound_45171", "mw": 241.29 }, { "smiles": "CCCCC=[NH+]CCNC(=O)C1=C(C(=CC=C1)OC)OCCC.C(=O)(C(=O)[O-])O", "cid": 45172, "name": "Compound_45172", "mw": 410.47 }, { "smiles": "CCCCC=NCCNC(=O)C1=C(C(=CC=C1)OC)OCCC", "cid": 45173, "name": "Compound_45173", "mw": 320.43 }, { "smiles": "COC1=C(C=CC=C1C(=O)N)C2=CC=CC=C2", "cid": 45174, "name": "Compound_45174", "mw": 227.26 }, { "smiles": "C1=CC=C(C=C1)C(=O)NSC2=CC=CC=C2SNC(=O)C3=CC=CC=C3", "cid": 45175, "name": "Compound_45175", "mw": 380.49 }, { "smiles": "C1CC[NH+](CC1)CCC(C2=CC=CC=C2)NC(=O)C3=CC=CC=C3.[Cl-]", "cid": 45176, "name": "Compound_45176", "mw": 358.91 }, { "smiles": "C1CCN(CC1)CCC(C2=CC=CC=C2)NC(=O)C3=CC=CC=C3", "cid": 45177, "name": "Compound_45177", "mw": 322.45 }, { "smiles": "C(CCCCCCCCC[NH3+])CCCCCCCC[NH3+].[Cl-].[Cl-]", "cid": 45178, "name": "Compound_45178", "mw": 357.45 }, { "smiles": "C(CCCCCCCCCN)CCCCCCCCN", "cid": 45179, "name": "Compound_45179", "mw": 284.53 }, { "smiles": "C(CCCC(=N)N)CCCC(=N)N", "cid": 45181, "name": "Compound_45181", "mw": 184.29 }, { "smiles": "CCCCCCCCC(=O)OC(=O)C(C)OCC=C", "cid": 45182, "name": "Compound_45182", "mw": 270.37 }, { "smiles": "CCCCCCC(C(C)([N+](=O)[O-])Cl)O", "cid": 45183, "name": "Compound_45183", "mw": 223.7 }, { "smiles": "CC1(CC2CCC1C2)NC", "cid": 45186, "name": "Compound_45186", "mw": 139.24 }, { "smiles": "CC1C2CCC(C2)C1(C)N", "cid": 45187, "name": "Compound_45187", "mw": 139.24 }, { "smiles": "CCC1(CC2CCC1C2)NC", "cid": 45188, "name": "Compound_45188", "mw": 153.27 }, { "smiles": "CCCCCCCCC1C(O1)CCCCCCCC(=O)OCC2(C(O2)CCC)CC", "cid": 45190, "name": "Compound_45190", "mw": 424.67 }, { "smiles": "CCCCCCCCCCCCCCCCCC1=NCC[NH2+]1.[Cl-]", "cid": 45192, "name": "Compound_45192", "mw": 345.01 }, { "smiles": "C1=CC(=CC=C1CC(C[Hg])O)OCC(=O)O", "cid": 45194, "name": "Compound_45194", "mw": 409.81 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)N.COCCOC(CNC(=O)C1=CC=CC=C1OCC(=O)[O-])C[Hg].O", "cid": 45195, "name": "Compound_45195", "mw": 765.25 }, { "smiles": "COCCOC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg]", "cid": 45196, "name": "Compound_45196", "mw": 510.92 }, { "smiles": "CN(CCSC(=N)N)CCSC(=N)N", "cid": 45199, "name": "Compound_45199", "mw": 235.38 }, { "smiles": "C[NH+](CCSCCCl)CCSCCCl.[Cl-]", "cid": 45200, "name": "Compound_45200", "mw": 312.76 }, { "smiles": "CN(CCSCCCl)CCSCCCl", "cid": 45201, "name": "Compound_45201", "mw": 276.3 }, { "smiles": "CN(CCSSC#N)CCSSC#N", "cid": 45202, "name": "Compound_45202", "mw": 265.45 }, { "smiles": "CC[NH+](CCCl)CCCl.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 45203, "name": "Compound_45203", "mw": 399.19 }, { "smiles": "C(CCl)[NH+](CCCl)N=O.[Cl-]", "cid": 45204, "name": "Compound_45204", "mw": 207.49 }, { "smiles": "C(CCl)N(CCCl)N=O", "cid": 45205, "name": "Compound_45205", "mw": 171.03 }, { "smiles": "C1COCC[NH+]1CC[NH2+]CCOC(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Cl-]", "cid": 45206, "name": "Compound_45206", "mw": 413.39 }, { "smiles": "C1COCCN1CCNCCOC(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 45207, "name": "Compound_45207", "mw": 340.47 }, { "smiles": "C(CCl)N(CCCl)Cl", "cid": 45208, "name": "Compound_45208", "mw": 176.47 }, { "smiles": "C1C2=CC=CC=C2C(=CCC[NH3+])C3=CC=CC=C3O1.[Cl-]", "cid": 45209, "name": "Compound_45209", "mw": 287.79 }, { "smiles": "CC1=CC=C(C=C1)C[NH+](CCCl)CC2=CC=C(C=C2)C.[Cl-]", "cid": 45210, "name": "Compound_45210", "mw": 324.29 }, { "smiles": "CC1=CC=C(C=C1)CN(CCCl)CC2=CC=C(C=C2)C", "cid": 45211, "name": "Compound_45211", "mw": 287.83 }, { "smiles": "CC(C)(C[NH+](CC1=CC=CC=C1)CC2=CC=CC=C2)Cl.[Cl-]", "cid": 45212, "name": "Compound_45212", "mw": 324.29 }, { "smiles": "CC(C)(CN(CC1=CC=CC=C1)CC2=CC=CC=C2)Cl", "cid": 45213, "name": "Compound_45213", "mw": 287.83 }, { "smiles": "C1=CC=C(C=C1)C[NH2+]CC2=C(C=C(C=C2)Cl)Cl.[Cl-]", "cid": 45214, "name": "Compound_45214", "mw": 302.63 }, { "smiles": "C1=CC=C(C=C1)CNCC2=C(C=C(C=C2)Cl)Cl", "cid": 45215, "name": "Compound_45215", "mw": 266.17 }, { "smiles": "C1=CC=C(C=C1)C[NH2+]CC2=CC(=C(C=C2)Cl)Cl.[Cl-]", "cid": 45216, "name": "Compound_45216", "mw": 302.63 }, { "smiles": "C1=CC=C(C=C1)CNCC2=CC(=C(C=C2)Cl)Cl", "cid": 45217, "name": "Compound_45217", "mw": 266.17 }, { "smiles": "CC[NH+](CC)CCN(CC1=CC=CC=C1)CC2=CC=CC=C2.[Cl-]", "cid": 45218, "name": "Compound_45218", "mw": 332.92 }, { "smiles": "CCN(CC)CCN(CC1=CC=CC=C1)CC2=CC=CC=C2", "cid": 45219, "name": "Compound_45219", "mw": 296.46 }, { "smiles": "C[NH2+]CCCN1C2=CC=CC=C2C(=O)NC3=CC=CC=C31.[Cl-]", "cid": 45220, "name": "Compound_45220", "mw": 317.82 }, { "smiles": "CNCCCN1C2=CC=CC=C2C(=O)NC3=CC=CC=C31", "cid": 45221, "name": "Compound_45221", "mw": 281.36 }, { "smiles": "CC[NH+](CC)CC(=O)C1=CC2=C(C=C1)OC3=CC=CC=C32.[Cl-]", "cid": 45222, "name": "Compound_45222", "mw": 317.82 }, { "smiles": "CCN(CC)CC(=O)C1=CC2=C(C=C1)OC3=CC=CC=C32", "cid": 45223, "name": "Compound_45223", "mw": 281.36 }, { "smiles": "C[NH+](C)CC(=O)C1=CC2=C(C=C1)OC3=CC=CC=C32.[Cl-]", "cid": 45224, "name": "Compound_45224", "mw": 289.76 }, { "smiles": "CN(C)CC(=O)C1=CC2=C(C=C1)OC3=CC=CC=C32", "cid": 45225, "name": "Compound_45225", "mw": 253.3 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)Br", "cid": 45227, "name": "Compound_45227", "mw": 340.26 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C", "cid": 45230, "name": "Compound_45230", "mw": 333.47 }, { "smiles": "CCC(C)OC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C", "cid": 45231, "name": "Compound_45231", "mw": 333.47 }, { "smiles": "C[NH+]1CC[C@@H]2CCCC([C@@H]2C1)OC(=O)C3=CC=CC=C3.[Cl-]", "cid": 45232, "name": "Compound_45232", "mw": 309.84 }, { "smiles": "CN1CC[C@@H]2CCCC([C@@H]2C1)OC(=O)C3=CC=CC=C3", "cid": 45233, "name": "Compound_45233", "mw": 273.38 }, { "smiles": "CCC(C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3.[Cl-]", "cid": 45234, "name": "Compound_45234", "mw": 452.04 }, { "smiles": "CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3", "cid": 45235, "name": "Compound_45235", "mw": 415.58 }, { "smiles": "CCC(C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[NH+](C)C)OC(=O)C3=CC=CC=C3.[Cl-]", "cid": 45236, "name": "Compound_45236", "mw": 452.04 }, { "smiles": "CCC(C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C)OC(=O)C3=CC=CC=C3", "cid": 45237, "name": "Compound_45237", "mw": 415.58 }, { "smiles": "CC1CCN(CC1)CC(C)C(C)OC(=O)C2=CC=CC=C2", "cid": 45238, "name": "Compound_45238", "mw": 289.42 }, { "smiles": "CC1CCN(CC1)CC(C)(C)COC(=O)C2=CC=CC=C2", "cid": 45239, "name": "Compound_45239", "mw": 289.42 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C", "cid": 45240, "name": "Compound_45240", "mw": 305.42 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC(=C(C=C1)F)I.[Cl-]", "cid": 45241, "name": "Compound_45241", "mw": 401.65 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC(=C(C=C1)F)I", "cid": 45242, "name": "Compound_45242", "mw": 365.19 }, { "smiles": "C1COCC[NH+]1CCCOC(=O)C2=CC(=C(C=C2)F)I.[Cl-]", "cid": 45243, "name": "Compound_45243", "mw": 429.66 }, { "smiles": "C1COCCN1CCCOC(=O)C2=CC(=C(C=C2)F)I", "cid": 45244, "name": "Compound_45244", "mw": 393.2 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C", "cid": 45245, "name": "Compound_45245", "mw": 361.53 }, { "smiles": "CCCCCCC1CCCCN1CCCOC(=O)C2=CC=CC=C2", "cid": 45246, "name": "Compound_45246", "mw": 331.5 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC(=CC=C2)O", "cid": 45247, "name": "Compound_45247", "mw": 277.36 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=CC=C2O", "cid": 45248, "name": "Compound_45248", "mw": 277.36 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)O", "cid": 45249, "name": "Compound_45249", "mw": 277.36 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=CC=C2I", "cid": 45250, "name": "Compound_45250", "mw": 387.26 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)I", "cid": 45251, "name": "Compound_45251", "mw": 387.26 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OCC(C)C", "cid": 45252, "name": "Compound_45252", "mw": 333.47 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)CCC(C)C", "cid": 45253, "name": "Compound_45253", "mw": 331.5 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OC(C)C", "cid": 45254, "name": "Compound_45254", "mw": 319.45 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)C(C)C", "cid": 45255, "name": "Compound_45255", "mw": 303.45 }, { "smiles": "CC(C)C1CCCCN1CCCOC(=O)C2=CC=CC=C2", "cid": 45256, "name": "Compound_45256", "mw": 289.42 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OC", "cid": 45257, "name": "Compound_45257", "mw": 291.39 }, { "smiles": "C(CCl)OC(=O)C=C(C(=O)OCCCl)Cl", "cid": 45258, "name": "Compound_45258", "mw": 275.51 }, { "smiles": "C(C(=O)OCF)C(=O)OCF", "cid": 45260, "name": "Compound_45260", "mw": 168.09 }, { "smiles": "CCC(C)OC(=O)C(CC)(CC)C(=O)OCC", "cid": 45261, "name": "Compound_45261", "mw": 244.33 }, { "smiles": "CCOCC=C(C#N)C#N", "cid": 45262, "name": "Compound_45262", "mw": 136.15 }, { "smiles": "CCOCCC=C(C#N)C#N", "cid": 45263, "name": "Compound_45263", "mw": 150.18 }, { "smiles": "CCN1CCCC(C1)OC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O", "cid": 45264, "name": "Compound_45264", "mw": 345.48 }, { "smiles": "C1=CC(=CC=C1C(C(=O)O)O)N(CCCl)CCCl", "cid": 45266, "name": "Compound_45266", "mw": 292.16 }, { "smiles": "C1CC[NH2+]CC1.C1=CC(=CC=C1C(C(=O)[O-])O)N(CCCl)CCCl", "cid": 45267, "name": "Compound_45267", "mw": 377.31 }, { "smiles": "CCCC(C1=CC=CC=C1)(C(=O)OC2CCCN(C2)CC)O", "cid": 45268, "name": "Compound_45268", "mw": 305.42 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=CC(=C1C)C)C.[Cl-]", "cid": 45269, "name": "Compound_45269", "mw": 284.83 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=CC(=C1C)C)C", "cid": 45270, "name": "Compound_45270", "mw": 248.37 }, { "smiles": "C[NH+](C)CC1=CC(=C(C=C1)OC(=O)N(C)C)OC(=O)N(C)C.[Cl-]", "cid": 45271, "name": "Compound_45271", "mw": 345.83 }, { "smiles": "CN(C)CC1=CC(=C(C=C1)OC(=O)N(C)C)OC(=O)N(C)C", "cid": 45272, "name": "Compound_45272", "mw": 309.37 }, { "smiles": "CC1=CC(=C(C=C1)NC(=O)C[NH+](C)C)C.[Cl-]", "cid": 45273, "name": "Compound_45273", "mw": 242.75 }, { "smiles": "CC1=CC(=C(C=C1)NC(=O)CN(C)C)C", "cid": 45274, "name": "Compound_45274", "mw": 206.29 }, { "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)C[NH+](C)C)C.[Cl-]", "cid": 45275, "name": "Compound_45275", "mw": 256.78 }, { "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)CN(C)C)C", "cid": 45276, "name": "Compound_45276", "mw": 220.32 }, { "smiles": "CC1=CC(=C(C=C1C)NC(=O)C[NH+](C)C)C.[Cl-]", "cid": 45277, "name": "Compound_45277", "mw": 256.78 }, { "smiles": "CC1=CC(=C(C=C1C)NC(=O)CN(C)C)C", "cid": 45278, "name": "Compound_45278", "mw": 220.32 }, { "smiles": "CN(C)NCCSCCSCCSCCSCCSCCSCCSCCSCCSCCS", "cid": 45279, "name": "Compound_45279", "mw": 661.31 }, { "smiles": "CC1CCCCC12OCC(O2)OC", "cid": 45280, "name": "Compound_45280", "mw": 186.25 }, { "smiles": "CC1CCCC2(C1)OCC(O2)OC", "cid": 45281, "name": "Compound_45281", "mw": 186.25 }, { "smiles": "CC1CCC2(CC1)OCC(O2)OC", "cid": 45282, "name": "Compound_45282", "mw": 186.25 }, { "smiles": "CC1CCCC12OCC(O2)CO", "cid": 45283, "name": "Compound_45283", "mw": 172.22 }, { "smiles": "C1CC(OC1)CCC2CCC3(O2)CCCO3", "cid": 45284, "name": "Compound_45284", "mw": 226.32 }, { "smiles": "CCCCCCCCCC1(OCC(O1)COC(=O)N)C", "cid": 45285, "name": "Compound_45285", "mw": 287.4 }, { "smiles": "CCCCCC1(OCC(O1)COC(=O)C)C", "cid": 45286, "name": "Compound_45286", "mw": 230.3 }, { "smiles": "CN(C)CCOC1C2=C(CCC3=C1C=C(C=C3)OC)N=CC=C2", "cid": 45288, "name": "Compound_45288", "mw": 312.41 }, { "smiles": "CC[NH+](CC)CCC1(C2=CC=CC=C2OC1=O)C3CCCCC3.[Cl-]", "cid": 45289, "name": "Compound_45289", "mw": 351.92 }, { "smiles": "CCN(CC)CCC1(C2=CC=CC=C2OC1=O)C3CCCCC3", "cid": 45290, "name": "Compound_45290", "mw": 315.46 }, { "smiles": "CCCC[NH+](CCCC)CCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3.[Cl-]", "cid": 45291, "name": "Compound_45291", "mw": 401.98 }, { "smiles": "CCCCN(CCCC)CCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3", "cid": 45292, "name": "Compound_45292", "mw": 365.52 }, { "smiles": "CCCC[NH+](CCCC)CCCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3.[Cl-]", "cid": 45293, "name": "Compound_45293", "mw": 416.01 }, { "smiles": "CCCCN(CCCC)CCCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3", "cid": 45294, "name": "Compound_45294", "mw": 379.54 }, { "smiles": "CC[NH+](CC)CCC1(C2=C(C=CC(=C2)C)OC1=O)C3=CC=CC=C3.[Cl-]", "cid": 45295, "name": "Compound_45295", "mw": 359.9 }, { "smiles": "CCN(CC)CCC1(C2=C(C=CC(=C2)C)OC1=O)C3=CC=CC=C3", "cid": 45296, "name": "Compound_45296", "mw": 323.44 }, { "smiles": "CC[NH+](CC)CC(C)C1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3.[Cl-]", "cid": 45297, "name": "Compound_45297", "mw": 359.9 }, { "smiles": "CCN(CC)CC(C)C1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3", "cid": 45298, "name": "Compound_45298", "mw": 323.44 }, { "smiles": "CC[NH+](CC)C(C)CC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3.[Cl-]", "cid": 45299, "name": "Compound_45299", "mw": 359.9 }, { "smiles": "CCN(CC)C(C)CC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3", "cid": 45300, "name": "Compound_45300", "mw": 323.44 }, { "smiles": "CC[NH+](CC)CCCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3.[Cl-]", "cid": 45301, "name": "Compound_45301", "mw": 359.9 }, { "smiles": "CCN(CC)CCCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3", "cid": 45302, "name": "Compound_45302", "mw": 323.44 }, { "smiles": "CC[NH+](CC)CCCCCCCCCCCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3.[Cl-]", "cid": 45303, "name": "Compound_45303", "mw": 472.11 }, { "smiles": "CCN(CC)CCCCCCCCCCCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3", "cid": 45304, "name": "Compound_45304", "mw": 435.65 }, { "smiles": "C[NH+](C)CCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3.[Cl-]", "cid": 45305, "name": "Compound_45305", "mw": 317.82 }, { "smiles": "CN(C)CCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3", "cid": 45306, "name": "Compound_45306", "mw": 281.35 }, { "smiles": "C1COCC[NH+]1CCC2(C3=CC=CC=C3OC2=O)C4=CC=CC=C4.[Cl-]", "cid": 45307, "name": "Compound_45307", "mw": 359.85 }, { "smiles": "C1COCCN1CCC2(C3=CC=CC=C3OC2=O)C4=CC=CC=C4", "cid": 45308, "name": "Compound_45308", "mw": 323.39 }, { "smiles": "C1COCC[NH+]1CCCC2(C3=CC=CC=C3OC2=O)C4=CC=CC=C4.[Cl-]", "cid": 45309, "name": "Compound_45309", "mw": 373.88 }, { "smiles": "C1COCCN1CCCC2(C3=CC=CC=C3OC2=O)C4=CC=CC=C4", "cid": 45310, "name": "Compound_45310", "mw": 337.42 }, { "smiles": "C1CC[NH+](CC1)CCC2(C3=CC=CC=C3OC2=O)C4=CC=CC=C4.[Cl-]", "cid": 45311, "name": "Compound_45311", "mw": 357.88 }, { "smiles": "C1CCN(CC1)CCC2(C3=CC=CC=C3OC2=O)C4=CC=CC=C4", "cid": 45312, "name": "Compound_45312", "mw": 321.42 }, { "smiles": "CCNC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C", "cid": 45313, "name": "Compound_45313", "mw": 412.49 }, { "smiles": "CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NC)OC)OC)OC", "cid": 45314, "name": "Compound_45314", "mw": 398.46 }, { "smiles": "CCNC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)N", "cid": 45315, "name": "Compound_45315", "mw": 370.45 }, { "smiles": "CNC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)N", "cid": 45316, "name": "Compound_45316", "mw": 356.42 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OCC=C", "cid": 45317, "name": "Compound_45317", "mw": 317.43 }, { "smiles": "CCCCN(CCCC)CCOCCCOC(=O)C1=CC=C(C=C1)N", "cid": 45318, "name": "Compound_45318", "mw": 350.5 }, { "smiles": "CCN(CC)CCOCCCOC(=O)C1=CC=C(C=C1)N", "cid": 45319, "name": "Compound_45319", "mw": 294.39 }, { "smiles": "CN(C)CCOCCCOC(=O)C1=CC=C(C=C1)N", "cid": 45320, "name": "Compound_45320", "mw": 266.34 }, { "smiles": "CCCN(CCC)CCOCCCOC(=O)C1=CC=C(C=C1)N", "cid": 45321, "name": "Compound_45321", "mw": 322.45 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C=C(C=C1)N)C.[Cl-]", "cid": 45322, "name": "Compound_45322", "mw": 286.8 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)C", "cid": 45323, "name": "Compound_45323", "mw": 250.34 }, { "smiles": "CCCCN(CCCC)CCCOC(=S)C1=CC=C(C=C1)N", "cid": 45324, "name": "Compound_45324", "mw": 322.52 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3", "cid": 45325, "name": "Compound_45325", "mw": 367.49 }, { "smiles": "CC1=CC=CC=C1OCCC(CCOC2=CC=CC=C2C)C[NH3+].[Cl-]", "cid": 45326, "name": "Compound_45326", "mw": 349.9 }, { "smiles": "CC1=CC=CC=C1OCCC(CCOC2=CC=CC=C2C)CN", "cid": 45327, "name": "Compound_45327", "mw": 313.44 }, { "smiles": "C1CCN(C1)[NH2+]CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Br.[Cl-]", "cid": 45328, "name": "Compound_45328", "mw": 411.77 }, { "smiles": "C1CCN(C1)NCCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Br", "cid": 45329, "name": "Compound_45329", "mw": 375.31 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=C(C=C2)Br)OCC[NH+](C)C.[Cl-]", "cid": 45330, "name": "Compound_45330", "mw": 384.75 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=C(C=C2)Br)OCCN(C)C", "cid": 45331, "name": "Compound_45331", "mw": 348.28 }, { "smiles": "COC1=CC=CC=C1OCC[NH+](CCOC2=CC=CC=C2OC)CCCl.[Cl-]", "cid": 45332, "name": "Compound_45332", "mw": 416.35 }, { "smiles": "COC1=CC=CC=C1OCCN(CCOC2=CC=CC=C2OC)CCCl", "cid": 45333, "name": "Compound_45333", "mw": 379.88 }, { "smiles": "CC1=CC=C(C=C1)OCC[NH+](CCOC2=CC=C(C=C2)C)CCCl.[Cl-]", "cid": 45334, "name": "Compound_45334", "mw": 384.35 }, { "smiles": "CC1=CC=C(C=C1)OCCN(CCOC2=CC=C(C=C2)C)CCCl", "cid": 45335, "name": "Compound_45335", "mw": 347.89 }, { "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC(=CC=C2)Cl.[Cl-]", "cid": 45336, "name": "Compound_45336", "mw": 326.27 }, { "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC(=CC=C2)Cl", "cid": 45337, "name": "Compound_45337", "mw": 289.81 }, { "smiles": "CC[NH+](CCOC1=CC=CC=C1C(C)C)CCCl.[Cl-]", "cid": 45338, "name": "Compound_45338", "mw": 306.28 }, { "smiles": "CCN(CCOC1=CC=CC=C1C(C)C)CCCl", "cid": 45339, "name": "Compound_45339", "mw": 269.82 }, { "smiles": "CCC1=CC(=CC=C1)OCC[NH+](CC)CCCl.[Cl-]", "cid": 45340, "name": "Compound_45340", "mw": 292.25 }, { "smiles": "CCC1=CC(=CC=C1)OCCN(CC)CCCl", "cid": 45341, "name": "Compound_45341", "mw": 255.79 }, { "smiles": "CC[NH+](CCOC1=CC=CC=C1OC)CCCl.[Cl-]", "cid": 45342, "name": "Compound_45342", "mw": 294.22 }, { "smiles": "CCN(CCOC1=CC=CC=C1OC)CCCl", "cid": 45343, "name": "Compound_45343", "mw": 257.76 }, { "smiles": "CC[NH+](CCOC1=C(C=C(C=C1)CC=C)OC)CCCl.[Cl-]", "cid": 45344, "name": "Compound_45344", "mw": 334.29 }, { "smiles": "CCN(CCOC1=C(C=C(C=C1)CC=C)OC)CCCl", "cid": 45345, "name": "Compound_45345", "mw": 297.83 }, { "smiles": "CC[NH+](CCOCCOC1=CC=CC=C1C)CCCl.[Cl-]", "cid": 45346, "name": "Compound_45346", "mw": 322.28 }, { "smiles": "CCN(CCOCCOC1=CC=CC=C1C)CCCl", "cid": 45347, "name": "Compound_45347", "mw": 285.81 }, { "smiles": "CC[NH+](CCOC1=CC=C(C=C1)C)CCCl.[Cl-]", "cid": 45348, "name": "Compound_45348", "mw": 278.22 }, { "smiles": "CCN(CCOC1=CC=C(C=C1)C)CCCl", "cid": 45349, "name": "Compound_45349", "mw": 241.76 }, { "smiles": "CC[NH+](CCOC1=CC=CC2=CC=CC=C21)CCCl.[Cl-]", "cid": 45350, "name": "Compound_45350", "mw": 314.26 }, { "smiles": "CCN(CCOC1=CC=CC2=CC=CC=C21)CCCl", "cid": 45351, "name": "Compound_45351", "mw": 277.79 }, { "smiles": "CC[NH+](CCOC1=CC2=CC=CC=C2C=C1)CCCl.[Cl-]", "cid": 45352, "name": "Compound_45352", "mw": 314.26 }, { "smiles": "CCN(CCOC1=CC2=CC=CC=C2C=C1)CCCl", "cid": 45353, "name": "Compound_45353", "mw": 277.79 }, { "smiles": "CCCCCC1=CC=CC=C1OCC[NH+](CC)CCCl.[Cl-]", "cid": 45354, "name": "Compound_45354", "mw": 334.33 }, { "smiles": "CCCCCC1=CC=CC=C1OCCN(CC)CCCl", "cid": 45355, "name": "Compound_45355", "mw": 297.87 }, { "smiles": "CC[NH+](CCOC1=CC(=C(C=C1)C)C)CCCl.[Cl-]", "cid": 45356, "name": "Compound_45356", "mw": 292.25 }, { "smiles": "CCN(CCOC1=CC(=C(C=C1)C)C)CCCl", "cid": 45357, "name": "Compound_45357", "mw": 255.79 }, { "smiles": "CC1=CC=CC=C1SCC[NH2+]CCCl.[Cl-]", "cid": 45358, "name": "Compound_45358", "mw": 266.24 }, { "smiles": "CC1=CC=CC=C1SCCNCCCl", "cid": 45359, "name": "Compound_45359", "mw": 229.78 }, { "smiles": "CCN(CC)CCSC1=CC=CC=C1Cl", "cid": 45360, "name": "Compound_45360", "mw": 243.8 }, { "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)C3CCCCC3.[Cl-]", "cid": 45361, "name": "Compound_45361", "mw": 373.97 }, { "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)C3CCCCC3", "cid": 45362, "name": "Compound_45362", "mw": 337.51 }, { "smiles": "C[NH+](C)CCOC(C1=CC=C(C=C1)Cl)C2=CC(=CC=C2)Cl.[Cl-]", "cid": 45363, "name": "Compound_45363", "mw": 360.71 }, { "smiles": "CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC(=CC=C2)Cl", "cid": 45364, "name": "Compound_45364", "mw": 324.25 }, { "smiles": "C[NH+](C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=C2Cl.[Cl-]", "cid": 45365, "name": "Compound_45365", "mw": 360.71 }, { "smiles": "CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=C2Cl", "cid": 45366, "name": "Compound_45366", "mw": 324.25 }, { "smiles": "CCOC1=CC(=CC(=C1OCC)OC)CCN", "cid": 45367, "name": "Compound_45367", "mw": 239.31 }, { "smiles": "CCN(CC)CCSC1=CC=CC=C1C", "cid": 45368, "name": "Compound_45368", "mw": 223.39 }, { "smiles": "CC[NH+](CC)CCSC1=CC=C(C=C1)C.[Cl-]", "cid": 45369, "name": "Compound_45369", "mw": 259.85 }, { "smiles": "CCN(CC)CCSC1=CC=C(C=C1)C", "cid": 45370, "name": "Compound_45370", "mw": 223.39 }, { "smiles": "C[NH+](C)CCOC(C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Cl-]", "cid": 45371, "name": "Compound_45371", "mw": 468.04 }, { "smiles": "CN(C)CCOC(C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46", "cid": 45372, "name": "Compound_45372", "mw": 431.58 }, { "smiles": "CC1=CC(=CC=C1)C(C2=CC=CC=C2C)OCC[NH+](C)C.[Cl-]", "cid": 45373, "name": "Compound_45373", "mw": 319.88 }, { "smiles": "CC1=CC(=CC=C1)C(C2=CC=CC=C2C)OCCN(C)C", "cid": 45374, "name": "Compound_45374", "mw": 283.42 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2C)OCC[NH+](C)C.[Cl-]", "cid": 45375, "name": "Compound_45375", "mw": 319.88 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2C)OCCN(C)C", "cid": 45376, "name": "Compound_45376", "mw": 283.42 }, { "smiles": "CC1=CC(=C(C(=C1)C)C(C2=CC=CC=C2)OCC[NH+](C)C)C.[Cl-]", "cid": 45377, "name": "Compound_45377", "mw": 333.9 }, { "smiles": "CC1=CC(=C(C(=C1)C)C(C2=CC=CC=C2)OCCN(C)C)C", "cid": 45378, "name": "Compound_45378", "mw": 297.44 }, { "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=CC3=CC=CC=C32.[Cl-]", "cid": 45379, "name": "Compound_45379", "mw": 341.88 }, { "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC3=CC=CC=C32", "cid": 45380, "name": "Compound_45380", "mw": 305.42 }, { "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=CS2.[Cl-]", "cid": 45381, "name": "Compound_45381", "mw": 297.85 }, { "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=CS2", "cid": 45382, "name": "Compound_45382", "mw": 261.39 }, { "smiles": "CCCC1=CC=C(C=C1)C(C2=CC=CC=C2)OCC[NH+](C)C.[Cl-]", "cid": 45383, "name": "Compound_45383", "mw": 333.9 }, { "smiles": "CCCC1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN(C)C", "cid": 45384, "name": "Compound_45384", "mw": 297.44 }, { "smiles": "CC(C)[NH2+]CCOC(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 45385, "name": "Compound_45385", "mw": 305.85 }, { "smiles": "CC(C)NCCOC(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 45386, "name": "Compound_45386", "mw": 269.39 }, { "smiles": "C1COCCN1[NH2+]CCOC(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 45387, "name": "Compound_45387", "mw": 348.87 }, { "smiles": "C1COCCN1NCCOC(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 45388, "name": "Compound_45388", "mw": 312.41 }, { "smiles": "CC1=CC=CC=C1OCC[NH2+]CCO.[Cl-]", "cid": 45389, "name": "Compound_45389", "mw": 231.72 }, { "smiles": "CC1=CC=CC=C1OCCNCCO", "cid": 45390, "name": "Compound_45390", "mw": 195.26 }, { "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)I.[Cl-]", "cid": 45391, "name": "Compound_45391", "mw": 417.72 }, { "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)I", "cid": 45392, "name": "Compound_45392", "mw": 381.26 }, { "smiles": "CC(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)OCC[NH+](C)C.[Cl-]", "cid": 45393, "name": "Compound_45393", "mw": 333.9 }, { "smiles": "CC(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN(C)C", "cid": 45394, "name": "Compound_45394", "mw": 297.44 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCC[NH2+]N3CCOCC3.[Cl-]", "cid": 45395, "name": "Compound_45395", "mw": 362.9 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCCNN3CCOCC3", "cid": 45396, "name": "Compound_45396", "mw": 326.44 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN[NH+]3CCCCC3.[Cl-]", "cid": 45397, "name": "Compound_45397", "mw": 360.93 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCCNN3CCCCC3", "cid": 45398, "name": "Compound_45398", "mw": 324.47 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN[NH+]3CCCC3.[Cl-]", "cid": 45399, "name": "Compound_45399", "mw": 346.9 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCCNN3CCCC3", "cid": 45400, "name": "Compound_45400", "mw": 310.44 }, { "smiles": "C1CCN(CC1)C(CN)C2=CC=CS2", "cid": 45402, "name": "Compound_45402", "mw": 210.35 }, { "smiles": "CC1=CC=CC=C1OCC[NH2+]CCOC2=CC=CC=C2C.[Cl-]", "cid": 45403, "name": "Compound_45403", "mw": 321.85 }, { "smiles": "CC1=CC=CC=C1OCCNCCOC2=CC=CC=C2C", "cid": 45404, "name": "Compound_45404", "mw": 285.39 }, { "smiles": "C1=CC=C(C=C1)C(CN)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 45406, "name": "Compound_45406", "mw": 273.38 }, { "smiles": "CCN(CC)CCCC(=O)OCC", "cid": 45407, "name": "Compound_45407", "mw": 187.28 }, { "smiles": "C1=CC=C(C=C1)C(CSSCC(C2=CC=CC=C2)[NH3+])[NH3+].[Cl-].[Cl-]", "cid": 45408, "name": "Compound_45408", "mw": 377.41 }, { "smiles": "C1=CC=C(C=C1)C(CSSCC(C2=CC=CC=C2)N)N", "cid": 45409, "name": "Compound_45409", "mw": 304.48 }, { "smiles": "C(C[NH+](CC[NH2+]CCCl)CCCl)[NH2+]CCCl.[Cl-].[Cl-].[Cl-]", "cid": 45410, "name": "Compound_45410", "mw": 400.05 }, { "smiles": "C(CN(CCNCCCl)CCCl)NCCCl", "cid": 45411, "name": "Compound_45411", "mw": 290.67 }, { "smiles": "CC[NH+](CC[NH+](CC)CCCl)CCCl.[Cl-].[Cl-]", "cid": 45412, "name": "Compound_45412", "mw": 314.13 }, { "smiles": "CCN(CCN(CC)CCCl)CCCl", "cid": 45413, "name": "Compound_45413", "mw": 241.21 }, { "smiles": "CC[N+]1(CC1)CCO.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 45415, "name": "Compound_45415", "mw": 408.35 }, { "smiles": "CC[NH+](CC)CCOC(=O)CC1C2=CC=CC=C2C3=CC=CC=C13.[Cl-]", "cid": 45416, "name": "Compound_45416", "mw": 359.9 }, { "smiles": "CCN(CC)CCOC(=O)CC1C2=CC=CC=C2C3=CC=CC=C13", "cid": 45417, "name": "Compound_45417", "mw": 323.44 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1C2=CC=CC=C2C3=C1C=C(C=C3)N.[Cl-]", "cid": 45420, "name": "Compound_45420", "mw": 360.89 }, { "smiles": "CCN(CC)CCOC(=O)C1C2=CC=CC=C2C3=C1C=C(C=C3)N", "cid": 45421, "name": "Compound_45421", "mw": 324.42 }, { "smiles": "CCCC[NH+](CCCC)CCCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13.[Cl-]", "cid": 45422, "name": "Compound_45422", "mw": 416.0 }, { "smiles": "CCCCN(CCCC)CCCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13", "cid": 45423, "name": "Compound_45423", "mw": 379.54 }, { "smiles": "CC[NH+](CC)C(C)COC(=O)C1C2=CC=CC=C2C3=CC=CC=C13.[Cl-]", "cid": 45424, "name": "Compound_45424", "mw": 359.9 }, { "smiles": "CCN(CC)C(C)COC(=O)C1C2=CC=CC=C2C3=CC=CC=C13", "cid": 45425, "name": "Compound_45425", "mw": 323.44 }, { "smiles": "CC=CNCCNC(C1=CC=CC=C1)C2=CC=C(C=C2)Cl", "cid": 45426, "name": "Compound_45426", "mw": 300.83 }, { "smiles": "C(C[NH+](CCCl)CCCl)[NH+](CCCl)CCCl.[Cl-].[Cl-]", "cid": 45427, "name": "Compound_45427", "mw": 383.02 }, { "smiles": "C(CN(CCCl)CCCl)N(CCCl)CCCl", "cid": 45428, "name": "Compound_45428", "mw": 310.1 }, { "smiles": "CCOC=C(OCC)Cl", "cid": 45429, "name": "Compound_45429", "mw": 150.61 }, { "smiles": "CCOC(=C(OCC)Cl)Cl", "cid": 45430, "name": "Compound_45430", "mw": 185.05 }, { "smiles": "CCC1C[NH+]1CCCl.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 45432, "name": "Compound_45432", "mw": 426.79 }, { "smiles": "CCC1CN1CCCl", "cid": 45433, "name": "Compound_45433", "mw": 133.62 }, { "smiles": "CC1=CC2=C(C=C1)C=CC3=C2C4=C(N3)C5=CC=CC=C5C=C4", "cid": 45434, "name": "Compound_45434", "mw": 281.36 }, { "smiles": "C1CC2=C(C=C1)C=CC(C3=CC=CC=C3C2)O", "cid": 45437, "name": "Compound_45437", "mw": 224.3 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2NCC3=C1C=C(C=C3)Cl", "cid": 45438, "name": "Compound_45438", "mw": 315.85 }, { "smiles": "CCN(CC)CCN1C2=CC=CC=C2CNC3=CC=CC=C31", "cid": 45439, "name": "Compound_45439", "mw": 295.43 }, { "smiles": "C=CCN1CC2=C(C=CC(=C2)Cl)C3=C(C1)C=C(C=C3)Cl", "cid": 45440, "name": "Compound_45440", "mw": 304.22 }, { "smiles": "C(CCF)COC(C(Cl)(Cl)Cl)Cl", "cid": 45441, "name": "Compound_45441", "mw": 257.95 }, { "smiles": "CC(C)CCOC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", "cid": 45442, "name": "Compound_45442", "mw": 336.47 }, { "smiles": "CC[NH+](CC)CCSC1=CC=CC=C1OC.[Cl-]", "cid": 45443, "name": "Compound_45443", "mw": 275.85 }, { "smiles": "CCN(CC)CCSC1=CC=CC=C1OC", "cid": 45444, "name": "Compound_45444", "mw": 239.38 }, { "smiles": "CN(C)C1=CC=C(C=C1)C=CC2=C3C(=NC4=C2C5=CC=CC=C5C=C4)C=CC6=CC=CC=C63", "cid": 45445, "name": "Compound_45445", "mw": 424.55 }, { "smiles": "CC(CC1=CC=CC=C1)NCCO", "cid": 45446, "name": "Compound_45446", "mw": 179.26 }, { "smiles": "C1CC[NH+](CC1)CC(C2=CC3=C(C=CC4=CC=CC=C43)C=C2)O.[Cl-]", "cid": 45447, "name": "Compound_45447", "mw": 341.88 }, { "smiles": "C1CCN(CC1)CC(C2=CC3=C(C=CC4=CC=CC=C43)C=C2)O", "cid": 45448, "name": "Compound_45448", "mw": 305.42 }, { "smiles": "C1=CC=C(C=C1)C(CNN)O.Cl", "cid": 45449, "name": "Compound_45449", "mw": 188.66 }, { "smiles": "C1=CC=C(C=C1)C(CNN)O", "cid": 45450, "name": "Compound_45450", "mw": 152.2 }, { "smiles": "CCCOCCOP(=O)(OCCOCCC)OCCOCCC", "cid": 45451, "name": "Compound_45451", "mw": 356.4 }, { "smiles": "C(CSCCCl)OCCSCCCl", "cid": 45452, "name": "Compound_45452", "mw": 263.25 }, { "smiles": "CCCCCCOC(COCC(OCC)OCCCCCC)OCC", "cid": 45453, "name": "Compound_45453", "mw": 362.55 }, { "smiles": "C(N=C=S)OCN=C=S", "cid": 45454, "name": "Compound_45454", "mw": 160.22 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)CCOCCC3=CC4=CC=CC=C4C=C3", "cid": 45455, "name": "Compound_45455", "mw": 326.44 }, { "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCCN(C)C", "cid": 45456, "name": "Compound_45456", "mw": 291.48 }, { "smiles": "CCCCC(C)OC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C", "cid": 45457, "name": "Compound_45457", "mw": 361.53 }, { "smiles": "C1C(O1)CC2=CC=C(C=C2)OCC3CO3", "cid": 45458, "name": "Compound_45458", "mw": 206.24 }, { "smiles": "COC(C(C(F)(F)F)C(F)(F)F)(F)F", "cid": 45459, "name": "Compound_45459", "mw": 232.07 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "cid": 45460, "name": "Compound_45460", "mw": 480.22 }, { "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)C3=CC=CC=C3.[Cl-]", "cid": 45461, "name": "Compound_45461", "mw": 367.92 }, { "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "cid": 45462, "name": "Compound_45462", "mw": 331.46 }, { "smiles": "COC1=CC2=C(C=C[NH+]=C2C=C1)C(CC3=[NH+]C=CC4=CC=CC=C43)O.[Cl-].[Cl-]", "cid": 45463, "name": "Compound_45463", "mw": 403.31 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1)C(CC3=NC=CC4=CC=CC=C43)O", "cid": 45464, "name": "Compound_45464", "mw": 330.39 }, { "smiles": "C1CN(C(=S)N1CCO)N=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 45465, "name": "Compound_45465", "mw": 284.3 }, { "smiles": "C1=CC=C(C=C1)C(CC(C[Hg])O)(C(=O)[O-])C(=O)[O-].O.[Na+].[Na+]", "cid": 45467, "name": "Compound_45467", "mw": 499.8 }, { "smiles": "C1=CC=C(C=C1)C(CC(C[Hg])O)(C(=O)O)C(=O)O", "cid": 45468, "name": "Compound_45468", "mw": 437.82 }, { "smiles": "CC(CCN(CC(C)O)N=O)O", "cid": 45470, "name": "Compound_45470", "mw": 176.22 }, { "smiles": "CC(CN(CCCCO)N=O)O", "cid": 45471, "name": "Compound_45471", "mw": 176.22 }, { "smiles": "C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br", "cid": 45472, "name": "Compound_45472", "mw": 880.28 }, { "smiles": "C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Hg+]", "cid": 45473, "name": "Compound_45473", "mw": 395.74 }, { "smiles": "C[C@H]1CC[C@H]2[C@@](C3[C@H]([C@@H]([C@@]4(C(C3C[NH+]2C1)C[C@@]56C4[C@@H]([C@@H](C7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)O)O)O)(C)O.[Cl-]", "cid": 45474, "name": "Compound_45474", "mw": 562.1 }, { "smiles": "CCCCOC1CC1C(=O)OCCCC", "cid": 45476, "name": "Compound_45476", "mw": 214.3 }, { "smiles": "C[C@H]1C(C2=C(C[NH+]1C)C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3.[Cl-]", "cid": 45477, "name": "Compound_45477", "mw": 318.8 }, { "smiles": "C[C@H]1C(C2=C(CN1C)C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3", "cid": 45478, "name": "Compound_45478", "mw": 282.34 }, { "smiles": "CN1CCC2=C(C1CCC3=CC=C(C=C3)[N+](=O)[O-])C=CC(=C2)OC", "cid": 45479, "name": "Compound_45479", "mw": 326.4 }, { "smiles": "CN1CCC2=CC3=C(C=C2C1CCC4=CC=C(C=C4)[N+](=O)[O-])OCO3", "cid": 45480, "name": "Compound_45480", "mw": 340.38 }, { "smiles": "CCCCCCCC(=O)N1CCC2=CC=CC=C2C1", "cid": 45481, "name": "Compound_45481", "mw": 259.39 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=C(C(=CC(=C3)Cl)Cl)OC)OC)OC", "cid": 45482, "name": "Compound_45482", "mw": 410.34 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=C(C(=CC=C3)Cl)Cl)OC)OC", "cid": 45483, "name": "Compound_45483", "mw": 380.32 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=C(C=CC=C3Cl)Cl)OC)OC", "cid": 45484, "name": "Compound_45484", "mw": 380.32 }, { "smiles": "C[NH+]1CCC2=CC3=C(C=C2C1CCC4=CC(=C(C=C4)Cl)Cl)OCO3.[Cl-]", "cid": 45485, "name": "Compound_45485", "mw": 400.73 }, { "smiles": "CN1CCC2=CC3=C(C=C2C1CCC4=CC(=C(C=C4)Cl)Cl)OCO3", "cid": 45486, "name": "Compound_45486", "mw": 364.27 }, { "smiles": "CC(CC1=CC=C(C=C1)[N+](=O)[O-])C2C3=CC(=C(C=C3CC[NH+]2C)OC)OC.C1=CC(=C(C=C1S(=O)(=O)[O-])C(=O)O)O", "cid": 45487, "name": "Compound_45487", "mw": 588.64 }, { "smiles": "CC(CC1=CC=C(C=C1)[N+](=O)[O-])C2C3=CC(=C(C=C3CCN2C)OC)OC", "cid": 45488, "name": "Compound_45488", "mw": 370.45 }, { "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)[N+](=O)[O-])OC)OC.[Cl-]", "cid": 45489, "name": "Compound_45489", "mw": 378.86 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)[N+](=O)[O-])OC)OC", "cid": 45490, "name": "Compound_45490", "mw": 342.4 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC=CC=C3[N+](=O)[O-])OC)OC", "cid": 45491, "name": "Compound_45491", "mw": 356.42 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)[N+](=O)[O-])OC)OC", "cid": 45492, "name": "Compound_45492", "mw": 356.42 }, { "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCC3=CC(=CC=C3)[N+](=O)[O-])OC)OC.[Cl-]", "cid": 45493, "name": "Compound_45493", "mw": 392.88 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC(=CC=C3)[N+](=O)[O-])OC)OC", "cid": 45494, "name": "Compound_45494", "mw": 356.42 }, { "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCCC3=CC=C(C=C3)[N+](=O)[O-])OC)OC.[Br-]", "cid": 45495, "name": "Compound_45495", "mw": 451.36 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCCC3=CC=C(C=C3)[N+](=O)[O-])OC)OC", "cid": 45496, "name": "Compound_45496", "mw": 370.45 }, { "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCCC3=CC=CC=C3)OC)OC.[Cl-]", "cid": 45497, "name": "Compound_45497", "mw": 361.91 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCCC3=CC=CC=C3)OC)OC", "cid": 45498, "name": "Compound_45498", "mw": 325.45 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=C(C(=C(C=C3)Cl)Cl)Cl)OC)OC", "cid": 45499, "name": "Compound_45499", "mw": 414.76 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC(=C(C=C3Cl)Cl)Cl)OC)OC", "cid": 45500, "name": "Compound_45500", "mw": 414.76 }, { "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCC3=CC(=C(C(=C3)Cl)Cl)Cl)OC)OC.[Cl-]", "cid": 45501, "name": "Compound_45501", "mw": 451.22 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC(=C(C(=C3)Cl)Cl)Cl)OC)OC", "cid": 45502, "name": "Compound_45502", "mw": 414.76 }, { "smiles": "CN(C)CCCC1(C2=CC=CC=C2CCN1)C3=CC=CC=C3", "cid": 45503, "name": "Compound_45503", "mw": 294.44 }, { "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)Cl)OC)OC.[Br-]", "cid": 45504, "name": "Compound_45504", "mw": 412.76 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)Cl)OC)OC", "cid": 45505, "name": "Compound_45505", "mw": 331.84 }, { "smiles": "CC(CC1=CC=C(C=C1)Cl)C2C3=CC(=C(C=C3CC[NH+]2C)OC)OC.[Br-]", "cid": 45506, "name": "Compound_45506", "mw": 440.81 }, { "smiles": "CC(CC1=CC=C(C=C1)Cl)C2C3=CC(=C(C=C3CCN2C)OC)OC", "cid": 45507, "name": "Compound_45507", "mw": 359.9 }, { "smiles": "CCOC1=C(C=C2C([NH+](CCC2=C1)C)CCC3=CC=C(C=C3)Cl)OCC.C(=O)(C(=O)[O-])O", "cid": 45508, "name": "Compound_45508", "mw": 463.96 }, { "smiles": "CCOC1=C(C=C2C(N(CCC2=C1)C)CCC3=CC=C(C=C3)Cl)OCC", "cid": 45509, "name": "Compound_45509", "mw": 373.92 }, { "smiles": "CC[NH+](CC)CCN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)OC)OC.[Br-]", "cid": 45510, "name": "Compound_45510", "mw": 511.93 }, { "smiles": "CCN(CC)CCN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)OC)OC", "cid": 45511, "name": "Compound_45511", "mw": 431.02 }, { "smiles": "CC1CC2=CC(=C(C=C2C([NH+]1C)CCC3=CC=C(C=C3)Cl)OC)OC.[Br-]", "cid": 45512, "name": "Compound_45512", "mw": 440.81 }, { "smiles": "CC1CC2=CC(=C(C=C2C(N1C)CCC3=CC=C(C=C3)Cl)OC)OC", "cid": 45513, "name": "Compound_45513", "mw": 359.9 }, { "smiles": "CCN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)OC)OC", "cid": 45514, "name": "Compound_45514", "mw": 359.9 }, { "smiles": "CC(=CCN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)OC)OC)C", "cid": 45515, "name": "Compound_45515", "mw": 399.96 }, { "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCC3=CC=CC=C3Cl)OC)OC.[Br-]", "cid": 45516, "name": "Compound_45516", "mw": 426.78 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC=CC=C3Cl)OC)OC", "cid": 45517, "name": "Compound_45517", "mw": 345.87 }, { "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCC3=CC(=CC=C3)Cl)OC)OC.[Cl-]", "cid": 45518, "name": "Compound_45518", "mw": 382.33 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC(=CC=C3)Cl)OC)OC", "cid": 45519, "name": "Compound_45519", "mw": 345.87 }, { "smiles": "C[NH+]1CCC2=C(C1CCC3=CC=C(C=C3)Cl)C=CC(=C2OC)OC.[Cl-]", "cid": 45520, "name": "Compound_45520", "mw": 382.33 }, { "smiles": "CN1CCC2=C(C1CCC3=CC=C(C=C3)Cl)C=CC(=C2OC)OC", "cid": 45521, "name": "Compound_45521", "mw": 345.87 }, { "smiles": "COC1=C(C=C2C([NH+](CCC2=C1)CCC3=CC=CC=C3)CCC4=CC=C(C=C4)Cl)OC.C(=O)(C(=O)[O-])O", "cid": 45522, "name": "Compound_45522", "mw": 526.03 }, { "smiles": "COC1=C(C=C2C(N(CCC2=C1)CCC3=CC=CC=C3)CCC4=CC=C(C=C4)Cl)OC", "cid": 45523, "name": "Compound_45523", "mw": 436.0 }, { "smiles": "CC1=CC2=C(C=C1C)C([NH+](CC2)C)CCC3=CC=C(C=C3)Cl.[Br-]", "cid": 45524, "name": "Compound_45524", "mw": 394.78 }, { "smiles": "CC1=CC2=C(C=C1C)C(N(CC2)C)CCC3=CC=C(C=C3)Cl", "cid": 45525, "name": "Compound_45525", "mw": 313.87 }, { "smiles": "C[NH+]1CCC2=C(C1CCC3=CC=C(C=C3)Cl)C=CC(=C2)OC.[Cl-]", "cid": 45526, "name": "Compound_45526", "mw": 352.31 }, { "smiles": "CN1CCC2=C(C1CCC3=CC=C(C=C3)Cl)C=CC(=C2)OC", "cid": 45527, "name": "Compound_45527", "mw": 315.84 }, { "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCCC3=CC=C(C=C3)Cl)OC)OC.[Br-]", "cid": 45528, "name": "Compound_45528", "mw": 440.81 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCCC3=CC=C(C=C3)Cl)OC)OC", "cid": 45529, "name": "Compound_45529", "mw": 359.9 }, { "smiles": "C[NH+]1CCC2=CC(=C(C(=C2C1CCC3=CC=C(C=C3)Cl)OC)OC)OC.[Br-]", "cid": 45530, "name": "Compound_45530", "mw": 456.81 }, { "smiles": "CN1CCC2=CC(=C(C(=C2C1CCC3=CC=C(C=C3)Cl)OC)OC)OC", "cid": 45531, "name": "Compound_45531", "mw": 375.9 }, { "smiles": "CC1CC2=C(C=C(C(=C2)C)C)C([NH+]1C)CCC3=CC=C(C=C3)Cl.[Cl-]", "cid": 45532, "name": "Compound_45532", "mw": 364.36 }, { "smiles": "CC1CC2=C(C=C(C(=C2)C)C)C(N1C)CCC3=CC=C(C=C3)Cl", "cid": 45533, "name": "Compound_45533", "mw": 327.9 }, { "smiles": "COC1=C(C=C2CN(CCC2=C1)CCCC3=CC=C(C=C3)Cl)OC", "cid": 45535, "name": "Compound_45535", "mw": 345.87 }, { "smiles": "CCOC1=C(C=C2C[NH+](CCC2=C1)C)OCC.[Cl-]", "cid": 45536, "name": "Compound_45536", "mw": 271.79 }, { "smiles": "CCOC1=C(C=C2CN(CCC2=C1)C)OCC", "cid": 45537, "name": "Compound_45537", "mw": 235.33 }, { "smiles": "C[NH+]1CCC2=C(C1)C=CC(=C2O)O.[Cl-]", "cid": 45538, "name": "Compound_45538", "mw": 215.68 }, { "smiles": "CN1CCC2=C(C1)C=CC(=C2O)O", "cid": 45539, "name": "Compound_45539", "mw": 179.22 }, { "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1)O)O.[Cl-]", "cid": 45540, "name": "Compound_45540", "mw": 215.68 }, { "smiles": "C[NH+]1CCC2=C(C1)C=CC(=C2OC)OC.[Cl-]", "cid": 45541, "name": "Compound_45541", "mw": 243.73 }, { "smiles": "CN1CCC2=C(C1)C=CC(=C2OC)OC", "cid": 45542, "name": "Compound_45542", "mw": 207.27 }, { "smiles": "CCOC1=C(C=CC2=C1CC[NH+](C2)C)OC.[Cl-]", "cid": 45543, "name": "Compound_45543", "mw": 257.76 }, { "smiles": "CCOC1=C(C=CC2=C1CCN(C2)C)OC", "cid": 45544, "name": "Compound_45544", "mw": 221.3 }, { "smiles": "CCOC1=CC2=C(C[NH+](CC2)C)C=C1.[Cl-]", "cid": 45545, "name": "Compound_45545", "mw": 227.73 }, { "smiles": "CCOC1=CC2=C(CN(CC2)C)C=C1", "cid": 45546, "name": "Compound_45546", "mw": 191.27 }, { "smiles": "CCOC1=C(C=C2CC[NH+](CC2=C1)C)OC.[Cl-]", "cid": 45547, "name": "Compound_45547", "mw": 257.76 }, { "smiles": "CCOC1=C(C=C2CCN(CC2=C1)C)OC", "cid": 45548, "name": "Compound_45548", "mw": 221.3 }, { "smiles": "C[NH+]1CCC2=C(C1)C=CC(=C2)OC.[Cl-]", "cid": 45549, "name": "Compound_45549", "mw": 213.71 }, { "smiles": "C[NH+]1CCC2=C(C1)C3=C(C=C2)OCO3.[Cl-]", "cid": 45550, "name": "Compound_45550", "mw": 227.69 }, { "smiles": "CN1CCC2=C(C1)C3=C(C=C2)OCO3", "cid": 45551, "name": "Compound_45551", "mw": 191.23 }, { "smiles": "CN1CCC2=C(C1CCC3=CC=C(C=C3)Cl)CCCC2", "cid": 45552, "name": "Compound_45552", "mw": 289.85 }, { "smiles": "CN1CCC2=C(C1CCC3=CC=CC=C3[N+](=O)[O-])CCCC2", "cid": 45553, "name": "Compound_45553", "mw": 300.4 }, { "smiles": "CN1CCC2=C(C1CCC3=CC(=CC=C3)[N+](=O)[O-])CCCC2", "cid": 45554, "name": "Compound_45554", "mw": 300.4 }, { "smiles": "CN1CCC2=C(C1CCC3=CC=C(C=C3)[N+](=O)[O-])CCCC2", "cid": 45555, "name": "Compound_45555", "mw": 300.4 }, { "smiles": "CC(=O)OC(CC1C2=CC(=C(C=C2CC[NH+]1C)OC)OC)C3=CC=C(C=C3)Cl.[Cl-]", "cid": 45556, "name": "Compound_45556", "mw": 440.37 }, { "smiles": "CC(=O)OC(CC1C2=CC(=C(C=C2CCN1C)OC)OC)C3=CC=C(C=C3)Cl", "cid": 45557, "name": "Compound_45557", "mw": 403.91 }, { "smiles": "COC1=C(C=C2C([NH+](CCC2=C1)CC=C)CCC3=CC=C(C=C3)Cl)OC.[Cl-]", "cid": 45558, "name": "Compound_45558", "mw": 408.37 }, { "smiles": "COC1=C(C=C2C(N(CCC2=C1)CC=C)CCC3=CC=C(C=C3)Cl)OC", "cid": 45559, "name": "Compound_45559", "mw": 371.91 }, { "smiles": "COC1=C(C=C2C([NH+](CCC2=C1)CC=C)CCC3=CC=C(C=C3)[N+](=O)[O-])OC.[Cl-]", "cid": 45560, "name": "Compound_45560", "mw": 418.92 }, { "smiles": "COC1=C(C=C2C(N(CCC2=C1)CC=C)CCC3=CC=C(C=C3)[N+](=O)[O-])OC", "cid": 45561, "name": "Compound_45561", "mw": 382.46 }, { "smiles": "CC1CCCCN1CCCOC(=O)C=CC2=CC=CC=C2", "cid": 45562, "name": "Compound_45562", "mw": 287.4 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)[O-].C1=CC=C(C=C1)C=CC(=O)[O-].[Ni+2]", "cid": 45563, "name": "Compound_45563", "mw": 353.0 }, { "smiles": "CC1=CC=CC=C1C=CC[NH+](CCCl)CC2=CC=CC=C2.[Cl-]", "cid": 45564, "name": "Compound_45564", "mw": 336.31 }, { "smiles": "CC1=CC=CC=C1C=CCN(CCCl)CC2=CC=CC=C2", "cid": 45565, "name": "Compound_45565", "mw": 299.84 }, { "smiles": "C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O.[Y+3]", "cid": 45566, "name": "Compound_45566", "mw": 662.25 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2C[NH+]3CCOCC3)OC)C.[Cl-]", "cid": 45567, "name": "Compound_45567", "mw": 339.82 }, { "smiles": "C1=CC=C(C(=C1)C(=CC(=O)N)C#N)Cl", "cid": 45569, "name": "Compound_45569", "mw": 206.63 }, { "smiles": "CO[C@H]1CC=C2CC[NH+]3C2(C1)C4=CC5=C(C=C4CC3)OCO5.[Br-]", "cid": 45570, "name": "Compound_45570", "mw": 380.28 }, { "smiles": "CO[C@H]1CC=C2CCN3C2(C1)C4=CC5=C(C=C4CC3)OCO5", "cid": 45571, "name": "Compound_45571", "mw": 299.37 }, { "smiles": "C(CSCCBr)SCCBr", "cid": 45572, "name": "Compound_45572", "mw": 308.1 }, { "smiles": "CC1=C(C=C(C=C1)C(C2=CC(=C(C=C2)C)Cl)C(Cl)(Cl)Cl)Cl", "cid": 45573, "name": "Compound_45573", "mw": 382.54 }, { "smiles": "C(COCCF)OCCF", "cid": 45574, "name": "Compound_45574", "mw": 154.16 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)OCCSCCSCCOC3=CC4=CC=CC=C4C=C3", "cid": 45575, "name": "Compound_45575", "mw": 434.63 }, { "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCSCCN3C(=O)C4=CC=CC=C4C3=O", "cid": 45576, "name": "Compound_45576", "mw": 440.55 }, { "smiles": "C1CCC2=C(C1)C=CC=C2C(C3=CC=CC4=C3CCCC4)C(Cl)(Cl)Cl", "cid": 45577, "name": "Compound_45577", "mw": 393.78 }, { "smiles": "C1CCC(C(C1)N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Na+].[Na+].[Na+]", "cid": 45578, "name": "Compound_45578", "mw": 398.3 }, { "smiles": "C1CCC(C(C1)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)O", "cid": 45579, "name": "Compound_45579", "mw": 332.35 }, { "smiles": "CCCC[NH2+]CCC1=CNC2=CC=CC=C21.[Cl-]", "cid": 45581, "name": "Compound_45581", "mw": 252.79 }, { "smiles": "CCCCNCCC1=CNC2=CC=CC=C21", "cid": 45582, "name": "Compound_45582", "mw": 216.33 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CCC2=CNC3=CC=CC=C32)CC4=CC=CC=C4.[Cl-]", "cid": 45583, "name": "Compound_45583", "mw": 376.93 }, { "smiles": "C1=CC=C(C=C1)CN(CCC2=CNC3=CC=CC=C32)CC4=CC=CC=C4", "cid": 45584, "name": "Compound_45584", "mw": 340.47 }, { "smiles": "CC(C)C[NH2+]CCC1=CNC2=CC=CC=C21.[Cl-]", "cid": 45585, "name": "Compound_45585", "mw": 252.79 }, { "smiles": "CC(C)CNCCC1=CNC2=CC=CC=C21", "cid": 45586, "name": "Compound_45586", "mw": 216.33 }, { "smiles": "CN1C=C(C2=CC=CC=C21)C3CCC[NH2+]3.[Cl-]", "cid": 45587, "name": "Compound_45587", "mw": 236.75 }, { "smiles": "CN1C=C(C2=CC=CC=C21)C3CCCN3", "cid": 45588, "name": "Compound_45588", "mw": 200.28 }, { "smiles": "CC(C)[NH2+]CCC1=CNC2=CC=CC=C21.[Cl-]", "cid": 45589, "name": "Compound_45589", "mw": 238.76 }, { "smiles": "CC(C)NCCC1=CNC2=CC=CC=C21", "cid": 45590, "name": "Compound_45590", "mw": 202.3 }, { "smiles": "C1=CC=C(C=C1)C[NH2+]CCC2=CNC3=CC=CC=C32.[Cl-]", "cid": 45591, "name": "Compound_45591", "mw": 286.81 }, { "smiles": "C1=CC=C(C=C1)CNCCC2=CNC3=CC=CC=C32", "cid": 45592, "name": "Compound_45592", "mw": 250.34 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CC[NH2+]CC3=CC=C(C=C3)Cl.[Cl-]", "cid": 45593, "name": "Compound_45593", "mw": 321.25 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCNCC3=CC=C(C=C3)Cl", "cid": 45594, "name": "Compound_45594", "mw": 284.79 }, { "smiles": "CC[NH+](CC)CCC1=CNC2=CC=CC=C21.[Cl-]", "cid": 45595, "name": "Compound_45595", "mw": 252.79 }, { "smiles": "CC(C)C[NH+](CCC1=CNC2=CC=CC=C21)CC(C)C.[Cl-]", "cid": 45596, "name": "Compound_45596", "mw": 308.9 }, { "smiles": "CC(C)CN(CCC1=CNC2=CC=CC=C21)CC(C)C", "cid": 45597, "name": "Compound_45597", "mw": 272.44 }, { "smiles": "CC1=C(C=CC2=C1C(=C(N2)C)CCN3CCN(CC3)C4=CC=CC=C4OC)OC.Cl.Cl", "cid": 45598, "name": "Compound_45598", "mw": 466.45 }, { "smiles": "CC1=C(C=CC2=C1C(=C(N2)C)CCN3CCN(CC3)C4=CC=CC=C4OC)OC", "cid": 45599, "name": "Compound_45599", "mw": 393.53 }, { "smiles": "CC1=C(C=CC2=C1C(=C(N2)C)CCC3CCNC3)OC", "cid": 45600, "name": "Compound_45600", "mw": 272.39 }, { "smiles": "CC[NH2+]CCC1=CNC2=CC=CC=C21.[Cl-]", "cid": 45601, "name": "Compound_45601", "mw": 224.74 }, { "smiles": "CC(C1=CC=CC=C1)[NH2+]CCC2=CNC3=CC=CC=C32.[Cl-]", "cid": 45602, "name": "Compound_45602", "mw": 300.83 }, { "smiles": "CC(C1=CC=CC=C1)NCCC2=CNC3=CC=CC=C32", "cid": 45603, "name": "Compound_45603", "mw": 264.37 }, { "smiles": "CCC[NH2+]CCC1=CNC2=CC=CC=C21.[Cl-]", "cid": 45604, "name": "Compound_45604", "mw": 238.76 }, { "smiles": "CCCNCCC1=CNC2=CC=CC=C21", "cid": 45605, "name": "Compound_45605", "mw": 202.3 }, { "smiles": "C1=CC(=C(C=C1Cl)Br)[I+]C2=C(C=C(C=C2)Cl)Br.[Cl-]", "cid": 45606, "name": "Compound_45606", "mw": 543.25 }, { "smiles": "C1=CC(=CC=C1Br)[I+]C2=CC=C(C=C2)Br.C1=CC(=CC=C1Br)[I+]C2=CC=C(C=C2)Br.[O-]S(=O)(=O)[O-]", "cid": 45608, "name": "Compound_45608", "mw": 973.88 }, { "smiles": "C1=CC(=CC=C1I)[I+]C2=CC=C(C=C2)I.C1=CC(=CC=C1I)[I+]C2=CC=C(C=C2)I.[O-]S(=O)(=O)[O-]", "cid": 45609, "name": "Compound_45609", "mw": 1161.88 }, { "smiles": "CCOC1=C(C=CC=C1OC)C(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 45611, "name": "Compound_45611", "mw": 343.85 }, { "smiles": "CCOC1=C(C=CC=C1OC)C(=O)OCCN2CCCCC2", "cid": 45612, "name": "Compound_45612", "mw": 307.39 }, { "smiles": "CCCC1(C2=C(C=CC(=C2)C)OC1=O)CC[NH+](CC)CC.[Cl-]", "cid": 45613, "name": "Compound_45613", "mw": 325.88 }, { "smiles": "CCCC1(C2=C(C=CC(=C2)C)OC1=O)CCN(CC)CC", "cid": 45614, "name": "Compound_45614", "mw": 289.42 }, { "smiles": "CC1=CC=CC=C1OCC[NH2+]CCCl.[Cl-]", "cid": 45615, "name": "Compound_45615", "mw": 250.17 }, { "smiles": "CC1=CC=CC=C1OCCNCCCl", "cid": 45616, "name": "Compound_45616", "mw": 213.71 }, { "smiles": "C1COCCN1[NH2+]CCOC(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl.[Cl-]", "cid": 45617, "name": "Compound_45617", "mw": 417.76 }, { "smiles": "C1COCCN1NCCOC(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl", "cid": 45618, "name": "Compound_45618", "mw": 381.3 }, { "smiles": "B(O)(O)OC(C)CN(CCN(CC(C)OB(O)O)CC(C)OB(O)O)CC(C)OB(O)O", "cid": 45619, "name": "Compound_45619", "mw": 467.69 }, { "smiles": "CC[NH+](CC)CCNC(=O)C1C2=CC=CC=C2C3=CC=CC=C13.[Cl-]", "cid": 45620, "name": "Compound_45620", "mw": 344.89 }, { "smiles": "CCN(CC)CCNC(=O)C1C2=CC=CC=C2C3=CC=CC=C13", "cid": 45621, "name": "Compound_45621", "mw": 308.43 }, { "smiles": "C(CCl)SC(=S)SCCCl", "cid": 45622, "name": "Compound_45622", "mw": 235.23 }, { "smiles": "COC1=CC=C(C=C1)C(=O)N2C3=CC=CC=C3CC4=CC=CC=C42", "cid": 45626, "name": "Compound_45626", "mw": 315.37 }, { "smiles": "CC(=O)N(C)CCS", "cid": 45629, "name": "Compound_45629", "mw": 133.22 }, { "smiles": "CC(=O)O.CC(=O)O.C1=C(C=C(C(=C1[Hg])N)[Hg])[N+](=O)[O-]", "cid": 45630, "name": "Compound_45630", "mw": 657.39 }, { "smiles": "C1=C(C=C(C(=C1[Hg])N)[Hg])[N+](=O)[O-]", "cid": 45631, "name": "Compound_45631", "mw": 537.29 }, { "smiles": "C1=CC=C(C=C1)[NH+](CCSCCCl)CCSCCCl.[Cl-]", "cid": 45632, "name": "Compound_45632", "mw": 374.83 }, { "smiles": "C1=CC=C(C=C1)N(CCSCCCl)CCSCCCl", "cid": 45633, "name": "Compound_45633", "mw": 338.37 }, { "smiles": "C1C(O1)COCCON(C2=CC=CC=C2)OCCOCC3CO3", "cid": 45634, "name": "Compound_45634", "mw": 325.36 }, { "smiles": "C1=C(C=C(C(=C1[Hg])N)[Hg])[N+](=O)[O-].O.O", "cid": 45635, "name": "Compound_45635", "mw": 573.32 }, { "smiles": "CC[NH+](CCCl)C1=CC=CC=C1.[Cl-]", "cid": 45636, "name": "Compound_45636", "mw": 220.14 }, { "smiles": "CC1=C(C=C(C=C1)N=NC2=CC=C(C=C2)N(C)C)Cl", "cid": 45637, "name": "Compound_45637", "mw": 273.77 }, { "smiles": "CC[NH+](CC)CCN(CC)C1=CC=CC=C1.[Cl-]", "cid": 45638, "name": "Compound_45638", "mw": 256.82 }, { "smiles": "CCN(CC)CCN(CC)C1=CC=CC=C1", "cid": 45639, "name": "Compound_45639", "mw": 220.36 }, { "smiles": "CC[N+](CC)(CC)CCCCCCC1=CC=C(C=C1)[N+](CC)(CC)CC.[I-].[I-]", "cid": 45640, "name": "Compound_45640", "mw": 616.45 }, { "smiles": "CC[N+](CC)(CC)CCCCCC1=CC=C(C=C1)[N+](CC)(CC)CC.[I-].[I-]", "cid": 45642, "name": "Compound_45642", "mw": 602.43 }, { "smiles": "CC[N+](CC)(CC)CCCC1=CC=C(C=C1)[N+](CC)(CC)CC.[I-].[I-]", "cid": 45644, "name": "Compound_45644", "mw": 574.37 }, { "smiles": "CC[N+](C)(C)CCOCC[N+](C)(CC)CC.[Br-].[Br-]", "cid": 45646, "name": "Compound_45646", "mw": 392.22 }, { "smiles": "C[N+](C)(C)CC1=CC=C(C=C1)[N+](C)(C)C.[I-].[I-]", "cid": 45648, "name": "Compound_45648", "mw": 462.16 }, { "smiles": "C[N+](C)(C)CCCCC1=CC=C(C=C1)[N+](C)(C)C.[I-].[I-]", "cid": 45650, "name": "Compound_45650", "mw": 504.24 }, { "smiles": "C[N+](C)(C)CCCCCCC1=CC=C(C=C1)[N+](C)(C)C.[I-].[I-]", "cid": 45652, "name": "Compound_45652", "mw": 532.29 }, { "smiles": "C[N+](C)(C)CCCCCC1=CC=C(C=C1)[N+](C)(C)C.[I-].[I-]", "cid": 45654, "name": "Compound_45654", "mw": 518.26 }, { "smiles": "C[N+](C)(C)CCCC1=CC=C(C=C1)[N+](C)(C)C.[I-].[I-]", "cid": 45656, "name": "Compound_45656", "mw": 490.21 }, { "smiles": "CCCC[N+](C)(C)C.[OH-]", "cid": 45658, "name": "Compound_45658", "mw": 133.23 }, { "smiles": "C[N+](C)(CCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]", "cid": 45659, "name": "Compound_45659", "mw": 620.47 }, { "smiles": "C[N+](C)(C)C1=CC=CC(=C1)NC(=O)N.[I-]", "cid": 45661, "name": "Compound_45661", "mw": 321.16 }, { "smiles": "C[N+](C)(C)C1=CC=C(C=C1)NC(=O)N.[I-]", "cid": 45663, "name": "Compound_45663", "mw": 321.16 }, { "smiles": "CC[N+](C)(CC)CCS(=O)CC[N+](C)(CC)CC.[I-].[I-]", "cid": 45665, "name": "Compound_45665", "mw": 532.31 }, { "smiles": "CC[N+](C)(C)CCS(=O)CC[N+](C)(C)CC.[Br-].[Br-]", "cid": 45667, "name": "Compound_45667", "mw": 410.26 }, { "smiles": "CC[N+](CC)(CC)CCS(=O)CC[N+](CC)(CC)CC.[Br-].[Br-]", "cid": 45669, "name": "Compound_45669", "mw": 466.37 }, { "smiles": "C[N+](C)(C)CCS(=O)CC[N+](C)(C)C.[I-].[I-]", "cid": 45671, "name": "Compound_45671", "mw": 476.21 }, { "smiles": "C[N+](C)(C)CCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].[Cl-]", "cid": 45673, "name": "Compound_45673", "mw": 385.51 }, { "smiles": "CNC(=O)OC1=CC=CC2=C1CCCC2[N+](C)(C)C.[I-]", "cid": 45675, "name": "Compound_45675", "mw": 390.26 }, { "smiles": "CNC(=O)OC1=C2CCCCC2=C(C=C1)[N+](C)(C)C.[I-]", "cid": 45677, "name": "Compound_45677", "mw": 390.26 }, { "smiles": "CC[N+](C)(CC)CCCC[N+](C)(CC)CC.[Br-].[Br-]", "cid": 45679, "name": "Compound_45679", "mw": 390.25 }, { "smiles": "CC[N+](C)(C)CCSCC[N+](C)(C)CC.[Br-].[Br-]", "cid": 45681, "name": "Compound_45681", "mw": 394.26 }, { "smiles": "CC[N+](CC)(CC)CCSCC[N+](CC)(CC)CC.[Br-].[Br-]", "cid": 45682, "name": "Compound_45682", "mw": 450.37 }, { "smiles": "CC1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C.[Br-]", "cid": 45684, "name": "Compound_45684", "mw": 350.26 }, { "smiles": "CC[N+](CC)(CC)CCC1=CC=C(C=C1)[N+](CC)(CC)CC.[I-].[I-]", "cid": 45686, "name": "Compound_45686", "mw": 560.35 }, { "smiles": "CC[N+](CC)(CC)CCCCC1=CC=C(C=C1)[N+](CC)(CC)CC.[I-].[I-]", "cid": 45688, "name": "Compound_45688", "mw": 588.4 }, { "smiles": "CCC(C)C(=O)O[C@H]1CC[C@]2(C3[C@@]1(O[C@@]24CC5C6CN7C[C@H](CC[C@H]7[C@@](C6[C@H](C([C@]5(C4[C@@H](C3)O)O)OC(=O)C(C)(CC)O)O)(C)O)C)O)C", "cid": 45690, "name": "Compound_45690", "mw": 693.88 }, { "smiles": "CC(C)(C)C1=CC=C(O1)C(=O)N", "cid": 45692, "name": "Compound_45692", "mw": 167.21 }, { "smiles": "CC(C)(C)COC(=O)NC1=CC=CO1", "cid": 45693, "name": "Compound_45693", "mw": 197.23 }, { "smiles": "CCCOC(=O)NC1=CC=CO1", "cid": 45694, "name": "Compound_45694", "mw": 169.18 }, { "smiles": "CC(C1=CC=CO1)NC2=NCCO2", "cid": 45695, "name": "Compound_45695", "mw": 180.21 }, { "smiles": "C1CC(OC1)CN(CCCl)CCCl", "cid": 45696, "name": "Compound_45696", "mw": 226.15 }, { "smiles": "CC1CC2=C(O1)C(=C3C(=C(CCO3)O)C2)OCC(C[NH2+]C(C)(C)C)O.[Cl-]", "cid": 45697, "name": "Compound_45697", "mw": 387.9 }, { "smiles": "CC1CC2=C(O1)C(=C3C(=C(CCO3)O)C2)OCC(CNC(C)(C)C)O", "cid": 45698, "name": "Compound_45698", "mw": 351.44 }, { "smiles": "CC1CC2=C(O1)C(=C3C(=C(CCO3)O)C2)OCC(C[NH2+]C(C)C)O.[Cl-]", "cid": 45699, "name": "Compound_45699", "mw": 373.88 }, { "smiles": "CC1CC2=C(O1)C(=C3C(=C(CCO3)O)C2)OCC(CNC(C)C)O", "cid": 45700, "name": "Compound_45700", "mw": 337.42 }, { "smiles": "CC1=CC2=C(O1)C(=C3C(=C(C=CO3)OCC(C[NH+](CC4=CC=CC=C4)C(C)C)O)C2=O)OC.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 45701, "name": "Compound_45701", "mw": 643.64 }, { "smiles": "CCC(C)[NH2+]CCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13.[Cl-]", "cid": 45706, "name": "Compound_45706", "mw": 345.87 }, { "smiles": "CCC(C)NCCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13", "cid": 45707, "name": "Compound_45707", "mw": 309.41 }, { "smiles": "C[NH+]1CCC(CC1)OC(=O)C2C3=CC=CC=C3C4=CC=CC=C24.[Cl-]", "cid": 45708, "name": "Compound_45708", "mw": 343.85 }, { "smiles": "CN1CCC(CC1)OC(=O)C2C3=CC=CC=C3C4=CC=CC=C24", "cid": 45709, "name": "Compound_45709", "mw": 307.39 }, { "smiles": "C1C[NH+](CCC1OC(=O)C2C3=CC=CC=C3C4=CC=CC=C24)CCC5=CC=CC=C5.[Cl-]", "cid": 45710, "name": "Compound_45710", "mw": 433.98 }, { "smiles": "C1CN(CCC1OC(=O)C2C3=CC=CC=C3C4=CC=CC=C24)CCC5=CC=CC=C5", "cid": 45711, "name": "Compound_45711", "mw": 397.52 }, { "smiles": "CC1CC(CC([NH+]1C)C)OC(=O)C2C3=CC=CC=C3C4=CC=CC=C24.[Cl-]", "cid": 45712, "name": "Compound_45712", "mw": 371.91 }, { "smiles": "CC1CC(CC(N1C)C)OC(=O)C2C3=CC=CC=C3C4=CC=CC=C24", "cid": 45713, "name": "Compound_45713", "mw": 335.45 }, { "smiles": "CC(C)(C)N(C)C=O", "cid": 45714, "name": "Compound_45714", "mw": 115.18 }, { "smiles": "C(COC(=O)C=CC(=O)OCCOCCCl)OCCCl", "cid": 45715, "name": "Compound_45715", "mw": 329.18 }, { "smiles": "CCCC[N+](CC)(CC)CC.[OH-]", "cid": 45718, "name": "Compound_45718", "mw": 175.32 }, { "smiles": "C1=CC=C(C=C1)[NH3+].C1=CC=C(C=C1)[NH3+].C1=CC=C(C=C1)[NH3+].[O-][As](=O)([O-])[O-]", "cid": 45720, "name": "Compound_45720", "mw": 421.33 }, { "smiles": "CC[N+](CC)(CCCCCCCCCC[N+](CC)(CC)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]", "cid": 45723, "name": "Compound_45723", "mw": 774.77 }, { "smiles": "C[N+](C)(CCCCCCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]", "cid": 45725, "name": "Compound_45725", "mw": 718.66 }, { "smiles": "C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C=CC=CC=[N+](CC3=CC=CC=C3)CC4=CC=CC=C4.[Cl-]", "cid": 45727, "name": "Compound_45727", "mw": 493.09 }, { "smiles": "CCCC[N+](CC)(CC)CCCC.[OH-]", "cid": 45729, "name": "Compound_45729", "mw": 203.37 }, { "smiles": "CCC[N+](CC)(CC)CCOCC[N+](C)(C)CC.[Br-].[Br-]", "cid": 45731, "name": "Compound_45731", "mw": 420.27 }, { "smiles": "CCCC[N+](C)(C)CCOCC[N+](CC)(CC)CCCC.[Br-].[Br-]", "cid": 45733, "name": "Compound_45733", "mw": 462.36 }, { "smiles": "CCCCCCC[N+](C)(C)CCOCC[N+](CC)(CC)CCCCCCC.[Br-].[Br-]", "cid": 45735, "name": "Compound_45735", "mw": 546.52 }, { "smiles": "CCCCCC[N+](C)(C)CCOCC[N+](CC)(CC)CCCCCC.[Br-].[Br-]", "cid": 45737, "name": "Compound_45737", "mw": 518.46 }, { "smiles": "CC[N+](CC)(CCO)CCOCC[N+](C)(C)CCO.[Br-].[Br-]", "cid": 45739, "name": "Compound_45739", "mw": 438.24 }, { "smiles": "CCCCC[N+](C)(C)CCOCC[N+](CC)(CC)CCCCC.[Br-].[Br-]", "cid": 45741, "name": "Compound_45741", "mw": 490.41 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13.[Cl-]", "cid": 45743, "name": "Compound_45743", "mw": 375.9 }, { "smiles": "CC[N+](C)(CC)C1=CC(=CC=C1)OC(=O)NC.COS(=O)(=O)[O-]", "cid": 45744, "name": "Compound_45744", "mw": 348.42 }, { "smiles": "CC(=O)OCC[N+](=CC1=CN=C(N1C)[N+](=O)[O-])[O-]", "cid": 45745, "name": "Compound_45745", "mw": 256.22 }, { "smiles": "C1=C(C(=CC(=C1O)O)C(=O)O)C(=O)O", "cid": 45746, "name": "Compound_45746", "mw": 198.13 }, { "smiles": "CCCCNC(=O)OC(COC1=CC=CC=C1)CCl", "cid": 45747, "name": "Compound_45747", "mw": 285.77 }, { "smiles": "CC1=CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N", "cid": 45748, "name": "Compound_45748", "mw": 363.83 }, { "smiles": "CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(CC(=O)O)N", "cid": 45749, "name": "Compound_45749", "mw": 1334.56 }, { "smiles": "CC(=O)N(C1=CC=C(C=C1)O)O", "cid": 45750, "name": "Compound_45750", "mw": 167.16 }, { "smiles": "CC[N+](C)(C)CCOCC[N+](CC)(CC)CC.[I-].[I-]", "cid": 45752, "name": "Compound_45752", "mw": 500.25 }, { "smiles": "CC[N+](C)(C)CCOCCC[N+](CC)(CC)CC.[Br-].[Br-]", "cid": 45753, "name": "Compound_45753", "mw": 420.27 }, { "smiles": "CC[N+](C)(C)CCCOCC[N+](CC)(CC)CC.[Br-].[Br-]", "cid": 45755, "name": "Compound_45755", "mw": 420.27 }, { "smiles": "CC[N+](C)(C)CCS(=O)CC[N+](CC)(CC)CC.[Br-].[Br-]", "cid": 45757, "name": "Compound_45757", "mw": 438.31 }, { "smiles": "CC[N+](C)(C)CCSCC[N+](CC)(CC)CC.[Br-].[Br-]", "cid": 45759, "name": "Compound_45759", "mw": 422.31 }, { "smiles": "CC[N+](C)(CC)CCSSCC[N+](C)(CC)CC.[I-].[I-]", "cid": 45761, "name": "Compound_45761", "mw": 548.38 }, { "smiles": "CC[N+](C)(C)CCSSCC[N+](C)(C)CC.[Br-].[Br-]", "cid": 45763, "name": "Compound_45763", "mw": 426.33 }, { "smiles": "CCOC(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[I-]", "cid": 45765, "name": "Compound_45765", "mw": 351.18 }, { "smiles": "CC[N+](CC)(CC)CCOC1=CC=C(C=C1)OCC.[I-]", "cid": 45767, "name": "Compound_45767", "mw": 393.31 }, { "smiles": "C[NH+](C)CCCCCCCC[NH+](C)C.[Cl-].[Cl-]", "cid": 45769, "name": "Compound_45769", "mw": 273.29 }, { "smiles": "CN(C)CCCCCCCCN(C)C", "cid": 45770, "name": "Compound_45770", "mw": 200.37 }, { "smiles": "CCOC(=O)CCCCCCCC(C)F", "cid": 45771, "name": "Compound_45771", "mw": 218.31 }, { "smiles": "CC[N+](C)(CC)CCOCCC[N+](C)(C)C.[Br-].[Br-]", "cid": 45773, "name": "Compound_45773", "mw": 392.22 }, { "smiles": "CC[N+](C)(CC)CCOCCC[N+](C)(C)C.[I-].[I-]", "cid": 45775, "name": "Compound_45775", "mw": 486.22 }, { "smiles": "CC[N+](C)(CC)CCS(=O)CC[N+](C)(C)C.[I-].[I-]", "cid": 45776, "name": "Compound_45776", "mw": 504.26 }, { "smiles": "CC[N+](C)(CC)CCSCC[N+](C)(C)C.[I-].[I-]", "cid": 45778, "name": "Compound_45778", "mw": 488.26 }, { "smiles": "C[N+](C)(C)C1=C(C=CC(=C1)O)O.[Br-]", "cid": 45780, "name": "Compound_45780", "mw": 248.12 }, { "smiles": "CC(C[N+](C)(C)C)(C1=C(C=CC(=C1)OC)OC)O.[Cl-]", "cid": 45782, "name": "Compound_45782", "mw": 289.8 }, { "smiles": "C[N+](C)(C)CC(C1=C(C=CC(=C1)OC)OC)O.[Cl-]", "cid": 45784, "name": "Compound_45784", "mw": 275.78 }, { "smiles": "CC(C(C1=C(C=CC(=C1)OC)OC)O)[N+](C)(C)C.[Cl-]", "cid": 45786, "name": "Compound_45786", "mw": 289.8 }, { "smiles": "CC(CC1=C(C=CC(=C1)OC)OC)[N+](C)(C)C.[Cl-]", "cid": 45788, "name": "Compound_45788", "mw": 273.8 }, { "smiles": "C[N+](C)(CCCl)CCCl.[Cl-]", "cid": 45790, "name": "Compound_45790", "mw": 206.54 }, { "smiles": "CN(C)C(=S)SC1=CC=C(C=C1)[N+](C)(C)C.[I-]", "cid": 45792, "name": "Compound_45792", "mw": 382.34 }, { "smiles": "CC(C)[N+](C)(C)C1=CC(=CC=C1)O.[I-]", "cid": 45794, "name": "Compound_45794", "mw": 307.18 }, { "smiles": "CC1=CC(=C(C=C1[N+](C)(C)C)O)C.[Br-]", "cid": 45796, "name": "Compound_45796", "mw": 260.17 }, { "smiles": "CC1=C(C(=C(C=C1)[N+](C)(C)C)C)O.[Br-]", "cid": 45798, "name": "Compound_45798", "mw": 260.17 }, { "smiles": "CC1=CC(=CC(=C1C)OC)[N+](C)(C)C.[I-]", "cid": 45800, "name": "Compound_45800", "mw": 321.2 }, { "smiles": "CC[N+](C)(C)CCCOCCC[N+](CC)(CC)CC.[Br-].[Br-]", "cid": 45802, "name": "Compound_45802", "mw": 434.3 }, { "smiles": "CC[N+](C)(C)CCOCC[N+](CC)(CC)CC.[Br-].[Br-]", "cid": 45804, "name": "Compound_45804", "mw": 406.25 }, { "smiles": "CC[N+](C)(CC)CCC1=CC=C(C=C1)[N+](C)(CC)CC.[I-].[I-]", "cid": 45805, "name": "Compound_45805", "mw": 532.29 }, { "smiles": "CC[N+](C)(CC)CCCCC1=CC=C(C=C1)[N+](C)(CC)CC.[I-].[I-]", "cid": 45807, "name": "Compound_45807", "mw": 560.35 }, { "smiles": "CC[N+](C)(CC)CCCC1=CC=C(C=C1)[N+](C)(CC)CC.[I-].[I-]", "cid": 45809, "name": "Compound_45809", "mw": 546.32 }, { "smiles": "CC[N+](C)(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)C.[I-]", "cid": 45811, "name": "Compound_45811", "mw": 373.23 }, { "smiles": "CC[N+](C)(CC)C1=CC=CC=C1.[Br-]", "cid": 45813, "name": "Compound_45813", "mw": 244.18 }, { "smiles": "CC[N+](C)(CC)CCCOCCC[N+](C)(C)C.[I-].[I-]", "cid": 45817, "name": "Compound_45817", "mw": 500.25 }, { "smiles": "CC[N+](C)(CC)CCOCC[N+](C)(C)C.[I-].[I-]", "cid": 45819, "name": "Compound_45819", "mw": 472.19 }, { "smiles": "CN1C2CCC1CN(C2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "cid": 45821, "name": "Compound_45821", "mw": 326.87 }, { "smiles": "CCC(=O)N1C2CCC1CN(C2)CCCl", "cid": 45822, "name": "Compound_45822", "mw": 230.74 }, { "smiles": "CN1C2CCC1CN(C2)C(=O)C=CC3=CC=CC=C3", "cid": 45823, "name": "Compound_45823", "mw": 256.35 }, { "smiles": "CN1C2CCC1CN(C2)CC=CC3=CC=CC=C3", "cid": 45825, "name": "Compound_45825", "mw": 242.37 }, { "smiles": "CCC(=O)N1C2CCC1CN(C2)CCC=CC3=CC=CC=C3", "cid": 45826, "name": "Compound_45826", "mw": 298.43 }, { "smiles": "CN1C2CCC1CN(C2)C(=O)C(CO)(C3CCCCC3)C4=CC=CC=C4", "cid": 45827, "name": "Compound_45827", "mw": 356.51 }, { "smiles": "CN1CC2CCC(C1)N2C(=O)C(CO)(C3CCCCC3)C4=CC=CC=C4", "cid": 45828, "name": "Compound_45828", "mw": 356.51 }, { "smiles": "CCC(=O)N1C2CCC1CN(C2)CCC3CCCC3", "cid": 45829, "name": "Compound_45829", "mw": 264.41 }, { "smiles": "CCC(=O)N1C2CCC1CN(C2)CC3CCCC3", "cid": 45830, "name": "Compound_45830", "mw": 250.39 }, { "smiles": "CN1C2CCC1CN(C2)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl", "cid": 45832, "name": "Compound_45832", "mw": 361.32 }, { "smiles": "CCC(=O)N1C2CCCC1CN(C2)C", "cid": 45834, "name": "Compound_45834", "mw": 196.29 }, { "smiles": "CC(=O)N1C2CCC1CN(C2)C", "cid": 45835, "name": "Compound_45835", "mw": 168.24 }, { "smiles": "CN1CC2CCC(C1)N2CCOC(=O)C3=CC=C(C=C3)N", "cid": 45836, "name": "Compound_45836", "mw": 289.38 }, { "smiles": "CCC(=O)N1C2CCC1CN(C2)CCNC3=CC=CC=C3", "cid": 45837, "name": "Compound_45837", "mw": 287.41 }, { "smiles": "CCC(=O)N1C2CCC1CN(C2)CCC(=O)C3=CC=CC=C3", "cid": 45838, "name": "Compound_45838", "mw": 300.4 }, { "smiles": "CCC(=O)N1C2CCC1CN(C2)CC3=CC=CC=C3", "cid": 45839, "name": "Compound_45839", "mw": 258.36 }, { "smiles": "CN1CC2CCC(C1)N2CCCC=O", "cid": 45840, "name": "Compound_45840", "mw": 196.29 }, { "smiles": "CN1CC2CCC(C1)N2C(=O)C3=CC=C(C=C3)Cl", "cid": 45841, "name": "Compound_45841", "mw": 264.76 }, { "smiles": "CN1CC2CCC(C1)N2C(C3=CC=CC=C3)C4=CC=CC=C4Cl", "cid": 45844, "name": "Compound_45844", "mw": 326.87 }, { "smiles": "C[NH+](C)C1CCCC2=C1C=CC(=C2OC)Cl.[Cl-]", "cid": 45845, "name": "Compound_45845", "mw": 276.21 }, { "smiles": "CN(C)C1CCCC2=C1C=CC(=C2OC)Cl", "cid": 45846, "name": "Compound_45846", "mw": 239.75 }, { "smiles": "CC1=CC=C(C=C1)COC2=C3CCCC(C3=C(C=C2)Cl)[NH+](C)C.[Cl-]", "cid": 45847, "name": "Compound_45847", "mw": 366.33 }, { "smiles": "CC1=CC=C(C=C1)COC2=C3CCCC(C3=C(C=C2)Cl)N(C)C", "cid": 45848, "name": "Compound_45848", "mw": 329.87 }, { "smiles": "CCCOC1=C2CCCC(C2=C(C=C1)Cl)[NH+](C)C.[Cl-]", "cid": 45849, "name": "Compound_45849", "mw": 304.26 }, { "smiles": "CCCOC1=C2CCCC(C2=C(C=C1)Cl)N(C)C", "cid": 45850, "name": "Compound_45850", "mw": 267.8 }, { "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)Cl)OCC#C.[Cl-]", "cid": 45851, "name": "Compound_45851", "mw": 300.23 }, { "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)Cl)OCC#C", "cid": 45852, "name": "Compound_45852", "mw": 263.77 }, { "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)Cl)OCC3=CC(=CC=C3)C(F)(F)F.[Br-]", "cid": 45853, "name": "Compound_45853", "mw": 464.75 }, { "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)Cl)OCC3=CC(=CC=C3)C(F)(F)F", "cid": 45854, "name": "Compound_45854", "mw": 383.84 }, { "smiles": "CC[NH+](CC#C)C1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", "cid": 45855, "name": "Compound_45855", "mw": 314.26 }, { "smiles": "CCN(CC#C)C1CCCC2=C(C=CC(=C12)Cl)OC", "cid": 45856, "name": "Compound_45856", "mw": 277.8 }, { "smiles": "CC(C)[NH2+]C1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", "cid": 45857, "name": "Compound_45857", "mw": 290.23 }, { "smiles": "CC(C)NC1CCCC2=C(C=CC(=C12)Cl)OC", "cid": 45858, "name": "Compound_45858", "mw": 253.77 }, { "smiles": "CC(C)[NH+](C)C1CCCC2=C(C=CC(=C12)Cl)OC.[Br-]", "cid": 45859, "name": "Compound_45859", "mw": 348.71 }, { "smiles": "CC(C)N(C)C1CCCC2=C(C=CC(=C12)Cl)OC", "cid": 45860, "name": "Compound_45860", "mw": 267.8 }, { "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)Cl)O.[I-]", "cid": 45861, "name": "Compound_45861", "mw": 353.63 }, { "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)Cl)O", "cid": 45862, "name": "Compound_45862", "mw": 225.72 }, { "smiles": "C[NH+](C)C1CCCC2=C1C=CC(=C2O)Cl.[I-]", "cid": 45863, "name": "Compound_45863", "mw": 353.63 }, { "smiles": "CN(C)C1CCCC2=C1C=CC(=C2O)Cl", "cid": 45864, "name": "Compound_45864", "mw": 225.72 }, { "smiles": "C1=CC2=C(C(=C1)[N+](=O)[O-])C(=CC(=C2O)[N+](=O)[O-])[N+](=O)[O-]", "cid": 45865, "name": "Compound_45865", "mw": 279.16 }, { "smiles": "C[NH2+]C1CC[C@@](C2=CC=CC=C12)(C#N)C3=CC=CC=C3.[Cl-]", "cid": 45866, "name": "Compound_45866", "mw": 298.82 }, { "smiles": "CNC1CC[C@@](C2=CC=CC=C12)(C#N)C3=CC=CC=C3", "cid": 45867, "name": "Compound_45867", "mw": 262.36 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C=C(C2=O)N(CCCl)CCCl", "cid": 45868, "name": "Compound_45868", "mw": 298.17 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2O)NC3=CC=C(C=C3)N(CCCl)CCCl", "cid": 45869, "name": "Compound_45869", "mw": 375.3 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2N=NC3=CC(=CC4=CC=CC=C43)N", "cid": 45870, "name": "Compound_45870", "mw": 297.36 }, { "smiles": "CC(CC1=CC=CC=C1)NC2=CC3=CC=CC=C3C=C2", "cid": 45871, "name": "Compound_45871", "mw": 261.37 }, { "smiles": "CC(=O)NC1=C2C(CCCC2=C(C=C1)OC)[NH+](C)C.[Cl-]", "cid": 45872, "name": "Compound_45872", "mw": 298.81 }, { "smiles": "CC(=O)NC1=C2C(CCCC2=C(C=C1)OC)N(C)C", "cid": 45873, "name": "Compound_45873", "mw": 262.35 }, { "smiles": "CC(=O)C1=C2C(CCCC2=C(C=C1)OC)N(C)C", "cid": 45874, "name": "Compound_45874", "mw": 247.34 }, { "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)Cl)OCC=C.[Cl-]", "cid": 45875, "name": "Compound_45875", "mw": 302.25 }, { "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)Cl)OCC=C", "cid": 45876, "name": "Compound_45876", "mw": 265.78 }, { "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)Cl)OCC3=CC=CC=C3.[Cl-]", "cid": 45877, "name": "Compound_45877", "mw": 352.31 }, { "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)Cl)OCC3=CC=CC=C3", "cid": 45878, "name": "Compound_45878", "mw": 315.84 }, { "smiles": "COC1=C2CCCC(C2=C(C=C1)Br)[NH3+].[Cl-]", "cid": 45879, "name": "Compound_45879", "mw": 292.6 }, { "smiles": "COC1=C2CCCC(C2=C(C=C1)Br)N", "cid": 45880, "name": "Compound_45880", "mw": 256.14 }, { "smiles": "CCCCOC1=C2CCCC(C2=C(C=C1)Cl)[NH+](C)C.[Cl-]", "cid": 45881, "name": "Compound_45881", "mw": 318.29 }, { "smiles": "CCCCOC1=C2CCCC(C2=C(C=C1)Cl)N(C)C", "cid": 45882, "name": "Compound_45882", "mw": 281.83 }, { "smiles": "CCCC(=O)C1=C2C(CCCC2=C(C=C1)OC)N(C)C", "cid": 45883, "name": "Compound_45883", "mw": 275.39 }, { "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)Cl)OCC3=CC(=CC=C3)Cl.[Br-]", "cid": 45884, "name": "Compound_45884", "mw": 431.2 }, { "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)Cl)OCC3=CC(=CC=C3)Cl", "cid": 45885, "name": "Compound_45885", "mw": 350.29 }, { "smiles": "C[NH+](C)C1CCCC2=C(C=C(C(=C12)OC)OC)Cl.[Cl-]", "cid": 45886, "name": "Compound_45886", "mw": 306.23 }, { "smiles": "CN(C)C1CCCC2=C(C=C(C(=C12)OC)OC)Cl", "cid": 45887, "name": "Compound_45887", "mw": 269.77 }, { "smiles": "C[NH2+]C1CCCC2=C(C=C(C(=C12)OC)OC)Cl.[Cl-]", "cid": 45888, "name": "Compound_45888", "mw": 292.21 }, { "smiles": "CNC1CCCC2=C(C=C(C(=C12)OC)OC)Cl", "cid": 45889, "name": "Compound_45889", "mw": 255.74 }, { "smiles": "CCCCCCCCCCCCOC1=C2CCCC(C2=C(C=C1)Cl)[NH+](C)C.[Cl-]", "cid": 45890, "name": "Compound_45890", "mw": 430.5 }, { "smiles": "CCCCCCCCCCCCOC1=C2CCCC(C2=C(C=C1)Cl)N(C)C", "cid": 45891, "name": "Compound_45891", "mw": 394.04 }, { "smiles": "CCOC1=C2CCCC(C2=C(C=C1)Cl)[NH+](C)C.[Cl-]", "cid": 45892, "name": "Compound_45892", "mw": 290.23 }, { "smiles": "CCOC1=C2CCCC(C2=C(C=C1)Cl)N(C)C", "cid": 45893, "name": "Compound_45893", "mw": 253.77 }, { "smiles": "CC(C)OC1=C2CCCC(C2=C(C=C1)Cl)[NH+](C)C.[Cl-]", "cid": 45894, "name": "Compound_45894", "mw": 304.26 }, { "smiles": "CC(C)OC1=C2CCCC(C2=C(C=C1)Cl)N(C)C", "cid": 45895, "name": "Compound_45895", "mw": 267.8 }, { "smiles": "CCCCC[NH+](CCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCC.[Cl-]", "cid": 45896, "name": "Compound_45896", "mw": 391.0 }, { "smiles": "CCCCCN(CCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCC", "cid": 45897, "name": "Compound_45897", "mw": 354.54 }, { "smiles": "CCCCC[NH+](CCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", "cid": 45898, "name": "Compound_45898", "mw": 376.97 }, { "smiles": "CCCCCN(CCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC", "cid": 45899, "name": "Compound_45899", "mw": 340.51 }, { "smiles": "CCC[NH+](CCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", "cid": 45900, "name": "Compound_45900", "mw": 320.86 }, { "smiles": "CCCN(CCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC", "cid": 45901, "name": "Compound_45901", "mw": 284.4 }, { "smiles": "CC[NH+](C1=CC=CC=C1C)C(=N)C2=CC=C(C3=CC=CC=C32)OC.[Cl-]", "cid": 45902, "name": "Compound_45902", "mw": 354.88 }, { "smiles": "CCN(C1=CC=CC=C1C)C(=N)C2=CC=C(C3=CC=CC=C32)OC", "cid": 45903, "name": "Compound_45903", "mw": 318.42 }, { "smiles": "C1=CC=C2C(=O)C=CC(=NC3=CC=C(C=C3)N(CCCl)CCCl)C2=C1", "cid": 45904, "name": "Compound_45904", "mw": 373.28 }, { "smiles": "C1CCC2=CC3=C(C=C2C1)N=C(S3)N", "cid": 45906, "name": "Compound_45906", "mw": 204.3 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=CC2=CC=CC=C21.[Cl-]", "cid": 45907, "name": "Compound_45907", "mw": 307.82 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=CC2=CC=CC=C21", "cid": 45908, "name": "Compound_45908", "mw": 271.36 }, { "smiles": "CCN(CC)CCCC(C)NC1=CC(=CC2=C1NCCC2)OC.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O", "cid": 45909, "name": "Compound_45909", "mw": 707.87 }, { "smiles": "CCN(CC)CCCC(C)NC1=CC(=CC2=C1NCCC2)OC", "cid": 45910, "name": "Compound_45910", "mw": 319.49 }, { "smiles": "CC1C(CC(=O)C2=CC=CC=C12)C(=O)O", "cid": 45911, "name": "Compound_45911", "mw": 204.22 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1CCCC2=CC=CC=C12.[Cl-]", "cid": 45912, "name": "Compound_45912", "mw": 311.85 }, { "smiles": "CCN(CC)CCOC(=O)C1CCCC2=CC=CC=C12", "cid": 45913, "name": "Compound_45913", "mw": 275.39 }, { "smiles": "C[NH+](C)C1CC[C@](C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)OC.[Cl-]", "cid": 45914, "name": "Compound_45914", "mw": 345.87 }, { "smiles": "CN(C)C1CC[C@](C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)OC", "cid": 45915, "name": "Compound_45915", "mw": 309.41 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)OCCO", "cid": 45916, "name": "Compound_45916", "mw": 204.22 }, { "smiles": "CC1(OCC(O1)CO)C(C)(C)C", "cid": 45917, "name": "Compound_45917", "mw": 174.24 }, { "smiles": "CC1(OCC(O1)CO)CCl", "cid": 45918, "name": "Compound_45918", "mw": 166.6 }, { "smiles": "CCC(CC)C1(OCC(O1)CO)C", "cid": 45919, "name": "Compound_45919", "mw": 188.27 }, { "smiles": "CN1CCC2=CC3=C(C=C2C1C4=CC(=C(C(=C4)OC)OC)OC)OCO3", "cid": 45920, "name": "Compound_45920", "mw": 357.41 }, { "smiles": "COC1=CC=C(C=C1)CC[NH2+]CCC2=CC=C(C=C2)OC.[Cl-]", "cid": 45921, "name": "Compound_45921", "mw": 321.85 }, { "smiles": "COC1=CC=C(C=C1)CCNCCC2=CC=C(C=C2)OC", "cid": 45922, "name": "Compound_45922", "mw": 285.39 }, { "smiles": "C1=CC(=CC=C1NC2=CC=C(C=C2)O)N(CCCl)CCCl", "cid": 45923, "name": "Compound_45923", "mw": 325.24 }, { "smiles": "CC1=CC(=CC(=C1O)C)NC2=CC=C(C=C2)N(CCCl)CCCl", "cid": 45924, "name": "Compound_45924", "mw": 353.29 }, { "smiles": "CC1=C(C=CC(=C1)NC2=CC=C(C=C2)N(CCCl)CCCl)O", "cid": 45925, "name": "Compound_45925", "mw": 339.27 }, { "smiles": "C[NH+](C)CCCN(C1=CC=CC=C1)C2=CC=CC=C2SC.[Cl-]", "cid": 45926, "name": "Compound_45926", "mw": 336.93 }, { "smiles": "CN(C)CCCN(C1=CC=CC=C1)C2=CC=CC=C2SC", "cid": 45927, "name": "Compound_45927", "mw": 300.47 }, { "smiles": "CCCCCCCCCCCC(=O)NC(CO)(CO)CO", "cid": 45928, "name": "Compound_45928", "mw": 303.44 }, { "smiles": "C(CCCCCC(=N)N)CCCCC(=N)N", "cid": 45930, "name": "Compound_45930", "mw": 226.37 }, { "smiles": "CC(C(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4(C(CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O)OC(=O)C", "cid": 45931, "name": "Compound_45931", "mw": 518.6 }, { "smiles": "CCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O", "cid": 45932, "name": "Compound_45932", "mw": 474.59 }, { "smiles": "CCN(CC)CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O", "cid": 45933, "name": "Compound_45933", "mw": 517.66 }, { "smiles": "CC(C)C(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O", "cid": 45934, "name": "Compound_45934", "mw": 474.59 }, { "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)CC6=CC=CC=C6)C=O)O", "cid": 45935, "name": "Compound_45935", "mw": 522.64 }, { "smiles": "CCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O", "cid": 45936, "name": "Compound_45936", "mw": 488.62 }, { "smiles": "CC(C)CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O", "cid": 45937, "name": "Compound_45937", "mw": 488.62 }, { "smiles": "CC(C)CC(=O)OC(C)C(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O", "cid": 45938, "name": "Compound_45938", "mw": 560.68 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)N(C=O)N2CC3CCC2CC3", "cid": 45939, "name": "Compound_45939", "mw": 308.4 }, { "smiles": "CC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O)C", "cid": 45940, "name": "Compound_45940", "mw": 380.45 }, { "smiles": "C1=CC=C2C(=C1)C(=C(C(=C2Cl)Cl)O)Cl", "cid": 45941, "name": "Compound_45941", "mw": 247.51 }, { "smiles": "C1=CC2=C(C(=C1)Br)C(=C(C(=C2Br)O)Br)Br", "cid": 45942, "name": "Compound_45942", "mw": 459.76 }, { "smiles": "C1=CC=C2C=C(C(=CC2=C1)O)Br", "cid": 45943, "name": "Compound_45943", "mw": 223.07 }, { "smiles": "C1=CC=C2C=C(C(=CC2=C1)O)Cl", "cid": 45944, "name": "Compound_45944", "mw": 178.62 }, { "smiles": "C1=CC2=C(C(=C1)Br)C(=C(C=C2)O)Br", "cid": 45945, "name": "Compound_45945", "mw": 301.96 }, { "smiles": "C1=CC2=C(C=CC(=C2Cl)O)C=C1Cl", "cid": 45946, "name": "Compound_45946", "mw": 213.06 }, { "smiles": "CCCCC(C)C1(OCC(O1)CO)C", "cid": 45947, "name": "Compound_45947", "mw": 202.29 }, { "smiles": "CC[NH+](CC)CC(C1=CC2=C(C=C1)OC3=CC=CC=C32)O.[Cl-]", "cid": 45948, "name": "Compound_45948", "mw": 319.83 }, { "smiles": "CCN(CC)CC(C1=CC2=C(C=C1)OC3=CC=CC=C32)O", "cid": 45949, "name": "Compound_45949", "mw": 283.37 }, { "smiles": "C(CF)OP(OCCF)OCCF", "cid": 45950, "name": "Compound_45950", "mw": 220.13 }, { "smiles": "CC(C)CC(CC(C)C)OCCOCCO", "cid": 45951, "name": "Compound_45951", "mw": 232.36 }, { "smiles": "CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])O", "cid": 45952, "name": "Compound_45952", "mw": 317.26 }, { "smiles": "CC1=CC(=C(C=C1)C)NC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])O", "cid": 45953, "name": "Compound_45953", "mw": 286.29 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])O", "cid": 45954, "name": "Compound_45954", "mw": 286.29 }, { "smiles": "C[N+](C)(C)CCOC(=O)NCC=C.[Cl-]", "cid": 45955, "name": "Compound_45955", "mw": 222.72 }, { "smiles": "CCN(CC)C(=O)OCC[N+](C)(C)C.[I-]", "cid": 45957, "name": "Compound_45957", "mw": 330.21 }, { "smiles": "CC(C)C1=C(C=CC(=C1)[N+](C)(C)C)OC(=O)N(C)C.[I-]", "cid": 45959, "name": "Compound_45959", "mw": 392.28 }, { "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", "cid": 45961, "name": "Compound_45961", "mw": 392.28 }, { "smiles": "CC(C)C1=C(C=C(C=C1)[N+](C)(C)C)OC(=O)NC.[I-]", "cid": 45963, "name": "Compound_45963", "mw": 378.25 }, { "smiles": "CC(C)C1=C(C=CC(=C1)[N+](C)(C)C)OC(=O)NC.[I-]", "cid": 45965, "name": "Compound_45965", "mw": 378.25 }, { "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)NC2=CC=CC=C2)[N+](C)(C)C.[I-]", "cid": 45967, "name": "Compound_45967", "mw": 440.33 }, { "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)N2CCCCC2)[N+](C)(C)C.[I-]", "cid": 45969, "name": "Compound_45969", "mw": 432.35 }, { "smiles": "CNC(=O)OC1=C(C=CC(=C1)[N+](C)(C)C)C2CCCCC2.[I-]", "cid": 45971, "name": "Compound_45971", "mw": 418.32 }, { "smiles": "CN(C)C(=O)OC1=CC(=C(C=C1)[N+](C)(C)C)C2CCCC2.[I-]", "cid": 45973, "name": "Compound_45973", "mw": 418.32 }, { "smiles": "CNC(=O)OC1=CC(=C(C=C1)[N+](C)(C)C)C2CCCC2.[I-]", "cid": 45975, "name": "Compound_45975", "mw": 404.29 }, { "smiles": "C[N+](C)(C)CCCCCCCCCCOC(=O)N.[Cl-]", "cid": 45977, "name": "Compound_45977", "mw": 294.87 }, { "smiles": "CC(C)C1=CC(=CC(=C1OC(=O)NC)C(C)C)[N+](C)(C)C.[I-]", "cid": 45979, "name": "Compound_45979", "mw": 420.34 }, { "smiles": "CC1=CC(=C(C=C1)OC(=O)NC)C(C)[N+](C)(C)C.[I-]", "cid": 45981, "name": "Compound_45981", "mw": 378.25 }, { "smiles": "CC1=CC(=C(C(=C1)[N+](C)(C)C)O)C.[Br-]", "cid": 45983, "name": "Compound_45983", "mw": 260.17 }, { "smiles": "CCC(C1=CC(=CC=C1)OC(=O)NC)[N+](C)(C)C.[I-]", "cid": 45985, "name": "Compound_45985", "mw": 378.25 }, { "smiles": "CCC1=CC(=C(C=C1)[N+](C)(C)C)OC(=O)N(C)C.[I-]", "cid": 45987, "name": "Compound_45987", "mw": 378.25 }, { "smiles": "CCC1=C(C=CC(=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", "cid": 45989, "name": "Compound_45989", "mw": 378.25 }, { "smiles": "CCC1=CC(=C(C=C1)[N+](C)(C)C)OC(=O)NC.[I-]", "cid": 45991, "name": "Compound_45991", "mw": 364.23 }, { "smiles": "CCC1=C(C=CC(=C1)OC(=O)NC)[N+](C)(C)C.[I-]", "cid": 45993, "name": "Compound_45993", "mw": 364.23 }, { "smiles": "CCC1=C(C=C(C=C1)OC(=O)NC)[N+](C)(C)C.[I-]", "cid": 45995, "name": "Compound_45995", "mw": 364.23 }, { "smiles": "CCC1=C(C=CC(=C1)OC(=O)N2CCCCC2)[N+](C)(C)C.[I-]", "cid": 45997, "name": "Compound_45997", "mw": 418.32 }, { "smiles": "C[N+](C)(CCCCCC[N+](C)(C)CCN1C2=CC=CC=C2SC3=CC=CC=C31)CCN4C5=CC=CC=C5SC6=CC=CC=C64.[Br-].[Br-]", "cid": 45999, "name": "Compound_45999", "mw": 784.77 }, { "smiles": "CC[N+](C)(CC)CC1=CC=CC=C1OC(=O)N(C)C.[I-]", "cid": 46001, "name": "Compound_46001", "mw": 392.28 }, { "smiles": "C[N+](C)(C)CC1=CC=CC=C1O.[Br-]", "cid": 46003, "name": "Compound_46003", "mw": 246.15 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)C[N+](C)(C)C.[I-]", "cid": 46005, "name": "Compound_46005", "mw": 350.2 }, { "smiles": "CNC(=O)N(C)C(=O)OC1=CC=CC=C1C[N+](C)(C)C.[I-]", "cid": 46007, "name": "Compound_46007", "mw": 407.25 }, { "smiles": "CCCCC1=C(C=CC(=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", "cid": 46009, "name": "Compound_46009", "mw": 406.31 }, { "smiles": "CC(C)(C)C1=CC(=C(C=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", "cid": 46011, "name": "Compound_46011", "mw": 406.31 }, { "smiles": "CCCCC1=C(C=CC(=C1)OC(=O)NC)[N+](C)(C)C.[I-]", "cid": 46013, "name": "Compound_46013", "mw": 392.28 }, { "smiles": "C[N+](C)(C)CCCCOC(=O)N.[Cl-]", "cid": 46015, "name": "Compound_46015", "mw": 210.7 }, { "smiles": "CC1=C(C=C(C=C1OC(=O)N(CCCl)CCCl)C(C)C)[N+](C)(C)C.[Cl-]", "cid": 46017, "name": "Compound_46017", "mw": 411.8 }, { "smiles": "CC1=C(C=C(C=C1OC(=O)N(C)C)C(C)C)[N+](C)(C)C.[I-]", "cid": 46019, "name": "Compound_46019", "mw": 406.31 }, { "smiles": "CNC(=O)OC1=C(C=CC(=C1)[N+](C)(C)C)Cl.[I-]", "cid": 46021, "name": "Compound_46021", "mw": 370.62 }, { "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)NC)[N+](C)(C)CC=C.[Br-]", "cid": 46023, "name": "Compound_46023", "mw": 357.29 }, { "smiles": "CC[N+](C)(C)C1=C(C=C(C=C1)OC(=O)N(C)C)C(C)C.[I-]", "cid": 46025, "name": "Compound_46025", "mw": 406.31 }, { "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)N(C)C)[N+](C)(C)C.[Cl-]", "cid": 46027, "name": "Compound_46027", "mw": 300.83 }, { "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)NC)[N+](C)(C)C.[Cl-]", "cid": 46028, "name": "Compound_46028", "mw": 286.8 }, { "smiles": "CC(C)C1=C(C=CC(=C1)O)[N+](C)(C)C.[I-]", "cid": 46030, "name": "Compound_46030", "mw": 321.2 }, { "smiles": "CC[N+](C)(C)CCCCC1=CC=C(C=C1)[N+](C)(C)CC.[I-].[I-]", "cid": 46032, "name": "Compound_46032", "mw": 532.29 }, { "smiles": "CC[N+](C)(C)CCCC1=CC=C(C=C1)[N+](C)(C)CC.[I-].[I-]", "cid": 46034, "name": "Compound_46034", "mw": 518.26 }, { "smiles": "CC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CC.[Br-].[Br-]", "cid": 46036, "name": "Compound_46036", "mw": 478.27 }, { "smiles": "CC[N+](C)(C)C1=CC(=CC=C1)OC(=O)NC.[I-]", "cid": 46038, "name": "Compound_46038", "mw": 350.2 }, { "smiles": "CC[N+](C)(C)CCOCC[N+](C)(C)C.[I-].[I-]", "cid": 46040, "name": "Compound_46040", "mw": 458.17 }, { "smiles": "CCC[N+](C)(CC)CCOCC[N+](C)(C)C.[I-].[I-]", "cid": 46042, "name": "Compound_46042", "mw": 486.22 }, { "smiles": "C[N+](C)(C)CC(=O)OCCF.[Cl-]", "cid": 46044, "name": "Compound_46044", "mw": 199.65 }, { "smiles": "C[N+](C)(C)C1=CC=CC(=C1)C=O.[I-]", "cid": 46046, "name": "Compound_46046", "mw": 291.13 }, { "smiles": "CCCCCCCCCCCCCCCCC[N+](C)(C)C.COS(=O)(=O)[O-]", "cid": 46048, "name": "Compound_46048", "mw": 409.68 }, { "smiles": "CC[N+](C)(CC)CCCCCCC[N+](C)(CC)CC.[Br-].[Br-]", "cid": 46050, "name": "Compound_46050", "mw": 432.33 }, { "smiles": "CC[N+](C)(C)CCCCCCC[N+](C)(C)CC.[Br-].[Br-]", "cid": 46052, "name": "Compound_46052", "mw": 404.27 }, { "smiles": "CC[N+](CC)(CC)CCCCCCC[N+](CC)(CC)CC.[Br-].[Br-]", "cid": 46054, "name": "Compound_46054", "mw": 460.38 }, { "smiles": "CC[N+](CC)(CCCCCC[N+](CC)(CC)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]", "cid": 46056, "name": "Compound_46056", "mw": 718.66 }, { "smiles": "CC[N+](C)(CC)CCCCCC[N+](C)(CC)CC.[Br-].[Br-]", "cid": 46058, "name": "Compound_46058", "mw": 418.3 }, { "smiles": "C[N+](C)(CCCCCC[N+](C)(C)CCC1C2=CC=CC=C2CC3=CC=CC=C13)CCC4C5=CC=CC=C5CC6=CC=CC=C46.[Br-].[Br-]", "cid": 46060, "name": "Compound_46060", "mw": 746.72 }, { "smiles": "CNC(=O)OC1=CC2=C(C=C1)C3=C([NH+]2C)C=NC=C3.[Cl-]", "cid": 46062, "name": "Compound_46062", "mw": 291.74 }, { "smiles": "CNC(=O)OC1=CC2=C(C=C1)C3=C(N2C)C=NC=C3", "cid": 46063, "name": "Compound_46063", "mw": 255.28 }, { "smiles": "CN(C(=O)OCCCl)N=O", "cid": 46064, "name": "Compound_46064", "mw": 166.56 }, { "smiles": "CN(C(=O)OCCF)N=O", "cid": 46065, "name": "Compound_46065", "mw": 150.11 }, { "smiles": "CNC(=O)OC1=CC=CC2=C1[NH+]=CC=C2.[Cl-]", "cid": 46066, "name": "Compound_46066", "mw": 238.67 }, { "smiles": "CNC(=O)OC1=CC=CC2=C1N=CC=C2", "cid": 46067, "name": "Compound_46067", "mw": 202.21 }, { "smiles": "CNC(=O)OC1=CC2=C(C=C1)C(CCC2)[NH+](C)C.[Br-]", "cid": 46068, "name": "Compound_46068", "mw": 329.24 }, { "smiles": "CNC(=O)OC1=CC2=C(C=C1)C(CCC2)N(C)C", "cid": 46069, "name": "Compound_46069", "mw": 248.33 }, { "smiles": "CNC(=O)OC1=C(C2=C(C[NH+](CC2)C)C=C1)OC(=O)NC.[Cl-]", "cid": 46070, "name": "Compound_46070", "mw": 329.78 }, { "smiles": "CNC(=O)OC1=C(C2=C(CN(CC2)C)C=C1)OC(=O)NC", "cid": 46071, "name": "Compound_46071", "mw": 293.32 }, { "smiles": "CNC(=O)OC1=C(C=C2C[NH+](CCC2=C1)C)OC(=O)NC.[Cl-]", "cid": 46072, "name": "Compound_46072", "mw": 329.78 }, { "smiles": "CNC(=O)OC1=C(C=C2CN(CCC2=C1)C)OC(=O)NC", "cid": 46073, "name": "Compound_46073", "mw": 293.32 }, { "smiles": "CNC(=O)OC1=CC2=C(CCC[NH+]2C)C=C1.[Cl-]", "cid": 46074, "name": "Compound_46074", "mw": 256.73 }, { "smiles": "CNC(=O)OC1=CC2=C(CCCN2C)C=C1", "cid": 46075, "name": "Compound_46075", "mw": 220.27 }, { "smiles": "CC1CCCCN1CCCOC(=O)NC2=CC=CC3=CC=CC=C32", "cid": 46076, "name": "Compound_46076", "mw": 326.44 }, { "smiles": "CCCCCCCCS(=O)(=O)NC(=O)OCC", "cid": 46077, "name": "Compound_46077", "mw": 265.38 }, { "smiles": "CC(C)OC(=O)NCCC1=CC=CC=C1", "cid": 46078, "name": "Compound_46078", "mw": 207.27 }, { "smiles": "C[NH+](C)C1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2.[Cl-]", "cid": 46079, "name": "Compound_46079", "mw": 292.77 }, { "smiles": "CN(C)C1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2", "cid": 46080, "name": "Compound_46080", "mw": 256.3 }, { "smiles": "CC[N+](C)(CCO)CCO.[Cl-]", "cid": 46081, "name": "Compound_46081", "mw": 183.68 }, { "smiles": "CC[N+](C)(C)CCOC(C)C[N+](C)(C)CC.[Br-].[Br-]", "cid": 46083, "name": "Compound_46083", "mw": 392.22 }, { "smiles": "CC[N+](C)(C)CCOC(C)C[N+](C)(C)CC.[I-].[I-]", "cid": 46085, "name": "Compound_46085", "mw": 486.22 }, { "smiles": "CC[N+](C)(C)CCOC(C)C[N+](CC)(CC)CC.[I-].[I-]", "cid": 46086, "name": "Compound_46086", "mw": 514.27 }, { "smiles": "CC[N+](C)(C)CCC1=CC=C(C=C1)[N+](C)(C)CC.[I-].[I-]", "cid": 46088, "name": "Compound_46088", "mw": 504.24 }, { "smiles": "CC(C1=CC(=C(C=C1)OC)OC(=O)NC)[NH+](C)C.[Cl-]", "cid": 46090, "name": "Compound_46090", "mw": 288.77 }, { "smiles": "CC(C1=CC(=C(C=C1)OC)OC(=O)NC)N(C)C", "cid": 46091, "name": "Compound_46091", "mw": 252.31 }, { "smiles": "CC(C1=CC(=CC=C1)OC(=O)NC)[NH+](C)C.[Cl-]", "cid": 46092, "name": "Compound_46092", "mw": 258.75 }, { "smiles": "CC(C1=CC(=CC=C1)OC(=O)NC)N(C)C", "cid": 46093, "name": "Compound_46093", "mw": 222.29 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)CC[NH+](C)C.[Cl-]", "cid": 46094, "name": "Compound_46094", "mw": 258.75 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)CCN(C)C", "cid": 46095, "name": "Compound_46095", "mw": 222.29 }, { "smiles": "CNC(=O)OC1=CC=C(C=C1)CC[NH+](C)C.[Cl-]", "cid": 46096, "name": "Compound_46096", "mw": 258.75 }, { "smiles": "CNC(=O)OC1=CC=C(C=C1)CCN(C)C", "cid": 46097, "name": "Compound_46097", "mw": 222.29 }, { "smiles": "CC1=CC(=C(C=C1)OC(=O)NC)C(C)[NH+](C)C.[Cl-]", "cid": 46098, "name": "Compound_46098", "mw": 272.78 }, { "smiles": "CC1=CC(=C(C=C1)OC(=O)NC)C(C)N(C)C", "cid": 46099, "name": "Compound_46099", "mw": 236.31 }, { "smiles": "CC1=CC(=C(C=C1)C[NH+](C)C)OC(=O)NC.[Cl-]", "cid": 46100, "name": "Compound_46100", "mw": 258.75 }, { "smiles": "CC1=CC(=C(C=C1)CN(C)C)OC(=O)NC", "cid": 46101, "name": "Compound_46101", "mw": 222.29 }, { "smiles": "CC1=CC(=C(C=C1)OC(=O)NC)C[NH+](C)C.[Cl-]", "cid": 46102, "name": "Compound_46102", "mw": 258.75 }, { "smiles": "CC1=CC(=C(C=C1)OC(=O)NC)CN(C)C", "cid": 46103, "name": "Compound_46103", "mw": 222.29 }, { "smiles": "CC(C1=CC=C(C=C1)OC(=O)NC)[NH+](C)C.[Cl-]", "cid": 46104, "name": "Compound_46104", "mw": 258.75 }, { "smiles": "CC(C1=CC=C(C=C1)OC(=O)NC)N(C)C", "cid": 46105, "name": "Compound_46105", "mw": 222.29 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)[NH+](C)C.[Cl-]", "cid": 46106, "name": "Compound_46106", "mw": 230.69 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)N(C)C", "cid": 46107, "name": "Compound_46107", "mw": 194.23 }, { "smiles": "CCC(C1=CC=CC=C1OC(=O)NC)[NH+](C)C.[Cl-]", "cid": 46108, "name": "Compound_46108", "mw": 272.78 }, { "smiles": "CCC(C1=CC=CC=C1OC(=O)NC)N(C)C", "cid": 46109, "name": "Compound_46109", "mw": 236.31 }, { "smiles": "CCC(C1=CC(=CC=C1)OC(=O)NC)[NH+](C)C.[Cl-]", "cid": 46110, "name": "Compound_46110", "mw": 272.78 }, { "smiles": "CCC(C1=CC(=CC=C1)OC(=O)NC)N(C)C", "cid": 46111, "name": "Compound_46111", "mw": 236.31 }, { "smiles": "CNC(=O)OC1=CC=C(C=C1)CCC[NH+](C)C.[Cl-]", "cid": 46112, "name": "Compound_46112", "mw": 272.78 }, { "smiles": "CNC(=O)OC1=CC=C(C=C1)CCCN(C)C", "cid": 46113, "name": "Compound_46113", "mw": 236.31 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)C[NH+](C)C.[Cl-]", "cid": 46114, "name": "Compound_46114", "mw": 244.72 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)CN(C)C", "cid": 46115, "name": "Compound_46115", "mw": 208.26 }, { "smiles": "CNC(=O)OC1=CC=C(C=C1)C[NH+](C)C.[Cl-]", "cid": 46116, "name": "Compound_46116", "mw": 244.72 }, { "smiles": "CNC(=O)OC1=CC=C(C=C1)CN(C)C", "cid": 46117, "name": "Compound_46117", "mw": 208.26 }, { "smiles": "CC1=C(C=C(C=C1)OC(=O)NC)[NH+](C)C.[Cl-]", "cid": 46118, "name": "Compound_46118", "mw": 244.72 }, { "smiles": "CC1=C(C(=CC=C1)C[NH+](C)C)OC(=O)NC.[Cl-]", "cid": 46119, "name": "Compound_46119", "mw": 258.75 }, { "smiles": "CC1=C(C(=CC=C1)CN(C)C)OC(=O)NC", "cid": 46120, "name": "Compound_46120", "mw": 222.29 }, { "smiles": "CC1=CC(=C(C=C1[NH+](C)C)OC(=O)NC)C.[Cl-]", "cid": 46121, "name": "Compound_46121", "mw": 258.75 }, { "smiles": "CC1=CC(=C(C=C1N(C)C)OC(=O)NC)C", "cid": 46122, "name": "Compound_46122", "mw": 222.29 }, { "smiles": "CNC(=O)OC1=C(C2=C(C=C1)C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 46123, "name": "Compound_46123", "mw": 291.22 }, { "smiles": "CNC(=O)OC1=C(C=C(C2=CC=CC=C21)[N+](=O)[O-])[N+](=O)[O-]", "cid": 46124, "name": "Compound_46124", "mw": 291.22 }, { "smiles": "CC1=CC(=C(C=C1OC(=O)NC)C(C)C)OC(=O)NC", "cid": 46125, "name": "Compound_46125", "mw": 280.32 }, { "smiles": "CCCC[N+](C)(CCCC)C1=CC(=CC=C1)OC(=O)NC.[I-]", "cid": 46126, "name": "Compound_46126", "mw": 420.33 }, { "smiles": "CCCC[N+](CCC)(CCC)CCC.[OH-]", "cid": 46128, "name": "Compound_46128", "mw": 217.4 }, { "smiles": "CCCOC1=CC(=C(C=C1)NC(=O)OCCN(C)C)C", "cid": 46129, "name": "Compound_46129", "mw": 280.37 }, { "smiles": "CCCCOC1=CC(=C(C=C1)NC(=O)OCCN(C)C)C", "cid": 46130, "name": "Compound_46130", "mw": 294.4 }, { "smiles": "CCCCCCOC1=CC(=C(C=C1)NC(=O)OCCN(C)C)C", "cid": 46131, "name": "Compound_46131", "mw": 322.45 }, { "smiles": "CCCOC1=CC(=C(C=C1)NC(=O)OCCN(CC)CC)C", "cid": 46132, "name": "Compound_46132", "mw": 308.42 }, { "smiles": "CCCCOC1=CC(=C(C=C1)NC(=O)OCCN(CC)CC)C", "cid": 46133, "name": "Compound_46133", "mw": 322.45 }, { "smiles": "CCCCCOC1=CC(=C(C=C1)NC(=O)OCCN(CC)CC)C", "cid": 46134, "name": "Compound_46134", "mw": 336.48 }, { "smiles": "CCCCCCOC1=CC(=C(C=C1)NC(=O)OCCN(CC)CC)C", "cid": 46136, "name": "Compound_46136", "mw": 350.5 }, { "smiles": "CCCOC1=CC(=C(C=C1)NC(=O)OCCN2CCCCC2)C", "cid": 46137, "name": "Compound_46137", "mw": 320.43 }, { "smiles": "CCCCOC1=CC(=C(C=C1)NC(=O)OCCN2CCCCC2)C", "cid": 46138, "name": "Compound_46138", "mw": 334.46 }, { "smiles": "CCCCCOC1=CC(=C(C=C1)NC(=O)OCCN2CCCCC2)C", "cid": 46139, "name": "Compound_46139", "mw": 348.49 }, { "smiles": "CCCCCCOC1=CC(=C(C=C1)NC(=O)OCCN2CCCCC2)C", "cid": 46140, "name": "Compound_46140", "mw": 362.51 }, { "smiles": "CCCCN(CCCC)CCOC(=O)NC1=C(C=C(C=C1)OCCC)C", "cid": 46141, "name": "Compound_46141", "mw": 364.53 }, { "smiles": "CCCOC1=CC(=C(C=C1)NC(=O)OCCN2CCOCC2)C", "cid": 46142, "name": "Compound_46142", "mw": 322.41 }, { "smiles": "CCCCCOC1=CC(=C(C=C1)NC(=O)OCCN2CCOCC2)C", "cid": 46143, "name": "Compound_46143", "mw": 350.46 }, { "smiles": "CCCCOC1=CC(=C(C=C1)NC(=O)OC(C)CN(CC)CC)C", "cid": 46144, "name": "Compound_46144", "mw": 336.48 }, { "smiles": "CCCCCOC1=CC(=C(C=C1)NC(=O)OC(C)CN(CC)CC)C", "cid": 46145, "name": "Compound_46145", "mw": 350.5 }, { "smiles": "CCCCCCOC1=CC(=C(C=C1)NC(=O)OC(C)CN(CC)CC)C", "cid": 46146, "name": "Compound_46146", "mw": 364.53 }, { "smiles": "CCCOC1=CC(=C(C=C1)NC(=O)OC(C)CN2CCCCC2)C", "cid": 46147, "name": "Compound_46147", "mw": 334.46 }, { "smiles": "CCCCOC1=CC(=C(C=C1)NC(=O)OC(C)CN2CCCCC2)C", "cid": 46148, "name": "Compound_46148", "mw": 348.49 }, { "smiles": "CCCCCOC1=CC(=C(C=C1)NC(=O)OC(C)CN2CCCCC2)C", "cid": 46149, "name": "Compound_46149", "mw": 362.51 }, { "smiles": "CCCCCCOC1=CC(=C(C=C1)NC(=O)OC(C)CN2CCCCC2)C", "cid": 46150, "name": "Compound_46150", "mw": 376.54 }, { "smiles": "COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C4=CC=CC=C4", "cid": 46151, "name": "Compound_46151", "mw": 461.51 }, { "smiles": "C1=CC2=C(C=CC(=O)O2)C=C1[NH3+].[Cl-]", "cid": 46152, "name": "Compound_46152", "mw": 197.62 }, { "smiles": "C1=CC2=C(C=CC(=O)O2)C=C1N", "cid": 46153, "name": "Compound_46153", "mw": 161.16 }, { "smiles": "CCCCCCCCCCC1=C(C=C(C=C1)C)O", "cid": 46154, "name": "Compound_46154", "mw": 248.41 }, { "smiles": "CC1=CC(=C(C=C1CC2=C(C=CC(=C2)Cl)O)CC3=C(C=CC(=C3)Cl)O)C", "cid": 46155, "name": "Compound_46155", "mw": 387.31 }, { "smiles": "CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]", "cid": 46156, "name": "Compound_46156", "mw": 198.13 }, { "smiles": "CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].[Ba+2]", "cid": 46157, "name": "Compound_46157", "mw": 531.58 }, { "smiles": "CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].C[NH3+]", "cid": 46158, "name": "Compound_46158", "mw": 229.19 }, { "smiles": "CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].C1COCC[NH2+]1", "cid": 46159, "name": "Compound_46159", "mw": 285.26 }, { "smiles": "CCCCCCCC1=C(C=C(C=C1)C)O", "cid": 46160, "name": "Compound_46160", "mw": 206.33 }, { "smiles": "CC(=O)C1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O", "cid": 46161, "name": "Compound_46161", "mw": 354.45 }, { "smiles": "CC1=C(C=CC(=C1)C(=O)C)OCC(CN2CCN(CC2)C3=CC=CC=C3)O", "cid": 46162, "name": "Compound_46162", "mw": 368.48 }, { "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCCCC2)O", "cid": 46163, "name": "Compound_46163", "mw": 277.36 }, { "smiles": "CC1=CC=C(C=C1)N2CCN(CC2)CC(COC3=CC=CC(=C3)C(=O)C)O", "cid": 46164, "name": "Compound_46164", "mw": 368.48 }, { "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F)O", "cid": 46165, "name": "Compound_46165", "mw": 422.45 }, { "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F)O.Cl.Cl", "cid": 46166, "name": "Compound_46166", "mw": 495.37 }, { "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F)O", "cid": 46167, "name": "Compound_46167", "mw": 422.45 }, { "smiles": "CC1=CC(=C(C=C1)N2CCN(CC2)CC(COC3=CC=CC=C3C(=O)C)OC(=O)C)C.Cl.Cl", "cid": 46168, "name": "Compound_46168", "mw": 497.46 }, { "smiles": "CC1=CC(=C(C=C1)N2CCN(CC2)CC(COC3=CC=CC=C3C(=O)C)OC(=O)C)C", "cid": 46169, "name": "Compound_46169", "mw": 424.54 }, { "smiles": "CC(=O)NC1=CC=CC=C1[Se][Se]C2=CC=CC=C2NC(=O)C", "cid": 46170, "name": "Compound_46170", "mw": 426.24 }, { "smiles": "CCCC(C)C1=CC(=C(C=C1)OCC(=O)Cl)C(C)CCC", "cid": 46171, "name": "Compound_46171", "mw": 310.87 }, { "smiles": "C[N+](C)(C)CCOC(=O)CCl.[Br-]", "cid": 46172, "name": "Compound_46172", "mw": 260.56 }, { "smiles": "COCC[Hg]C#C[Hg]CCOC", "cid": 46174, "name": "Compound_46174", "mw": 543.38 }, { "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC=CC=C3Cl)O", "cid": 46175, "name": "Compound_46175", "mw": 388.9 }, { "smiles": "CC(=O)C1=C(C(=C(C(=C1O)Br)O)Br)O", "cid": 46176, "name": "Compound_46176", "mw": 325.94 }, { "smiles": "CC(C)[NH+](CC(COC1=CC=CC=C1C(=O)C)O)C(C)C.[Cl-]", "cid": 46178, "name": "Compound_46178", "mw": 329.87 }, { "smiles": "CC(C)N(CC(COC1=CC=CC=C1C(=O)C)O)C(C)C", "cid": 46179, "name": "Compound_46179", "mw": 293.41 }, { "smiles": "CC(C)[NH+](CC(COC1=CC=CC(=C1)C(=O)C)O)C(C)C.[Cl-]", "cid": 46180, "name": "Compound_46180", "mw": 329.87 }, { "smiles": "CC(C)N(CC(COC1=CC=CC(=C1)C(=O)C)O)C(C)C", "cid": 46181, "name": "Compound_46181", "mw": 293.41 }, { "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCN(CC2)C3=CC(=C(C=C3)OC)OC)O.Cl.Cl", "cid": 46182, "name": "Compound_46182", "mw": 487.42 }, { "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCN(CC2)C3=CC(=C(C=C3)OC)OC)O", "cid": 46183, "name": "Compound_46183", "mw": 414.5 }, { "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCC(CC2)(C3=CC=CC=C3)O)O", "cid": 46184, "name": "Compound_46184", "mw": 369.46 }, { "smiles": "CC(=O)C1=CC=CC=C1OCC(C[NH+]2CCC(CC2)(C3=CC=CC=C3)O)O.[Cl-]", "cid": 46185, "name": "Compound_46185", "mw": 405.92 }, { "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCC(CC2)(C3=CC=CC=C3)O)O", "cid": 46186, "name": "Compound_46186", "mw": 369.46 }, { "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC=CC=C3OC)O", "cid": 46187, "name": "Compound_46187", "mw": 384.48 }, { "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3OC)O", "cid": 46188, "name": "Compound_46188", "mw": 384.48 }, { "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC=CC=C3OC)OC(=O)C", "cid": 46189, "name": "Compound_46189", "mw": 426.51 }, { "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC(=CC=C3)OC)O.Cl.Cl", "cid": 46190, "name": "Compound_46190", "mw": 457.4 }, { "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC(=CC=C3)OC)O", "cid": 46191, "name": "Compound_46191", "mw": 384.48 }, { "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC=CC=C3OC)O.Cl.Cl", "cid": 46192, "name": "Compound_46192", "mw": 457.4 }, { "smiles": "CC(=O)C1=CC(=CC=C1)[NH+](C)O.[Cl-]", "cid": 46193, "name": "Compound_46193", "mw": 201.65 }, { "smiles": "CC(=O)C1=CC(=CC=C1)N(C)O", "cid": 46194, "name": "Compound_46194", "mw": 165.19 }, { "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C)O.Cl.Cl", "cid": 46195, "name": "Compound_46195", "mw": 365.3 }, { "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C)O", "cid": 46196, "name": "Compound_46196", "mw": 292.38 }, { "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCN(CC2)C)O.Cl.Cl", "cid": 46197, "name": "Compound_46197", "mw": 365.3 }, { "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCN(CC2)C)O", "cid": 46198, "name": "Compound_46198", "mw": 292.38 }, { "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCOCC2)O", "cid": 46199, "name": "Compound_46199", "mw": 279.34 }, { "smiles": "CC(=O)C1=CC(=CC=C1)OCC(C[NH2+]CCC2=CC=CC=C2)O.[Cl-]", "cid": 46200, "name": "Compound_46200", "mw": 349.86 }, { "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CNCCC2=CC=CC=C2)O", "cid": 46201, "name": "Compound_46201", "mw": 313.4 }, { "smiles": "CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O.Cl", "cid": 46202, "name": "Compound_46202", "mw": 373.92 }, { "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC=CC=C3)O", "cid": 46203, "name": "Compound_46203", "mw": 354.45 }, { "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC=CC=C3)OC(=O)C.Cl.Cl", "cid": 46204, "name": "Compound_46204", "mw": 469.41 }, { "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC=CC=C3)OC(=O)C", "cid": 46205, "name": "Compound_46205", "mw": 396.49 }, { "smiles": "C1CCC(CC1)C(C2=CC=CC=C2)(C3=C[NH+]=CC=C3)O.[Cl-]", "cid": 46210, "name": "Compound_46210", "mw": 303.83 }, { "smiles": "C1CCC(CC1)C(C2=CC=CC=C2)(C3=CN=CC=C3)O", "cid": 46211, "name": "Compound_46211", "mw": 267.37 }, { "smiles": "C1CNC(C2=CC=CC=C21)CC34CCC(CC3)(CC4)CC5C6=CC=CC=C6CCN5", "cid": 46212, "name": "Compound_46212", "mw": 400.61 }, { "smiles": "CCCCC[NH2+]C(C)C(C1=CC=CC=C1)O.[Cl-]", "cid": 46213, "name": "Compound_46213", "mw": 257.81 }, { "smiles": "CCCCCNC(C)C(C1=CC=CC=C1)O", "cid": 46214, "name": "Compound_46214", "mw": 221.34 }, { "smiles": "CCC[NH2+]C(C)C(C1=CC=CC=C1)O.[Cl-]", "cid": 46215, "name": "Compound_46215", "mw": 229.75 }, { "smiles": "CCCNC(C)C(C1=CC=CC=C1)O", "cid": 46216, "name": "Compound_46216", "mw": 193.29 }, { "smiles": "C[NH+](CC1=CC=C(C=C1)Cl)NCC[NH3+].[Cl-].[Cl-]", "cid": 46217, "name": "Compound_46217", "mw": 286.63 }, { "smiles": "CN(CC1=CC=C(C=C1)Cl)NCCN", "cid": 46218, "name": "Compound_46218", "mw": 213.71 }, { "smiles": "CC(C#C)NCC1=CC=CC=C1", "cid": 46219, "name": "Compound_46219", "mw": 159.23 }, { "smiles": "CC[NH+](CCCl)CC1=CC(=CC=C1)Cl.[Cl-]", "cid": 46220, "name": "Compound_46220", "mw": 268.62 }, { "smiles": "CCN(CCCl)CC1=CC(=CC=C1)Cl", "cid": 46221, "name": "Compound_46221", "mw": 232.15 }, { "smiles": "CC[NH+](CCCl)CC1=CC=C(C=C1)Cl.[Cl-]", "cid": 46222, "name": "Compound_46222", "mw": 268.62 }, { "smiles": "CCN(CCCl)CC1=CC=C(C=C1)Cl", "cid": 46223, "name": "Compound_46223", "mw": 232.15 }, { "smiles": "CC(C)C1=CC=CC=C1OCC(C)[NH+](CCCl)CC2=CC=CC=C2.[Cl-]", "cid": 46224, "name": "Compound_46224", "mw": 382.38 }, { "smiles": "CC(C)C1=CC=CC=C1OCC(C)N(CCCl)CC2=CC=CC=C2", "cid": 46225, "name": "Compound_46225", "mw": 345.91 }, { "smiles": "CCC1=CC=C(C=C1)C[NH+](CC)CCCl.[Cl-]", "cid": 46226, "name": "Compound_46226", "mw": 262.22 }, { "smiles": "CCC1=CC=C(C=C1)CN(CC)CCCl", "cid": 46227, "name": "Compound_46227", "mw": 225.76 }, { "smiles": "CCC1=CC=CC=C1OCC[NH+](CCCl)CC2=CC=CC=C2.[Cl-]", "cid": 46228, "name": "Compound_46228", "mw": 354.32 }, { "smiles": "CCC1=CC=CC=C1OCCN(CCCl)CC2=CC=CC=C2", "cid": 46229, "name": "Compound_46229", "mw": 317.86 }, { "smiles": "C[NH+](CCCl)CC1=CC=C(C=C1)OC.[Cl-]", "cid": 46230, "name": "Compound_46230", "mw": 250.17 }, { "smiles": "CN(CCCl)CC1=CC=C(C=C1)OC", "cid": 46231, "name": "Compound_46231", "mw": 213.71 }, { "smiles": "COC1=CC=CC=C1OCC[NH+](CCCl)CC2=CC=CC=C2.[Cl-]", "cid": 46232, "name": "Compound_46232", "mw": 356.29 }, { "smiles": "COC1=CC=CC=C1OCCN(CCCl)CC2=CC=CC=C2", "cid": 46233, "name": "Compound_46233", "mw": 319.83 }, { "smiles": "COC1=CC=C(C=C1)OCC[NH+](CCCl)CC2=CC=CC=C2.[Cl-]", "cid": 46234, "name": "Compound_46234", "mw": 356.29 }, { "smiles": "COC1=CC=C(C=C1)OCCN(CCCl)CC2=CC=CC=C2", "cid": 46235, "name": "Compound_46235", "mw": 319.83 }, { "smiles": "CCN(CC)C(C)C1=CC=C(C=C1)OC2=CC=CC=C2", "cid": 46236, "name": "Compound_46236", "mw": 269.39 }, { "smiles": "CC(C(C1=C(C=C(C=C1)OC)OC)O)[NH3+].[Cl-]", "cid": 46237, "name": "Compound_46237", "mw": 247.72 }, { "smiles": "CC(C(C1=C(C=C(C=C1)OC)OC)O)N", "cid": 46238, "name": "Compound_46238", "mw": 211.26 }, { "smiles": "CC(C(C1=C(C=CC(=C1)OC)OC)O)[NH+](C)C.[Cl-]", "cid": 46239, "name": "Compound_46239", "mw": 275.78 }, { "smiles": "CC(C(C1=C(C=CC(=C1)OC)OC)O)N(C)C", "cid": 46240, "name": "Compound_46240", "mw": 239.31 }, { "smiles": "C[NH+](C)CC(C1=C(C=CC(=C1)OC)OC)O.[Cl-]", "cid": 46241, "name": "Compound_46241", "mw": 261.75 }, { "smiles": "CN(C)CC(C1=C(C=CC(=C1)OC)OC)O", "cid": 46242, "name": "Compound_46242", "mw": 225.29 }, { "smiles": "C[NH2+]CC(C1=C(C=CC(=C1)OC)OC)O.[Cl-]", "cid": 46243, "name": "Compound_46243", "mw": 247.72 }, { "smiles": "CNCC(C1=C(C=CC(=C1)OC)OC)O", "cid": 46244, "name": "Compound_46244", "mw": 211.26 }, { "smiles": "CC(C[NH3+])(C1=C(C=CC(=C1)OC)OC)O.[Cl-]", "cid": 46245, "name": "Compound_46245", "mw": 247.72 }, { "smiles": "CC(CN)(C1=C(C=CC(=C1)OC)OC)O", "cid": 46246, "name": "Compound_46246", "mw": 211.26 }, { "smiles": "CCCCCCC1=CC=C(C=C1)C(CN2CCCCC2)O", "cid": 46247, "name": "Compound_46247", "mw": 289.46 }, { "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]CCO.[Cl-]", "cid": 46248, "name": "Compound_46248", "mw": 231.72 }, { "smiles": "CC(C(C1=CC=CC=C1)O)NCCO", "cid": 46249, "name": "Compound_46249", "mw": 195.26 }, { "smiles": "CC(C(C1=CC(=CC=C1)O)O)[NH2+]C.[Cl-]", "cid": 46250, "name": "Compound_46250", "mw": 217.7 }, { "smiles": "CC(=O)OC1=CC=CC(=C1)C(CNC)OC(=O)C", "cid": 46251, "name": "Compound_46251", "mw": 251.28 }, { "smiles": "CC(C(C1=CC=C(C=C1)OC)O)[NH3+].[Cl-]", "cid": 46252, "name": "Compound_46252", "mw": 217.7 }, { "smiles": "CC(C(C1=CC=C(C=C1)OC)O)N", "cid": 46253, "name": "Compound_46253", "mw": 181.23 }, { "smiles": "CCCC(C(C1=CC=CC=C1)O)[NH2+]C.[Cl-]", "cid": 46254, "name": "Compound_46254", "mw": 229.75 }, { "smiles": "CCCC(C(C1=CC=CC=C1)O)NC", "cid": 46255, "name": "Compound_46255", "mw": 193.29 }, { "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]C.[Cl-]", "cid": 46256, "name": "Compound_46256", "mw": 201.7 }, { "smiles": "CC1=CC(=CC=C1)C(C(C)[NH3+])O.[Cl-]", "cid": 46257, "name": "Compound_46257", "mw": 201.7 }, { "smiles": "CC1=CC(=CC=C1)C(C(C)N)O", "cid": 46258, "name": "Compound_46258", "mw": 165.24 }, { "smiles": "CCC(C(C1=CC=CC=C1)O)[NH2+]C.[Cl-]", "cid": 46259, "name": "Compound_46259", "mw": 215.72 }, { "smiles": "CCC(C(C1=CC=CC=C1)O)NC", "cid": 46260, "name": "Compound_46260", "mw": 179.26 }, { "smiles": "CC(C1=CC(=CC=C1)OCC(C[NH+]2CCN(CC2)C3=CC=CC=C3)O)O.[Cl-]", "cid": 46261, "name": "Compound_46261", "mw": 392.93 }, { "smiles": "CC(C1=CC(=CC=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O)O", "cid": 46262, "name": "Compound_46262", "mw": 356.47 }, { "smiles": "CCCC[NH+](CCCC)C(CC)C(C1=CC=CC=C1)O.[Cl-]", "cid": 46263, "name": "Compound_46263", "mw": 313.91 }, { "smiles": "CCCCN(CCCC)C(CC)C(C1=CC=CC=C1)O", "cid": 46264, "name": "Compound_46264", "mw": 277.45 }, { "smiles": "CC1=C(C=C(C=C1)C(C(C)[NH3+])O)O.[Cl-]", "cid": 46265, "name": "Compound_46265", "mw": 217.7 }, { "smiles": "CC1=C(C=C(C=C1)C(C(C)N)O)O", "cid": 46266, "name": "Compound_46266", "mw": 181.23 }, { "smiles": "CCCCCCC(C(C1=CC=CC=C1)O)[NH3+].[Cl-]", "cid": 46267, "name": "Compound_46267", "mw": 257.81 }, { "smiles": "CCCCCCC(C(C1=CC=CC=C1)O)N", "cid": 46268, "name": "Compound_46268", "mw": 221.34 }, { "smiles": "CN(C)C(=O)OC1=C(C=C(C=C1)CO)OC(=O)N(C)C", "cid": 46269, "name": "Compound_46269", "mw": 282.3 }, { "smiles": "CCCC[NH2+]C(C)C(C1=CC=CC=C1)O.[Cl-]", "cid": 46270, "name": "Compound_46270", "mw": 243.78 }, { "smiles": "CCCCNC(C)C(C1=CC=CC=C1)O", "cid": 46271, "name": "Compound_46271", "mw": 207.32 }, { "smiles": "CCCC[NH2+]CC(C1=CC=CC=C1)O.[Cl-]", "cid": 46272, "name": "Compound_46272", "mw": 229.75 }, { "smiles": "CCCCNCC(C1=CC=CC=C1)O", "cid": 46273, "name": "Compound_46273", "mw": 193.29 }, { "smiles": "CCCCC1=CC=C(C=C1)C(CC)(CN2CCCCC2)O", "cid": 46274, "name": "Compound_46274", "mw": 289.46 }, { "smiles": "CCCCC1=CC=C(C=C1)C(C)(CN2CCCCC2)O", "cid": 46275, "name": "Compound_46275", "mw": 275.44 }, { "smiles": "CCCCC1=CC=C(C=C1)C(CN2CCCCC2)O", "cid": 46276, "name": "Compound_46276", "mw": 261.41 }, { "smiles": "CC1(CCC(C(N1C)(C)C)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C", "cid": 46277, "name": "Compound_46277", "mw": 381.52 }, { "smiles": "CC1CC(CC([NH+]1C)(C)C)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]", "cid": 46278, "name": "Compound_46278", "mw": 403.95 }, { "smiles": "CC1CC(CC(N1C)(C)C)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 46279, "name": "Compound_46279", "mw": 367.49 }, { "smiles": "C1=CC(=CC(=C1)N)C2=NC3=C(N2)C=C(C=C3)N", "cid": 46281, "name": "Compound_46281", "mw": 224.27 }, { "smiles": "C[NH+](C)CCSC1=[NH+]C2=CC=CC=C2N1.[Cl-].[Cl-]", "cid": 46283, "name": "Compound_46283", "mw": 294.25 }, { "smiles": "CN(C)CCCSC1=NC2=CC=CC=C2N1", "cid": 46284, "name": "Compound_46284", "mw": 235.36 }, { "smiles": "C1C(O1)COC2=CC=C(C=C2)CNC3=CC=CC=C3", "cid": 46285, "name": "Compound_46285", "mw": 255.32 }, { "smiles": "CC[NH+](CCOC1=CC=CC=C1)CC2=CC=CC=C2.[Cl-]", "cid": 46286, "name": "Compound_46286", "mw": 291.82 }, { "smiles": "CCN(CCOC1=CC=CC=C1)CC2=CC=CC=C2", "cid": 46287, "name": "Compound_46287", "mw": 255.36 }, { "smiles": "CCCCCCC[NH2+]CC1=CC=C(C=C1)C(C)C.OS(=O)(=O)[O-]", "cid": 46288, "name": "Compound_46288", "mw": 345.51 }, { "smiles": "CCCCCCCNCC1=CC=C(C=C1)C(C)C", "cid": 46289, "name": "Compound_46289", "mw": 247.43 }, { "smiles": "C[NH2+]CC1=CC=C(C=C1)OCCCCCCOC2=CC=C(C=C2)C[NH2+]C.[Cl-].[Cl-]", "cid": 46290, "name": "Compound_46290", "mw": 429.43 }, { "smiles": "CNCC1=CC=C(C=C1)OCCCCCCOC2=CC=C(C=C2)CNC", "cid": 46291, "name": "Compound_46291", "mw": 356.51 }, { "smiles": "CCCCCC[NH2+]CC1=CC=C(C=C1)C(C)C.OS(=O)(=O)[O-]", "cid": 46292, "name": "Compound_46292", "mw": 331.48 }, { "smiles": "CCCCCCNCC1=CC=C(C=C1)C(C)C", "cid": 46293, "name": "Compound_46293", "mw": 233.4 }, { "smiles": "CCCCCCCCNCC1=CC=C(C=C1)C(C)C", "cid": 46294, "name": "Compound_46294", "mw": 261.45 }, { "smiles": "CCCCCCCCN(C)CC1=CC=CC=C1", "cid": 46295, "name": "Compound_46295", "mw": 233.4 }, { "smiles": "CN(CC1=CC=CC=C1)C2=NC3=C(C=C(C=C3)Cl)C(=[N+](C2)[O-])C4=CC=CC=C4", "cid": 46296, "name": "Compound_46296", "mw": 389.89 }, { "smiles": "CC1=C(C=CC(=C1)C2=CC=C(C=C2)NC(=O)C)NC(=O)C", "cid": 46297, "name": "Compound_46297", "mw": 282.34 }, { "smiles": "CCC(C1=CC=CC=C1)N[NH3+].[Cl-]", "cid": 46298, "name": "Compound_46298", "mw": 186.69 }, { "smiles": "CCC(C1=CC=CC=C1)NN", "cid": 46299, "name": "Compound_46299", "mw": 150.22 }, { "smiles": "CC(C1=CC=C(C=C1)OC2=CC=CC=C2)N(C)C", "cid": 46300, "name": "Compound_46300", "mw": 241.33 }, { "smiles": "CCCCN1CC2CCC(C1)N2C(=O)CC", "cid": 46301, "name": "Compound_46301", "mw": 224.35 }, { "smiles": "CN1C2CCC1CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4Cl", "cid": 46302, "name": "Compound_46302", "mw": 326.87 }, { "smiles": "CC[N+](CC)(CCCCCC[N+](CC)(CC)CCN1C2=CC=CC=C2SC3=CC=CC=C31)CCN4C5=CC=CC=C5SC6=CC=CC=C64.[Br-].[Br-]", "cid": 46303, "name": "Compound_46303", "mw": 840.88 }, { "smiles": "CC(=O)NCCSSC1=C(C=CC(=C1)Cl)C2=C(C=C(C=C2)Cl)S(=O)O", "cid": 46306, "name": "Compound_46306", "mw": 436.41 }, { "smiles": "CC(C)[NH2+]C(=NC(=NC1=CC=C(C=C1)Cl)N)N.CC(=O)[O-]", "cid": 46307, "name": "Compound_46307", "mw": 313.79 }, { "smiles": "CC(C)(C)C1=CC(=C(C=C1)C2=C(C=C(C=C2)C(C)(C)C)O)O", "cid": 46308, "name": "Compound_46308", "mw": 298.43 }, { "smiles": "CCCC1=C(C=CC(=C1)O)C2=C(C=C(C=C2)O)CCC", "cid": 46309, "name": "Compound_46309", "mw": 270.37 }, { "smiles": "CC[NH+](CC)CCOC(=O)CC1=CC=CC=C1C2=CC=CC=C2.[Cl-]", "cid": 46310, "name": "Compound_46310", "mw": 347.89 }, { "smiles": "CCN(CC)CCOC(=O)CC1=CC=CC=C1C2=CC=CC=C2", "cid": 46311, "name": "Compound_46311", "mw": 311.43 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2[As]=O", "cid": 46312, "name": "Compound_46312", "mw": 244.12 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2[As](=O)([O-])[O-].[Na+].[Na+]", "cid": 46313, "name": "Compound_46313", "mw": 322.1 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)N.[Cl-]", "cid": 46315, "name": "Compound_46315", "mw": 348.87 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)N", "cid": 46316, "name": "Compound_46316", "mw": 312.41 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC(=C(C=C1)N)C2=C(C=CC(=C2)C(=O)OCCN(CC)CC)N.[Cl-]", "cid": 46317, "name": "Compound_46317", "mw": 507.08 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC(=C(C=C1)N)C2=C(C=CC(=C2)C(=O)OCCN(CC)CC)N", "cid": 46318, "name": "Compound_46318", "mw": 470.61 }, { "smiles": "C=CCC1=C(C=CC(=C1)O)C2=C(C=C(C=C2)O)CC=C", "cid": 46319, "name": "Compound_46319", "mw": 266.34 }, { "smiles": "C1CCN(CC1)CC(C2=CC=C(C=C2)C3=CC=CC=C3)O", "cid": 46320, "name": "Compound_46320", "mw": 281.4 }, { "smiles": "C1=CC=C(C=C1)C2=C(C=CC=C2Cl)O", "cid": 46322, "name": "Compound_46322", "mw": 204.66 }, { "smiles": "CCCCCCCCCC1=C(C=C(C=C1)C)O", "cid": 46323, "name": "Compound_46323", "mw": 234.38 }, { "smiles": "CCCCCCCCC1=C(C=C(C=C1)C)O", "cid": 46324, "name": "Compound_46324", "mw": 220.36 }, { "smiles": "CCN(CC)C(=O)C(=CC)Br", "cid": 46325, "name": "Compound_46325", "mw": 220.11 }, { "smiles": "CCN(CC)CCCNC(=O)C(=CC)Br", "cid": 46326, "name": "Compound_46326", "mw": 277.21 }, { "smiles": "CC=C(C(=O)N(C)C)Br", "cid": 46327, "name": "Compound_46327", "mw": 192.06 }, { "smiles": "CCC(C)NC1=CC=C(C=C1)N(C(C)CC)C(=O)C=CC", "cid": 46328, "name": "Compound_46328", "mw": 288.44 }, { "smiles": "C(C=CC(=O)O)F", "cid": 46332, "name": "Compound_46332", "mw": 104.08 }, { "smiles": "CCOP(=O)(OCC)OC(=CC(=O)OCC1=CC=CC=C1)C", "cid": 46333, "name": "Compound_46333", "mw": 328.3 }, { "smiles": "CC(=CC(=O)OCC1=CC=CC=C1)OP(=O)(OC)OC2=CC=CC=C2", "cid": 46334, "name": "Compound_46334", "mw": 362.32 }, { "smiles": "CCCCCN(C(=O)OCC)N=O", "cid": 46335, "name": "Compound_46335", "mw": 188.23 }, { "smiles": "CC(COC(=O)NC1=CC=CC=C1)(COC(=O)NC2=CC=CC=C2)[N+](=O)[O-]", "cid": 46336, "name": "Compound_46336", "mw": 373.37 }, { "smiles": "C[N+](C)(CCCCCC[N+](C)(C)CCC1C2=CC=CC=C2C3=CC=CC=C13)CCC4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]", "cid": 46337, "name": "Compound_46337", "mw": 718.66 }, { "smiles": "CC(C)CCCCCCCOC(=O)C1CCC1C(=O)OCCCCCCCC(C)C", "cid": 46339, "name": "Compound_46339", "mw": 424.67 }, { "smiles": "C1CCC(CC1)CCCCC2(C(=O)NC(=O)N2)C3=CC=CS3", "cid": 46340, "name": "Compound_46340", "mw": 320.46 }, { "smiles": "C1CCC(CC1)CCC2(C(=O)NC(=O)N2)C3=CC=CS3", "cid": 46341, "name": "Compound_46341", "mw": 292.4 }, { "smiles": "CC1CCC(CC1)N=NSCCN", "cid": 46342, "name": "Compound_46342", "mw": 201.34 }, { "smiles": "CC(C)OC(=O)[C@H]1CC[C@@H]1C(=O)OC(C)C", "cid": 46343, "name": "Compound_46343", "mw": 228.29 }, { "smiles": "CC(C)OC(=O)[C@@H]1CC[C@@H]1C(=O)OC(C)C", "cid": 46344, "name": "Compound_46344", "mw": 228.29 }, { "smiles": "CC(=CC(=O)OCC1=CC=CC=C1Cl)OP(=O)(OC)OC", "cid": 46345, "name": "Compound_46345", "mw": 334.69 }, { "smiles": "CC(=CC(=O)OC1=CC=C(C=C1)Cl)OP(=O)(OC)OC", "cid": 46346, "name": "Compound_46346", "mw": 320.67 }, { "smiles": "CC(=CC(=O)OC1CCCCC1)OP(=O)(OC)OC", "cid": 46347, "name": "Compound_46347", "mw": 292.27 }, { "smiles": "CC(=CC(=O)OCC1CCCCC1)OP(=O)(OC)OC", "cid": 46348, "name": "Compound_46348", "mw": 306.3 }, { "smiles": "CCCCCCCCCCOC(=O)C=C(C)OP(=O)(OC)OC", "cid": 46349, "name": "Compound_46349", "mw": 350.39 }, { "smiles": "CC1=C(C=C(C=C1)COC(=O)C=C(C)OP(=O)(OC)OC)C", "cid": 46350, "name": "Compound_46350", "mw": 328.3 }, { "smiles": "CC(=CC(=O)OC1=CC=C(C=C1)OC)OP(=O)(OC)OC", "cid": 46351, "name": "Compound_46351", "mw": 316.25 }, { "smiles": "CC(C1=CC(=CC=C1)[N+](=O)[O-])OC(=O)C=C(C)OP(=O)(OC)OC", "cid": 46353, "name": "Compound_46353", "mw": 359.27 }, { "smiles": "CC1=C(C=C(C=C1)[N+](=O)[O-])COC(=O)C=C(C)OP(=O)(OC)OC", "cid": 46354, "name": "Compound_46354", "mw": 359.27 }, { "smiles": "CC1=CC=C(C=C1)OC(=O)C=C(C)OP(=O)(OC)OC", "cid": 46355, "name": "Compound_46355", "mw": 300.25 }, { "smiles": "CCNC1=CC=CC(=C1)CC(=O)C=CC", "cid": 46356, "name": "Compound_46356", "mw": 203.28 }, { "smiles": "CC1=CC2=C(C3=C(C=C(C=C3)C#N)N=C2C=C1)Cl", "cid": 46357, "name": "Compound_46357", "mw": 252.7 }, { "smiles": "C1CC(C1C(CN)(C#N)C#N)C(CN)(C#N)C#N", "cid": 46358, "name": "Compound_46358", "mw": 242.29 }, { "smiles": "C1CC(C1CNCCS)CNCCS", "cid": 46359, "name": "Compound_46359", "mw": 234.43 }, { "smiles": "C[NH2+]C1CCC1NC.OP(=O)(O)[O-]", "cid": 46360, "name": "Compound_46360", "mw": 212.19 }, { "smiles": "CNC1CCC1NC", "cid": 46361, "name": "Compound_46361", "mw": 114.19 }, { "smiles": "C1C[C@H]([C@@H]1CCN)CCN", "cid": 46362, "name": "Compound_46362", "mw": 142.25 }, { "smiles": "CC(C)(C)NC(=O)C1CCC1C(=O)NC(C)(C)C", "cid": 46363, "name": "Compound_46363", "mw": 254.37 }, { "smiles": "C1CC(C1C(=O)NC2=CC=CC3=CC=CC=C32)C(=O)NC4=CC=CC5=CC=CC=C54", "cid": 46364, "name": "Compound_46364", "mw": 394.47 }, { "smiles": "CC(C)(C)CC(C)(C)NC(=O)C1CCC1C(=O)NC(C)(C)CC(C)(C)C", "cid": 46365, "name": "Compound_46365", "mw": 366.59 }, { "smiles": "C1CC(C1C(=O)OC2=CC(=C(C=C2Cl)Cl)Cl)C(=O)OC3=CC(=C(C=C3Cl)Cl)Cl", "cid": 46366, "name": "Compound_46366", "mw": 502.99 }, { "smiles": "C[NH+](CCCl)CC1=CC=CC=C1OC.[Cl-]", "cid": 46367, "name": "Compound_46367", "mw": 250.17 }, { "smiles": "CN(CCCl)CC1=CC=CC=C1OC", "cid": 46368, "name": "Compound_46368", "mw": 213.71 }, { "smiles": "CCCOC1=CC(=C(C=C1)NC(=O)OC(C)CN(CC)CC)C", "cid": 46369, "name": "Compound_46369", "mw": 322.45 }, { "smiles": "CCOC(=O)CSC1=NC2=CC=CC=C2S1", "cid": 46370, "name": "Compound_46370", "mw": 253.35 }, { "smiles": "C1=CC=C2C(=C1)C=C(S2)Cl", "cid": 46371, "name": "Compound_46371", "mw": 168.65 }, { "smiles": "CC1=CC(=C2C(=C1)SC(=N2)N)C", "cid": 46372, "name": "Compound_46372", "mw": 178.26 }, { "smiles": "CC[NH+](CC)CCNC1=C(C=C(C2=C1SC=[NH+]2)Cl)Cl.[Cl-].[Cl-]", "cid": 46374, "name": "Compound_46374", "mw": 391.19 }, { "smiles": "CCN(CC)CCNC1=C(C=C(C2=C1SC=N2)Cl)Cl", "cid": 46375, "name": "Compound_46375", "mw": 318.27 }, { "smiles": "C1=CC(=CC=C1C(=O)NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]", "cid": 46376, "name": "Compound_46376", "mw": 344.31 }, { "smiles": "CC1=CC(=CC=C1)C2=NC3=C(O2)C=CC(=C3)C(C)C(=O)O", "cid": 46378, "name": "Compound_46378", "mw": 281.31 }, { "smiles": "CC1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)C(C)C(=O)O", "cid": 46379, "name": "Compound_46379", "mw": 281.31 }, { "smiles": "C1=CC2=C(C=C1Br)N=C(O2)N", "cid": 46380, "name": "Compound_46380", "mw": 213.03 }, { "smiles": "C1=C2C(=CC(=C1Cl)Br)OC(=N2)N", "cid": 46381, "name": "Compound_46381", "mw": 247.48 }, { "smiles": "C1=C2C(=CC(=C1Br)Cl)OC(=N2)N", "cid": 46382, "name": "Compound_46382", "mw": 247.48 }, { "smiles": "C1=CC2=C(C(=C1)Cl)N=C(O2)N", "cid": 46383, "name": "Compound_46383", "mw": 168.58 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC(=N2)N", "cid": 46384, "name": "Compound_46384", "mw": 168.58 }, { "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC(=N2)N", "cid": 46385, "name": "Compound_46385", "mw": 203.03 }, { "smiles": "C1=CC2=C(C=C1I)N=C(O2)N", "cid": 46386, "name": "Compound_46386", "mw": 260.03 }, { "smiles": "COC1=CC2=C(C=C1)OC(=N2)N", "cid": 46387, "name": "Compound_46387", "mw": 164.16 }, { "smiles": "CC1=CC2=C(C=C1)OC(=N2)N", "cid": 46388, "name": "Compound_46388", "mw": 148.16 }, { "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])N=C(O2)N", "cid": 46389, "name": "Compound_46389", "mw": 179.13 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)NC2=NC3=CC=CC=C3O2", "cid": 46390, "name": "Compound_46390", "mw": 254.24 }, { "smiles": "C1=CC2=C(C=C1Cl)N=C(O2)NC(=O)CCl", "cid": 46391, "name": "Compound_46391", "mw": 245.06 }, { "smiles": "CC(C)C(=O)NC1=NC2=C(O1)C=CC(=C2)Cl", "cid": 46392, "name": "Compound_46392", "mw": 238.67 }, { "smiles": "CN(C)C1=NC2=C(O1)C=CC(=C2)Cl", "cid": 46393, "name": "Compound_46393", "mw": 196.64 }, { "smiles": "CN(C)CCCNC1=NC2=C(O1)C=CC(=C2)Cl", "cid": 46394, "name": "Compound_46394", "mw": 253.73 }, { "smiles": "C1=CC2=C(C=C1Cl)N=C(O2)NN", "cid": 46395, "name": "Compound_46395", "mw": 183.6 }, { "smiles": "CN1C2=C(C=CC(=C2)Cl)OC1=N", "cid": 46396, "name": "Compound_46396", "mw": 182.61 }, { "smiles": "CNC1=NC2=C(O1)C=CC(=C2)Cl", "cid": 46397, "name": "Compound_46397", "mw": 182.61 }, { "smiles": "CSC1=NC2=C(O1)C=CC(=C2)Cl", "cid": 46398, "name": "Compound_46398", "mw": 199.66 }, { "smiles": "C1=CC2=C(C=C1N)N=C(O2)N", "cid": 46399, "name": "Compound_46399", "mw": 149.15 }, { "smiles": "CC(CO)C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3.CC(CO)C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3.CC(CO)C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3.CC(CO)C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3.O", "cid": 46400, "name": "Compound_46400", "mw": 1031.22 }, { "smiles": "CC(CO)C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3", "cid": 46401, "name": "Compound_46401", "mw": 253.3 }, { "smiles": "CCOC(=O)CCN1C2=CC=CC=C2OC1=N", "cid": 46402, "name": "Compound_46402", "mw": 234.26 }, { "smiles": "C1=C(C=C(C2=C1N=C(O2)N)S(=O)(=O)O)Cl", "cid": 46403, "name": "Compound_46403", "mw": 248.65 }, { "smiles": "C1=C(C(=CC2=C1OC(=O)N2)Cl)N", "cid": 46404, "name": "Compound_46404", "mw": 184.58 }, { "smiles": "C1=C(C2=C(C(=C1Cl)Cl)NC(=O)O2)Cl", "cid": 46405, "name": "Compound_46405", "mw": 238.46 }, { "smiles": "CCCC(C(C1=CC=CC=C1)O)[NH3+].[Cl-]", "cid": 46406, "name": "Compound_46406", "mw": 215.72 }, { "smiles": "CCCC(C(C1=CC=CC=C1)O)N", "cid": 46407, "name": "Compound_46407", "mw": 179.26 }, { "smiles": "CC1=C(C=CC(=C1)C(C(C)[NH3+])O)O.[Cl-]", "cid": 46408, "name": "Compound_46408", "mw": 217.7 }, { "smiles": "CC1=C(C=CC(=C1)C(C(C)N)O)O", "cid": 46409, "name": "Compound_46409", "mw": 181.23 }, { "smiles": "CCC(COP(=O)(OCC(CC)([N+](=O)[O-])Cl)OCC(CC)([N+](=O)[O-])Cl)([N+](=O)[O-])Cl", "cid": 46410, "name": "Compound_46410", "mw": 504.64 }, { "smiles": "CCC(CC)(CO)C(OCC)OCC", "cid": 46411, "name": "Compound_46411", "mw": 204.31 }, { "smiles": "CC(CC(F)F)O", "cid": 46412, "name": "Compound_46412", "mw": 110.1 }, { "smiles": "CCC(C(C1=CC(=C(C=C1)O)O)O)[NH2+]C.[Cl-]", "cid": 46413, "name": "Compound_46413", "mw": 247.72 }, { "smiles": "CCC(C(C1=CC(=C(C=C1)O)O)O)NC", "cid": 46414, "name": "Compound_46414", "mw": 211.26 }, { "smiles": "CC(C)[NH+](C)C(C)(C)C(C)O.[Cl-]", "cid": 46415, "name": "Compound_46415", "mw": 195.73 }, { "smiles": "CC(C)N(C)C(C)(C)C(C)O", "cid": 46416, "name": "Compound_46416", "mw": 159.27 }, { "smiles": "CC(=O)CC[NH+](CCCl)CCCl.[Br-]", "cid": 46417, "name": "Compound_46417", "mw": 293.03 }, { "smiles": "CC(=O)CCN(CCCl)CCCl", "cid": 46418, "name": "Compound_46418", "mw": 212.12 }, { "smiles": "CC(C)[NH+](C)C(C)(C)C(=O)C.[Cl-]", "cid": 46419, "name": "Compound_46419", "mw": 193.72 }, { "smiles": "CC(C)N(C)C(C)(C)C(=O)C", "cid": 46420, "name": "Compound_46420", "mw": 157.26 }, { "smiles": "CN(C)CC=C(CN(C)C)SC1=CC=CC=C1", "cid": 46422, "name": "Compound_46422", "mw": 250.41 }, { "smiles": "CC[NH+](C)C(C)C=C(C1=CC=CS1)C2=CC=CS2.[Cl-]", "cid": 46423, "name": "Compound_46423", "mw": 313.92 }, { "smiles": "CCN(C)C(C)C=C(C1=CC=CS1)C2=CC=CS2", "cid": 46424, "name": "Compound_46424", "mw": 277.46 }, { "smiles": "C1COCCN1CC=C(CN2CCOCC2)SC3=CC=CC=C3", "cid": 46426, "name": "Compound_46426", "mw": 334.48 }, { "smiles": "CCC(CC)(C(=O)N)SCC=C", "cid": 46428, "name": "Compound_46428", "mw": 187.31 }, { "smiles": "CC(CC(=O)N)[NH+](C)C.[Cl-]", "cid": 46429, "name": "Compound_46429", "mw": 166.65 }, { "smiles": "CC(CC(=O)N)N(C)C", "cid": 46430, "name": "Compound_46430", "mw": 130.19 }, { "smiles": "CCC(CC)(C(=O)N)SC", "cid": 46431, "name": "Compound_46431", "mw": 161.27 }, { "smiles": "CCC(CC)(C(=O)N)SCC#C", "cid": 46432, "name": "Compound_46432", "mw": 185.29 }, { "smiles": "CCC(C(C)C)C(=O)NC(C(Cl)(Cl)Cl)O", "cid": 46433, "name": "Compound_46433", "mw": 276.59 }, { "smiles": "CCC(C(C)C)C(=O)N", "cid": 46434, "name": "Compound_46434", "mw": 129.2 }, { "smiles": "CC(C)C(CCN1CCOCC1)(C2=CC=CC=C2)C(=O)N", "cid": 46435, "name": "Compound_46435", "mw": 290.41 }, { "smiles": "CNC(=O)CCC[N+](C)(C)C.[I-]", "cid": 46436, "name": "Compound_46436", "mw": 286.16 }, { "smiles": "CC(=O)C(CCC(=O)OC)Br", "cid": 46438, "name": "Compound_46438", "mw": 223.07 }, { "smiles": "CC(=O)C(CCC(=O)OC)Cl", "cid": 46439, "name": "Compound_46439", "mw": 178.62 }, { "smiles": "CCC(C(=O)O)SC(=N)N", "cid": 46441, "name": "Compound_46441", "mw": 162.21 }, { "smiles": "C(CC(=O)O)CSC(=[NH2+])N.[Br-]", "cid": 46442, "name": "Compound_46442", "mw": 243.13 }, { "smiles": "C(CC(=O)O)CSC(=N)N", "cid": 46443, "name": "Compound_46443", "mw": 162.21 }, { "smiles": "COC1=C2CCCC(C2=C(C=C1)Cl)[NH2+]CCC3=CC=CC=C3.[Cl-]", "cid": 46444, "name": "Compound_46444", "mw": 352.3 }, { "smiles": "COC1=C2CCCC(C2=C(C=C1)Cl)NCCC3=CC=CC=C3", "cid": 46445, "name": "Compound_46445", "mw": 315.84 }, { "smiles": "C[NH+](CC#C)C1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", "cid": 46446, "name": "Compound_46446", "mw": 300.23 }, { "smiles": "CN(CC#C)C1CCCC2=C(C=CC(=C12)Cl)OC", "cid": 46447, "name": "Compound_46447", "mw": 263.77 }, { "smiles": "COC1=C2CCCC(C2=C(C=C1)OC)[NH3+].[Cl-]", "cid": 46448, "name": "Compound_46448", "mw": 243.73 }, { "smiles": "COC1=C2CCCC(C2=C(C=C1)OC)N", "cid": 46449, "name": "Compound_46449", "mw": 207.27 }, { "smiles": "C[NH2+]C1CCCC2=C1C(=C(C=C2)OC)OC.[Cl-]", "cid": 46450, "name": "Compound_46450", "mw": 257.76 }, { "smiles": "CNC1CCCC2=C1C(=C(C=C2)OC)OC", "cid": 46451, "name": "Compound_46451", "mw": 221.3 }, { "smiles": "C[NH+](C)C1CCCC2=C1C(=CC(=C2OC)[N+](=O)[O-])[N+](=O)[O-].[Cl-]", "cid": 46452, "name": "Compound_46452", "mw": 331.76 }, { "smiles": "CN(C)C1CCCC2=C1C(=CC(=C2OC)[N+](=O)[O-])[N+](=O)[O-]", "cid": 46453, "name": "Compound_46453", "mw": 295.3 }, { "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)F)OC.[Cl-]", "cid": 46454, "name": "Compound_46454", "mw": 259.75 }, { "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)F)OC", "cid": 46455, "name": "Compound_46455", "mw": 223.29 }, { "smiles": "C[NH+](C)C1CCCC2=CC=CC=C12.[Cl-]", "cid": 46456, "name": "Compound_46456", "mw": 211.74 }, { "smiles": "CN(C)C1CCCC2=CC=CC=C12", "cid": 46457, "name": "Compound_46457", "mw": 175.28 }, { "smiles": "CC(C)C(=O)C1=C2C(CCCC2=C(C=C1)OC)N(C)C", "cid": 46458, "name": "Compound_46458", "mw": 275.39 }, { "smiles": "CC(C)CC(=O)C1=C2C(CCCC2=C(C=C1)OC)[NH+](C)C.[Cl-]", "cid": 46459, "name": "Compound_46459", "mw": 325.88 }, { "smiles": "CC(C)CC(=O)C1=C2C(CCCC2=C(C=C1)OC)N(C)C", "cid": 46460, "name": "Compound_46460", "mw": 289.42 }, { "smiles": "C[NH+](C)C1CCCC2=C1C=CC=C2OC.[Cl-]", "cid": 46461, "name": "Compound_46461", "mw": 241.76 }, { "smiles": "CN(C)C1CCCC2=C1C=CC=C2OC", "cid": 46462, "name": "Compound_46462", "mw": 205.3 }, { "smiles": "CC1(CCCC2=C1C=CC=C2OC)[NH2+]C.[Cl-]", "cid": 46463, "name": "Compound_46463", "mw": 241.76 }, { "smiles": "CC1(CCCC2=C1C=CC=C2OC)NC", "cid": 46464, "name": "Compound_46464", "mw": 205.3 }, { "smiles": "C[NH+](C)C1CCCC2=C1C=CC(=C2OC)[N+](=O)[O-].[Cl-]", "cid": 46465, "name": "Compound_46465", "mw": 286.76 }, { "smiles": "CN(C)C1CCCC2=C1C=CC(=C2OC)[N+](=O)[O-]", "cid": 46466, "name": "Compound_46466", "mw": 250.3 }, { "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)[N+](=O)[O-])OC.[Cl-]", "cid": 46467, "name": "Compound_46467", "mw": 286.76 }, { "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)[N+](=O)[O-])OC", "cid": 46468, "name": "Compound_46468", "mw": 250.3 }, { "smiles": "CCC(=O)C1=C2C(CCCC2=C(C=C1)OC)N(C)C", "cid": 46469, "name": "Compound_46469", "mw": 261.37 }, { "smiles": "CCCCC(=O)C1=C2C(CCCC2=C(C=C1)OC)[NH+](C)C.[Cl-]", "cid": 46470, "name": "Compound_46470", "mw": 325.88 }, { "smiles": "CCCCC(=O)C1=C2C(CCCC2=C(C=C1)OC)N(C)C", "cid": 46471, "name": "Compound_46471", "mw": 289.42 }, { "smiles": "COC1=C2CCCC(C2=C(C=C1)F)[NH3+].[Cl-]", "cid": 46472, "name": "Compound_46472", "mw": 231.7 }, { "smiles": "COC1=C2CCCC(C2=C(C=C1)F)N", "cid": 46473, "name": "Compound_46473", "mw": 195.24 }, { "smiles": "C[NH2+]C1CCCC2=CC=CC=C12.[Cl-]", "cid": 46474, "name": "Compound_46474", "mw": 197.71 }, { "smiles": "CNC1CCCC2=CC=CC=C12", "cid": 46475, "name": "Compound_46475", "mw": 161.25 }, { "smiles": "C1CC2C1C(=O)N(C2=O)C3=CC=CC4=CC=CC=C43", "cid": 46476, "name": "Compound_46476", "mw": 251.29 }, { "smiles": "C1CC2C1C(=O)N(C2=O)C3=CC4=CC=CC=C4C=C3", "cid": 46477, "name": "Compound_46477", "mw": 251.29 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CN=CC=C2", "cid": 46478, "name": "Compound_46478", "mw": 262.35 }, { "smiles": "CC1=CC(=C(C(=O)N1C)C#N)C", "cid": 46479, "name": "Compound_46479", "mw": 162.19 }, { "smiles": "CCCN1C(=O)C(C(=O)NC1=O)(CC)CC", "cid": 46481, "name": "Compound_46481", "mw": 226.28 }, { "smiles": "C1=CC=C(C=C1)C2(C(=O)NC(=O)NC2=O)C3=CC=CC=C3", "cid": 46484, "name": "Compound_46484", "mw": 280.28 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(COCC)OC(=O)N)C2=CC=CC=C2", "cid": 46485, "name": "Compound_46485", "mw": 377.4 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=C(C=C2)N", "cid": 46486, "name": "Compound_46486", "mw": 261.28 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(COCC(C)C)OC(=O)N)C2=CC=CC=C2", "cid": 46489, "name": "Compound_46489", "mw": 405.45 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(COC(C)C)OC(=O)N)C2=CC=CC=C2", "cid": 46490, "name": "Compound_46490", "mw": 391.42 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(COC)OC(=O)N)C2=CC=CC=C2", "cid": 46491, "name": "Compound_46491", "mw": 363.37 }, { "smiles": "CCCOCC(CN1C(=O)C(C(=O)NC1=O)(CC)C2=CC=CC=C2)OC(=O)N", "cid": 46492, "name": "Compound_46492", "mw": 391.42 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C)CCC(C)C", "cid": 46494, "name": "Compound_46494", "mw": 240.3 }, { "smiles": "CCCN1C(=O)C(C(=O)NC1=O)(CC)CCC(C)C", "cid": 46496, "name": "Compound_46496", "mw": 268.36 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)CC=C", "cid": 46500, "name": "Compound_46500", "mw": 224.26 }, { "smiles": "CCC=CCC1(C(=O)NC(=O)N(C1=O)C)CC", "cid": 46502, "name": "Compound_46502", "mw": 238.29 }, { "smiles": "CCC=CCC1(C(=O)NC(=O)NC1=O)CC", "cid": 46504, "name": "Compound_46504", "mw": 224.26 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CCC2=CC=CC=C2", "cid": 46508, "name": "Compound_46508", "mw": 260.29 }, { "smiles": "CCC(=CC)C1(C(=O)NC(=O)NC1=O)C(C)C", "cid": 46514, "name": "Compound_46514", "mw": 238.29 }, { "smiles": "CCCC1(C(=O)NC(=O)NC1=O)CC", "cid": 46516, "name": "Compound_46516", "mw": 198.22 }, { "smiles": "CCC=C(C)C1(C(=O)NC(=O)NC1=O)C(C)C", "cid": 46520, "name": "Compound_46520", "mw": 238.29 }, { "smiles": "CC(C)C=CC1(C(=O)NC(=O)NC1=O)C(C)C", "cid": 46522, "name": "Compound_46522", "mw": 238.29 }, { "smiles": "CCC=CCC1(C(=O)NC(=O)N(C1=O)C)C(C)C", "cid": 46524, "name": "Compound_46524", "mw": 252.31 }, { "smiles": "CCCC=CC1(C(=O)NC(=O)NC1=O)C(C)C", "cid": 46526, "name": "Compound_46526", "mw": 238.29 }, { "smiles": "CCC=CCC1(C(=O)NC(=O)NC1=O)C(C)C", "cid": 46528, "name": "Compound_46528", "mw": 238.29 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=NC4=C1C=CC(=C4C)Cl", "cid": 46529, "name": "Compound_46529", "mw": 291.78 }, { "smiles": "CC1=CC2=NC3=C(C(=C2C=C1F)C)C4=CC=CC=C4C=C3", "cid": 46530, "name": "Compound_46530", "mw": 275.33 }, { "smiles": "CC1=C2C(=C3C=CC4=CC=CC=C4C3=NC2=C(C=C1)C)C", "cid": 46531, "name": "Compound_46531", "mw": 271.36 }, { "smiles": "C1=CC=C(C(=C1)C=O)OCC(=O)O", "cid": 46533, "name": "Compound_46533", "mw": 180.16 }, { "smiles": "C1CNC(N1)(C(F)(F)F)C(F)(F)F.O", "cid": 46534, "name": "Compound_46534", "mw": 226.12 }, { "smiles": "C1CNC(N1)(C(F)(F)F)C(F)(F)F", "cid": 46535, "name": "Compound_46535", "mw": 208.1 }, { "smiles": "CC1CNC(N1)(C(F)(F)F)C(F)(F)F.O", "cid": 46536, "name": "Compound_46536", "mw": 240.15 }, { "smiles": "CC1CNC(N1)(C(F)(F)F)C(F)(F)F", "cid": 46537, "name": "Compound_46537", "mw": 222.13 }, { "smiles": "CC(C)N1CC(NC1)(C)C", "cid": 46538, "name": "Compound_46538", "mw": 142.25 }, { "smiles": "CC1(CN(CN1)C2=CC=CC=C2)C", "cid": 46539, "name": "Compound_46539", "mw": 176.26 }, { "smiles": "C1CCN(CC1)CCC(C2=CC=CC3=CC=CC=C32)C(=O)O", "cid": 46541, "name": "Compound_46541", "mw": 297.4 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C(CC3C=CC=CO3)C(=O)O", "cid": 46543, "name": "Compound_46543", "mw": 280.32 }, { "smiles": "C1CCN(C1)CCC(C2=CC=CC3=CC=CC=C32)C(=O)O", "cid": 46545, "name": "Compound_46545", "mw": 283.37 }, { "smiles": "CC(C(C1=CC=CC=C1O)O)NC", "cid": 46546, "name": "Compound_46546", "mw": 181.23 }, { "smiles": "COC1=C(C=CC(=C1)NNC2=CC=CC=C2)N=O.Cl", "cid": 46548, "name": "Compound_46548", "mw": 279.73 }, { "smiles": "COC1=C(C=CC(=C1)NNC2=CC=CC=C2)N=O", "cid": 46549, "name": "Compound_46549", "mw": 243.27 }, { "smiles": "COC1=C(C=CC(=C1)[NH2+]O)N=NC2=CC=CC=C2.[Cl-]", "cid": 46550, "name": "Compound_46550", "mw": 279.73 }, { "smiles": "COC1=C(C=CC(=C1)N=O)NNC2=CC=CC=C2", "cid": 46551, "name": "Compound_46551", "mw": 243.27 }, { "smiles": "COC1=C(C=CC(=C1)[N+](=O)[O-])N=NC2=CC=CC=C2", "cid": 46552, "name": "Compound_46552", "mw": 257.25 }, { "smiles": "CC(C(C1=CC=CC=C1)O)N(C)CC=CC2=CC=CC=C2", "cid": 46554, "name": "Compound_46554", "mw": 281.4 }, { "smiles": "C[N+](C)(C)CCCCCOC(=O)N.[Cl-]", "cid": 46555, "name": "Compound_46555", "mw": 224.73 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)CC[N+](C)(C)C.[I-]", "cid": 46557, "name": "Compound_46557", "mw": 364.23 }, { "smiles": "CC(CCC1=CC=C(C=C1)OC(=O)NC)[N+](C)(C)C.[I-]", "cid": 46559, "name": "Compound_46559", "mw": 392.28 }, { "smiles": "CN(C)C(=O)OC1=CC=C(C=C1)CC[N+](C)(C)C.[I-]", "cid": 46561, "name": "Compound_46561", "mw": 378.25 }, { "smiles": "CC[N+](CC)(CC=C)C1=CC=C(C=C1)OC(=O)NC.[I-]", "cid": 46563, "name": "Compound_46563", "mw": 390.27 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)[N+](C)(C)CC=C.[Br-]", "cid": 46565, "name": "Compound_46565", "mw": 315.21 }, { "smiles": "CN(C)C(=O)OC1=CC=C(C=C1)[N+](C)(C)CC=C.[I-]", "cid": 46567, "name": "Compound_46567", "mw": 376.24 }, { "smiles": "CNC(=O)OC1=CC=C(C=C1)[N+](C)(C)CC=C.[I-]", "cid": 46569, "name": "Compound_46569", "mw": 362.21 }, { "smiles": "CC(CCC1=CC(=CC=C1)OC(=O)NC)[N+](C)(C)C.[I-]", "cid": 46571, "name": "Compound_46571", "mw": 392.28 }, { "smiles": "CC[N+](C)(CC)C1=CC(=CC=C1)OC(=O)N(C)C.[Cl-]", "cid": 46573, "name": "Compound_46573", "mw": 286.8 }, { "smiles": "CC[N+](C)(CC)C1=CC(=CC=C1)OC(=O)NC.[Cl-]", "cid": 46574, "name": "Compound_46574", "mw": 272.78 }, { "smiles": "CCNC(=O)OC1=CC=CC(=C1)[N+](C)(CC)CC.[I-]", "cid": 46575, "name": "Compound_46575", "mw": 378.25 }, { "smiles": "CC[N+](C)(CC)C1=CC=C(C=C1)OC(=O)NC.[I-]", "cid": 46577, "name": "Compound_46577", "mw": 364.23 }, { "smiles": "CC[N+](C)(CC)C1=CC(=CC=C1)OC(=O)N2CCCCC2.[I-]", "cid": 46579, "name": "Compound_46579", "mw": 418.32 }, { "smiles": "CC[N+](C)(C)C1=CC(=CC=C1)OC(=O)NC.[Br-]", "cid": 46581, "name": "Compound_46581", "mw": 303.2 }, { "smiles": "CC[N+](C)(C)C1=CC=C(C=C1)OC(=O)N(C)C.[I-]", "cid": 46582, "name": "Compound_46582", "mw": 364.23 }, { "smiles": "CC[N+](C)(C)C1=CC=C(C=C1)OC(=O)NC.[I-]", "cid": 46584, "name": "Compound_46584", "mw": 350.2 }, { "smiles": "CN(C)C(=O)OC1=CC=C(C=C1)[N+](C)(C)CCO.[Br-]", "cid": 46586, "name": "Compound_46586", "mw": 333.23 }, { "smiles": "CCC[N+](C)(C)C1=CC(=CC=C1)OC(=O)NC.[Br-]", "cid": 46588, "name": "Compound_46588", "mw": 317.23 }, { "smiles": "C[N+](C)(C)CCOC(=O)N1CCCCC1.[I-]", "cid": 46590, "name": "Compound_46590", "mw": 342.22 }, { "smiles": "CCCCCCCC1=C(C=CC(=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", "cid": 46592, "name": "Compound_46592", "mw": 448.39 }, { "smiles": "CCCCCCC1=C(C=CC(=C1)[N+](C)(C)C)OC(=O)NC.[I-]", "cid": 46594, "name": "Compound_46594", "mw": 420.33 }, { "smiles": "CC(C)C1=CC(=C(C=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", "cid": 46596, "name": "Compound_46596", "mw": 392.28 }, { "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)NC)[N+](C)(C)C.[I-]", "cid": 46598, "name": "Compound_46598", "mw": 378.25 }, { "smiles": "CC(C1=CC(=C(C=C1)OC)OC(=O)NC)[N+](C)(C)C.[I-]", "cid": 46599, "name": "Compound_46599", "mw": 394.25 }, { "smiles": "CC[N+](C)(CC)CCN(C)C1=CC=C(C=C1)OC(=O)NC.[I-]", "cid": 46601, "name": "Compound_46601", "mw": 421.32 }, { "smiles": "CC1=CC(=C(C=C1)OC(=O)NC)C[N+](C)(C)C.[I-]", "cid": 46603, "name": "Compound_46603", "mw": 364.23 }, { "smiles": "CC(CC1=CC(=CC=C1)OC(=O)NC)[N+](C)(C)C.[I-]", "cid": 46605, "name": "Compound_46605", "mw": 378.25 }, { "smiles": "CC1=C(C=C(C=C1)OC(=O)NC)[N+](C)(C)CC=C.[Br-]", "cid": 46607, "name": "Compound_46607", "mw": 329.24 }, { "smiles": "CC1=C(C=C(C=C1)OC(=O)NC)[N+](C)(C)CC2=CC=CC=C2.[Br-]", "cid": 46609, "name": "Compound_46609", "mw": 379.3 }, { "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)C)O.[Br-]", "cid": 46611, "name": "Compound_46611", "mw": 246.15 }, { "smiles": "CC1=C(C=C(C=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", "cid": 46613, "name": "Compound_46613", "mw": 364.23 }, { "smiles": "CC1=C(C=C(C=C1)OC(=O)NC)[N+](C)(C)C.[I-]", "cid": 46615, "name": "Compound_46615", "mw": 350.2 }, { "smiles": "CC1=C(C=C(C=C1)OC(=O)N2CCCCC2)[N+](C)(C)C.[I-]", "cid": 46617, "name": "Compound_46617", "mw": 404.29 }, { "smiles": "CC1=C(C=C(C=C1)OC(=O)NC)[N+](C)(C)C.COS(=O)(=O)[O-]", "cid": 46619, "name": "Compound_46619", "mw": 334.39 }, { "smiles": "CCCCCC1=C(C=CC(=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", "cid": 46620, "name": "Compound_46620", "mw": 420.34 }, { "smiles": "CCCCCC1=C(C=CC(=C1)OC(=O)NC)[N+](C)(C)C.[I-]", "cid": 46622, "name": "Compound_46622", "mw": 406.31 }, { "smiles": "C1=CC=C(C(=C1)NC=O)OCC(=O)[O-].C1=CC=C(C(=C1)NC=O)OCC(=O)[O-].[Ca+2]", "cid": 46624, "name": "Compound_46624", "mw": 428.41 }, { "smiles": "C1=CC=C(C(=C1)NC=O)OCC(=O)O", "cid": 46625, "name": "Compound_46625", "mw": 195.17 }, { "smiles": "C1=CC=C2C(=C1)C(=C(S2)C3=C(C(=C(C=C3)OCC(=O)O)Cl)Cl)Cl", "cid": 46626, "name": "Compound_46626", "mw": 387.67 }, { "smiles": "C[NH+](CCOC(=O)CCl)CCOC(=O)CCl.[Cl-]", "cid": 46627, "name": "Compound_46627", "mw": 308.59 }, { "smiles": "CN(CCOC(=O)CCl)CCOC(=O)CCl", "cid": 46628, "name": "Compound_46628", "mw": 272.13 }, { "smiles": "C1=CC(=C(C(=C1C(=O)C2=CC=C(O2)Cl)Cl)Cl)OCC(=O)O", "cid": 46629, "name": "Compound_46629", "mw": 349.55 }, { "smiles": "CC(C)C1CCC(CC1)OC(=O)CCl", "cid": 46630, "name": "Compound_46630", "mw": 218.72 }, { "smiles": "CC(C)(OC)OC(=O)CCl", "cid": 46631, "name": "Compound_46631", "mw": 166.6 }, { "smiles": "C1=CC=C(C=C1)CCCOC(=O)CCl", "cid": 46632, "name": "Compound_46632", "mw": 212.68 }, { "smiles": "CC1=C(C=CC(=C1)Cl)OCC(=O)OCC[NH+](C)C.[Cl-]", "cid": 46633, "name": "Compound_46633", "mw": 308.2 }, { "smiles": "CC1=C(C=CC(=C1)Cl)OCC(=O)OCCN(C)C", "cid": 46634, "name": "Compound_46634", "mw": 271.74 }, { "smiles": "CCOC(=C(C#N)C(=O)OCC)C", "cid": 46635, "name": "Compound_46635", "mw": 183.21 }, { "smiles": "CC1CCCCN1CCCOC(=O)CC2CCCCC2", "cid": 46636, "name": "Compound_46636", "mw": 281.44 }, { "smiles": "C[NH+](C)CCOC(=O)COC1=C(C=C(C=C1)Cl)Cl.[Cl-]", "cid": 46637, "name": "Compound_46637", "mw": 328.62 }, { "smiles": "CN(C)CCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", "cid": 46638, "name": "Compound_46638", "mw": 292.16 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)OC2=CC=CC=C2.[Cl-]", "cid": 46639, "name": "Compound_46639", "mw": 334.85 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)OC2=CC=CC=C2", "cid": 46640, "name": "Compound_46640", "mw": 298.39 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC=CC=C1OC2=CC=CC=C2.[Cl-]", "cid": 46641, "name": "Compound_46641", "mw": 334.85 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=CC=C1OC2=CC=CC=C2", "cid": 46642, "name": "Compound_46642", "mw": 298.39 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC(=CC=C1)OC2=CC=CC=C2.[Cl-]", "cid": 46643, "name": "Compound_46643", "mw": 334.85 }, { "smiles": "CCN(CC)CC(=O)NC1=CC(=CC=C1)OC2=CC=CC=C2", "cid": 46644, "name": "Compound_46644", "mw": 298.39 }, { "smiles": "C1=CC=C(C=C1)NC(=O)C[Se][Se]CC(=O)NC2=CC=CC=C2", "cid": 46645, "name": "Compound_46645", "mw": 426.24 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)CF", "cid": 46646, "name": "Compound_46646", "mw": 197.21 }, { "smiles": "C1=CC=C(C=C1)NC(=O)C(OC(=O)N)S", "cid": 46647, "name": "Compound_46647", "mw": 226.26 }, { "smiles": "CC1=CC(=CC=C1)N=NCC(=O)NC2=CC=CC=C2", "cid": 46648, "name": "Compound_46648", "mw": 253.31 }, { "smiles": "CC(=O)OCC=COCC=C", "cid": 46649, "name": "Compound_46649", "mw": 156.18 }, { "smiles": "CCCCOC(=O)CO[NH3+].[Cl-]", "cid": 46650, "name": "Compound_46650", "mw": 183.63 }, { "smiles": "CCCCOC(=O)CON", "cid": 46651, "name": "Compound_46651", "mw": 147.17 }, { "smiles": "CCCCCCCCCCCCOC(=O)CO[NH3+].[Cl-]", "cid": 46652, "name": "Compound_46652", "mw": 295.85 }, { "smiles": "CCCCCCCCCCCCOC(=O)CON", "cid": 46653, "name": "Compound_46653", "mw": 259.39 }, { "smiles": "CCCOC(=O)CO[NH3+].[Cl-]", "cid": 46654, "name": "Compound_46654", "mw": 169.61 }, { "smiles": "CCCOC(=O)CON", "cid": 46655, "name": "Compound_46655", "mw": 133.15 }, { "smiles": "C(C(=O)O)N=NCC(=O)O", "cid": 46656, "name": "Compound_46656", "mw": 146.1 }, { "smiles": "CC(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)OCCC3CCCCN3", "cid": 46657, "name": "Compound_46657", "mw": 337.46 }, { "smiles": "CC(C)(OC)OC(=O)CBr", "cid": 46658, "name": "Compound_46658", "mw": 211.05 }, { "smiles": "CCCCC[As](C#N)C#N", "cid": 46659, "name": "Compound_46659", "mw": 198.1 }, { "smiles": "C1=CC=C(C=C1)[As](C=CCl)C=CCl", "cid": 46660, "name": "Compound_46660", "mw": 275.01 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=C(C=CC3=N2)C#N)N", "cid": 46661, "name": "Compound_46661", "mw": 219.25 }, { "smiles": "CN(C)C1=CC2=NC3=C(C=C2C=C1)C=C(C=C3)N", "cid": 46662, "name": "Compound_46662", "mw": 237.31 }, { "smiles": "COC(=O)C1=CC2=C(C3=CC=CC=C3N=C2C=C1)N", "cid": 46663, "name": "Compound_46663", "mw": 252.27 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=C(C=CC3=N2)C(=O)O)N", "cid": 46664, "name": "Compound_46664", "mw": 238.25 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C2C=CC=CC2=NC3=CC=CC=C31.[Cl-]", "cid": 46665, "name": "Compound_46665", "mw": 358.87 }, { "smiles": "CCN(CC)CCOC(=O)C1=C2C=CC=CC2=NC3=CC=CC=C31", "cid": 46666, "name": "Compound_46666", "mw": 322.41 }, { "smiles": "CC(CCCN(C)C)NC1=C2C(=CC(=C1)OC)C=C3C=C(C=CC3=N2)Cl", "cid": 46667, "name": "Compound_46667", "mw": 371.91 }, { "smiles": "C1CCC(CC1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 46668, "name": "Compound_46668", "mw": 276.38 }, { "smiles": "C1=CC(=CC2=NC3=C(C=C21)C=C(C=C3)S(=O)(=O)N)N", "cid": 46670, "name": "Compound_46670", "mw": 273.32 }, { "smiles": "C1=CC(=CC2=NC3=C(C=C21)C=C(C=C3)S(=O)(=O)O)N", "cid": 46671, "name": "Compound_46671", "mw": 274.3 }, { "smiles": "C[N+]1=C2C=C(C=CC2=CC3=CC=CC=C31)N.[Br-]", "cid": 46672, "name": "Compound_46672", "mw": 289.18 }, { "smiles": "C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)N.[Br-]", "cid": 46673, "name": "Compound_46673", "mw": 289.18 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C2C=CC=CC2=CC3=CC=CC=C31.[Cl-]", "cid": 46675, "name": "Compound_46675", "mw": 357.88 }, { "smiles": "CCN(CC)CCOC(=O)C1=C2C=CC=CC2=CC3=CC=CC=C31", "cid": 46676, "name": "Compound_46676", "mw": 321.42 }, { "smiles": "C1=CC=C(C=C1)CSC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N", "cid": 46677, "name": "Compound_46677", "mw": 361.42 }, { "smiles": "CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.Cl[Sb](Cl)Cl.Cl[Sb](Cl)Cl", "cid": 46678, "name": "Compound_46678", "mw": 742.49 }, { "smiles": "CC=C1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)O)O", "cid": 46680, "name": "Compound_46680", "mw": 310.4 }, { "smiles": "CC(=O)NC1=C(C=CC(=C1)[As](=O)([O-])[O-])O.[Ca+2]", "cid": 46681, "name": "Compound_46681", "mw": 313.15 }, { "smiles": "C1=CC(=CC=C1NCCC(=O)N)[As](=O)(O)O", "cid": 46683, "name": "Compound_46683", "mw": 288.13 }, { "smiles": "CC(C)(C(=O)N)NC1=CC=C(C=C1)[As](=O)(O)O", "cid": 46684, "name": "Compound_46684", "mw": 302.16 }, { "smiles": "CCC(C(=O)N)NC1=CC=C(C=C1)[As](=O)(O)O", "cid": 46685, "name": "Compound_46685", "mw": 302.16 }, { "smiles": "C1=CC=C2C(=C1)NC3=C([Se]2)C=C(C=C3)NC4=CC=C(C=C4)[As](=O)(O)O", "cid": 46686, "name": "Compound_46686", "mw": 461.21 }, { "smiles": "C=CC[As](Cl)Cl", "cid": 46687, "name": "Compound_46687", "mw": 186.9 }, { "smiles": "CCCCC[As](Br)Br", "cid": 46688, "name": "Compound_46688", "mw": 305.87 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)CC(=O)NC2=CC=CC=C2", "cid": 46689, "name": "Compound_46689", "mw": 283.33 }, { "smiles": "CCCCOC(=O)C(OC1=CC=CC=C1)(Cl)Cl", "cid": 46691, "name": "Compound_46691", "mw": 277.15 }, { "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)OC)O.[Cl-]", "cid": 46692, "name": "Compound_46692", "mw": 368.3 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)OC)O", "cid": 46693, "name": "Compound_46693", "mw": 331.84 }, { "smiles": "CC1C2=CC(=C(C=C2CC[NH2+]1)O)OC.[Cl-]", "cid": 46694, "name": "Compound_46694", "mw": 229.71 }, { "smiles": "CC1C2=CC(=C(C=C2CCN1)O)OC", "cid": 46695, "name": "Compound_46695", "mw": 193.25 }, { "smiles": "C.CC1C2=CC(=C(C=C2CC[NH2+]1)OC)O.[Cl-]", "cid": 46696, "name": "Compound_46696", "mw": 245.75 }, { "smiles": "CC1C2=CC(=C(C=C2CCN1)OC)O", "cid": 46697, "name": "Compound_46697", "mw": 193.25 }, { "smiles": "CCCCCCCCCCCCOC1=CC=C(C=C1)N=C=S", "cid": 46698, "name": "Compound_46698", "mw": 319.51 }, { "smiles": "C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N=C=S", "cid": 46699, "name": "Compound_46699", "mw": 292.35 }, { "smiles": "CC(C)C(C(=O)OCC(Br)(Br)Br)Br", "cid": 46700, "name": "Compound_46700", "mw": 445.77 }, { "smiles": "CC(C)C(C(=O)OCC(Cl)(Cl)Cl)Br", "cid": 46701, "name": "Compound_46701", "mw": 312.42 }, { "smiles": "C1=CC(=CC=C1C2=C(ON=C2)N)Cl", "cid": 46702, "name": "Compound_46702", "mw": 194.62 }, { "smiles": "CC1=NOC(=C1O)N=NC2=CC=CC=C2Cl", "cid": 46703, "name": "Compound_46703", "mw": 237.65 }, { "smiles": "CC1C[C@@H]2[C@H](C([C@]3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)NC1.CC(=O)O", "cid": 46704, "name": "Compound_46704", "mw": 485.67 }, { "smiles": "CC1C[C@@H]2[C@H](C([C@]3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)NC1", "cid": 46705, "name": "Compound_46705", "mw": 425.61 }, { "smiles": "CC1=C(C=C(C=C1)C(=O)N2CC2)N(CCCl)CCCl.O", "cid": 46706, "name": "Compound_46706", "mw": 319.23 }, { "smiles": "CC(=O)NC1=C[N+](=CC2=CC=CC=C21)CCC[N+](C)(C)C.[Br-].[Br-]", "cid": 46707, "name": "Compound_46707", "mw": 447.21 }, { "smiles": "C[N+](C)(C)CCC[N+]1=CC2=CC(=C(C=C2C=C1)OC)OC.[Br-].[Br-]", "cid": 46709, "name": "Compound_46709", "mw": 450.22 }, { "smiles": "C[N+]1(CCCC1)CCCC[N+]2=CC3=CC=CC=C3C=C2.[Br-].[Br-]", "cid": 46711, "name": "Compound_46711", "mw": 430.23 }, { "smiles": "C[N+]1(CCCC1)CCC[N+]2=CC3=CC=CC=C3C=C2.[Br-].[Br-]", "cid": 46713, "name": "Compound_46713", "mw": 416.2 }, { "smiles": "CC1=[N+](C=CC2=CC=CC=C12)CCC[N+](C)(C)C.[Br-].[Br-]", "cid": 46715, "name": "Compound_46715", "mw": 404.19 }, { "smiles": "CC1=CC2=CC=CC=C2C=[N+]1CCC[N+](C)(C)C.[Br-].[Br-]", "cid": 46717, "name": "Compound_46717", "mw": 404.19 }, { "smiles": "C1=CC=[N+](C=C1)CCC[N+]2=CC3=CC=CC=C3C=C2.[Br-].[Br-]", "cid": 46719, "name": "Compound_46719", "mw": 410.15 }, { "smiles": "CNC(=O)OC1=C(C2=C(C[N+](CC2)(C)C)C=C1)OC(=O)NC.[I-]", "cid": 46721, "name": "Compound_46721", "mw": 435.26 }, { "smiles": "CC1C2=CC=CC=C2CC[N+]1(C)CCC[N+](C)(C)C.[Br-].[Br-]", "cid": 46723, "name": "Compound_46723", "mw": 422.25 }, { "smiles": "CC[N+]1(CCC2=CC=CC=C2C1)CCC[N+](C)(C)C.[Br-].[Br-]", "cid": 46725, "name": "Compound_46725", "mw": 422.25 }, { "smiles": "C[N+]1(CCCC1)CCC[N+]2(CCC3=CC=CC=C3C2)C.[Br-].[Br-]", "cid": 46727, "name": "Compound_46727", "mw": 434.26 }, { "smiles": "C[N+]1(CCC2=CC=CC=C2C1)CCC[N+](C)(C)C.[Br-].[Br-]", "cid": 46729, "name": "Compound_46729", "mw": 408.22 }, { "smiles": "C[N+](C)(C)CCC[NH+]1CCC2=CC=CC=C2C1.[Br-].[Br-]", "cid": 46731, "name": "Compound_46731", "mw": 394.19 }, { "smiles": "CC[N+](CC)(CC)CCC[N+]1=CC2=CC=CC=C2C=C1.[Br-].[Br-]", "cid": 46733, "name": "Compound_46733", "mw": 432.24 }, { "smiles": "C[N+](C)(C)CCCCC[N+]1=CC2=CC=CC=C2C=C1.[Br-].[Br-]", "cid": 46735, "name": "Compound_46735", "mw": 418.22 }, { "smiles": "C[NH+]1CCC2=C(C1CCC3=CC=C(C=C3)Cl)C=CC(=C2O)OC.C(=O)(C(=O)[O-])O", "cid": 46737, "name": "Compound_46737", "mw": 421.88 }, { "smiles": "CN1CCC2=C(C1CCC3=CC=C(C=C3)Cl)C=CC(=C2O)OC", "cid": 46738, "name": "Compound_46738", "mw": 331.84 }, { "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)O)OC.[Cl-]", "cid": 46739, "name": "Compound_46739", "mw": 368.3 }, { "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)O)OC", "cid": 46740, "name": "Compound_46740", "mw": 331.84 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])[O-])Cl)Cl.[Na+]", "cid": 46741, "name": "Compound_46741", "mw": 229.98 }, { "smiles": "CCCC[Hg]", "cid": 46743, "name": "Compound_46743", "mw": 257.71 }, { "smiles": "CC(=O)O.C1=C(SC(=C1)[Hg])[Hg].O", "cid": 46746, "name": "Compound_46746", "mw": 561.37 }, { "smiles": "C1=C(SC(=C1)[Hg])[Hg]", "cid": 46747, "name": "Compound_46747", "mw": 483.31 }, { "smiles": "CCCCO[C@H]1C[C@@H]1[N+](C)(C)C.[I-]", "cid": 46748, "name": "Compound_46748", "mw": 299.2 }, { "smiles": "CCCC[N+](C)(CC)CCOCC[N+](C)(C)C.[I-].[I-]", "cid": 46750, "name": "Compound_46750", "mw": 500.25 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)OC2=CC=CC(=C2)[N+](C)(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]", "cid": 46752, "name": "Compound_46752", "mw": 552.62 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)C2=CC=C(C=C2)Cl.[Br-]", "cid": 46754, "name": "Compound_46754", "mw": 370.67 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)C2=CC(=CC=C2)Cl.[Br-]", "cid": 46756, "name": "Compound_46756", "mw": 370.67 }, { "smiles": "C[N+](CCCl)(CC1=CC=CC=C1)CC2=CC=CC=C2.COS(=O)(=O)[O-]", "cid": 46758, "name": "Compound_46758", "mw": 385.91 }, { "smiles": "CC[NH+](CC[N+](C)(CCO)CCO)CCCl.[Cl-].[Cl-]", "cid": 46760, "name": "Compound_46760", "mw": 325.71 }, { "smiles": "CC(C)[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Cl-]", "cid": 46762, "name": "Compound_46762", "mw": 377.91 }, { "smiles": "CC[N+](C)(CC)CCCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Cl-]", "cid": 46764, "name": "Compound_46764", "mw": 391.94 }, { "smiles": "CC[N+](C)(C)CCCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Cl-]", "cid": 46766, "name": "Compound_46766", "mw": 377.91 }, { "smiles": "CC[N+](C)(CC)C1=CC=CC(=C1)C(=O)OC2=CC=CC=C2.[Br-]", "cid": 46768, "name": "Compound_46768", "mw": 364.28 }, { "smiles": "C[N+](C)(C)C1=CC=CC=C1OC(=O)C2=CC=CC=C2.[Br-]", "cid": 46770, "name": "Compound_46770", "mw": 336.23 }, { "smiles": "C[N+](C)(C)C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2.[Br-]", "cid": 46772, "name": "Compound_46772", "mw": 336.23 }, { "smiles": "C[N+](C)(C)CC1=CC=CC=C1OC(=O)C2=CC=CC=C2.[Br-]", "cid": 46774, "name": "Compound_46774", "mw": 350.26 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)C2=CC=CC=C2.[Br-]", "cid": 46776, "name": "Compound_46776", "mw": 336.23 }, { "smiles": "CC[N+](CC)(CCOC1=CC=C(C=C1)C=CC2=CC=CC=C2)CC3=CC=CC=C3.[Br-]", "cid": 46778, "name": "Compound_46778", "mw": 466.46 }, { "smiles": "C[N+](C)(CC1=CC=CC=C1)C2=CC(=CC=C2)O.[Br-]", "cid": 46780, "name": "Compound_46780", "mw": 308.22 }, { "smiles": "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.C(#N)[S-]", "cid": 46782, "name": "Compound_46782", "mw": 470.72 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)CC1=CC=C(C=C1)C2=CC=CC=C2.[I-]", "cid": 46783, "name": "Compound_46783", "mw": 453.36 }, { "smiles": "CC[N+](CC)(CC)CCOC(=O)CC1=CC=C(C=C1)C2=CC=CC=C2.[I-]", "cid": 46785, "name": "Compound_46785", "mw": 467.39 }, { "smiles": "CC[N+](C)(CC)CCOC1=CC=CC=C1C2=CC=CC=C2.[I-]", "cid": 46787, "name": "Compound_46787", "mw": 411.33 }, { "smiles": "C[N+](C)(CCO)CNC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC[N+](C)(C)CCO.[Br-].[Br-]", "cid": 46789, "name": "Compound_46789", "mw": 604.38 }, { "smiles": "CC[N+](CC)(CC)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](CC)(CC)CC.[I-].[I-]", "cid": 46791, "name": "Compound_46791", "mw": 692.46 }, { "smiles": "CC(CC(=O)C1=CNC2=C1C=C(C=C2)C3=CC=CC=C3)[NH3+].[Cl-]", "cid": 46793, "name": "Compound_46793", "mw": 314.82 }, { "smiles": "CC(CC(=O)C1=CNC2=C1C=C(C=C2)C3=CC=CC=C3)N", "cid": 46794, "name": "Compound_46794", "mw": 278.36 }, { "smiles": "CC1=CC(=C(C(=C1)[N+](C)(C)C)OC(=O)C)C.[Br-]", "cid": 46795, "name": "Compound_46795", "mw": 302.21 }, { "smiles": "C[N+](C)(C)COC(=O)CCCCC(=O)OC[N+](C)(C)C.[I-].[I-]", "cid": 46797, "name": "Compound_46797", "mw": 544.21 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)C2=CC=C(C=C2)N.[Br-]", "cid": 46799, "name": "Compound_46799", "mw": 351.24 }, { "smiles": "C[N+](C)(C)C1=CC=CC(=C1)N.[I-]", "cid": 46801, "name": "Compound_46801", "mw": 278.14 }, { "smiles": "C[N+](C)(C)CCCCN1CC2CCCC(C2)C1.[I-]", "cid": 46802, "name": "Compound_46802", "mw": 366.33 }, { "smiles": "C[N+](C)(C)CCN1CC2CCCC(C2)C1.[I-]", "cid": 46804, "name": "Compound_46804", "mw": 338.28 }, { "smiles": "C[N+](C)(C)CCCN1CC2CCCC(C2)C1.[I-]", "cid": 46806, "name": "Compound_46806", "mw": 352.3 }, { "smiles": "C[NH+]1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)Br.[Cl-]", "cid": 46808, "name": "Compound_46808", "mw": 386.72 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)Br", "cid": 46809, "name": "Compound_46809", "mw": 350.26 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)C(=C)C(=O)OC2CC3CCC(C2)[NH+]3C.[Cl-]", "cid": 46810, "name": "Compound_46810", "mw": 363.93 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)C(=C)C(=O)OC2CC3CCC(C2)N3C", "cid": 46811, "name": "Compound_46811", "mw": 327.47 }, { "smiles": "C[NH+]1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3Cl.[Cl-]", "cid": 46812, "name": "Compound_46812", "mw": 342.27 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3Cl", "cid": 46813, "name": "Compound_46813", "mw": 305.8 }, { "smiles": "C[NH+]1C2CCC1CC(C2)OC(=O)C(=C)C3=CC(=CC=C3)Cl.[Cl-]", "cid": 46814, "name": "Compound_46814", "mw": 342.27 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC(=CC=C3)Cl", "cid": 46815, "name": "Compound_46815", "mw": 305.8 }, { "smiles": "C[NH+]1C2CCC1CC(C2)OC(=O)C(=C)C3=C(C=CC=C3Cl)Cl.[Cl-]", "cid": 46816, "name": "Compound_46816", "mw": 376.71 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)C(=C)C3=C(C=CC=C3Cl)Cl", "cid": 46817, "name": "Compound_46817", "mw": 340.25 }, { "smiles": "CC[NH+](CC)CCOC(=O)C(=C)C1=CC=CC=C1.[Cl-]", "cid": 46818, "name": "Compound_46818", "mw": 283.8 }, { "smiles": "CCN(CC)CCOC(=O)C(=C)C1=CC=CC=C1", "cid": 46819, "name": "Compound_46819", "mw": 247.34 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)OC", "cid": 46820, "name": "Compound_46820", "mw": 301.39 }, { "smiles": "C[NH+]1CCC(CC1)OC(=O)C(=C)C2=CC=CC=C2.[Cl-]", "cid": 46821, "name": "Compound_46821", "mw": 281.78 }, { "smiles": "CN1CCC(CC1)OC(=O)C(=C)C2=CC=CC=C2", "cid": 46822, "name": "Compound_46822", "mw": 245.32 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)C(F)(F)F.CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)C(F)(F)F.CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)C(F)(F)F.CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)C(F)(F)F.O", "cid": 46823, "name": "Compound_46823", "mw": 1375.44 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)C(F)(F)F", "cid": 46824, "name": "Compound_46824", "mw": 339.36 }, { "smiles": "C1CC2CC[N+](C1)(CC2)CC3=CC=CC=C3Cl.[Cl-]", "cid": 46825, "name": "Compound_46825", "mw": 286.25 }, { "smiles": "C1CCC(CC1)C[N+]23CCCC(CC2)CC3.[Cl-]", "cid": 46827, "name": "Compound_46827", "mw": 257.85 }, { "smiles": "CCC1C2CCC(C2)CN1C", "cid": 46829, "name": "Compound_46829", "mw": 153.27 }, { "smiles": "CC1C(C2CCC(C2)N1C)(C)C", "cid": 46830, "name": "Compound_46830", "mw": 167.3 }, { "smiles": "CC1C2CCC(C2)C(N1C)C", "cid": 46831, "name": "Compound_46831", "mw": 153.27 }, { "smiles": "CC1C2CCC(C2)C(N1)(C)C", "cid": 46832, "name": "Compound_46832", "mw": 153.27 }, { "smiles": "CC1C(C2CCC(C2)N1)(C)C", "cid": 46833, "name": "Compound_46833", "mw": 153.27 }, { "smiles": "CN(C)C(=O)OC1=CC(=CC=C1)[As+](C)(C)C.[I-]", "cid": 46834, "name": "Compound_46834", "mw": 411.12 }, { "smiles": "C=CCCC[As](Cl)Cl", "cid": 46836, "name": "Compound_46836", "mw": 214.95 }, { "smiles": "C1=CC(=CC(=C1)[As](Cl)Cl)C(F)(F)F", "cid": 46837, "name": "Compound_46837", "mw": 290.93 }, { "smiles": "CCCO[As](CC)OCCC", "cid": 46838, "name": "Compound_46838", "mw": 222.16 }, { "smiles": "C1=CC(=C(C=C1[As]=O)N)OCCO", "cid": 46839, "name": "Compound_46839", "mw": 243.09 }, { "smiles": "C1=CC=C(C=C1)[As](=O)(C2=CC=CC=C2)O[N+](=O)[O-]", "cid": 46840, "name": "Compound_46840", "mw": 307.14 }, { "smiles": "C1=COC(=C1)[As](C2=CC=CO2)C3=CC=CO3", "cid": 46841, "name": "Compound_46841", "mw": 276.12 }, { "smiles": "CCCCCCCC[As](CCCCCCCC)CCCCCCCC", "cid": 46842, "name": "Compound_46842", "mw": 414.59 }, { "smiles": "CC1CC(CC(C1)(C)C)[As](C2CC(CC(C2)(C)C)C)C3CC(CC(C3)(C)C)C", "cid": 46843, "name": "Compound_46843", "mw": 450.63 }, { "smiles": "CC[As+](C)(CC)C1=CC=CC(=C1)O.[I-]", "cid": 46844, "name": "Compound_46844", "mw": 368.09 }, { "smiles": "CC[As+](C)(CC)C1=CC=CC(=C1)OC(=O)NC.[I-]", "cid": 46846, "name": "Compound_46846", "mw": 425.14 }, { "smiles": "CNC(=O)OC1=CC=CC=C1[As+](C)(C)C.[I-]", "cid": 46848, "name": "Compound_46848", "mw": 397.09 }, { "smiles": "C[As+](C)(C)CI.[I-]", "cid": 46850, "name": "Compound_46850", "mw": 387.86 }, { "smiles": "C1=CC(=CC=C1N)[As+](C2=CC=C(C=C2)N)(C3=CC=C(C=C3)N)C4=CC=C(C=C4)N.[Cl-]", "cid": 46852, "name": "Compound_46852", "mw": 478.86 }, { "smiles": "C1=CC(=CC=C1C(=O)NC(CC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N", "cid": 46855, "name": "Compound_46855", "mw": 426.39 }, { "smiles": "CCCC[As](CC)Cl", "cid": 46856, "name": "Compound_46856", "mw": 196.55 }, { "smiles": "CCCC[As](CC)C#N", "cid": 46857, "name": "Compound_46857", "mw": 187.12 }, { "smiles": "C1=CC=C(C=C1)[As](C=CCl)Cl", "cid": 46858, "name": "Compound_46858", "mw": 248.97 }, { "smiles": "C1=COC(=C1)[As](C2=CC=CO2)Cl", "cid": 46859, "name": "Compound_46859", "mw": 244.51 }, { "smiles": "C[As](C)SCCCl", "cid": 46860, "name": "Compound_46860", "mw": 200.57 }, { "smiles": "CS[As](C=CCl)SC", "cid": 46861, "name": "Compound_46861", "mw": 230.62 }, { "smiles": "CO[As](C=CCl)OC", "cid": 46862, "name": "Compound_46862", "mw": 198.48 }, { "smiles": "C1=COC(=C1)[As](C#N)C2=CC=CO2", "cid": 46863, "name": "Compound_46863", "mw": 235.07 }, { "smiles": "CCCC(=C[As](Cl)Cl)Cl", "cid": 46864, "name": "Compound_46864", "mw": 249.4 }, { "smiles": "CCOC1=C(C=C(C=C1[N+](=O)[O-])[As](Cl)Cl)[N+](=O)[O-]", "cid": 46865, "name": "Compound_46865", "mw": 356.98 }, { "smiles": "CCOCC[As](Cl)Cl", "cid": 46866, "name": "Compound_46866", "mw": 218.94 }, { "smiles": "CCCCCCC[As](Cl)Cl", "cid": 46867, "name": "Compound_46867", "mw": 245.03 }, { "smiles": "CCCCCC[As](Cl)Cl", "cid": 46868, "name": "Compound_46868", "mw": 231.0 }, { "smiles": "CC(C)CC[As](Cl)Cl", "cid": 46869, "name": "Compound_46869", "mw": 216.97 }, { "smiles": "COCC[As](Cl)Cl", "cid": 46870, "name": "Compound_46870", "mw": 204.92 }, { "smiles": "CCC(C)C[As](Cl)Cl", "cid": 46871, "name": "Compound_46871", "mw": 216.97 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[Hg])N.O", "cid": 46872, "name": "Compound_46872", "mw": 355.72 }, { "smiles": "C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)[NH3+].[Cl-]", "cid": 46873, "name": "Compound_46873", "mw": 303.62 }, { "smiles": "C1=CC(=CC=C1N)S(=O)(=O)NS(=O)(=O)CCN", "cid": 46874, "name": "Compound_46874", "mw": 279.34 }, { "smiles": "C(C(CNC(=O)CCl)O)NC(=O)CCl", "cid": 46875, "name": "Compound_46875", "mw": 243.09 }, { "smiles": "C(C(CNC(=O)CI)O)NC(=O)CI", "cid": 46876, "name": "Compound_46876", "mw": 425.99 }, { "smiles": "CC(=O)NC1=CC=CC2=C1[NH+](C3=CC=CC=C23)C.[Cl-]", "cid": 46877, "name": "Compound_46877", "mw": 274.75 }, { "smiles": "CC(=O)NC1=CC=CC2=C1N(C3=CC=CC=C23)C", "cid": 46878, "name": "Compound_46878", "mw": 238.29 }, { "smiles": "CC[N+](C)(CC)CCOC1=CC=C(C=C1)OCC[N+](C)(CC)CC.[I-].[I-]", "cid": 46879, "name": "Compound_46879", "mw": 592.34 }, { "smiles": "C[N+](C)(C)CCOC1=CC=C(C=C1)OCC[N+](C)(C)C.[I-].[I-]", "cid": 46881, "name": "Compound_46881", "mw": 536.24 }, { "smiles": "CC[N+](CC)(CC)CCC1=CC=CC=C1.[I-]", "cid": 46883, "name": "Compound_46883", "mw": 333.26 }, { "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)C.C1=CC(=CC=C1F)S(=O)(=O)[O-]", "cid": 46885, "name": "Compound_46885", "mw": 487.77 }, { "smiles": "C1=CC(=CC=C1F)S(=O)(=O)O", "cid": 46886, "name": "Compound_46886", "mw": 176.17 }, { "smiles": "C[N+](C)(CCO)CC(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)C[N+](C)(C)CCO.[Br-].[Br-]", "cid": 46887, "name": "Compound_46887", "mw": 590.35 }, { "smiles": "CC[N+](C)(C)CC(C)OC(C)C[N+](C)(C)CC.[Br-].[Br-]", "cid": 46889, "name": "Compound_46889", "mw": 406.25 }, { "smiles": "CC(C[N+](C)(C)C)OC(C)C[N+](C)(C)C.[I-].[I-]", "cid": 46891, "name": "Compound_46891", "mw": 472.19 }, { "smiles": "CC[N+](C)(CC)CCCOCCC[N+](C)(CC)CC.[I-].[I-]", "cid": 46893, "name": "Compound_46893", "mw": 528.3 }, { "smiles": "CC[N+](C)(C)CCCOCCC[N+](C)(C)CC.[Br-].[Br-]", "cid": 46895, "name": "Compound_46895", "mw": 406.25 }, { "smiles": "CC[N+](CC)(CC)CCCOCCC[N+](CC)(CC)CC.[Br-].[Br-]", "cid": 46897, "name": "Compound_46897", "mw": 462.36 }, { "smiles": "C[N+](C)(C)CCCOCCC[N+](C)(C)C.[I-].[I-]", "cid": 46899, "name": "Compound_46899", "mw": 472.19 }, { "smiles": "C[N+](C)(CCOCC[N+](C)(C)CC=C)CC=C.[Br-].[Br-]", "cid": 46901, "name": "Compound_46901", "mw": 402.21 }, { "smiles": "CCCC[N+](C)(C)CCOCC[N+](C)(C)CCCC.[Br-].[Br-]", "cid": 46903, "name": "Compound_46903", "mw": 434.3 }, { "smiles": "CCOC(=O)CC[N+](C)(C)CCOCC[N+](C)(C)CCC(=O)OCC.[Cl-].[Cl-]", "cid": 46905, "name": "Compound_46905", "mw": 433.42 }, { "smiles": "CC[N+](C)(C)CCOCC[N+](C)(C)CC.[Br-].[Br-]", "cid": 46907, "name": "Compound_46907", "mw": 378.19 }, { "smiles": "CCCCCCCC[N+](C)(C)CCOCC[N+](C)(C)CCCCCCCC.[Br-].[Br-]", "cid": 46909, "name": "Compound_46909", "mw": 546.52 }, { "smiles": "CCC[N+](C)(C)CCOCC[N+](C)(C)CCC.[Br-].[Br-]", "cid": 46911, "name": "Compound_46911", "mw": 406.25 }, { "smiles": "CC[N+](CC)(CC)CCOCC[N+](CC)(CC)CC.[Br-].[Br-]", "cid": 46913, "name": "Compound_46913", "mw": 434.3 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)CC2=CC=CC=C2.[Br-]", "cid": 46915, "name": "Compound_46915", "mw": 350.26 }, { "smiles": "CC[N+](CC)(CC)C(C#N)C1=CC=CC=C1.[Br-]", "cid": 46917, "name": "Compound_46917", "mw": 297.24 }, { "smiles": "CC1=CC(=C(C=C1[N+](C)(C)C)OC(=O)NC)C.[I-]", "cid": 46919, "name": "Compound_46919", "mw": 364.23 }, { "smiles": "CC1=CC(=C(C(=C1C[N+](C)(C)CC2=CC=CC=C2)OC)C[N+](C)(C)CC3=CC=CC=C3)C.[Cl-].[Cl-]", "cid": 46921, "name": "Compound_46921", "mw": 503.56 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)NC2=CC=C(C=C2)OC.[I-]", "cid": 46923, "name": "Compound_46923", "mw": 428.27 }, { "smiles": "CN(CCC[N+](C)(C)C)CCC[N+](C)(C)C.[Br-].[Br-]", "cid": 46925, "name": "Compound_46925", "mw": 391.24 }, { "smiles": "CNC(=O)COC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]", "cid": 46927, "name": "Compound_46927", "mw": 334.39 }, { "smiles": "C[N+](C)(CCO)C(=O)CC1=CC=C(C=C1)CC2=CC=C(C=C2)CC(=O)[N+](C)(C)CCO.[Br-].[Br-]", "cid": 46929, "name": "Compound_46929", "mw": 588.38 }, { "smiles": "CN(CC[N+](C)(CCO)CCO)CC[N+](C)(CCO)CCO.[Cl-].[Cl-]", "cid": 46931, "name": "Compound_46931", "mw": 394.38 }, { "smiles": "CC[N+](C)(CC)CCOCC[N+](CC)(CC)CC.[Br-].[Br-]", "cid": 46933, "name": "Compound_46933", "mw": 420.27 }, { "smiles": "CC[N+](C)(CC)C(C#N)C1=CC=CC=C1.[I-]", "cid": 46935, "name": "Compound_46935", "mw": 330.21 }, { "smiles": "CC[N+](C)(C)CC(C)OCC[N+](CC)(CC)CC.[Br-].[Br-]", "cid": 46937, "name": "Compound_46937", "mw": 420.27 }, { "smiles": "CC[N+](CC)(CC)CCOC(C)C[N+](CC)(CC)CC.[I-].[I-]", "cid": 46939, "name": "Compound_46939", "mw": 542.33 }, { "smiles": "CC(C[N+](C)(C)C)OCC[N+](C)(C)C.[I-].[I-]", "cid": 46941, "name": "Compound_46941", "mw": 458.17 }, { "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)CC2=CC=CC=C2)OC(=O)NC.[Cl-]", "cid": 46943, "name": "Compound_46943", "mw": 334.85 }, { "smiles": "CC[N+](C)(CC)C1=CC(=C(C=C1)C)OC(=O)N(C)C.[I-]", "cid": 46945, "name": "Compound_46945", "mw": 392.28 }, { "smiles": "CC[N+](C)(CC)C1=C(C=C(C=C1)OC(=O)N(C)C)C.[I-]", "cid": 46947, "name": "Compound_46947", "mw": 392.28 }, { "smiles": "CC[N+](C)(CC)C1=CC(=C(C=C1)C)OC(=O)NC.[I-]", "cid": 46949, "name": "Compound_46949", "mw": 378.25 }, { "smiles": "CC[N+](C)(CC)C1=C(C=C(C=C1)OC(=O)NC)C.[I-]", "cid": 46951, "name": "Compound_46951", "mw": 378.25 }, { "smiles": "CCOC(=O)C[N+](C)(C)C1=CC(=C(C=C1)C)OC(=O)NC.[Cl-]", "cid": 46953, "name": "Compound_46953", "mw": 330.81 }, { "smiles": "CC[N+](C)(C)C1=CC(=C(C=C1)C)OC(=O)NC.[Cl-]", "cid": 46955, "name": "Compound_46955", "mw": 272.78 }, { "smiles": "CC[N+](C)(C)C1=C(C=C(C=C1)OC(=O)N(C)C)C.[I-]", "cid": 46956, "name": "Compound_46956", "mw": 378.25 }, { "smiles": "CC[N+](C)(C)C1=C(C=C(C=C1)OC(=O)NC)C.[I-]", "cid": 46958, "name": "Compound_46958", "mw": 364.23 }, { "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)CCO)OC(=O)NC.[I-]", "cid": 46960, "name": "Compound_46960", "mw": 380.23 }, { "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)C)OC(=O)NC.OS(=O)(=O)[O-]", "cid": 46962, "name": "Compound_46962", "mw": 320.37 }, { "smiles": "CNC(=O)OCC1=CC=C(C=C1)[N+](C)(C)C.[Cl-]", "cid": 46963, "name": "Compound_46963", "mw": 258.75 }, { "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)C)OC(=O)NC.[Cl-]", "cid": 46965, "name": "Compound_46965", "mw": 258.75 }, { "smiles": "C[N+](C)(C)C1=CC=C(C=C1)CO.[I-]", "cid": 46966, "name": "Compound_46966", "mw": 293.15 }, { "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)C)OC(=O)N.[I-]", "cid": 46968, "name": "Compound_46968", "mw": 336.17 }, { "smiles": "CC1=C(C(=CC=C1)[N+](C)(C)C)OC(=O)N(C)C.[I-]", "cid": 46970, "name": "Compound_46970", "mw": 364.23 }, { "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)C)OC(=O)N(C)C.[I-]", "cid": 46972, "name": "Compound_46972", "mw": 364.23 }, { "smiles": "CC1=C(C=CC(=C1)[N+](C)(C)C)OC(=O)N(C)C.[I-]", "cid": 46974, "name": "Compound_46974", "mw": 364.23 }, { "smiles": "CC1=C(C=CC(=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", "cid": 46976, "name": "Compound_46976", "mw": 364.23 }, { "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)C)OC(=O)N(C)OC.[I-]", "cid": 46978, "name": "Compound_46978", "mw": 380.23 }, { "smiles": "CC1=CC(=CC(=C1)OC(=O)NC)[N+](C)(C)C.[I-]", "cid": 46980, "name": "Compound_46980", "mw": 350.2 }, { "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)[N+](C)(C)C.[I-]", "cid": 46982, "name": "Compound_46982", "mw": 350.2 }, { "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)C)OC(=O)N2CCCCC2.[I-]", "cid": 46984, "name": "Compound_46984", "mw": 404.29 }, { "smiles": "CC[N+](C)(C)C1=C(C=C(C(=C1)C)OC(=O)NC)C.[I-]", "cid": 46986, "name": "Compound_46986", "mw": 378.25 }, { "smiles": "CCOCCCOC(=O)C=C", "cid": 46988, "name": "Compound_46988", "mw": 158.2 }, { "smiles": "CCOC(=O)C=CSC1=CC=CC=C1", "cid": 46989, "name": "Compound_46989", "mw": 208.28 }, { "smiles": "CC(CC12CC3(CC(C1C4=CC=CC=C4)CC(C3)(C2)C)C)NC.Cl", "cid": 46990, "name": "Compound_46990", "mw": 347.97 }, { "smiles": "CC(CC12CC3(CC(C1C4=CC=CC=C4)CC(C3)(C2)C)C)NC", "cid": 46991, "name": "Compound_46991", "mw": 311.51 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N4CCN(CC4)O.Cl.Cl", "cid": 46992, "name": "Compound_46992", "mw": 351.36 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N4CCN(CC4)O", "cid": 46993, "name": "Compound_46993", "mw": 278.44 }, { "smiles": "C1CN(CCN1CC(COC2=CC=CC(=C2O)C(=O)C3=CC=CC=C3)O)C4=CC=CC=C4.Cl.Cl", "cid": 46995, "name": "Compound_46995", "mw": 505.44 }, { "smiles": "C1CN(CCN1CC(COC2=CC=CC(=C2O)C(=O)C3=CC=CC=C3)O)C4=CC=CC=C4", "cid": 46996, "name": "Compound_46996", "mw": 432.52 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)NC4=CC=CC=C4[Se]3", "cid": 46997, "name": "Compound_46997", "mw": 296.23 }, { "smiles": "CC1CCCCN1CC(C)OC(=O)C2=CC=CC=C2", "cid": 46998, "name": "Compound_46998", "mw": 261.37 }, { "smiles": "CC1CCN(CC1)C(C)CCOC(=O)C2=CC=CC=C2", "cid": 46999, "name": "Compound_46999", "mw": 275.39 }, { "smiles": "CC1CCCCN1CCCCOC(=O)C2=CC=CC=C2", "cid": 47000, "name": "Compound_47000", "mw": 275.39 }, { "smiles": "CC1CCCCN1CCOCCOC(=O)C2=CC=CC=C2", "cid": 47001, "name": "Compound_47001", "mw": 291.39 }, { "smiles": "CC1CCCCN1CCCCCCOC(=O)C2=CC=CC=C2", "cid": 47002, "name": "Compound_47002", "mw": 303.45 }, { "smiles": "CC1CCCCN1CCCCCOC(=O)C2=CC=CC=C2", "cid": 47003, "name": "Compound_47003", "mw": 289.42 }, { "smiles": "CCCCCOC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C", "cid": 47005, "name": "Compound_47005", "mw": 347.5 }, { "smiles": "CCCCCC1CCCCN1CCCOC(=O)C2=CC=CC=C2", "cid": 47006, "name": "Compound_47006", "mw": 317.47 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OCCC3=CC=CC=C3", "cid": 47007, "name": "Compound_47007", "mw": 381.52 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OC3=CC=CC=C3", "cid": 47008, "name": "Compound_47008", "mw": 353.46 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)C3=CC=CC=C3", "cid": 47009, "name": "Compound_47009", "mw": 337.46 }, { "smiles": "C1=CC=C(C=C1)C2=C(C(=CC=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)O", "cid": 47011, "name": "Compound_47011", "mw": 333.34 }, { "smiles": "CCCOC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C", "cid": 47012, "name": "Compound_47012", "mw": 319.45 }, { "smiles": "CCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]", "cid": 47013, "name": "Compound_47013", "mw": 348.42 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]", "cid": 47015, "name": "Compound_47015", "mw": 320.37 }, { "smiles": "CN(C1=CC=CC=C1)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C.COS(=O)(=O)[O-]", "cid": 47016, "name": "Compound_47016", "mw": 396.47 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)N2CCCCC2.COS(=O)(=O)[O-]", "cid": 47018, "name": "Compound_47018", "mw": 374.46 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2.COS(=O)(=O)[O-]", "cid": 47020, "name": "Compound_47020", "mw": 382.44 }, { "smiles": "CCCC1=C(C=CC(=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", "cid": 47022, "name": "Compound_47022", "mw": 392.28 }, { "smiles": "CCCC1=C(C=CC(=C1)[N+](C)(C)C)OC(=O)NC.[I-]", "cid": 47024, "name": "Compound_47024", "mw": 378.25 }, { "smiles": "CCOC(C)C[N+](C)(C)C.[Cl-]", "cid": 47026, "name": "Compound_47026", "mw": 181.71 }, { "smiles": "C[N+](C)(C)CCCOC(=O)N.[I-]", "cid": 47028, "name": "Compound_47028", "mw": 288.13 }, { "smiles": "CC[N+](C)(C)C1=C(C=CC(=C1OC(=O)NC)C)C(C)C.[I-]", "cid": 47030, "name": "Compound_47030", "mw": 406.31 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)[N+](C)(C)C)OC(=O)N(C)C.[I-]", "cid": 47032, "name": "Compound_47032", "mw": 406.31 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)[N+](C)(C)C)OC(=O)N2CCOCC2.[I-]", "cid": 47034, "name": "Compound_47034", "mw": 448.35 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)[N+](C)(C)C)OC(=O)N2CCCCC2.[I-]", "cid": 47036, "name": "Compound_47036", "mw": 446.37 }, { "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)CC(=O)C)OC(=O)NC.[Cl-]", "cid": 47038, "name": "Compound_47038", "mw": 300.79 }, { "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)CC=C)OC(=O)NC.[Cl-]", "cid": 47040, "name": "Compound_47040", "mw": 284.79 }, { "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)[N+](C)(C)CC=C.[I-]", "cid": 47042, "name": "Compound_47042", "mw": 376.24 }, { "smiles": "C[N+](C)(C)C1=CC(=CC(=C1)O)[N+](C)(C)C.[Cl-].[Cl-]", "cid": 47044, "name": "Compound_47044", "mw": 281.23 }, { "smiles": "CNC(=O)OC1=C(C=CC(=C1)[N+](C)(C)C)[N+](C)(C)C.[I-].[I-]", "cid": 47046, "name": "Compound_47046", "mw": 521.18 }, { "smiles": "CCC(C1=CC=CC=C1OC(=O)NC)[N+](C)(C)C.[I-]", "cid": 47048, "name": "Compound_47048", "mw": 378.25 }, { "smiles": "CCC(C1=CC=C(C=C1)OC(=O)NC)[N+](C)(C)C.[I-]", "cid": 47050, "name": "Compound_47050", "mw": 378.25 }, { "smiles": "CNC(=O)OC1=CC=C(C=C1)CCC[N+](C)(C)C.[I-]", "cid": 47052, "name": "Compound_47052", "mw": 378.25 }, { "smiles": "CC[N+](CC)(CC)C1=CC(=CC=C1)OC(=O)NC.[Br-]", "cid": 47054, "name": "Compound_47054", "mw": 331.25 }, { "smiles": "C[N+](C)(C)C1=CC=CC=C1O.[Br-]", "cid": 47056, "name": "Compound_47056", "mw": 232.12 }, { "smiles": "C[N+](C)(C)C1=CC=C(C=C1)O.[Br-]", "cid": 47057, "name": "Compound_47057", "mw": 232.12 }, { "smiles": "CNC(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[Cl-]", "cid": 47058, "name": "Compound_47058", "mw": 244.72 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)NCC2=CC=CC=C2.[I-]", "cid": 47059, "name": "Compound_47059", "mw": 412.27 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)N.[I-]", "cid": 47061, "name": "Compound_47061", "mw": 322.15 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)N(CC=C)CC=C.[I-]", "cid": 47063, "name": "Compound_47063", "mw": 402.28 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)N2CCCCC2.[I-]", "cid": 47065, "name": "Compound_47065", "mw": 390.26 }, { "smiles": "CC(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]", "cid": 47066, "name": "Compound_47066", "mw": 305.35 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)NCC=C.COS(=O)(=O)[O-]", "cid": 47067, "name": "Compound_47067", "mw": 346.41 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)NCC2=CC=CC=C2.COS(=O)(=O)[O-]", "cid": 47069, "name": "Compound_47069", "mw": 396.47 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)N.COS(=O)(=O)[O-]", "cid": 47070, "name": "Compound_47070", "mw": 306.34 }, { "smiles": "CCNC(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]", "cid": 47071, "name": "Compound_47071", "mw": 334.39 }, { "smiles": "CC(=O)N(CCCl)N=O", "cid": 47073, "name": "Compound_47073", "mw": 150.56 }, { "smiles": "CC[NH+](CC)CCNC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 47074, "name": "Compound_47074", "mw": 346.9 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N(C)CC[NH+](C)C.[Cl-]", "cid": 47075, "name": "Compound_47075", "mw": 376.93 }, { "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N(C)CCN(C)C", "cid": 47076, "name": "Compound_47076", "mw": 340.47 }, { "smiles": "C(C(=O)N)SSCC(=O)N", "cid": 47077, "name": "Compound_47077", "mw": 180.25 }, { "smiles": "CCN1C(=NN=C1NC(=O)C)C2=CC=C(O2)[N+](=O)[O-]", "cid": 47078, "name": "Compound_47078", "mw": 265.23 }, { "smiles": "C=CCSC(=S)SC(Cl)(Cl)Cl", "cid": 47079, "name": "Compound_47079", "mw": 267.65 }, { "smiles": "CC(C)OCC(COC(C)C)OC(=O)OC(COC(C)C)COC(C)C", "cid": 47080, "name": "Compound_47080", "mw": 378.51 }, { "smiles": "C[NH+](C)C1=CC(=CC=C1)OC(=O)OC2=CC=CC(=C2)[NH+](C)C.[Cl-].[Cl-]", "cid": 47081, "name": "Compound_47081", "mw": 373.28 }, { "smiles": "CN(C)C1=CC(=CC=C1)OC(=O)OC2=CC=CC(=C2)N(C)C", "cid": 47082, "name": "Compound_47082", "mw": 300.36 }, { "smiles": "CC(=C)COC(=O)OCC(=C)C", "cid": 47083, "name": "Compound_47083", "mw": 170.21 }, { "smiles": "CCSC(=S)OCCF", "cid": 47084, "name": "Compound_47084", "mw": 168.26 }, { "smiles": "CCOC(=O)OC1=CC=CC(=C1)[NH+](C)C.[Cl-]", "cid": 47085, "name": "Compound_47085", "mw": 245.71 }, { "smiles": "CCOC(=O)OC1=CC=CC(=C1)N(C)C", "cid": 47086, "name": "Compound_47086", "mw": 209.24 }, { "smiles": "CN(CC1=CC=CC=C1)C(=S)SCC(=O)OC", "cid": 47087, "name": "Compound_47087", "mw": 269.39 }, { "smiles": "CN1C2=C(CCCC2)C3=C1C=CC(=C3)[NH3+].[Cl-]", "cid": 47088, "name": "Compound_47088", "mw": 236.75 }, { "smiles": "CN1C2=C(CCCC2)C3=C1C=CC(=C3)N", "cid": 47089, "name": "Compound_47089", "mw": 200.28 }, { "smiles": "CCC[NH+]1C2=C(C=C(C=C2)N)C3=CC=CC=C31.[Cl-]", "cid": 47090, "name": "Compound_47090", "mw": 260.77 }, { "smiles": "CCCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31", "cid": 47091, "name": "Compound_47091", "mw": 224.31 }, { "smiles": "C1CCC2=C(C1)C3=C(N2)C(=CC=C3)[NH3+].[Cl-]", "cid": 47092, "name": "Compound_47092", "mw": 222.72 }, { "smiles": "C1CCC2=C(C1)C3=C(N2)C(=CC=C3)N", "cid": 47093, "name": "Compound_47093", "mw": 186.26 }, { "smiles": "C1CCC2=C(C1)C3=C(N2)C=C(C=C3)[NH3+].[Cl-]", "cid": 47094, "name": "Compound_47094", "mw": 222.72 }, { "smiles": "C1CCC2=C(C1)C3=C(N2)C=C(C=C3)N", "cid": 47095, "name": "Compound_47095", "mw": 186.26 }, { "smiles": "CC[NH+](CC)CCOC(=O)N1C2=C(C=C(C=C2)N)C3=CC=CC=C31.[Cl-]", "cid": 47096, "name": "Compound_47096", "mw": 361.87 }, { "smiles": "CCN(CC)CCOC(=O)N1C2=C(C=C(C=C2)N)C3=CC=CC=C31", "cid": 47097, "name": "Compound_47097", "mw": 325.41 }, { "smiles": "CC[NH+](CC)CCOC(=O)N1C2=CC=CC=C2C3=CC=CC=C31.C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O", "cid": 47098, "name": "Compound_47098", "mw": 502.52 }, { "smiles": "CCN(CC)CCOC(=O)N1C2=CC=CC=C2C3=CC=CC=C31", "cid": 47099, "name": "Compound_47099", "mw": 310.4 }, { "smiles": "CC[NH+](CC)CCOC(=O)N1C2=CC=CC=C2C3=CC=CC=C31.[Cl-]", "cid": 47100, "name": "Compound_47100", "mw": 346.86 }, { "smiles": "CC[NH+](CC)CCCOC(=O)N1C2=CC=CC=C2C3=CC=CC=C31.[Cl-]", "cid": 47101, "name": "Compound_47101", "mw": 360.89 }, { "smiles": "CCN(CC)CCCOC(=O)N1C2=CC=CC=C2C3=CC=CC=C31", "cid": 47102, "name": "Compound_47102", "mw": 324.42 }, { "smiles": "C[NH+](C)CCOC(=O)N1C2=CC=CC=C2C3=CC=CC=C31.[Cl-]", "cid": 47103, "name": "Compound_47103", "mw": 318.8 }, { "smiles": "CN(C)CCOC(=O)N1C2=CC=CC=C2C3=CC=CC=C31", "cid": 47104, "name": "Compound_47104", "mw": 282.34 }, { "smiles": "C1CC[NH+](CC1)CCOC(=O)N2C3=CC=CC=C3C4=CC=CC=C42.[Cl-]", "cid": 47105, "name": "Compound_47105", "mw": 358.87 }, { "smiles": "C1CCN(CC1)CCOC(=O)N2C3=CC=CC=C3C4=CC=CC=C42", "cid": 47106, "name": "Compound_47106", "mw": 322.41 }, { "smiles": "C1=CC2=C(C=C1[NH3+])C3=C(N2)C=CC(=C3)[NH3+].[Cl-].[Cl-]", "cid": 47107, "name": "Compound_47107", "mw": 270.16 }, { "smiles": "C1=CC2=C(C=C1N)C3=C(N2)C=CC(=C3)N", "cid": 47108, "name": "Compound_47108", "mw": 197.24 }, { "smiles": "CCCCC1(C(=O)NC(=O)N(C1=O)CCC)CC", "cid": 47111, "name": "Compound_47111", "mw": 254.33 }, { "smiles": "CCC=CCC1(C(=O)NC(=O)NC1=O)C(C)CC", "cid": 47115, "name": "Compound_47115", "mw": 252.31 }, { "smiles": "C[N+]1(CC2CCCC(C2)C1)CC[N+](C)(C)C.[I-].[I-]", "cid": 47118, "name": "Compound_47118", "mw": 480.22 }, { "smiles": "C[N+]1(CC2CCCC(C2)C1)CCC[N+](C)(C)C.[I-].[I-]", "cid": 47120, "name": "Compound_47120", "mw": 494.24 }, { "smiles": "C[N+]1(CCOCC1)CCC[N+]2(CC3CCCC(C3)C2)C.[I-].[I-]", "cid": 47122, "name": "Compound_47122", "mw": 536.28 }, { "smiles": "C[N+]1(CCCC1)CCCC[N+]2(CC3CCCC(C3)C2)C.[I-].[I-]", "cid": 47124, "name": "Compound_47124", "mw": 534.31 }, { "smiles": "C[N+]1(CCCC1)CC[N+]2(CC3CCCC(C3)C2)C.[I-].[I-]", "cid": 47126, "name": "Compound_47126", "mw": 506.25 }, { "smiles": "C[N+]1(CCCC1)CCC[N+]2(CC3CCCC(C3)C2)C.[I-].[I-]", "cid": 47128, "name": "Compound_47128", "mw": 520.28 }, { "smiles": "C[N+]1(CC2CCCC(C2)C1)CCCC[N+](C)(C)C.[I-].[I-]", "cid": 47130, "name": "Compound_47130", "mw": 508.27 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(COCC=C)OC(=O)N)C2=CC=CC=C2", "cid": 47139, "name": "Compound_47139", "mw": 389.41 }, { "smiles": "CCCCN1C(=O)C(C(=O)NC1=O)(CC)CC", "cid": 47143, "name": "Compound_47143", "mw": 240.3 }, { "smiles": "CCCCN1C(=O)C(C(=O)NC1=O)(CC)CCC(C)C", "cid": 47145, "name": "Compound_47145", "mw": 282.38 }, { "smiles": "C1CCC(=N)N=C(C1)N", "cid": 47146, "name": "Compound_47146", "mw": 125.18 }, { "smiles": "CCCN=C(C(C1=CC=CC=C1)OCC)N2CCCCCC2", "cid": 47147, "name": "Compound_47147", "mw": 302.46 }, { "smiles": "CCCN=C(C(C1=CC=CC=C1)OC)N2CCCCCC2", "cid": 47148, "name": "Compound_47148", "mw": 288.44 }, { "smiles": "CC(=CC=CN1CCCCCC1)C=[N+]2CCCCCC2.[Cl-]", "cid": 47149, "name": "Compound_47149", "mw": 310.91 }, { "smiles": "C1C[N+]1(CCCl)CCCl.[Cl-]", "cid": 47151, "name": "Compound_47151", "mw": 204.53 }, { "smiles": "C1C[N+]1(CCO)CCO.[Cl-]", "cid": 47153, "name": "Compound_47153", "mw": 167.64 }, { "smiles": "C1C[N+]1(CCO)CCCl.[Cl-]", "cid": 47155, "name": "Compound_47155", "mw": 186.08 }, { "smiles": "C1CN1C(=O)NC2=CC=C(C=C2)N=NC3=CC=CC=C3", "cid": 47157, "name": "Compound_47157", "mw": 266.3 }, { "smiles": "C1CCCN(CCC1)C=CC=CC=[N+]2CCCCCCC2.[Cl-]", "cid": 47158, "name": "Compound_47158", "mw": 324.94 }, { "smiles": "C1=CC(=CN=C1)C(=NO)C(F)(F)F", "cid": 47161, "name": "Compound_47161", "mw": 190.12 }, { "smiles": "C1=CN=CC=C1C(=NO)C(F)(F)F.O", "cid": 47162, "name": "Compound_47162", "mw": 208.14 }, { "smiles": "C1=CN=CC=C1C(=NO)C(F)(F)F", "cid": 47163, "name": "Compound_47163", "mw": 190.12 }, { "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "cid": 47167, "name": "Compound_47167", "mw": 244.38 }, { "smiles": "CC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O", "cid": 47168, "name": "Compound_47168", "mw": 233.31 }, { "smiles": "C1=CC=NC(=C1)C(=NO)C(F)(F)F.O", "cid": 47169, "name": "Compound_47169", "mw": 208.14 }, { "smiles": "C1=CC=NC(=C1)C(=NO)C(F)(F)F", "cid": 47170, "name": "Compound_47170", "mw": 190.12 }, { "smiles": "C[NH+](C)C1CCCC2=C1C(=CC(=C2OC)Cl)Cl.[Br-]", "cid": 47171, "name": "Compound_47171", "mw": 355.1 }, { "smiles": "CN(C)C1CCCC2=C1C(=CC(=C2OC)Cl)Cl", "cid": 47172, "name": "Compound_47172", "mw": 274.19 }, { "smiles": "C[NH+](CCC1=CC=CC=C1)C2CCCC3=C(C=CC(=C23)Cl)OC.[Br-]", "cid": 47173, "name": "Compound_47173", "mw": 410.78 }, { "smiles": "CN(CCC1=CC=CC=C1)C2CCCC3=C(C=CC(=C23)Cl)OC", "cid": 47174, "name": "Compound_47174", "mw": 329.87 }, { "smiles": "CC=C(C)CC1(C(=O)NC(=O)NC1=O)C(C)C", "cid": 47176, "name": "Compound_47176", "mw": 238.29 }, { "smiles": "CC(C)N(CCCN1CC(CCC2=CC=CC=C21)C3=CC=C(C=C3)Cl)C(C)C", "cid": 47177, "name": "Compound_47177", "mw": 399.02 }, { "smiles": "CC(C)N(CCCN1C2=CC=CC=C2CCC(C1=O)C3=CC=C(C=C3)Cl)C(C)C", "cid": 47178, "name": "Compound_47178", "mw": 413.01 }, { "smiles": "CC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])[Hg]", "cid": 47180, "name": "Compound_47180", "mw": 379.75 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC=CC=C1OCC2=CC=CC=C2.[Cl-]", "cid": 47181, "name": "Compound_47181", "mw": 348.87 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=CC=C1OCC2=CC=CC=C2", "cid": 47182, "name": "Compound_47182", "mw": 312.41 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC=CC=C1OCCC2=CC=CC=C2.[Cl-]", "cid": 47183, "name": "Compound_47183", "mw": 362.9 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=CC=C1OCCC2=CC=CC=C2", "cid": 47184, "name": "Compound_47184", "mw": 326.44 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC(=CC=C1)OCCC2=CC=CC=C2.[Cl-]", "cid": 47185, "name": "Compound_47185", "mw": 362.9 }, { "smiles": "CCN(CC)CC(=O)NC1=CC(=CC=C1)OCCC2=CC=CC=C2", "cid": 47186, "name": "Compound_47186", "mw": 326.44 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)OCCC2=CC=CC=C2.[Cl-]", "cid": 47187, "name": "Compound_47187", "mw": 362.9 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)OCCC2=CC=CC=C2", "cid": 47188, "name": "Compound_47188", "mw": 326.44 }, { "smiles": "CCCCCCN=C(C(C1=CC=CC=C1)OCC)N", "cid": 47189, "name": "Compound_47189", "mw": 262.4 }, { "smiles": "CCOC(C1=CC=CC=C1)C(=NCC(C)C)N", "cid": 47190, "name": "Compound_47190", "mw": 234.34 }, { "smiles": "CCOC(C1=CC=CC=C1)C(=NCCCOC)N", "cid": 47191, "name": "Compound_47191", "mw": 250.34 }, { "smiles": "CCOC(C1=CC=CC=C1)C(=NCCC2=CC=CC=C2)N", "cid": 47192, "name": "Compound_47192", "mw": 282.39 }, { "smiles": "CCOC(C1=CC=CC=C1)C(=N)N", "cid": 47193, "name": "Compound_47193", "mw": 178.23 }, { "smiles": "CCCN=C(C(C1=CC=CC=C1)OCC)N", "cid": 47194, "name": "Compound_47194", "mw": 220.32 }, { "smiles": "C(CCNC(=O)CI)CCNC(=O)CI", "cid": 47195, "name": "Compound_47195", "mw": 438.05 }, { "smiles": "CC1=CC(=CC=C1)OCC(=[NH2+])N.[Cl-]", "cid": 47197, "name": "Compound_47197", "mw": 200.67 }, { "smiles": "CC1=CC(=CC=C1)OCC(=N)N", "cid": 47198, "name": "Compound_47198", "mw": 164.21 }, { "smiles": "CCOC(C1=CC=CC=C1)C(=NCC2=CC=CC=C2)N", "cid": 47199, "name": "Compound_47199", "mw": 268.36 }, { "smiles": "CCCCN=C(C(C1=CC=CC=C1)OCC)N", "cid": 47200, "name": "Compound_47200", "mw": 234.34 }, { "smiles": "CCCCNC(=NCCCC)C(C1=CC=C(C=C1)Cl)OCC", "cid": 47201, "name": "Compound_47201", "mw": 324.9 }, { "smiles": "CCCNC(=NCCC)C(C1=CC=C(C=C1)Cl)OCC", "cid": 47202, "name": "Compound_47202", "mw": 296.84 }, { "smiles": "CCCNC(=NCCC)C(C1=CC=CC=C1)OCC", "cid": 47203, "name": "Compound_47203", "mw": 262.4 }, { "smiles": "CC[NH+](CC)CCOC(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 47204, "name": "Compound_47204", "mw": 362.9 }, { "smiles": "CCN(CC)CCOC(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 47205, "name": "Compound_47205", "mw": 326.44 }, { "smiles": "CN(C(=S)SC1=CC=CC=C1[N+](=O)[O-])SC", "cid": 47206, "name": "Compound_47206", "mw": 274.39 }, { "smiles": "CCC1(CCCCC1)OC(=O)N", "cid": 47207, "name": "Compound_47207", "mw": 171.24 }, { "smiles": "CCN(C(=O)OCC)S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]", "cid": 47209, "name": "Compound_47209", "mw": 302.31 }, { "smiles": "CCN(C(=O)OCC)S(=O)(=O)C1=CC=CC=C1C", "cid": 47210, "name": "Compound_47210", "mw": 271.34 }, { "smiles": "CC1=CC=CC=C1OCC(COC(C)C)OC(=O)N", "cid": 47211, "name": "Compound_47211", "mw": 267.32 }, { "smiles": "CNC(=O)OC1=CC=C(C=C1)[NH3+].[Cl-]", "cid": 47212, "name": "Compound_47212", "mw": 202.64 }, { "smiles": "CNC(=O)OC1=C(C=C(C=C1)[NH+](C)C)[NH+](C)C.[Cl-].[Cl-]", "cid": 47213, "name": "Compound_47213", "mw": 310.23 }, { "smiles": "CNC(=O)OC1=C(C=C(C=C1)N(C)C)N(C)C", "cid": 47214, "name": "Compound_47214", "mw": 237.3 }, { "smiles": "CNC(=O)OC1=C(C=CC(=C1)[NH+](C)C)[NH+](C)C.[Cl-].[Cl-]", "cid": 47215, "name": "Compound_47215", "mw": 310.23 }, { "smiles": "CNC(=O)OC1=C(C=CC(=C1)N(C)C)N(C)C", "cid": 47216, "name": "Compound_47216", "mw": 237.3 }, { "smiles": "CNC(=O)OC1=C(C=CC(=C1)[NH+](C)C)Cl.[Cl-]", "cid": 47217, "name": "Compound_47217", "mw": 265.14 }, { "smiles": "CNC(=O)OC1=C(C=CC(=C1)N(C)C)Cl", "cid": 47218, "name": "Compound_47218", "mw": 228.68 }, { "smiles": "CNC(=O)OC1=CC=C(C=C1)N(CC=C)CC=C", "cid": 47219, "name": "Compound_47219", "mw": 246.31 }, { "smiles": "CC[NH+](CC)CCN(C)C1=CC(=CC=C1)OC(=O)NC.[Cl-]", "cid": 47220, "name": "Compound_47220", "mw": 315.85 }, { "smiles": "CCN(CC)CCN(C)C1=CC(=CC=C1)OC(=O)NC", "cid": 47221, "name": "Compound_47221", "mw": 279.38 }, { "smiles": "CC[NH+](CC)CCN(C)C1=CC=C(C=C1)OC(=O)NC.[Cl-]", "cid": 47222, "name": "Compound_47222", "mw": 315.85 }, { "smiles": "CCN(CC)CCN(C)C1=CC=C(C=C1)OC(=O)NC", "cid": 47223, "name": "Compound_47223", "mw": 279.38 }, { "smiles": "CC[NH+](CC)CCN(C)C1=CC=C(C=C1)OC(=O)NC.[Br-]", "cid": 47224, "name": "Compound_47224", "mw": 360.3 }, { "smiles": "CC[NH+](CC)C1=CC(=CC=C1)OC(=O)NC.[Cl-]", "cid": 47225, "name": "Compound_47225", "mw": 258.75 }, { "smiles": "CC(CCC1=CC(=CC=C1)OC(=O)NC)[NH+](C)C.[Cl-]", "cid": 47226, "name": "Compound_47226", "mw": 286.8 }, { "smiles": "CC(CCC1=CC(=CC=C1)OC(=O)NC)N(C)C", "cid": 47227, "name": "Compound_47227", "mw": 250.34 }, { "smiles": "CC(CCC1=CC=C(C=C1)OC(=O)NC)[NH+](C)C.[Cl-]", "cid": 47228, "name": "Compound_47228", "mw": 286.8 }, { "smiles": "CC(CCC1=CC=C(C=C1)OC(=O)NC)N(C)C", "cid": 47229, "name": "Compound_47229", "mw": 250.34 }, { "smiles": "CC1=CC(=C(C=C1OC(=O)NC)C(C)C)[NH+](C)C.[Cl-]", "cid": 47230, "name": "Compound_47230", "mw": 286.8 }, { "smiles": "CC1=CC(=C(C=C1OC(=O)NC)C(C)C)N(C)C", "cid": 47231, "name": "Compound_47231", "mw": 250.34 }, { "smiles": "CC(C)C1=C(C=C(C=C1)OC(=O)NC)[NH+](C)C.[Cl-]", "cid": 47232, "name": "Compound_47232", "mw": 272.78 }, { "smiles": "CC(C)C1=C(C=C(C=C1)OC(=O)NC)N(C)C", "cid": 47233, "name": "Compound_47233", "mw": 236.31 }, { "smiles": "CNC(=O)OC1=C(C=CC(=C1)[NH+](C)C)C[NH+](C)C.[Cl-].[Cl-]", "cid": 47234, "name": "Compound_47234", "mw": 324.25 }, { "smiles": "CNC(=O)OC1=C(C=CC(=C1)N(C)C)CN(C)C", "cid": 47235, "name": "Compound_47235", "mw": 251.33 }, { "smiles": "C1=CSC(=C1)NN", "cid": 47236, "name": "Compound_47236", "mw": 114.17 }, { "smiles": "C1=CC=C2C=CC(=C2C=C1)C(=O)O", "cid": 47237, "name": "Compound_47237", "mw": 172.18 }, { "smiles": "CC(C)C(C(=O)OC(C)C(Cl)(Cl)Cl)Br", "cid": 47238, "name": "Compound_47238", "mw": 326.44 }, { "smiles": "CCCC[N+](CC)(CC)CCOCC[N+](C)(C)CC.[Br-].[Br-]", "cid": 47241, "name": "Compound_47241", "mw": 434.3 }, { "smiles": "CC[N+](C)(C)CC(C)OCC[N+](CC)(CC)CC.[I-].[I-]", "cid": 47243, "name": "Compound_47243", "mw": 514.27 }, { "smiles": "C1=CC2=C(C(=C1)CCl)C(=CC=C2)SCC(=O)O", "cid": 47244, "name": "Compound_47244", "mw": 266.75 }, { "smiles": "C[N+](C)(C)CCCCCC[N+]1=CC2=CC=CC=C2C=C1.[Br-].[Br-]", "cid": 47245, "name": "Compound_47245", "mw": 432.24 }, { "smiles": "C[N+]1(CCOCC1)CCC[N+]2=CC3=CC=CC=C3C=C2.[Br-].[Br-]", "cid": 47247, "name": "Compound_47247", "mw": 432.2 }, { "smiles": "C[NH+](C)CCC[N+]1=CC2=CC=CC=C2C=C1.[Cl-].[Br-]", "cid": 47249, "name": "Compound_47249", "mw": 331.69 }, { "smiles": "C[N+](C)(C)CCC[N+]1=CC2=CC=CC=C2C(=C1)Br.[Br-].[Br-]", "cid": 47251, "name": "Compound_47251", "mw": 469.06 }, { "smiles": "C[N+](C)(CCO)CC(=O)C1=CC=C(C=C1)C(=O)C[N+](C)(C)CCO.[Br-].[Br-]", "cid": 47253, "name": "Compound_47253", "mw": 498.26 }, { "smiles": "CC1C2CCC(C2)C(N1C)(C)C", "cid": 47255, "name": "Compound_47255", "mw": 167.3 }, { "smiles": "CC1C2CCC(C2)CN1C", "cid": 47256, "name": "Compound_47256", "mw": 139.24 }, { "smiles": "CCCCC(C(C1=CC=CC=C1)O)[NH3+].[Cl-]", "cid": 47257, "name": "Compound_47257", "mw": 229.75 }, { "smiles": "CCCCC(C(C1=CC=CC=C1)O)N", "cid": 47258, "name": "Compound_47258", "mw": 193.29 }, { "smiles": "CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)(C)[NH+](C)C.[Cl-]", "cid": 47259, "name": "Compound_47259", "mw": 345.91 }, { "smiles": "CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)(C)N(C)C", "cid": 47260, "name": "Compound_47260", "mw": 309.45 }, { "smiles": "CCCCCCCCCCCCCCCCNC1=CC=C(C=C1)C(=O)O", "cid": 47263, "name": "Compound_47263", "mw": 361.57 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CN=C(C=C4)C(=O)O", "cid": 47264, "name": "Compound_47264", "mw": 365.43 }, { "smiles": "C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)N)N)N.OS(=O)(=O)O", "cid": 47265, "name": "Compound_47265", "mw": 549.6 }, { "smiles": "CC1=C(C=C(C=C1)OC(=O)NC)[N+](C)(C)C.[Cl-]", "cid": 47266, "name": "Compound_47266", "mw": 258.75 }, { "smiles": "CCCCCCC1=C(C=CC(=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", "cid": 47267, "name": "Compound_47267", "mw": 434.36 }, { "smiles": "CC[N+](C)(C)C1=C(C=CC(=C1)OC(=O)NC)C.[I-]", "cid": 47269, "name": "Compound_47269", "mw": 364.23 }, { "smiles": "CCCCCC1=CC(=C(C=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", "cid": 47271, "name": "Compound_47271", "mw": 420.34 }, { "smiles": "CC[N+](C)(CC)CCSC1=CC=CC=C1NC(=O)C.[I-]", "cid": 47273, "name": "Compound_47273", "mw": 408.35 }, { "smiles": "CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)NC(=O)C)[N+](C)(C)C.[I-]", "cid": 47276, "name": "Compound_47276", "mw": 452.38 }, { "smiles": "COC1=CC=CC=C1NC(=O)CCC(=O)C2=CC=C(C=C2)Cl", "cid": 47279, "name": "Compound_47279", "mw": 317.77 }, { "smiles": "C1=CC=NC(=C1)C2=CC=CC=[N+]2CCBr.[Br-]", "cid": 47282, "name": "Compound_47282", "mw": 344.05 }, { "smiles": "CCCC1(C(=O)NC(=O)NC1=O)CC=CCC", "cid": 47285, "name": "Compound_47285", "mw": 238.29 }, { "smiles": "CCCC(CC1(C(=O)NC(=O)NC1=O)CC=C)O", "cid": 47287, "name": "Compound_47287", "mw": 254.29 }, { "smiles": "CC1=C2C(=CC3=C1C=CC4=CC=CC=C43)C=CC=C2C(=O)N", "cid": 47288, "name": "Compound_47288", "mw": 285.35 }, { "smiles": "CN(CCCC(=O)C1=CN=CC=C1)N=O", "cid": 47289, "name": "Compound_47289", "mw": 207.23 }, { "smiles": "C1C2=CC=CC=C2C([NH2+]C1=O)C3=CC=C(C=C3)N.[Cl-]", "cid": 47291, "name": "Compound_47291", "mw": 274.75 }, { "smiles": "C1C2=CC=CC=C2C(NC1=O)C3=CC=C(C=C3)N", "cid": 47292, "name": "Compound_47292", "mw": 238.29 }, { "smiles": "CC[C@H]1CC2([C@H](CCC2C3C1C4=C(CC3)C=C(C=C4)O)O)C", "cid": 47293, "name": "Compound_47293", "mw": 300.44 }, { "smiles": "CC(C)(N1CC1C#N)N2CC2C(=O)N", "cid": 47294, "name": "Compound_47294", "mw": 194.24 }, { "smiles": "CN(C)C1=NC(=NC(=N1)N(C)CC(=O)O)N(C)C", "cid": 47295, "name": "Compound_47295", "mw": 254.29 }, { "smiles": "CN(C)C1=NC(=NC(=N1)CNCCOC(=O)CCC(=O)O)N(C)C", "cid": 47296, "name": "Compound_47296", "mw": 340.38 }, { "smiles": "CN(C)C1=NC(=NC(=N1)SCC(C(=O)O)N)N(C)C", "cid": 47297, "name": "Compound_47297", "mw": 286.36 }, { "smiles": "C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3Cl)Cl", "cid": 47298, "name": "Compound_47298", "mw": 237.08 }, { "smiles": "C1=CC=C2C(=C1)C3=CC(=C(C=C3O2)Cl)Cl", "cid": 47299, "name": "Compound_47299", "mw": 237.08 }, { "smiles": "C1=CC2=C(C=C1Cl)C3=C(O2)C(=CC(=C3Cl)Cl)Cl", "cid": 47300, "name": "Compound_47300", "mw": 305.98 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)OC(=O)C4=CC=NC=C4", "cid": 47301, "name": "Compound_47301", "mw": 257.33 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)COC(=O)C4=CC=NC=C4", "cid": 47302, "name": "Compound_47302", "mw": 271.36 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)CCOC(=O)C4=CC=NC=C4", "cid": 47303, "name": "Compound_47303", "mw": 285.39 }, { "smiles": "C1CCN(CC1)CCC(=O)N2CCC3=CC=CC=C32", "cid": 47304, "name": "Compound_47304", "mw": 258.37 }, { "smiles": "C1=CC=C(C=C1)C2=NN=C(S2)SCC(=O)O", "cid": 47305, "name": "Compound_47305", "mw": 252.32 }, { "smiles": "CCOC(=O)CSC1=NN=C(S1)C2=CC=CC=C2", "cid": 47306, "name": "Compound_47306", "mw": 280.37 }, { "smiles": "CCOC(=O)CS(=O)(=O)C1=NN=C(S1)C2=CC=CC=C2", "cid": 47307, "name": "Compound_47307", "mw": 312.37 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)OCC#N", "cid": 47308, "name": "Compound_47308", "mw": 374.42 }, { "smiles": "C=COC(=O)CNC(=O)OCC1=CC=CC=C1", "cid": 47309, "name": "Compound_47309", "mw": 235.24 }, { "smiles": "C1=CC=C(C=C1)COC(=O)NCC(=O)OC(CBr)Br", "cid": 47310, "name": "Compound_47310", "mw": 395.05 }, { "smiles": "C1=CC=C(C=C1)C[C@@H](C(=O)OC(CBr)Br)NC(=O)OCC2=CC=CC=C2", "cid": 47311, "name": "Compound_47311", "mw": 485.17 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC#N", "cid": 47312, "name": "Compound_47312", "mw": 358.42 }, { "smiles": "C1=CC=C(C=C1)C[C@@H](C(=O)OCC#N)NC(=O)C2=CC=CC=C2", "cid": 47313, "name": "Compound_47313", "mw": 308.34 }, { "smiles": "COCCN(C1=CC=CC=C1OC)C(=O)CCl", "cid": 47314, "name": "Compound_47314", "mw": 257.72 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)CON=C(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]", "cid": 47316, "name": "Compound_47316", "mw": 492.15 }, { "smiles": "C[C@@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O", "cid": 47317, "name": "Compound_47317", "mw": 299.35 }, { "smiles": "CC1=C(SSC1=S)C2=NC=CN=C2", "cid": 47318, "name": "Compound_47318", "mw": 226.35 }, { "smiles": "C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]", "cid": 47320, "name": "Compound_47320", "mw": 1243.5 }, { "smiles": "CC(=O)OC(CCC[NH+](C)C)(COC1=CC2=C(C=C1)OCO2)COC3=CC4=C(C=C3)OCO4.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 47321, "name": "Compound_47321", "mw": 651.62 }, { "smiles": "CC(=O)OC(CCCN(C)C)(COC1=CC2=C(C=C1)OCO2)COC3=CC4=C(C=C3)OCO4", "cid": 47322, "name": "Compound_47322", "mw": 459.5 }, { "smiles": "CNC(=O)OC(CCC[NH+](C)C)(COC1=CC2=C(C=C1)OCO2)COC3=CC4=C(C=C3)OCO4.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 47323, "name": "Compound_47323", "mw": 666.63 }, { "smiles": "CNC(=O)OC(CCCN(C)C)(COC1=CC2=C(C=C1)OCO2)COC3=CC4=C(C=C3)OCO4", "cid": 47324, "name": "Compound_47324", "mw": 474.51 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(CCCl)CCCl", "cid": 47325, "name": "Compound_47325", "mw": 322.24 }, { "smiles": "CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "cid": 47326, "name": "Compound_47326", "mw": 349.43 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2[C@@H]([C@@H](C5=CC=C4)O)O", "cid": 47327, "name": "Compound_47327", "mw": 286.33 }, { "smiles": "C=COC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2", "cid": 47328, "name": "Compound_47328", "mw": 325.36 }, { "smiles": "C=COC(=O)C(CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2", "cid": 47329, "name": "Compound_47329", "mw": 325.36 }, { "smiles": "C1=CC=C(C=C1)C[C@H](C(=O)OCC#N)NC(=O)OCC2=CC=CC=C2", "cid": 47330, "name": "Compound_47330", "mw": 338.36 }, { "smiles": "C1=CC=C(C=C1)C[C@@H](C(=O)OC(CCl)Cl)NC(=O)OCC2=CC=CC=C2", "cid": 47331, "name": "Compound_47331", "mw": 396.27 }, { "smiles": "C1=CC=C(C=C1)C[C@H](C(=O)OC(CBr)Br)NC(=O)OCC2=CC=CC=C2", "cid": 47332, "name": "Compound_47332", "mw": 485.17 }, { "smiles": "CCC(CCCS(=O)(=O)C)CS(=O)(=O)C", "cid": 47333, "name": "Compound_47333", "mw": 256.39 }, { "smiles": "CC(C)C1C2CC(C[NH+](C2)C)C[NH+]1C.[Cl-].[Cl-]", "cid": 47334, "name": "Compound_47334", "mw": 269.26 }, { "smiles": "CC(C)C1C2CC(CN(C2)C)CN1C", "cid": 47335, "name": "Compound_47335", "mw": 196.34 }, { "smiles": "CCCC[NH+]1CC2CC(C1)CN(C2)CCCC.[Cl-]", "cid": 47336, "name": "Compound_47336", "mw": 274.88 }, { "smiles": "CCCCN1CC2CC(C1)CN(C2)CCCC", "cid": 47337, "name": "Compound_47337", "mw": 238.42 }, { "smiles": "CCCC[NH+]1CC2CC(C1)CN(C2)CC3=CC=CC=C3.[Cl-]", "cid": 47338, "name": "Compound_47338", "mw": 308.9 }, { "smiles": "CCCCN1CC2CC(C1)CN(C2)CC3=CC=CC=C3", "cid": 47339, "name": "Compound_47339", "mw": 272.44 }, { "smiles": "C1C2C[NH+](CC1CN(C2)CC3=CC=CC=C3)CC4=CC=CC=C4.[Cl-]", "cid": 47340, "name": "Compound_47340", "mw": 342.91 }, { "smiles": "C1C2CN(CC1CN(C2)CC3=CC=CC=C3)CC4=CC=CC=C4", "cid": 47341, "name": "Compound_47341", "mw": 306.45 }, { "smiles": "C[NH+]1CC2CC(C1)CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", "cid": 47342, "name": "Compound_47342", "mw": 342.91 }, { "smiles": "CN1CC2CC(C1)CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 47343, "name": "Compound_47343", "mw": 306.45 }, { "smiles": "CC(=C[C@@H]1[C@H](C1(C)C)C(=O)O[C@@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "cid": 47344, "name": "Compound_47344", "mw": 375.47 }, { "smiles": "CC(=C[C@@H]1[C@@H](C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "cid": 47345, "name": "Compound_47345", "mw": 375.47 }, { "smiles": "CC(C)CCCCCCCCCCCCNC(=O)C", "cid": 47346, "name": "Compound_47346", "mw": 269.47 }, { "smiles": "COC1=C2C3=C(C(CC3)O)C(=O)OC2=C4C(=C1)O[C@H]5[C@@]4(C=CO5)O", "cid": 47348, "name": "Compound_47348", "mw": 330.29 }, { "smiles": "CCC(C)[C@@H](C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)N", "cid": 47349, "name": "Compound_47349", "mw": 317.39 }, { "smiles": "C=CC(CBr)O", "cid": 47350, "name": "Compound_47350", "mw": 151.0 }, { "smiles": "CCCC[Pb](CC)(CC)CC", "cid": 47351, "name": "Compound_47351", "mw": 351.5 }, { "smiles": "CCCCC1=CC=C(C=C1)C(=O)C2=CC=CC=C2F", "cid": 47352, "name": "Compound_47352", "mw": 256.32 }, { "smiles": "CCN(CC)CCO[Si](C)(C1CCCCC1)C2=CC=CC=C2", "cid": 47353, "name": "Compound_47353", "mw": 319.56 }, { "smiles": "CC1([C@H]([C@H]1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C", "cid": 47354, "name": "Compound_47354", "mw": 505.21 }, { "smiles": "C1CC1NC(=O)C=CC2=CC(=CC=C2)F", "cid": 47355, "name": "Compound_47355", "mw": 205.23 }, { "smiles": "C1CC1NC(=O)C=CC2=CC(=CC=C2)C(F)(F)F", "cid": 47356, "name": "Compound_47356", "mw": 255.24 }, { "smiles": "C1=CC(=CC(=C1)C(F)(F)F)C=CC(=O)N", "cid": 47357, "name": "Compound_47357", "mw": 215.17 }, { "smiles": "CC1CC2=C(C=C(C=C2Cl)C(=O)O)C(=O)O1", "cid": 47358, "name": "Compound_47358", "mw": 240.64 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=NC=C(S2)[N+](=O)[O-]", "cid": 47359, "name": "Compound_47359", "mw": 249.25 }, { "smiles": "C1C(O1)CNC2=CC=C(C=C2)Cl", "cid": 47360, "name": "Compound_47360", "mw": 183.64 }, { "smiles": "C1CN1C2=C(C=C(C=C2[N+](=O)[O-])S(=O)(=O)N3CC3)[N+](=O)[O-]", "cid": 47362, "name": "Compound_47362", "mw": 314.28 }, { "smiles": "C1CN=C(N1)C2=CC=C(C=C2)C3=CC4=C(N3)C=C(C=C4)C5=NCCN5", "cid": 47363, "name": "Compound_47363", "mw": 329.41 }, { "smiles": "C[As+](C)(C)CC(=O)[O-]", "cid": 47364, "name": "Compound_47364", "mw": 178.06 }, { "smiles": "C1CCC(CC1)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "cid": 47366, "name": "Compound_47366", "mw": 348.48 }, { "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C=C3Cl)Cl)Cl", "cid": 47367, "name": "Compound_47367", "mw": 390.86 }, { "smiles": "CC1(C(=O)NC(=O)N1)C2=C(C=C(C=C2)Cl)Cl", "cid": 47368, "name": "Compound_47368", "mw": 259.09 }, { "smiles": "CC(=O)C1=COC2=C(C=CC(=C12)OC)OC", "cid": 47369, "name": "Compound_47369", "mw": 220.22 }, { "smiles": "CC(=O)C1=COC2=C1C=CC(=C2OC)OC", "cid": 47370, "name": "Compound_47370", "mw": 220.22 }, { "smiles": "CC(=O)C1=CC2=C(C=CC(=C2OC1)OC)OC", "cid": 47371, "name": "Compound_47371", "mw": 234.25 }, { "smiles": "CC(=O)C1=CC2=C(C(=C(C=C2)OC)OC)OC1", "cid": 47372, "name": "Compound_47372", "mw": 234.25 }, { "smiles": "CCCC(CCC)(C(C)C)[NH3+].[Cl-]", "cid": 47373, "name": "Compound_47373", "mw": 193.76 }, { "smiles": "CCCC(CCC)(C(C)C)N", "cid": 47374, "name": "Compound_47374", "mw": 157.3 }, { "smiles": "CCCC(CC)(C#CCC)[NH3+].[Cl-]", "cid": 47375, "name": "Compound_47375", "mw": 189.73 }, { "smiles": "CCCC(CC)(C#CCC)N", "cid": 47376, "name": "Compound_47376", "mw": 153.27 }, { "smiles": "CCCC(CCC)(CCC)[NH2+]C.[Cl-]", "cid": 47377, "name": "Compound_47377", "mw": 207.79 }, { "smiles": "CCCC(CCC)(CCC)NC", "cid": 47378, "name": "Compound_47378", "mw": 171.33 }, { "smiles": "CCCC(CCC)(CCC)[NH+](C)C.[Cl-]", "cid": 47379, "name": "Compound_47379", "mw": 221.82 }, { "smiles": "CCCC(CCC)(CCC)N(C)C", "cid": 47380, "name": "Compound_47380", "mw": 185.35 }, { "smiles": "CCCC(CCC)(CCC)[NH2+]CC.[Cl-]", "cid": 47381, "name": "Compound_47381", "mw": 221.82 }, { "smiles": "CCCC(CCC)(CCC)NCC", "cid": 47382, "name": "Compound_47382", "mw": 185.35 }, { "smiles": "CCCC(CCC)(CCC)[NH+](C#CC)C#CC.[Cl-]", "cid": 47383, "name": "Compound_47383", "mw": 269.86 }, { "smiles": "CCCC(CCC)(CCC)N(C#CC)C#CC", "cid": 47384, "name": "Compound_47384", "mw": 233.4 }, { "smiles": "CCCC(CCC)(CCC)[NH2+]CCC.[Cl-]", "cid": 47385, "name": "Compound_47385", "mw": 235.84 }, { "smiles": "CCCC(CCC)(CCC)NCCC", "cid": 47386, "name": "Compound_47386", "mw": 199.38 }, { "smiles": "CCCC(CCC)(CCC)[NH+](C)CC.[Cl-]", "cid": 47387, "name": "Compound_47387", "mw": 235.84 }, { "smiles": "CCCC(CCC)(CCC)N(C)CC", "cid": 47388, "name": "Compound_47388", "mw": 199.38 }, { "smiles": "CCCC(CCC)(CCC)[NH+]1CCC1.[Cl-]", "cid": 47389, "name": "Compound_47389", "mw": 233.83 }, { "smiles": "CCCC(CCC)(CCC)N1CCC1", "cid": 47390, "name": "Compound_47390", "mw": 197.37 }, { "smiles": "CCCC(CCC)(CC(C)C)[NH2+]C.[Cl-]", "cid": 47391, "name": "Compound_47391", "mw": 221.82 }, { "smiles": "CCCC(CCC)(CC(C)C)NC", "cid": 47392, "name": "Compound_47392", "mw": 185.35 }, { "smiles": "CCCC(CCC)(CC(C)C)[NH+](C)C.[Cl-]", "cid": 47393, "name": "Compound_47393", "mw": 235.84 }, { "smiles": "CCCC(CCC)(CC(C)C)N(C)C", "cid": 47394, "name": "Compound_47394", "mw": 199.38 }, { "smiles": "CCCC(CCC)(CC=C)NC", "cid": 47396, "name": "Compound_47396", "mw": 169.31 }, { "smiles": "CCCC(CCC)(CCC)N=CC", "cid": 47397, "name": "Compound_47397", "mw": 183.34 }, { "smiles": "CC(=C)[C@](C1=CC=CC=C1)(C(=O)OC2CCC3CCC2N3C)O", "cid": 47398, "name": "Compound_47398", "mw": 315.41 }, { "smiles": "CCCC(CCC)(CCC)[NH2+]C(C)C.[Cl-]", "cid": 47402, "name": "Compound_47402", "mw": 235.84 }, { "smiles": "CCCC(CCC)(CCC)NC(C)C", "cid": 47403, "name": "Compound_47403", "mw": 199.38 }, { "smiles": "CCOC(=O)CN1C(=O)CC(C1=O)C2=CC=CC=C2", "cid": 47404, "name": "Compound_47404", "mw": 261.28 }, { "smiles": "CC(=O)NC1=CC(=CC=C1)OCC(CN2CCN(CC2)C3=CC(=CC=C3)OC)O", "cid": 47405, "name": "Compound_47405", "mw": 399.49 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OCC(CN2CCC(CC2)C3=CC=CC=C3)O", "cid": 47406, "name": "Compound_47406", "mw": 368.48 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OCC(CN2CCC(CC2)(C3=CC=CC=C3)O)O", "cid": 47407, "name": "Compound_47407", "mw": 384.48 }, { "smiles": "CC(=O)NC1=CC(=CC=C1)OCC(CN2CCC(CC2)(C3=CC=CC=C3)O)O", "cid": 47408, "name": "Compound_47408", "mw": 384.48 }, { "smiles": "CC(=O)C1(CCN(CC1)CC(COC2=CC=CC(=C2)[N+](=O)[O-])O)C3=CC=CC=C3", "cid": 47409, "name": "Compound_47409", "mw": 398.46 }, { "smiles": "C1CC1C(=O)NCC(=O)O", "cid": 47410, "name": "Compound_47410", "mw": 143.14 }, { "smiles": "CC1=CC(=C(C(=C1)OC(=O)N(C)N=O)C)C", "cid": 47411, "name": "Compound_47411", "mw": 222.24 }, { "smiles": "CC1=C2C=CC3=C(C2=CC4=CC=CC=C14)[C@H]([C@@H](C=C3)O)O", "cid": 47412, "name": "Compound_47412", "mw": 276.34 }, { "smiles": "CC1=C2C=CC3=C(C2=CC4=CC=CC=C14)C=C[C@H]([C@@H]3O)O", "cid": 47413, "name": "Compound_47413", "mw": 276.34 }, { "smiles": "CC1=C2[C@H]([C@@H](C=CC2=CC3=C1C=CC4=CC=CC=C43)O)O", "cid": 47414, "name": "Compound_47414", "mw": 276.33 }, { "smiles": "C1CC2=C(C3C1O3)C4=CC5=CC=CC=C5C=C4C=C2", "cid": 47415, "name": "Compound_47415", "mw": 246.31 }, { "smiles": "C1CC2=C(C=CC3=CC4=CC=CC=C4C=C23)C5C1O5", "cid": 47416, "name": "Compound_47416", "mw": 246.31 }, { "smiles": "CCCCCCCCCC1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3", "cid": 47417, "name": "Compound_47417", "mw": 452.53 }, { "smiles": "CC(OC(=O)C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)C(=NOC)C3=CC=CO3)COC(=O)N", "cid": 47419, "name": "Compound_47419", "mw": 510.48 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)[C@H]([C@@H]([C@@H]5[C@H]4O5)O)O", "cid": 47420, "name": "Compound_47420", "mw": 278.31 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3[C@H]5C(O5)[C@@H]([C@@H]4O)O", "cid": 47421, "name": "Compound_47421", "mw": 278.31 }, { "smiles": "CC1C[C@@H]2[C@H](C([C@]3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)N(C1)C", "cid": 47422, "name": "Compound_47422", "mw": 439.64 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C(O2)C=CC=C3Cl", "cid": 47423, "name": "Compound_47423", "mw": 253.08 }, { "smiles": "C1=CC2=C(C=C1Cl)C3=C(C=CC(=C3O2)Cl)Cl", "cid": 47424, "name": "Compound_47424", "mw": 271.53 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C2C(=C(C=C3)Cl)Cl", "cid": 47425, "name": "Compound_47425", "mw": 271.53 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=C2C(=CC(=C3)Cl)Cl", "cid": 47426, "name": "Compound_47426", "mw": 271.53 }, { "smiles": "C1=C(C=C(C2=C1OC3=C2C(=CC(=C3)Cl)Cl)Cl)Cl", "cid": 47427, "name": "Compound_47427", "mw": 305.98 }, { "smiles": "C[C@]12CCC(=NOC3=CC=C(C=C3)C#N)C[C@@H]1CC[C@@H]4[C@@H]2CC[C@]5([C@H]4CC[C@@H]5O)C", "cid": 47433, "name": "Compound_47433", "mw": 406.57 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=NOC5=CC=C(C=C5)C(F)(F)F)CC[C@]34C", "cid": 47440, "name": "Compound_47440", "mw": 447.54 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3[C@H]5C(O5)[C@@H]([C@H]4O)O", "cid": 47441, "name": "Compound_47441", "mw": 278.31 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)[C@H]5[C@H](O5)[C@H]([C@@H]4O)O", "cid": 47442, "name": "Compound_47442", "mw": 278.31 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)[C@@H]5[C@@H](O5)[C@H]([C@@H]4O)O", "cid": 47443, "name": "Compound_47443", "mw": 278.31 }, { "smiles": "C1=CC=C(C(=C1)C(=O)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)Cl", "cid": 47445, "name": "Compound_47445", "mw": 358.7 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)OC2=CC(=C(C(=C2N)Cl)Cl)Cl", "cid": 47446, "name": "Compound_47446", "mw": 357.45 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)N", "cid": 47447, "name": "Compound_47447", "mw": 391.9 }, { "smiles": "C=CCNC(=O)C1=CC2=C(C=C1)OCO2", "cid": 47452, "name": "Compound_47452", "mw": 205.21 }, { "smiles": "C1=CC=NC(=C1)NC(=O)NC2=C(C=C(C=C2)S(=O)(=O)N=[N+]=[N-])S(=O)(=O)N=[N+]=[N-]", "cid": 47453, "name": "Compound_47453", "mw": 423.4 }, { "smiles": "CCCCOCCOC(=O)COC1=NC(=C(C=C1Cl)Cl)Cl", "cid": 47455, "name": "Compound_47455", "mw": 356.63 }, { "smiles": "CCN(CC)SN(C)C(=O)OC1=CC=CC=C1OC(C)C", "cid": 47456, "name": "Compound_47456", "mw": 312.44 }, { "smiles": "C1CCC2(CC1)CC(=O)NC2", "cid": 47457, "name": "Compound_47457", "mw": 153.22 }, { "smiles": "C[N+]12CCC(CC1)(C(=O)C2)C3=CC=CC=C3.[Br-]", "cid": 47458, "name": "Compound_47458", "mw": 296.21 }, { "smiles": "C1=CC=C(C(=C1)C(=O)[O-])NC2=C(C=CC(=C2)Cl)C(=O)[O-].[Na+].[Na+]", "cid": 47462, "name": "Compound_47462", "mw": 335.65 }, { "smiles": "CN1C(=O)C(C(=O)NC1=O)(CC=C)C2CCC=C2", "cid": 47463, "name": "Compound_47463", "mw": 248.28 }, { "smiles": "CCCCCCCCCCCCCC(=O)C1=C2C(=CC3=C1C(=C(C=C3)O)O)C=CC=C2O", "cid": 47465, "name": "Compound_47465", "mw": 436.59 }, { "smiles": "CCC1=CC=CC2=NC3=CC=CC=C3C=C21", "cid": 47466, "name": "Compound_47466", "mw": 207.28 }, { "smiles": "CC1=CN=C(C=C1)C2=CC=CC=C2", "cid": 47467, "name": "Compound_47467", "mw": 169.23 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3[C@H]([C@@H]([C@H]5[C@@H]4O5)O)O", "cid": 47468, "name": "Compound_47468", "mw": 278.31 }, { "smiles": "CC1=CC(=CC2=C1C=CN2)C3=CC=CC=C3", "cid": 47469, "name": "Compound_47469", "mw": 207.28 }, { "smiles": "CC(C(=O)NCC(=O)N(C)C(CC1=CC=CC=C1)C(=O)NC(CCS(=O)C)CO)NC(=O)C(CC2=CC=C(C=C2)O)N", "cid": 47470, "name": "Compound_47470", "mw": 603.74 }, { "smiles": "C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl.[N+](=O)(O)[O-]", "cid": 47471, "name": "Compound_47471", "mw": 474.8 }, { "smiles": "C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl", "cid": 47472, "name": "Compound_47472", "mw": 411.78 }, { "smiles": "CN1C[C@@H]1[C@@H](C2=CC=CC=C2)O", "cid": 47473, "name": "Compound_47473", "mw": 163.22 }, { "smiles": "CN1C[C@H]1[C@@H](C2=CC=CC=C2)O", "cid": 47474, "name": "Compound_47474", "mw": 163.22 }, { "smiles": "CCCCCNCCC", "cid": 47475, "name": "Compound_47475", "mw": 129.25 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH2+]C(C)(C)C.[Cl-]", "cid": 47477, "name": "Compound_47477", "mw": 291.22 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CNC(C)(C)C", "cid": 47478, "name": "Compound_47478", "mw": 254.76 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)C(=O)O", "cid": 47479, "name": "Compound_47479", "mw": 314.34 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CC(=O)O", "cid": 47480, "name": "Compound_47480", "mw": 328.37 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)C=CC(=O)O", "cid": 47481, "name": "Compound_47481", "mw": 340.38 }, { "smiles": "CS(=O)(=O)[O-].C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=C(C=C4)CC(=O)N", "cid": 47482, "name": "Compound_47482", "mw": 423.49 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CC(=O)N", "cid": 47483, "name": "Compound_47483", "mw": 327.39 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)[N+](=O)[O-]", "cid": 47484, "name": "Compound_47484", "mw": 315.33 }, { "smiles": "C1C(CC1(C2=CC=CC=C2)C3=CC=CC=C3)[NH3+].[Cl-]", "cid": 47485, "name": "Compound_47485", "mw": 259.78 }, { "smiles": "C1C(CC1(C2=CC=CC=C2)C3=CC=CC=C3)N", "cid": 47486, "name": "Compound_47486", "mw": 223.32 }, { "smiles": "C[NH2+]C1CC(C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 47487, "name": "Compound_47487", "mw": 273.81 }, { "smiles": "CNC1CC(C1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 47488, "name": "Compound_47488", "mw": 237.35 }, { "smiles": "C[NH+](C)C1CC(C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 47489, "name": "Compound_47489", "mw": 287.83 }, { "smiles": "CN(C)C1CC(C1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 47490, "name": "Compound_47490", "mw": 251.37 }, { "smiles": "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl", "cid": 47491, "name": "Compound_47491", "mw": 357.78 }, { "smiles": "C1=CC(=CC(=C1)N)C(=O)C=CC2=CC=NC=C2", "cid": 47493, "name": "Compound_47493", "mw": 224.26 }, { "smiles": "C1=CC(=CN=C1)C=CC(=O)C2=CC=C(C=C2)N", "cid": 47494, "name": "Compound_47494", "mw": 224.26 }, { "smiles": "CCCCS(=O)(=O)NC1CCCCC1", "cid": 47495, "name": "Compound_47495", "mw": 219.35 }, { "smiles": "CCCCCCCCCCCC(=O)OCCCl", "cid": 47496, "name": "Compound_47496", "mw": 262.82 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=C[C@H]([C@@H]4O)O", "cid": 47497, "name": "Compound_47497", "mw": 262.31 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3[C@H]([C@@H](C=C4)O)O", "cid": 47498, "name": "Compound_47498", "mw": 262.31 }, { "smiles": "CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O", "cid": 47499, "name": "Compound_47499", "mw": 520.48 }, { "smiles": "CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)[O-])OC)OC2)C(=O)[O-].[Na+].[Na+]", "cid": 47500, "name": "Compound_47500", "mw": 564.44 }, { "smiles": "CC(CC1=CC=C(C=C1)N(CCCl)CCCl)(C(=O)O)N", "cid": 47501, "name": "Compound_47501", "mw": 319.23 }, { "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=C(C=C3)C(=CC=C4)F", "cid": 47502, "name": "Compound_47502", "mw": 260.31 }, { "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=C(C=CC(=C4)F)C=C3", "cid": 47503, "name": "Compound_47503", "mw": 260.31 }, { "smiles": "CC1=C(C2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3)F", "cid": 47504, "name": "Compound_47504", "mw": 260.31 }, { "smiles": "CC1=CC2=C(C=CC=C2F)C3=C1C4=CC=CC=C4C=C3", "cid": 47505, "name": "Compound_47505", "mw": 260.31 }, { "smiles": "CC1=CC2=C(C=C(C=C2)F)C3=C1C4=CC=CC=C4C=C3", "cid": 47506, "name": "Compound_47506", "mw": 260.31 }, { "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3F", "cid": 47507, "name": "Compound_47507", "mw": 260.31 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 47508, "name": "Compound_47508", "mw": 327.39 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)NC(=NC)N.Cl", "cid": 47509, "name": "Compound_47509", "mw": 256.74 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)NC(=NC)N", "cid": 47510, "name": "Compound_47510", "mw": 220.28 }, { "smiles": "CCC1=C(C(=CC=C1)CC)NC(=O)NC(=NC)N.Cl", "cid": 47511, "name": "Compound_47511", "mw": 284.79 }, { "smiles": "CCC1=C(C(=CC=C1)CC)NC(=O)NC(=NC)N", "cid": 47512, "name": "Compound_47512", "mw": 248.33 }, { "smiles": "CC1CCC2CN(CC2C1)C3=CC=CC=C3", "cid": 47515, "name": "Compound_47515", "mw": 215.34 }, { "smiles": "CC1CCC2CN(CC2C1)C3CCCCC3", "cid": 47516, "name": "Compound_47516", "mw": 221.39 }, { "smiles": "C1COC(CN1)COC2=CC=CC3=C2CC=C3.Cl", "cid": 47517, "name": "Compound_47517", "mw": 267.76 }, { "smiles": "COC1CCCO1", "cid": 47519, "name": "Compound_47519", "mw": 102.13 }, { "smiles": "COCC(OC)OC", "cid": 47520, "name": "Compound_47520", "mw": 120.15 }, { "smiles": "CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O", "cid": 47521, "name": "Compound_47521", "mw": 511.57 }, { "smiles": "COC(=O)C1=CC(=CC=C1)NC(=O)C2=C[N+](=CC=C2)[O-]", "cid": 47522, "name": "Compound_47522", "mw": 272.26 }, { "smiles": "COC(=O)C1=CC(=CC=C1)NC(=O)C2=CC=[N+](C=C2)[O-]", "cid": 47523, "name": "Compound_47523", "mw": 272.26 }, { "smiles": "CCCC[Pb](C)(CC)CC", "cid": 47524, "name": "Compound_47524", "mw": 337.48 }, { "smiles": "CCCC[Pb](C)(C)CC", "cid": 47525, "name": "Compound_47525", "mw": 323.45 }, { "smiles": "C=CC1(CCC(=CC1)Cl)Cl", "cid": 47526, "name": "Compound_47526", "mw": 177.07 }, { "smiles": "CC1=C(C=CC(=C1)N(CCO)CCO)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])[N+](=O)[O-]", "cid": 47527, "name": "Compound_47527", "mw": 423.81 }, { "smiles": "C1=CC(=CN=C1)C(=O)NCCO[N+](=O)[O-]", "cid": 47528, "name": "Compound_47528", "mw": 211.18 }, { "smiles": "CCCC[Pb](CC)(CCCC)CCCC", "cid": 47529, "name": "Compound_47529", "mw": 407.61 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(C4=CC=CC=C4)C(=O)O", "cid": 47530, "name": "Compound_47530", "mw": 505.95 }, { "smiles": "CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)C", "cid": 47531, "name": "Compound_47531", "mw": 873.09 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH2+]C3CCCCC3.[Cl-]", "cid": 47533, "name": "Compound_47533", "mw": 297.83 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCNC3CCCCC3", "cid": 47534, "name": "Compound_47534", "mw": 261.36 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH2+]CCC3=CC=CC=C3.[Cl-]", "cid": 47535, "name": "Compound_47535", "mw": 319.83 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCNCCC3=CC=CC=C3", "cid": 47536, "name": "Compound_47536", "mw": 283.37 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH+](C)C.[Cl-]", "cid": 47537, "name": "Compound_47537", "mw": 243.73 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCN(C)C", "cid": 47538, "name": "Compound_47538", "mw": 207.27 }, { "smiles": "CC[NH+](CC)CCC1(OC2=CC=CC=C2O1)C.[Cl-]", "cid": 47539, "name": "Compound_47539", "mw": 271.79 }, { "smiles": "CCN(CC)CCC1(OC2=CC=CC=C2O1)C", "cid": 47540, "name": "Compound_47540", "mw": 235.33 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH+](C)CCC3=CC=CC=C3.[Cl-]", "cid": 47541, "name": "Compound_47541", "mw": 333.86 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCN(C)CCC3=CC=CC=C3", "cid": 47542, "name": "Compound_47542", "mw": 297.4 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH+]3CCCCC3.[Cl-]", "cid": 47543, "name": "Compound_47543", "mw": 283.8 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCN3CCCCC3", "cid": 47544, "name": "Compound_47544", "mw": 247.34 }, { "smiles": "CC1(OC2=C(O1)C=C(C=C2)C[NH+]3CCCCC3)CC[NH+]4CCCCC4.[Cl-].[Cl-]", "cid": 47545, "name": "Compound_47545", "mw": 417.42 }, { "smiles": "CC1(OC2=C(O1)C=C(C=C2)CN3CCCCC3)CCN4CCCCC4", "cid": 47546, "name": "Compound_47546", "mw": 344.5 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH2+]CC[NH3+].[Cl-].[Cl-]", "cid": 47547, "name": "Compound_47547", "mw": 295.21 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCNCCN", "cid": 47548, "name": "Compound_47548", "mw": 222.29 }, { "smiles": "CC[NH+](CC)CCC[NH2+]CCC1(OC2=CC=CC=C2O1)C.[Cl-].[Cl-]", "cid": 47549, "name": "Compound_47549", "mw": 365.35 }, { "smiles": "CCN(CC)CCCNCCC1(OC2=CC=CC=C2O1)C", "cid": 47550, "name": "Compound_47550", "mw": 292.42 }, { "smiles": "C(CN(CCN)CCN)C#N", "cid": 47551, "name": "Compound_47551", "mw": 156.23 }, { "smiles": "CC1=NON=C1C(=O)N2CCOCC2", "cid": 47552, "name": "Compound_47552", "mw": 197.19 }, { "smiles": "CC1=NON=C1C(=O)N2CCCC2", "cid": 47553, "name": "Compound_47553", "mw": 181.19 }, { "smiles": "CC1=NON=C1NC(=O)C", "cid": 47554, "name": "Compound_47554", "mw": 141.13 }, { "smiles": "CCC(CC)(C#C)N1CC(C1)OC(=O)NC", "cid": 47556, "name": "Compound_47556", "mw": 224.3 }, { "smiles": "C#CC1(CCCCC1)[NH+]2CC(C2)OC(=O)NC3=CC=CC4=CC=CC=C43.[Cl-]", "cid": 47557, "name": "Compound_47557", "mw": 384.91 }, { "smiles": "C#CC1(CCCCC1)N2CC(C2)OC(=O)NC3=CC=CC4=CC=CC=C43", "cid": 47558, "name": "Compound_47558", "mw": 348.45 }, { "smiles": "C(CCO)CN(CCN(CCCCO)N=O)N=O", "cid": 47559, "name": "Compound_47559", "mw": 262.31 }, { "smiles": "C1=CC(=C2C(=C1N)C(=O)C3=C(C2=O)C(=CC(=C3N)Br)O)O", "cid": 47560, "name": "Compound_47560", "mw": 349.14 }, { "smiles": "CCNC(=O)OCCN(CCOC(=O)NCC)C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31", "cid": 47561, "name": "Compound_47561", "mw": 472.57 }, { "smiles": "CC(C)NC(=O)OCCN(CCOC(=O)NC(C)C)C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31", "cid": 47562, "name": "Compound_47562", "mw": 500.62 }, { "smiles": "CCCCNC(=O)OCCN(CCOC(=O)NCCCC)C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31", "cid": 47563, "name": "Compound_47563", "mw": 528.68 }, { "smiles": "CCNC(=O)OCCN(CCOC(=O)NCC)C(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl", "cid": 47564, "name": "Compound_47564", "mw": 507.01 }, { "smiles": "CC(C)NC(=O)OCCN(CCOC(=O)NC(C)C)C(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl", "cid": 47565, "name": "Compound_47565", "mw": 535.07 }, { "smiles": "CCCCNC(=O)OCCN(CCOC(=O)NCCCC)C(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl", "cid": 47566, "name": "Compound_47566", "mw": 563.12 }, { "smiles": "CCNC(=O)OCCN(CCOC(=O)NCC)C(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)OC", "cid": 47567, "name": "Compound_47567", "mw": 502.59 }, { "smiles": "CC(C)NC(=O)OCCN(CCOC(=O)NC(C)C)C(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)OC", "cid": 47568, "name": "Compound_47568", "mw": 530.65 }, { "smiles": "CCCCNC(=O)OCCN(CCOC(=O)NCCCC)C(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)OC", "cid": 47569, "name": "Compound_47569", "mw": 558.7 }, { "smiles": "CN1CCN=C1CC2=CC=CC=C2", "cid": 47570, "name": "Compound_47570", "mw": 174.25 }, { "smiles": "C1=CC=C(C=C1)C2=CC3=C4C(=C2)C5=CC=CC=C5C4=C(C=C3C6=CC=CC=C6)C7=CC=CC=C7", "cid": 47571, "name": "Compound_47571", "mw": 430.55 }, { "smiles": "C1=CC=C(C=C1)C2=C3C=CC=C4C3=C(C=C2)C5=C(C=CC6=CC(=CC4=C65)C7=CC=CC=C7)C8=CC=CC=C8", "cid": 47572, "name": "Compound_47572", "mw": 480.61 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=C4C=CC=CC4=C5C3=C2C6=CC=CC7=C6C5=CC=C7", "cid": 47573, "name": "Compound_47573", "mw": 352.44 }, { "smiles": "CCN(CC)CCNCCCC1(OC2=CC=CC=C2O1)C", "cid": 47575, "name": "Compound_47575", "mw": 292.42 }, { "smiles": "CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@@H]3CO[C@@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl", "cid": 47576, "name": "Compound_47576", "mw": 531.44 }, { "smiles": "C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC2=CC=CC=C2", "cid": 47579, "name": "Compound_47579", "mw": 283.33 }, { "smiles": "C1=CC=C(C=C1)C[C@H](C(=O)O)NC(=O)CC2=CC=CC=C2", "cid": 47581, "name": "Compound_47581", "mw": 283.33 }, { "smiles": "C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CC2=CC=CC=C2", "cid": 47583, "name": "Compound_47583", "mw": 283.33 }, { "smiles": "C1=CC=C(C=C1)CC(=O)N[C@@H](CC2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)O", "cid": 47586, "name": "Compound_47586", "mw": 389.45 }, { "smiles": "C1=CC=C(C=C1)CCC(=O)NC(C2=CC=CC=C2)C(=O)O", "cid": 47588, "name": "Compound_47588", "mw": 283.33 }, { "smiles": "C1=CC=C(C=C1)CCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O", "cid": 47590, "name": "Compound_47590", "mw": 297.35 }, { "smiles": "C1=CC=C(C=C1)CCC(=O)N[C@H](CC2=CC=CC=C2)C(=O)O", "cid": 47592, "name": "Compound_47592", "mw": 297.35 }, { "smiles": "C1=CC=C(C=C1)CCC(=O)NC(COCC2=CC=CC=C2)C(=O)O", "cid": 47594, "name": "Compound_47594", "mw": 327.38 }, { "smiles": "C1=CC=C(C=C1)CCC(=O)NC(CSCC2=CC=CC=C2)C(=O)O", "cid": 47596, "name": "Compound_47596", "mw": 343.45 }, { "smiles": "C1=CC=C(C=C1)CCC(=O)N[C@@H](CC2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)O", "cid": 47598, "name": "Compound_47598", "mw": 403.48 }, { "smiles": "C1=CC=C(C=C1)COC2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)OCC3=CC=CC=C3", "cid": 47600, "name": "Compound_47600", "mw": 405.45 }, { "smiles": "C1=CC=C(C=C1)COC(=O)C[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2", "cid": 47602, "name": "Compound_47602", "mw": 357.36 }, { "smiles": "C1=CC=C(C=C1)COC(=O)C[C@H](C(=O)O)NC(=O)OCC2=CC=CC=C2", "cid": 47604, "name": "Compound_47604", "mw": 357.36 }, { "smiles": "CC(C)C1=C(C=C2C(=C1Cl)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)Cl", "cid": 47606, "name": "Compound_47606", "mw": 369.33 }, { "smiles": "CS(=O)(=O)O.C1CN(CC2=CC(=NN=C21)NN)C(=O)C3=CC=CC=C3", "cid": 47607, "name": "Compound_47607", "mw": 365.42 }, { "smiles": "C1CN(CC2=CC(=NN=C21)NN)C(=O)C3=CC=CC=C3", "cid": 47608, "name": "Compound_47608", "mw": 269.31 }, { "smiles": "CC(C)N(CCSSCCN(C(C)C)C(C)C)C(C)C", "cid": 47609, "name": "Compound_47609", "mw": 320.61 }, { "smiles": "COC1CC2=C(C=C(C=C2OC1C3=CC(=C(C=C3)O)O)O)O", "cid": 47610, "name": "Compound_47610", "mw": 304.3 }, { "smiles": "C1CC1C(C2=CC=C(C=C2)Br)C(=O)OC(C#N)C3=CC(=CC=C3)OC4=CC=CC=C4", "cid": 47611, "name": "Compound_47611", "mw": 462.34 }, { "smiles": "C1=CC=C(C=C1)CCC(=O)N[C@@H](CSSC[C@@H](C(=O)[O-])NC(=O)CCC2=CC=CC=C2)C(=O)[O-].[K+].[K+]", "cid": 47612, "name": "Compound_47612", "mw": 580.81 }, { "smiles": "C1=CC=C(C=C1)CCC(=O)NC(CSSCC(C(=O)O)NC(=O)CCC2=CC=CC=C2)C(=O)O", "cid": 47613, "name": "Compound_47613", "mw": 504.63 }, { "smiles": "CN1CCSC1=NC(=O)CCC(=O)O", "cid": 47615, "name": "Compound_47615", "mw": 216.26 }, { "smiles": "CCC=CCCOC(=O)C1=CC=CC=C1N", "cid": 47616, "name": "Compound_47616", "mw": 219.28 }, { "smiles": "C1=CC=C(C=C1)CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC2=CC=CC=C2", "cid": 47618, "name": "Compound_47618", "mw": 382.46 }, { "smiles": "C1=CC=C(C=C1)CC(=O)NCCCCC(C(=O)O)NC(=O)CC2=CC=CC=C2", "cid": 47620, "name": "Compound_47620", "mw": 382.46 }, { "smiles": "C1=CC=C(C=C1)CCC(=O)NCCCCC(C(=O)O)NC(=O)CCC2=CC=CC=C2", "cid": 47622, "name": "Compound_47622", "mw": 410.51 }, { "smiles": "CCCCC(CC(C)[NH+](CC)CC)(C1=C(C=CC(=C1)OC)OC)O.[Cl-]", "cid": 47623, "name": "Compound_47623", "mw": 373.97 }, { "smiles": "CCCCC(CC(C)N(CC)CC)(C1=C(C=CC(=C1)OC)OC)O", "cid": 47624, "name": "Compound_47624", "mw": 337.5 }, { "smiles": "COC1=CC(=O)C(=CC=C1)O", "cid": 47625, "name": "Compound_47625", "mw": 152.15 }, { "smiles": "C1=CC(=CC=C1C2=CC3=C(N2)C=C(C=C3)C(=N)N)OC4=CC=C(C=C4)C(=N)N", "cid": 47626, "name": "Compound_47626", "mw": 369.43 }, { "smiles": "C1=CC2=C(C=C1C(=N)N)C=C(O2)C=CC3=CC4=C(O3)C=CC(=C4)C(=N)N", "cid": 47627, "name": "Compound_47627", "mw": 344.37 }, { "smiles": "C1COCCN1CCNC2=CC=C(C3=NON=C23)[N+](=O)[O-]", "cid": 47628, "name": "Compound_47628", "mw": 293.28 }, { "smiles": "COC1=CC=CC(=C1)N2CCN(CC2)C3=CC=C(C4=NON=C34)[N+](=O)[O-]", "cid": 47629, "name": "Compound_47629", "mw": 355.35 }, { "smiles": "CC1=CC(=CC=C1)N2CCN(CC2)C3=CC=C(C4=NON=C34)[N+](=O)[O-]", "cid": 47630, "name": "Compound_47630", "mw": 339.36 }, { "smiles": "C1CN(CCN1CCO)C2=C(C3=NO[N+](=C3C=C2)[O-])[N+](=O)[O-]", "cid": 47631, "name": "Compound_47631", "mw": 309.28 }, { "smiles": "CCN(CC)CCCNC1=C(C2=NO[N+](=C2C=C1)[O-])[N+](=O)[O-]", "cid": 47632, "name": "Compound_47632", "mw": 309.33 }, { "smiles": "CN(C)CCNC1=C(C2=NON=C2C=C1)[N+](=O)[O-]", "cid": 47633, "name": "Compound_47633", "mw": 251.25 }, { "smiles": "COC1=CC=CC(=C1)N2CCN(CC2)C3=C(C4=NON=C4C=C3)[N+](=O)[O-]", "cid": 47634, "name": "Compound_47634", "mw": 355.35 }, { "smiles": "CC1=CC(=CC=C1)N2CCN(CC2)C3=C(C4=NON=C4C=C3)[N+](=O)[O-]", "cid": 47635, "name": "Compound_47635", "mw": 339.36 }, { "smiles": "C1CN(CCN1C2=CC=CC=C2)C3=C(C4=NON=C4C=C3)[N+](=O)[O-]", "cid": 47636, "name": "Compound_47636", "mw": 325.33 }, { "smiles": "C1CN(CCN1C2=CC=CC=C2)C3=C(C4=NO[N+](=C4C=C3)[O-])[N+](=O)[O-]", "cid": 47637, "name": "Compound_47637", "mw": 341.33 }, { "smiles": "CC1=CC(=C(C(=C1O)Br)Br)Br", "cid": 47638, "name": "Compound_47638", "mw": 344.83 }, { "smiles": "CN(CC=CC1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32.Cl", "cid": 47640, "name": "Compound_47640", "mw": 323.87 }, { "smiles": "CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32", "cid": 47641, "name": "Compound_47641", "mw": 287.41 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC=CC=C4C(=O)O", "cid": 47642, "name": "Compound_47642", "mw": 477.9 }, { "smiles": "C1=CC2=C(C=C1Br)OC3=C2C=C(C=C3)Br", "cid": 47643, "name": "Compound_47643", "mw": 325.99 }, { "smiles": "CC1C2=CC(=C(C=C2CCN1S(=O)(=O)C3=CC=CC=C3)OC)OC", "cid": 47644, "name": "Compound_47644", "mw": 347.44 }, { "smiles": "CC1C2=CC(=C(C=C2CCN1C3=CC=CC=C3)OC)OC", "cid": 47645, "name": "Compound_47645", "mw": 283.37 }, { "smiles": "CC1C2=CC(=C(C=C2CCN1C(C)C)OC)OC", "cid": 47646, "name": "Compound_47646", "mw": 249.35 }, { "smiles": "C[C@H]1C2=CC(=C(C=C2CCN1C3=CC=C(C=C3)N)OC)OC", "cid": 47647, "name": "Compound_47647", "mw": 298.39 }, { "smiles": "CC1C2=CC(=C(C=C2CCN1C3=CC=C(C=C3)[N+](=O)[O-])OC)OC", "cid": 47648, "name": "Compound_47648", "mw": 328.37 }, { "smiles": "CC1=C(C=CO1)SSC", "cid": 47649, "name": "Compound_47649", "mw": 160.26 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl", "cid": 47650, "name": "Compound_47650", "mw": 326.44 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl", "cid": 47651, "name": "Compound_47651", "mw": 326.44 }, { "smiles": "C[C@H]1[C@@H]2CC[C@H](C[C@H]2C3=C(N1)C=C(C=C3OC(=O)C)OC(C)CCCC4=CC=CC=C4)O.Cl", "cid": 47652, "name": "Compound_47652", "mw": 474.04 }, { "smiles": "C[C@H]1[C@@H]2CC[C@H](C[C@H]2C3=C(N1)C=C(C=C3OC(=O)C)OC(C)CCCC4=CC=CC=C4)O", "cid": 47653, "name": "Compound_47653", "mw": 437.58 }, { "smiles": "CC(CC1=CC(=C(C=C1O)O)O)(C(=O)O)N", "cid": 47654, "name": "Compound_47654", "mw": 227.22 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)OCCCS(=O)(=O)O)O", "cid": 47656, "name": "Compound_47656", "mw": 362.36 }, { "smiles": "CCCCCCCC(C(=O)OC)S(=O)(=O)O", "cid": 47658, "name": "Compound_47658", "mw": 252.33 }, { "smiles": "CCCCCCCCCCC(C(=O)OCC[N+](C)(C)C)S(=O)(=O)[O-]", "cid": 47659, "name": "Compound_47659", "mw": 365.54 }, { "smiles": "CCCCCCCCCCC(C(=O)OCCNCCO)S(=O)(=O)O", "cid": 47661, "name": "Compound_47661", "mw": 367.51 }, { "smiles": "CCCCCCCCCCC(C(=O)O)S(=O)(=O)O.C(COCCO)N", "cid": 47662, "name": "Compound_47662", "mw": 385.52 }, { "smiles": "C1COC(=N1)NCC2=CC=CC=C2", "cid": 47663, "name": "Compound_47663", "mw": 176.22 }, { "smiles": "CN(CC1=CC=C(C=C1)Cl)N=NC2=CC=C(C=C2)C(=O)O", "cid": 47664, "name": "Compound_47664", "mw": 303.75 }, { "smiles": "CN(CC1=CC=C(C=C1)[N+](=O)[O-])N=NC2=CC=C(C=C2)C(=O)O", "cid": 47665, "name": "Compound_47665", "mw": 314.3 }, { "smiles": "CN(CC1=CC=C(C=C1)C#N)N=NC2=CC=C(C=C2)C(=O)O", "cid": 47666, "name": "Compound_47666", "mw": 294.31 }, { "smiles": "CC1=CC=C(C=C1)CN(C)N=NC2=CC=C(C=C2)C(=O)O", "cid": 47667, "name": "Compound_47667", "mw": 283.33 }, { "smiles": "CN(CC1=CC=C(C=C1)OC)N=NC2=CC=C(C=C2)C(=O)O", "cid": 47668, "name": "Compound_47668", "mw": 299.33 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)CN(C)N=NC2=CC=C(C=C2)C(=O)O", "cid": 47669, "name": "Compound_47669", "mw": 326.36 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)CN(C)N=NC2=CC=C(C=C2)C(=O)O", "cid": 47670, "name": "Compound_47670", "mw": 325.41 }, { "smiles": "CN(CC1=CC=CC=C1)N=NC2=CC=C(C=C2)C#N", "cid": 47671, "name": "Compound_47671", "mw": 250.3 }, { "smiles": "CN(CC1=CC=C(C=C1)Cl)N=NC2=CC=C(C=C2)C#N", "cid": 47672, "name": "Compound_47672", "mw": 284.75 }, { "smiles": "CC1=C(N2C=CC=CC2=C1)CCCN", "cid": 47673, "name": "Compound_47673", "mw": 188.27 }, { "smiles": "CC1=C(N2C=CC=CC2=C1)CCCNC", "cid": 47674, "name": "Compound_47674", "mw": 202.3 }, { "smiles": "CC1=C(N2C=CC=CC2=C1)CCCN(C)C", "cid": 47675, "name": "Compound_47675", "mw": 216.33 }, { "smiles": "CCNCCCC1=C(C=C2N1C=CC=C2)C", "cid": 47676, "name": "Compound_47676", "mw": 216.33 }, { "smiles": "CC1=C(N2CCCCC2=C1)CCCN", "cid": 47677, "name": "Compound_47677", "mw": 192.31 }, { "smiles": "CCNCCCC1=C(C=C2N1CCCC2)C", "cid": 47678, "name": "Compound_47678", "mw": 220.36 }, { "smiles": "CCN(CC)CCCC1=C(C=C2N1CCCC2)C", "cid": 47679, "name": "Compound_47679", "mw": 248.41 }, { "smiles": "CC1=C(N2CCCCC2=C1)CCCN(C)C", "cid": 47680, "name": "Compound_47680", "mw": 220.36 }, { "smiles": "CCN(CC)CCCC1=C(C=C2N1C=CC=C2)C", "cid": 47681, "name": "Compound_47681", "mw": 244.38 }, { "smiles": "CNCC(=O)C1=C(C(=C(C=C1)O)O)N=O", "cid": 47682, "name": "Compound_47682", "mw": 210.19 }, { "smiles": "CN(CC1=CC=CC=C1)N=NC2=CC=C(C=C2)C(=O)O", "cid": 47684, "name": "Compound_47684", "mw": 269.3 }, { "smiles": "C(C(C(F)F)(F)F)OP1(=NP(=NP(=N1)(Cl)Cl)(Cl)Cl)OCC(C(F)F)(F)F", "cid": 47685, "name": "Compound_47685", "mw": 538.85 }, { "smiles": "C(C(C(F)F)(F)F)OP1(=NP(=NP(=N1)(Cl)Cl)(OCC(C(F)F)(F)F)Cl)OCC(C(F)F)(F)F", "cid": 47686, "name": "Compound_47686", "mw": 634.45 }, { "smiles": "C(C(C(F)F)(F)F)OP1(=NP(=NP(=N1)(Cl)Cl)(OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)OCC(C(F)F)(F)F", "cid": 47687, "name": "Compound_47687", "mw": 730.04 }, { "smiles": "C1C(=O)N(CN1C2=CC=CC=C2F)C3=C(C=C(C=C3)S(=O)(=O)N)Cl", "cid": 47688, "name": "Compound_47688", "mw": 369.81 }, { "smiles": "CCC1CCC2C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C", "cid": 47689, "name": "Compound_47689", "mw": 384.69 }, { "smiles": "CN(C)CCN1CCN(C2=CC=CC=C2C1=O)C3=CC=CC=C3", "cid": 47690, "name": "Compound_47690", "mw": 309.41 }, { "smiles": "CN(C)CCCN1CCN(C2=CC=CC=C2C1=O)C3=CC=CC=C3", "cid": 47691, "name": "Compound_47691", "mw": 323.44 }, { "smiles": "CC(CN(C)C)N1CCN(C2=CC=CC=C2C1=O)C3=CC=CC=C3", "cid": 47692, "name": "Compound_47692", "mw": 323.44 }, { "smiles": "CCN(CC)CCN1CCN(C2=CC=CC=C2C1=O)C3=CC=CC=C3", "cid": 47693, "name": "Compound_47693", "mw": 337.47 }, { "smiles": "C1CCN(C1)CCN2CCN(C3=CC=CC=C3C2=O)C4=CC=CC=C4", "cid": 47694, "name": "Compound_47694", "mw": 335.45 }, { "smiles": "C1CCN(CC1)CCN2CCNC3=CC=CC=C3C2=O", "cid": 47695, "name": "Compound_47695", "mw": 273.38 }, { "smiles": "CC(C)(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)(C)C", "cid": 47696, "name": "Compound_47696", "mw": 438.5 }, { "smiles": "COC1=CC=C(C=C1)C(=O)NCC(=O)NO", "cid": 47697, "name": "Compound_47697", "mw": 224.22 }, { "smiles": "COC1=CC=CC(=C1)C(=O)NCC(=O)NO", "cid": 47698, "name": "Compound_47698", "mw": 224.22 }, { "smiles": "CC(=O)NC1=CC=CC(=C1)C(=O)NCC(=O)NO", "cid": 47699, "name": "Compound_47699", "mw": 251.24 }, { "smiles": "C1=COC(=C1)C(=O)NCC(=O)NO", "cid": 47700, "name": "Compound_47700", "mw": 184.15 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)C(=O)NCC(=O)NO", "cid": 47702, "name": "Compound_47702", "mw": 238.2 }, { "smiles": "CN(C)CCCOC1=CC=CC=C1CNC2=CC=CC=C2", "cid": 47703, "name": "Compound_47703", "mw": 284.4 }, { "smiles": "C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NCCO", "cid": 47704, "name": "Compound_47704", "mw": 224.18 }, { "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCCC2.[Cl-]", "cid": 47705, "name": "Compound_47705", "mw": 398.98 }, { "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCC2", "cid": 47706, "name": "Compound_47706", "mw": 362.51 }, { "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCCC2.[Cl-]", "cid": 47707, "name": "Compound_47707", "mw": 413.0 }, { "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCC2", "cid": 47708, "name": "Compound_47708", "mw": 376.54 }, { "smiles": "CCCCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCCC2.[Cl-]", "cid": 47709, "name": "Compound_47709", "mw": 427.03 }, { "smiles": "CCCCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCC2", "cid": 47710, "name": "Compound_47710", "mw": 390.57 }, { "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCCCC2.[Cl-]", "cid": 47711, "name": "Compound_47711", "mw": 413.0 }, { "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCCC2", "cid": 47712, "name": "Compound_47712", "mw": 376.54 }, { "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCCCC2.[Cl-]", "cid": 47713, "name": "Compound_47713", "mw": 427.03 }, { "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCCC2", "cid": 47714, "name": "Compound_47714", "mw": 390.57 }, { "smiles": "CCCCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCCCC2.[Cl-]", "cid": 47715, "name": "Compound_47715", "mw": 441.06 }, { "smiles": "CCCCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCCC2", "cid": 47716, "name": "Compound_47716", "mw": 404.6 }, { "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCC(CC2C)C.[Cl-]", "cid": 47717, "name": "Compound_47717", "mw": 427.03 }, { "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCC(CC2C)C", "cid": 47718, "name": "Compound_47718", "mw": 390.57 }, { "smiles": "CC(C)C1=CC=C(C=C1)CBr", "cid": 47719, "name": "Compound_47719", "mw": 213.12 }, { "smiles": "CC1=C(C=C(C=C1Cl)C(C)C)Cl", "cid": 47720, "name": "Compound_47720", "mw": 203.11 }, { "smiles": "CC1=C2C=CC3=C(C2=CC=C1)C=CC4=C3CC(CC4)(C)C", "cid": 47721, "name": "Compound_47721", "mw": 274.41 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=C(C4=C1[C@H]([C@@H](C5[C@H]4O5)O)O)C", "cid": 47722, "name": "Compound_47722", "mw": 306.36 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=C(C4=C1[C@H]([C@@H](C=C4)O)O)C", "cid": 47723, "name": "Compound_47723", "mw": 290.36 }, { "smiles": "C1C2CC3CC1CC(C2)(C3)C(=NO)CO", "cid": 47724, "name": "Compound_47724", "mw": 209.29 }, { "smiles": "CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(=O)N)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6", "cid": 47725, "name": "Compound_47725", "mw": 1269.43 }, { "smiles": "C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=C1C(=CC=C3)N", "cid": 47726, "name": "Compound_47726", "mw": 226.23 }, { "smiles": "CC(C)[NH2+]C1CCC2=C(C1O)C=CC(=C2CO)O.[Cl-]", "cid": 47727, "name": "Compound_47727", "mw": 287.79 }, { "smiles": "CC(C)NC1CCC2=C(C1O)C=CC(=C2CO)O", "cid": 47728, "name": "Compound_47728", "mw": 251.33 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)OCC(=O)NCC[NH+]2CCOCC2.[Cl-]", "cid": 47729, "name": "Compound_47729", "mw": 390.86 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)OCC(=O)NCCN2CCOCC2", "cid": 47730, "name": "Compound_47730", "mw": 354.4 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)OCC(=O)NCCC[NH+]2CCOCC2.[Cl-]", "cid": 47731, "name": "Compound_47731", "mw": 404.89 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)OCC(=O)NCCCN2CCOCC2", "cid": 47732, "name": "Compound_47732", "mw": 368.43 }, { "smiles": "CN1CCN(CC1)CCCNC(=O)COC2=CC(=C(C(=C2)OC)OC)OC.Cl.Cl", "cid": 47733, "name": "Compound_47733", "mw": 454.4 }, { "smiles": "CN1CCN(CC1)CCCNC(=O)COC2=CC(=C(C(=C2)OC)OC)OC", "cid": 47734, "name": "Compound_47734", "mw": 381.47 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)OCC(=O)NCCCN2CCN(CC2)C3=CC=CC=C3.Cl.Cl", "cid": 47735, "name": "Compound_47735", "mw": 516.47 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)OCC(=O)NCCCN2CCN(CC2)C3=CC=CC=C3", "cid": 47736, "name": "Compound_47736", "mw": 443.54 }, { "smiles": "CC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)COC3=CC(=C(C(=C3)OC)OC)OC.Cl.Cl", "cid": 47737, "name": "Compound_47737", "mw": 530.49 }, { "smiles": "CC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)COC3=CC(=C(C(=C3)OC)OC)OC", "cid": 47738, "name": "Compound_47738", "mw": 457.57 }, { "smiles": "CCN(CC)CCOC(=O)COC1=CC(=C(C(=C1)OC)OC)OC", "cid": 47740, "name": "Compound_47740", "mw": 341.4 }, { "smiles": "CC1=CC(=CC(=C1O)N)N.Cl", "cid": 47741, "name": "Compound_47741", "mw": 174.63 }, { "smiles": "CCCCC(=O)N(C)C(=O)C", "cid": 47742, "name": "Compound_47742", "mw": 157.21 }, { "smiles": "CCCCC(=O)N(CCC)C(=O)C", "cid": 47743, "name": "Compound_47743", "mw": 185.27 }, { "smiles": "CC(=O)N(C(=O)C)C(C)(C)C", "cid": 47744, "name": "Compound_47744", "mw": 157.21 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)NC(=O)C", "cid": 47745, "name": "Compound_47745", "mw": 297.48 }, { "smiles": "CCCCCCCCCCCCCCCCCC(=O)NC(=O)C", "cid": 47746, "name": "Compound_47746", "mw": 325.54 }, { "smiles": "CC1=C2C(=CC=C1)C(=CN2)CCN(C)C", "cid": 47747, "name": "Compound_47747", "mw": 202.3 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)NC)N(CC)CC", "cid": 47749, "name": "Compound_47749", "mw": 252.37 }, { "smiles": "[2H]C([2H])([2H])N(C1=NC(=NC(=N1)N(C([2H])([2H])[2H])C([2H])([2H])[2H])N(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]", "cid": 47750, "name": "Compound_47750", "mw": 228.39 }, { "smiles": "C1=NC(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)N", "cid": 47751, "name": "Compound_47751", "mw": 244.21 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=C(C3=C(C=C2)C(=O)C4=CC=CC=C4C3=O)N", "cid": 47752, "name": "Compound_47752", "mw": 342.35 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O", "cid": 47753, "name": "Compound_47753", "mw": 407.4 }, { "smiles": "C1=C(NC(=N1)Br)[N+](=O)[O-]", "cid": 47754, "name": "Compound_47754", "mw": 191.97 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SN(C)C(=O)OC)C", "cid": 47755, "name": "Compound_47755", "mw": 340.4 }, { "smiles": "CCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 47756, "name": "Compound_47756", "mw": 354.43 }, { "smiles": "CCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 47757, "name": "Compound_47757", "mw": 368.46 }, { "smiles": "CC(C)OC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 47758, "name": "Compound_47758", "mw": 368.46 }, { "smiles": "CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 47759, "name": "Compound_47759", "mw": 382.48 }, { "smiles": "CCCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 47760, "name": "Compound_47760", "mw": 396.51 }, { "smiles": "CCCCCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 47761, "name": "Compound_47761", "mw": 424.56 }, { "smiles": "CCCCCCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 47762, "name": "Compound_47762", "mw": 438.59 }, { "smiles": "CCCCCCCCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 47763, "name": "Compound_47763", "mw": 466.64 }, { "smiles": "CCCCCCCCOC(=O)NCSCNC(=O)OC1=CC=CC2=CC=CC=C21", "cid": 47764, "name": "Compound_47764", "mw": 418.56 }, { "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)NCSCNC(=O)OC", "cid": 47765, "name": "Compound_47765", "mw": 312.39 }, { "smiles": "CCCOC(=O)NCSCNC(=O)OC1=CC=CC(=C1)C(C)C", "cid": 47766, "name": "Compound_47766", "mw": 340.45 }, { "smiles": "CCCCOC(=O)NCSCNC(=O)OC1=CC=CC(=C1)C(C)C", "cid": 47767, "name": "Compound_47767", "mw": 354.47 }, { "smiles": "CCOC(=O)C1=C(OC2=CC(=C(C(=C21)CN3CC[NH+](CC3)C)O)Br)C.[Cl-]", "cid": 47768, "name": "Compound_47768", "mw": 447.76 }, { "smiles": "CCOC(=O)C1=C(OC2=CC(=C(C(=C21)CN3CCN(CC3)C)O)Br)C", "cid": 47769, "name": "Compound_47769", "mw": 411.3 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)O)C[NH+]3CCCCC3.[Cl-]", "cid": 47772, "name": "Compound_47772", "mw": 339.82 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)O)CN3CCCCC3", "cid": 47773, "name": "Compound_47773", "mw": 303.36 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)O)C[NH+]3CCOCC3.[Cl-]", "cid": 47774, "name": "Compound_47774", "mw": 341.79 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)O)CN3CCOCC3", "cid": 47775, "name": "Compound_47775", "mw": 305.33 }, { "smiles": "CCOC(=O)C1=CC2=C(O1)C=C(C(=C2Br)O)C[NH+](C)C.[Cl-]", "cid": 47776, "name": "Compound_47776", "mw": 378.65 }, { "smiles": "CCOC(=O)C1=CC2=C(O1)C=C(C(=C2Br)O)CN(C)C", "cid": 47777, "name": "Compound_47777", "mw": 342.19 }, { "smiles": "CCOC(=O)C1=CC2=C(O1)C=CC(=C2C[NH+](C)C)O.[Cl-]", "cid": 47778, "name": "Compound_47778", "mw": 299.75 }, { "smiles": "CCOC(=O)C1=CC2=C(O1)C=CC(=C2CN(C)C)O", "cid": 47779, "name": "Compound_47779", "mw": 263.29 }, { "smiles": "CC(CN(C)C1=NN=C(C=C1)NNC(=O)C2=CN=CC=C2)O", "cid": 47780, "name": "Compound_47780", "mw": 302.34 }, { "smiles": "CCN(CC)C(=O)C1(CC(=O)OC1)C2=CC=CC=C2", "cid": 47781, "name": "Compound_47781", "mw": 261.32 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC(=C4)O", "cid": 47782, "name": "Compound_47782", "mw": 244.29 }, { "smiles": "CC(=O)C1=CC(=CC=C1)OCCCN2CCN(CC2)C3=CC=CC=C3", "cid": 47786, "name": "Compound_47786", "mw": 338.45 }, { "smiles": "C=CC(=O)C1=CC=C(C=C1)OCCCN2CCN(CC2)C3=CC=CC=C3.Cl.Cl", "cid": 47787, "name": "Compound_47787", "mw": 423.38 }, { "smiles": "C=CC(=O)C1=CC=C(C=C1)OCCCN2CCN(CC2)C3=CC=CC=C3", "cid": 47788, "name": "Compound_47788", "mw": 350.46 }, { "smiles": "CCC(C1=CC=C(C=C1)OCCCN2CCN(CC2)C3=CC=CC=C3)O", "cid": 47789, "name": "Compound_47789", "mw": 354.49 }, { "smiles": "CCC(C1=CC=C(C=C1)OCCCN2CCN(CC2)C3=CC=CC=C3)OC(=O)C", "cid": 47790, "name": "Compound_47790", "mw": 396.53 }, { "smiles": "CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.[Zn+2]", "cid": 47791, "name": "Compound_47791", "mw": 501.85 }, { "smiles": "CC(N(C)N=O)OC(=O)C", "cid": 47792, "name": "Compound_47792", "mw": 146.15 }, { "smiles": "CCN(COC(=O)C)N=O", "cid": 47793, "name": "Compound_47793", "mw": 146.15 }, { "smiles": "C1CN(N=C1N)C2=CC=CC(=C2)C(F)(F)F", "cid": 47795, "name": "Compound_47795", "mw": 229.2 }, { "smiles": "CCC1CC(C1)C(=O)O", "cid": 47796, "name": "Compound_47796", "mw": 128.17 }, { "smiles": "CCCC1CC(C1)C(=O)O", "cid": 47797, "name": "Compound_47797", "mw": 142.2 }, { "smiles": "CCCCC1CC(C1)C(=O)O", "cid": 47798, "name": "Compound_47798", "mw": 156.22 }, { "smiles": "CCCCCC1CC(C1)C(=O)O", "cid": 47799, "name": "Compound_47799", "mw": 170.25 }, { "smiles": "C1CCC(C1)C2CC(C2)C(=O)O", "cid": 47800, "name": "Compound_47800", "mw": 168.24 }, { "smiles": "C1C(CC1C(=O)O)CC2=CC=CC=C2", "cid": 47801, "name": "Compound_47801", "mw": 190.24 }, { "smiles": "C1CCCC(CC1)C2CC(C2)C(=O)O", "cid": 47802, "name": "Compound_47802", "mw": 196.29 }, { "smiles": "CCC1(CC(C1)C(=O)O)C", "cid": 47803, "name": "Compound_47803", "mw": 142.2 }, { "smiles": "CCC1(CC(C1)C(=O)O)CC", "cid": 47804, "name": "Compound_47804", "mw": 156.22 }, { "smiles": "CC(C)(C)C1CC(C1)C(=O)O", "cid": 47805, "name": "Compound_47805", "mw": 156.22 }, { "smiles": "C1C(CC1C(=O)O)C2=CC=CC=C2", "cid": 47806, "name": "Compound_47806", "mw": 176.22 }, { "smiles": "CCCN(COC(=O)C)N=O", "cid": 47807, "name": "Compound_47807", "mw": 160.17 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C2=CC=CC=C2O1)C.[Cl-]", "cid": 47808, "name": "Compound_47808", "mw": 311.81 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C2=CC=CC=C2O1)C", "cid": 47809, "name": "Compound_47809", "mw": 275.35 }, { "smiles": "CC1=C(OC2=CC=CC=C12)NC(=O)OCCN3CCCCC3", "cid": 47810, "name": "Compound_47810", "mw": 302.37 }, { "smiles": "CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC", "cid": 47811, "name": "Compound_47811", "mw": 314.5 }, { "smiles": "CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC.CS(=O)(=O)O", "cid": 47812, "name": "Compound_47812", "mw": 410.61 }, { "smiles": "CCCN1CC(C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC", "cid": 47813, "name": "Compound_47813", "mw": 314.5 }, { "smiles": "[Be+2].[Be+2].[Be+2].C(=O)([O-])[O-].C(=O)([O-])[O-].[OH-].[OH-]", "cid": 47814, "name": "Compound_47814", "mw": 181.07 }, { "smiles": "C(C(CCl)OP(=O)(OCC(CCl)(CBr)CBr)OC(CCl)CCl)Cl", "cid": 47815, "name": "Compound_47815", "mw": 582.31 }, { "smiles": "CC(C(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O)O", "cid": 47816, "name": "Compound_47816", "mw": 522.51 }, { "smiles": "C1=CC(=NN=C1NCCO)NN.Cl.Cl", "cid": 47818, "name": "Compound_47818", "mw": 242.11 }, { "smiles": "C1=CC(=NN=C1NCCO)NN", "cid": 47819, "name": "Compound_47819", "mw": 169.19 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)NC4=CC=C(C=C4)CCCC(=O)O.[Cl-]", "cid": 47820, "name": "Compound_47820", "mw": 392.89 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCC(=O)O", "cid": 47821, "name": "Compound_47821", "mw": 356.43 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)NC4=CC=C(C=C4)CCCCCC(=O)O.[Cl-]", "cid": 47822, "name": "Compound_47822", "mw": 420.94 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCCC(=O)O", "cid": 47823, "name": "Compound_47823", "mw": 384.48 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCCCC(=O)O", "cid": 47824, "name": "Compound_47824", "mw": 398.51 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=C(C=C4)CCCCCCCC(=O)O.[Cl-]", "cid": 47825, "name": "Compound_47825", "mw": 448.99 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCCCCC(=O)O", "cid": 47826, "name": "Compound_47826", "mw": 412.53 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=C(C=C4)CCCCCCCCC(=O)O.[Cl-]", "cid": 47827, "name": "Compound_47827", "mw": 463.02 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCCCCCC(=O)O", "cid": 47828, "name": "Compound_47828", "mw": 426.56 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)NC4=CC=C(C=C4)OCCCC(=O)O.[Cl-]", "cid": 47829, "name": "Compound_47829", "mw": 408.89 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)OCCCC(=O)O", "cid": 47830, "name": "Compound_47830", "mw": 372.42 }, { "smiles": "CCC(C1=CC=C(C=C1)NC2=C3C=CC=CC3=[NH+]C4=CC=CC=C42)C(=O)O.[Cl-]", "cid": 47831, "name": "Compound_47831", "mw": 392.89 }, { "smiles": "CCC(C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42)C(=O)O", "cid": 47832, "name": "Compound_47832", "mw": 356.43 }, { "smiles": "CS(=O)(=O)O.C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCCC(=O)N", "cid": 47833, "name": "Compound_47833", "mw": 479.6 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCCC(=O)N", "cid": 47834, "name": "Compound_47834", "mw": 383.5 }, { "smiles": "CS(=O)(=O)[O-].C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=C(C=C4)CCCCCCCC(=O)N", "cid": 47835, "name": "Compound_47835", "mw": 507.66 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCCCCC(=O)N", "cid": 47836, "name": "Compound_47836", "mw": 411.55 }, { "smiles": "CCCCCCS(=O)(=O)NC1=CC=C(C=C1)[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", "cid": 47837, "name": "Compound_47837", "mw": 470.04 }, { "smiles": "CCCCCCS(=O)(=O)NC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 47838, "name": "Compound_47838", "mw": 433.58 }, { "smiles": "C[C@@](C1=CC=C(C=C1)Cl)(C(=O)OC(C)(C)C)[NH3+].[Cl-]", "cid": 47839, "name": "Compound_47839", "mw": 292.21 }, { "smiles": "C[C@@](C1=CC=C(C=C1)Cl)(C(=O)OC(C)(C)C)N", "cid": 47840, "name": "Compound_47840", "mw": 255.74 }, { "smiles": "CC(C)(C)OC(=O)C(C)(C1=CC(=CC=C1)Cl)[NH3+].[Cl-]", "cid": 47841, "name": "Compound_47841", "mw": 292.21 }, { "smiles": "CC(C)(C)OC(=O)C(C)(C1=CC(=CC=C1)Cl)N", "cid": 47842, "name": "Compound_47842", "mw": 255.74 }, { "smiles": "CC1=CC=C(C=C1)CC(C)(C)OC(=O)C(C)[NH3+].[Br-]", "cid": 47843, "name": "Compound_47843", "mw": 316.24 }, { "smiles": "CC1=CC=C(C=C1)CC(C)(C)OC(=O)C(C)N", "cid": 47844, "name": "Compound_47844", "mw": 235.33 }, { "smiles": "CCC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C", "cid": 47845, "name": "Compound_47845", "mw": 250.3 }, { "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCN3CCCC3)OC)OC=C2)OC.CS(=O)(=O)O", "cid": 47853, "name": "Compound_47853", "mw": 444.51 }, { "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCN3CCCC3)OC)OC=C2)OC", "cid": 47854, "name": "Compound_47854", "mw": 348.4 }, { "smiles": "CCN(CC)CCOC1=C(C2=C(C=CO2)C(=C1NC(=O)C)OC)OC.CS(=O)(=O)O", "cid": 47855, "name": "Compound_47855", "mw": 446.52 }, { "smiles": "CCN(CC)CCOC1=C(C2=C(C=CO2)C(=C1NC(=O)C)OC)OC", "cid": 47856, "name": "Compound_47856", "mw": 350.42 }, { "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCCN3CCCCC3)OC)OC=C2)OC.CS(=O)(=O)O", "cid": 47857, "name": "Compound_47857", "mw": 472.56 }, { "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCCN3CCCCC3)OC)OC=C2)OC", "cid": 47858, "name": "Compound_47858", "mw": 376.45 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCC3CCCC[NH2+]3)[NH3+].[Cl-].[Cl-]", "cid": 47859, "name": "Compound_47859", "mw": 393.31 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCC3CCCCN3)N", "cid": 47860, "name": "Compound_47860", "mw": 320.39 }, { "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCN3CCCCC3)OC)OC=C2)OC.Cl", "cid": 47861, "name": "Compound_47861", "mw": 398.89 }, { "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCN3CCCCC3)OC)OC=C2)OC", "cid": 47862, "name": "Compound_47862", "mw": 362.43 }, { "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCN3CCN(CC3)C)OC)OC=C2)OC.Cl.Cl", "cid": 47863, "name": "Compound_47863", "mw": 450.36 }, { "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCN3CCN(CC3)C)OC)OC=C2)OC", "cid": 47864, "name": "Compound_47864", "mw": 377.44 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@H]([C@@H]([C@@H]6[C@H]5O6)O)O)C=C2", "cid": 47865, "name": "Compound_47865", "mw": 302.33 }, { "smiles": "C1CC1NC2=NC(=NC(=N2)N)N", "cid": 47866, "name": "Compound_47866", "mw": 166.19 }, { "smiles": "CCN(CC)CC1CC2(CC(OC2=O)C)C(=O)O1", "cid": 47867, "name": "Compound_47867", "mw": 255.31 }, { "smiles": "CC1CC2(CC(OC2=O)CN3CCOCC3)C(=O)O1.CC1CC2(CC(OC2=O)CN3CCOCC3)C(=O)O1.O", "cid": 47868, "name": "Compound_47868", "mw": 556.61 }, { "smiles": "CC1CC2(CC(OC2=O)CN3CCOCC3)C(=O)O1", "cid": 47869, "name": "Compound_47869", "mw": 269.3 }, { "smiles": "CC1CC2(CC(OC2=O)CN3CCCCC3)C(=O)O1", "cid": 47870, "name": "Compound_47870", "mw": 267.32 }, { "smiles": "CC1CC2(CC(OC2=O)CN3CCN(CC3)C)C(=O)O1", "cid": 47871, "name": "Compound_47871", "mw": 282.34 }, { "smiles": "CC1CC2(CC(OC2=O)CNC3=CC=CC=C3)C(=O)O1", "cid": 47872, "name": "Compound_47872", "mw": 275.3 }, { "smiles": "CC1CC2(CC(OC2=O)C[N+](C)(C)C)C(=O)O1.[Br-]", "cid": 47873, "name": "Compound_47873", "mw": 322.2 }, { "smiles": "CCCOC(=O)COC1=CC=CC(=C1)C(C)(C)C", "cid": 47875, "name": "Compound_47875", "mw": 250.34 }, { "smiles": "CC(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)O[C@@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "cid": 47876, "name": "Compound_47876", "mw": 419.91 }, { "smiles": "CCCCOC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl", "cid": 47877, "name": "Compound_47877", "mw": 332.27 }, { "smiles": "CCCCCCCCCCCOC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl", "cid": 47878, "name": "Compound_47878", "mw": 430.46 }, { "smiles": "CCCCCCCCCCCCOC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl", "cid": 47879, "name": "Compound_47879", "mw": 444.49 }, { "smiles": "CCCCCCCCCCCCCCOC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl", "cid": 47880, "name": "Compound_47880", "mw": 472.54 }, { "smiles": "CCCCCCCCCCCCCCCCOC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl", "cid": 47881, "name": "Compound_47881", "mw": 500.6 }, { "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl", "cid": 47882, "name": "Compound_47882", "mw": 528.65 }, { "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCN(C)C)OC)OC=C2)OC.O.Cl", "cid": 47883, "name": "Compound_47883", "mw": 376.84 }, { "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCN(C)C)OC)OC=C2)OC", "cid": 47884, "name": "Compound_47884", "mw": 322.36 }, { "smiles": "CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C=C(C=C3)O", "cid": 47885, "name": "Compound_47885", "mw": 272.35 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC5=C(C4=C3)[C@@H]([C@H](C=C5)O)O", "cid": 47886, "name": "Compound_47886", "mw": 312.37 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC5=C(C4=C3)C=C[C@H]([C@@H]5O)O", "cid": 47887, "name": "Compound_47887", "mw": 312.37 }, { "smiles": "CCCCCCCCCCOC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl", "cid": 47888, "name": "Compound_47888", "mw": 416.43 }, { "smiles": "C1=C(C(=C(C(=N1)C(=O)O)Cl)N)Cl", "cid": 47889, "name": "Compound_47889", "mw": 207.02 }, { "smiles": "C1CC2CC1C3C2C4C5C3C6C4C6C5", "cid": 47890, "name": "Compound_47890", "mw": 186.3 }, { "smiles": "CCCCCCC[N+]1=CC=CC(=C1)C=NO.[I-]", "cid": 47891, "name": "Compound_47891", "mw": 348.23 }, { "smiles": "C1CC1C=NO", "cid": 47893, "name": "Compound_47893", "mw": 85.11 }, { "smiles": "CCCCC1=CC=C(C=C1)NC(=O)CN(CC(=O)O)CC(=O)O", "cid": 47894, "name": "Compound_47894", "mw": 322.36 }, { "smiles": "CC(C)C1=CC=C(C=C1)NC(=O)CN(CC(=O)O)CC(=O)O", "cid": 47895, "name": "Compound_47895", "mw": 308.33 }, { "smiles": "CN(C)CCN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CSC(=N4)N)SC2)C(=O)O.Cl.Cl", "cid": 47896, "name": "Compound_47896", "mw": 598.56 }, { "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Cu+2]", "cid": 47897, "name": "Compound_47897", "mw": 391.84 }, { "smiles": "CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F", "cid": 47898, "name": "Compound_47898", "mw": 323.31 }, { "smiles": "C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)SC4=NNN=N4", "cid": 47899, "name": "Compound_47899", "mw": 293.35 }, { "smiles": "C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)SCC4=NNN=N4", "cid": 47900, "name": "Compound_47900", "mw": 307.38 }, { "smiles": "C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2C(=O)C4=CC=C(C=C4)Cl)SCC5=NNN=N5", "cid": 47901, "name": "Compound_47901", "mw": 445.94 }, { "smiles": "C1=CC=C(C=C1)C2=C(C3=C(N2)C=CC(=C3)Cl)SCC4N=NN=N4", "cid": 47902, "name": "Compound_47902", "mw": 341.83 }, { "smiles": "C1=CC=C(C=C1)C2=C(C3=C(N2)C=C(C=C3)Cl)SCC4N=NN=N4", "cid": 47903, "name": "Compound_47903", "mw": 341.83 }, { "smiles": "COC1=CC2=C(C=C1)C(=C(N2)C3=CC=CC=C3)SCC4=NNN=N4", "cid": 47904, "name": "Compound_47904", "mw": 337.41 }, { "smiles": "COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)SCC4=NNN=N4", "cid": 47905, "name": "Compound_47905", "mw": 337.41 }, { "smiles": "CC1=CC(=C(C=C1)C2=C(C3=CC=CC=C3N2)SCC4=NNN=N4)C", "cid": 47906, "name": "Compound_47906", "mw": 335.44 }, { "smiles": "COC1=CC=C(C=C1)C2=C(C3=C(N2)C=CC(=C3)OC)SCC4=NNN=N4", "cid": 47907, "name": "Compound_47907", "mw": 367.43 }, { "smiles": "CC(C1=NNN=N1)SC2=C(NC3=CC=CC=C32)C4=CC=CC=C4", "cid": 47908, "name": "Compound_47908", "mw": 321.41 }, { "smiles": "CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C.Cl", "cid": 47909, "name": "Compound_47909", "mw": 350.87 }, { "smiles": "C1CCN[C@H](C1)[C@@H](C2=CC(=NC(=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F)O.OP(=O)(O)O", "cid": 47910, "name": "Compound_47910", "mw": 502.35 }, { "smiles": "C1CC(=NO)C2C1C2", "cid": 47912, "name": "Compound_47912", "mw": 111.14 }, { "smiles": "C1C2CC3(CC1CC(C2)(C3)Cl)C(=NO)CO", "cid": 47913, "name": "Compound_47913", "mw": 243.73 }, { "smiles": "C1C2CC3(CC1CC(C2)(C3)Br)C(=NO)CO", "cid": 47914, "name": "Compound_47914", "mw": 288.19 }, { "smiles": "C1CC(=NO)C2CCC(=NO)C1C2", "cid": 47915, "name": "Compound_47915", "mw": 182.22 }, { "smiles": "C1C2CC3CC1C(=NO)C(C2)C3=NO", "cid": 47916, "name": "Compound_47916", "mw": 194.23 }, { "smiles": "C1C2CC3CC(C2=NO)CC1C3=NO", "cid": 47917, "name": "Compound_47917", "mw": 194.23 }, { "smiles": "C1C2CC3(CC1CC(C2)(C3)N=O)N=O", "cid": 47918, "name": "Compound_47918", "mw": 194.23 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OCCN(C)N=O", "cid": 47919, "name": "Compound_47919", "mw": 258.3 }, { "smiles": "C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2C(=O)C4=CC=C(C=C4)Cl)SC5=NNN=N5", "cid": 47920, "name": "Compound_47920", "mw": 431.91 }, { "smiles": "COC1=CC2=C(C=C1)NC(=C2SCC3=NNN=N3)C4=CC=CC=C4", "cid": 47921, "name": "Compound_47921", "mw": 337.41 }, { "smiles": "CC(=CCCC(=CC1OCCO1)C)C", "cid": 47922, "name": "Compound_47922", "mw": 196.29 }, { "smiles": "CC1C[C@@H]2[C@H](C([C@]3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)N(C1)C=O", "cid": 47924, "name": "Compound_47924", "mw": 453.62 }, { "smiles": "C[C@@H]1C(C2(C3([C@@H](O1)O[C@@H]4C[C@H]5CCC6C([C@]5(C[C@H]4O3)C)CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)N=CCS2)O", "cid": 47925, "name": "Compound_47925", "mw": 589.75 }, { "smiles": "C[C@@H]1C(C(=O)C2([C@@H](O1)O[C@@H]3C[C@]4([C@@H](CCC5C4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C[C@H]3O2)C)O)O", "cid": 47926, "name": "Compound_47926", "mw": 532.63 }, { "smiles": "C[C@@H]1C(C(C2([C@@H](O1)O[C@@H]3C[C@]4([C@@H](CCC5C4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C[C@H]3O2)C)O)O)O", "cid": 47927, "name": "Compound_47927", "mw": 534.65 }, { "smiles": "C1=CC(=C(C=C1N)N)OCCO.Cl.Cl", "cid": 47932, "name": "Compound_47932", "mw": 241.12 }, { "smiles": "C1=CC(=C(C=C1N)N)OCCO", "cid": 47933, "name": "Compound_47933", "mw": 168.2 }, { "smiles": "CC[N+](C)(C)CCNC(=O)C.[I-]", "cid": 47934, "name": "Compound_47934", "mw": 286.16 }, { "smiles": "CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O", "cid": 47936, "name": "Compound_47936", "mw": 410.51 }, { "smiles": "CCOC(=O)C(C)OC1=CC=CC(=C1)OC2=NC3=C(S2)C=C(C=C3)Cl", "cid": 47937, "name": "Compound_47937", "mw": 377.85 }, { "smiles": "CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl", "cid": 47938, "name": "Compound_47938", "mw": 361.78 }, { "smiles": "CC(C)C(C(CC(C)CCC(=O)C1=COC=C1)O)O", "cid": 47945, "name": "Compound_47945", "mw": 268.35 }, { "smiles": "CC(=O)[Se]C1=CC=CC=C1C(=O)O", "cid": 47946, "name": "Compound_47946", "mw": 243.12 }, { "smiles": "C[N+](C)(C)CC1=CC=C(O1)CO.[I-]", "cid": 47947, "name": "Compound_47947", "mw": 297.14 }, { "smiles": "C[N+](C)(C)CC1=CC=C(O1)CCl.[I-]", "cid": 47949, "name": "Compound_47949", "mw": 315.58 }, { "smiles": "C1=CC(=C(C=C1[Hg]C2=CC(=C(C=C2)O)[N+](=O)[O-])[N+](=O)[O-])O", "cid": 47951, "name": "Compound_47951", "mw": 476.79 }, { "smiles": "CC1=CC=C(C=C1)C23CC2CNC3.Cl", "cid": 47952, "name": "Compound_47952", "mw": 209.72 }, { "smiles": "CC1=CC=C(C=C1)C23CC2CNC3", "cid": 47953, "name": "Compound_47953", "mw": 173.26 }, { "smiles": "CC1=CC2=C(C3=CC=CC=C3C(=C2C=C1C)C)C", "cid": 47954, "name": "Compound_47954", "mw": 234.34 }, { "smiles": "CCC(CO)C(C)O", "cid": 47955, "name": "Compound_47955", "mw": 118.18 }, { "smiles": "COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)NC4C(C(C(C(O4)CO)O)O)O)OC)OC", "cid": 47956, "name": "Compound_47956", "mw": 535.62 }, { "smiles": "CC(=O)OCC1C(C(C(C(O1)NC2CCC3=CC(=C(C(=C3C4=CC=C(C(=O)C=C24)SC)OC)OC)OC)OC(=O)C)OC(=O)C)OC(=O)C", "cid": 47957, "name": "Compound_47957", "mw": 703.76 }, { "smiles": "C(C(C(=O)O)NC(=O)CP(=O)([O-])[O-])C(=O)O.[Na+].[Na+]", "cid": 47958, "name": "Compound_47958", "mw": 299.08 }, { "smiles": "CCC1NC(=O)C2=CC=CC=C2O1", "cid": 47959, "name": "Compound_47959", "mw": 177.2 }, { "smiles": "CC1CCCC([NH+]1CCCOC(=O)C2=CC=CC=C2O)C.[Cl-]", "cid": 47960, "name": "Compound_47960", "mw": 327.85 }, { "smiles": "CC1CCCC(N1CCCOC(=O)C2=CC=CC=C2O)C", "cid": 47961, "name": "Compound_47961", "mw": 291.39 }, { "smiles": "CC1CCCC([NH+]1CCCOC(=O)C2=CC=CC=C2S)C.[Cl-]", "cid": 47962, "name": "Compound_47962", "mw": 343.92 }, { "smiles": "CC1CCCC(N1CCCOC(=O)C2=CC=CC=C2S)C", "cid": 47963, "name": "Compound_47963", "mw": 307.46 }, { "smiles": "CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O.O", "cid": 47964, "name": "Compound_47964", "mw": 381.41 }, { "smiles": "CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O", "cid": 47965, "name": "Compound_47965", "mw": 363.4 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2C(C3=CC=C(C=C3)Cl)C4=C(C=CC5=CC=CC=C54)O)O", "cid": 47966, "name": "Compound_47966", "mw": 410.9 }, { "smiles": "C1COCCN1CC(=O)C=CC2=CC3=C(C=C2)OCO3", "cid": 47967, "name": "Compound_47967", "mw": 275.3 }, { "smiles": "CC(=CCCC(C=CC1=CC2=C(C=C1)OCO2)O)C", "cid": 47970, "name": "Compound_47970", "mw": 260.33 }, { "smiles": "C1COCCN1CC(C=CC2=CC3=C(C=C2)OCO3)O", "cid": 47971, "name": "Compound_47971", "mw": 277.32 }, { "smiles": "C1=CC=C(C=C1)SC2=C(C=CC(=C2)NC(=O)CCl)NC(=O)CCl", "cid": 47972, "name": "Compound_47972", "mw": 369.27 }, { "smiles": "BC#N.C1=CC=NC=C1", "cid": 47973, "name": "Compound_47973", "mw": 117.95 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)O.C1=CC(=CN=C1)C(=O)N", "cid": 47974, "name": "Compound_47974", "mw": 260.25 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C2=CC=C3N2CCC3C(=O)O", "cid": 47975, "name": "Compound_47975", "mw": 285.3 }, { "smiles": "C1=CC(=CC=C1C2=CC3=C(O2)C=CC(=C3)C(=N)N)N", "cid": 47976, "name": "Compound_47976", "mw": 251.29 }, { "smiles": "C1=CC2=C(C=C1C(=N)N)NC(=N2)C=CC3=NC4=C(N3)C=C(C=C4)C(=N)N", "cid": 47977, "name": "Compound_47977", "mw": 344.38 }, { "smiles": "C1=CC2=C(C=C1C(=N)N)C=C(O2)CCC3=CC4=C(O3)C=CC(=C4)C(=N)N", "cid": 47978, "name": "Compound_47978", "mw": 346.39 }, { "smiles": "COC1=CC(=CC(=C1OC)C(=O)NCC2CCCN2CC=C)S(=O)(=O)N", "cid": 47979, "name": "Compound_47979", "mw": 383.47 }, { "smiles": "C1=C(C(=NC(=C1Cl)Cl)SP(=O)(O)O)Cl", "cid": 47980, "name": "Compound_47980", "mw": 294.48 }, { "smiles": "CC(C)N(CCON=C1CCCCCC1=CC2=CC=CC=C2)C(C)C", "cid": 47982, "name": "Compound_47982", "mw": 342.53 }, { "smiles": "CC[NH+](CC)CC(=O)C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)C(=O)C[NH+](CC)CC.[Cl-].[Cl-]", "cid": 47983, "name": "Compound_47983", "mw": 465.47 }, { "smiles": "CCN(CC)CC(=O)C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)C(=O)CN(CC)CC", "cid": 47984, "name": "Compound_47984", "mw": 392.54 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4OCCOC5=CC=CC=C5[NH2+]C6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", "cid": 47985, "name": "Compound_47985", "mw": 671.63 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4OCCOC5=CC=CC=C5NC6=C7C=CC=CC7=NC8=CC=CC=C86", "cid": 47986, "name": "Compound_47986", "mw": 598.71 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4OCCCOC5=CC=CC=C5[NH2+]C6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", "cid": 47987, "name": "Compound_47987", "mw": 685.66 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4OCCCOC5=CC=CC=C5NC6=C7C=CC=CC7=NC8=CC=CC=C86", "cid": 47988, "name": "Compound_47988", "mw": 612.73 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4OCCCCOC5=CC=CC=C5[NH2+]C6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", "cid": 47989, "name": "Compound_47989", "mw": 699.68 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4OCCCCOC5=CC=CC=C5NC6=C7C=CC=CC7=NC8=CC=CC=C86", "cid": 47990, "name": "Compound_47990", "mw": 626.76 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4OCCCCCOC5=CC=CC=C5[NH2+]C6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", "cid": 47991, "name": "Compound_47991", "mw": 713.71 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4OCCCCCOC5=CC=CC=C5NC6=C7C=CC=CC7=NC8=CC=CC=C86", "cid": 47992, "name": "Compound_47992", "mw": 640.79 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4OCCCCCCOC5=CC=CC=C5[NH2+]C6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", "cid": 47993, "name": "Compound_47993", "mw": 727.74 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4OCCCCCCOC5=CC=CC=C5NC6=C7C=CC=CC7=NC8=CC=CC=C86", "cid": 47994, "name": "Compound_47994", "mw": 654.81 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4OCCCCCCCOC5=CC=CC=C5[NH2+]C6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", "cid": 47995, "name": "Compound_47995", "mw": 741.76 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4OCCCCCCCOC5=CC=CC=C5NC6=C7C=CC=CC7=NC8=CC=CC=C86", "cid": 47996, "name": "Compound_47996", "mw": 668.84 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4OCCCCCCCCOC5=CC=CC=C5[NH2+]C6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", "cid": 47997, "name": "Compound_47997", "mw": 755.79 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4OCCCCCCCCOC5=CC=CC=C5NC6=C7C=CC=CC7=NC8=CC=CC=C86", "cid": 47998, "name": "Compound_47998", "mw": 682.87 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4OCCCCCCCCCOC5=CC=CC=C5[NH2+]C6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", "cid": 47999, "name": "Compound_47999", "mw": 769.82 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4OCCCCCCCCCOC5=CC=CC=C5NC6=C7C=CC=CC7=NC8=CC=CC=C86", "cid": 48000, "name": "Compound_48000", "mw": 696.9 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4OCCCCCCCCCCOC5=CC=CC=C5[NH2+]C6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", "cid": 48001, "name": "Compound_48001", "mw": 783.84 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4OCCCCCCCCCCOC5=CC=CC=C5NC6=C7C=CC=CC7=NC8=CC=CC=C86", "cid": 48002, "name": "Compound_48002", "mw": 710.92 }, { "smiles": "CS(=O)(=O)NC1=CC(=C(C=C1)OCCCCOC2=C(C=C(C=C2)NS(=O)(=O)C)[NH2+]C3=C4C=CC=C(C4=NC5=CC=CC=C53)C(=O)N)[NH2+]C6=C7C=CC=C(C7=NC8=CC=CC=C86)C(=O)N.[Cl-].[Cl-]", "cid": 48003, "name": "Compound_48003", "mw": 971.95 }, { "smiles": "CS(=O)(=O)NC1=CC(=C(C=C1)OCCCCOC2=C(C=C(C=C2)NS(=O)(=O)C)NC3=C4C=CC=C(C4=NC5=CC=CC=C53)C(=O)N)NC6=C7C=CC=C(C7=NC8=CC=CC=C86)C(=O)N", "cid": 48004, "name": "Compound_48004", "mw": 899.02 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=N2)[NH2+]CCCCOC3=CC=CC=C3[NH2+]C4=C5C=CC=CC5=NC6=CC=CC=C64.[Cl-].[Cl-]", "cid": 48005, "name": "Compound_48005", "mw": 557.53 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=N2)NCCCCOC3=CC=CC=C3NC4=C5C=CC=CC5=NC6=CC=CC=C64", "cid": 48006, "name": "Compound_48006", "mw": 484.6 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=N2)[NH2+]CCCCCOC3=CC=CC=C3[NH2+]C4=C5C=CC=CC5=NC6=CC=CC=C64.[Cl-].[Cl-]", "cid": 48007, "name": "Compound_48007", "mw": 571.55 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=N2)NCCCCCOC3=CC=CC=C3NC4=C5C=CC=CC5=NC6=CC=CC=C64", "cid": 48008, "name": "Compound_48008", "mw": 498.63 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=N2)[NH2+]CCCCCCOC3=CC=CC=C3[NH2+]C4=C5C=CC=CC5=NC6=CC=CC=C64.[Cl-].[Cl-]", "cid": 48009, "name": "Compound_48009", "mw": 585.58 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=N2)NCCCCCCOC3=CC=CC=C3NC4=C5C=CC=CC5=NC6=CC=CC=C64", "cid": 48010, "name": "Compound_48010", "mw": 512.66 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=N2)[NH2+]CCCCCCCOC3=CC=CC=C3[NH2+]C4=C5C=CC=CC5=NC6=CC=CC=C64.[Cl-].[Cl-]", "cid": 48011, "name": "Compound_48011", "mw": 599.61 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=N2)NCCCCCCCOC3=CC=CC=C3NC4=C5C=CC=CC5=NC6=CC=CC=C64", "cid": 48012, "name": "Compound_48012", "mw": 526.68 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=N2)[NH2+]CCCCCCCCOC3=CC=CC=C3[NH2+]C4=C5C=CC=CC5=NC6=CC=CC=C64.[Cl-].[Cl-]", "cid": 48013, "name": "Compound_48013", "mw": 613.63 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=N2)NCCCCCCCCOC3=CC=CC=C3NC4=C5C=CC=CC5=NC6=CC=CC=C64", "cid": 48014, "name": "Compound_48014", "mw": 540.71 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=N2)[NH2+]CCCCS(=O)(=O)NC3=CC=C(C=C3)[NH2+]C4=C5C=CC=CC5=NC6=CC=CC=C64.[Br-].[Br-]", "cid": 48015, "name": "Compound_48015", "mw": 709.51 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=N2)NCCCCS(=O)(=O)NC3=CC=C(C=C3)NC4=C5C=CC=CC5=NC6=CC=CC=C64", "cid": 48016, "name": "Compound_48016", "mw": 547.68 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=N2)[NH2+]CCCCCCS(=O)(=O)NC3=CC=C(C=C3)[NH2+]C4=C5C=CC=CC5=NC6=CC=CC=C64.[Br-].[Br-]", "cid": 48017, "name": "Compound_48017", "mw": 737.56 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=N2)NCCCCCCS(=O)(=O)NC3=CC=C(C=C3)NC4=C5C=CC=CC5=NC6=CC=CC=C64", "cid": 48018, "name": "Compound_48018", "mw": 575.74 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]CCCCS(=O)(=O)NC4=CC=C(C=C4)[NH2+]C5=C6C=CC=CC6=NC7=CC=CC=C75.[Cl-].[Cl-]", "cid": 48019, "name": "Compound_48019", "mw": 670.67 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCS(=O)(=O)NC4=CC=C(C=C4)NC5=C6C=CC=CC6=NC7=CC=CC=C75", "cid": 48020, "name": "Compound_48020", "mw": 597.74 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]CCCCCCS(=O)(=O)NC4=CC=C(C=C4)[NH2+]C5=C6C=CC=CC6=NC7=CC=CC=C75.[Cl-].[Cl-]", "cid": 48021, "name": "Compound_48021", "mw": 698.72 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCCS(=O)(=O)NC4=CC=C(C=C4)NC5=C6C=CC=CC6=NC7=CC=CC=C75", "cid": 48022, "name": "Compound_48022", "mw": 625.8 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)NC4=CC=C(C=C4)NS(=O)(=O)CCCCS(=O)(=O)NC5=CC=C(C=C5)NC6=C7C=CC=CC7=[NH+]C8=CC=CC=C86.[Cl-].[Cl-]", "cid": 48023, "name": "Compound_48023", "mw": 825.84 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)NS(=O)(=O)CCCCS(=O)(=O)NC5=CC=C(C=C5)NC6=C7C=CC=CC7=NC8=CC=CC=C86", "cid": 48024, "name": "Compound_48024", "mw": 752.92 }, { "smiles": "COC1=C(C=CC(=C1)NS(=O)(=O)CCCCS(=O)(=O)NC2=CC(=C(C=C2)NC3=C4C=CC=CC4=NC5=CC=CC=C53)OC)NC6=C7C=CC=CC7=NC8=CC=CC=C86", "cid": 48025, "name": "Compound_48025", "mw": 812.97 }, { "smiles": "C1CCN(CC1)CCNC2=C(S(=O)(=O)C3=CC=CC=C32)Cl", "cid": 48026, "name": "Compound_48026", "mw": 326.85 }, { "smiles": "CCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2C1(CC(C3C2[C@@H](CC4=CC(=O)C=CC34C)Cl)O)C)C)OC(=O)CC", "cid": 48027, "name": "Compound_48027", "mw": 521.05 }, { "smiles": "CC[N+](C)(CC)CCS.[I-]", "cid": 48028, "name": "Compound_48028", "mw": 275.2 }, { "smiles": "COC1=C(C=CC(=C1)[NH2+]S(=O)(=O)CCCCCCS(=O)(=O)[NH2+]C2=CC(=C(C=C2)NC3=C4C=CC=CC4=NC5=CC=CC=C53)OC)NC6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", "cid": 48030, "name": "Compound_48030", "mw": 913.95 }, { "smiles": "COC1=C(C=CC(=C1)NS(=O)(=O)CCCCCCS(=O)(=O)NC2=CC(=C(C=C2)NC3=C4C=CC=CC4=NC5=CC=CC=C53)OC)NC6=C7C=CC=CC7=NC8=CC=CC=C86", "cid": 48031, "name": "Compound_48031", "mw": 841.03 }, { "smiles": "CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)OC)Cl", "cid": 48032, "name": "Compound_48032", "mw": 399.97 }, { "smiles": "CC(CN1CCCCC1)C2=CC=CC=C2NC(=O)C3=CC=C(C=C3)OC", "cid": 48033, "name": "Compound_48033", "mw": 352.48 }, { "smiles": "C1CC2=C(C=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4", "cid": 48034, "name": "Compound_48034", "mw": 254.33 }, { "smiles": "C1=CC2=C3C(=C1)C4=C([C@H]([C@@H](C=C4)O)O)C5=CC=CC(=C53)C=C2", "cid": 48035, "name": "Compound_48035", "mw": 286.33 }, { "smiles": "CC(C(C1=CC=CC=C1)O)NCC=C(C2=CSC=C2)C3=CSC=C3", "cid": 48037, "name": "Compound_48037", "mw": 355.53 }, { "smiles": "CCCCCCCNCC", "cid": 48038, "name": "Compound_48038", "mw": 143.27 }, { "smiles": "C1=CC(=C(C2=C1C3=C(C=CC(=C3O2)Cl)Cl)Cl)Cl", "cid": 48039, "name": "Compound_48039", "mw": 305.97 }, { "smiles": "CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)OC.Cl", "cid": 48040, "name": "Compound_48040", "mw": 388.94 }, { "smiles": "CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)OC", "cid": 48041, "name": "Compound_48041", "mw": 352.48 }, { "smiles": "COC1=C(C=CC(=C1)NS(=O)(=O)CCCCS(=O)(=O)NC2=CC(=C(C=C2)[NH2+]C3=CC=NC4=CC=CC=C43)OC)[NH2+]C5=CC=NC6=CC=CC=C65.[Cl-].[Cl-]", "cid": 48042, "name": "Compound_48042", "mw": 785.78 }, { "smiles": "COC1=C(C=CC(=C1)NS(=O)(=O)CCCCS(=O)(=O)NC2=CC(=C(C=C2)NC3=CC=NC4=CC=CC=C43)OC)NC5=CC=NC6=CC=CC=C65", "cid": 48043, "name": "Compound_48043", "mw": 712.85 }, { "smiles": "CCOC(=O)C=CS(=O)(=O)C1=CC=C(C=C1)Cl", "cid": 48044, "name": "Compound_48044", "mw": 274.73 }, { "smiles": "CC(C)C1(OCCO1)OC", "cid": 48045, "name": "Compound_48045", "mw": 146.19 }, { "smiles": "CC1=C(C(CCC1)(C)C)CCC(C)[N+](C)(C)CCCCC[N+](C)(C)C(C)CCC2=C(CCCC2(C)C)C.[Br-].[Br-]", "cid": 48046, "name": "Compound_48046", "mw": 676.75 }, { "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", "cid": 48048, "name": "Compound_48048", "mw": 680.78 }, { "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CC2=CC=C(C=C2)C[N+](C)(C)C(C)CCC3C(CCCC3(C)C)C)(C)C.[Br-].[Br-]", "cid": 48050, "name": "Compound_48050", "mw": 714.8 }, { "smiles": "C[N+](C)(C)CCN1C2=CC=CC=C2SC3=C1N=CC=C3.[I-]", "cid": 48052, "name": "Compound_48052", "mw": 413.33 }, { "smiles": "C[N+](C)(C)CCN1C2=CC=CC=C2SC3=C1N=CC=C3.COS(=O)(=O)[O-]", "cid": 48054, "name": "Compound_48054", "mw": 397.52 }, { "smiles": "CC(C[N+](C)(C)C)N1C2=CC=CC=C2SC3=C1N=CC=C3.C1=CC=C(C=C1)S(=O)(=O)[O-]", "cid": 48055, "name": "Compound_48055", "mw": 457.62 }, { "smiles": "CC(C[N+](C)(C)C)N1C2=CC=CC=C2SC3=C1N=CC=C3.[Br-]", "cid": 48057, "name": "Compound_48057", "mw": 380.36 }, { "smiles": "CC(C[N+](C)(C)C)N1C2=CC=CC=C2SC3=C1N=CC=C3.COS(=O)(=O)[O-]", "cid": 48058, "name": "Compound_48058", "mw": 411.55 }, { "smiles": "C[N+](C)(C)CCCN1C2=CC=CC=C2SC3=C1N=CC=C3.COS(=O)(=O)[O-]", "cid": 48059, "name": "Compound_48059", "mw": 411.55 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C[N+](C)(C)C)N1C2=CC=CC=C2SC3=C1N=CC=C3", "cid": 48061, "name": "Compound_48061", "mw": 471.65 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+](C)(C)CCCN1C2=CC=CC=C2SC3=C1N=CC=C3", "cid": 48062, "name": "Compound_48062", "mw": 471.65 }, { "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCCCCCCCCCCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", "cid": 48063, "name": "Compound_48063", "mw": 807.03 }, { "smiles": "C[N+](C)(C)C.C(C(=O)[O-])F.[Na+].[Cl-]", "cid": 48065, "name": "Compound_48065", "mw": 209.62 }, { "smiles": "CC1=C(C(CCC1)(C)C)CCC(C)C[N+](C)(C)CCCC[N+](C)(C)CC(C)CCC2=C(CCCC2(C)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]", "cid": 48066, "name": "Compound_48066", "mw": 873.36 }, { "smiles": "CC1=C(C(CCC1)(C)C)CCC(C)[N+](C)(C)CCCC[N+](C)(C)C(C)CCC2=C(CCCC2(C)C)C.[Br-].[Br-]", "cid": 48068, "name": "Compound_48068", "mw": 662.72 }, { "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Cl-].[Cl-]", "cid": 48070, "name": "Compound_48070", "mw": 577.85 }, { "smiles": "CC[N+](C)(CC)CCSCC[N+](C)(CC)CC.[Cl-].[Cl-]", "cid": 48072, "name": "Compound_48072", "mw": 333.41 }, { "smiles": "CC1=C(C(CCC1)(C)C)CCC(C)[N+](C)(C)CCC[N+](C)(C)C(C)CCC2=C(CCCC2(C)C)C.[Br-].[Br-]", "cid": 48073, "name": "Compound_48073", "mw": 648.7 }, { "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", "cid": 48075, "name": "Compound_48075", "mw": 652.73 }, { "smiles": "C1COCC[NH+]1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)Cl.[Cl-]", "cid": 48077, "name": "Compound_48077", "mw": 396.31 }, { "smiles": "C1COCCN1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)Cl", "cid": 48078, "name": "Compound_48078", "mw": 359.85 }, { "smiles": "C1CCC(CC1)C(C(=O)O)NC(=O)N(CCCl)N=O", "cid": 48079, "name": "Compound_48079", "mw": 291.74 }, { "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC=C(C=C2)OC3=CC=CC=C3", "cid": 48080, "name": "Compound_48080", "mw": 419.91 }, { "smiles": "CC(C)(C[NH+]1CCOCC1)COC(=O)C(C2CCCCC2)C3=CC=CC=C3.[Cl-]", "cid": 48081, "name": "Compound_48081", "mw": 410.0 }, { "smiles": "CC(C)(CN1CCOCC1)COC(=O)C(C2CCCCC2)C3=CC=CC=C3", "cid": 48082, "name": "Compound_48082", "mw": 373.54 }, { "smiles": "C1CCC(CC1)C(C2=CC=CC=C2)C(=O)OCC[NH+]3CCOCC3.[Cl-]", "cid": 48083, "name": "Compound_48083", "mw": 367.92 }, { "smiles": "C1CCC(CC1)C(C2=CC=CC=C2)C(=O)OCCN3CCOCC3", "cid": 48084, "name": "Compound_48084", "mw": 331.46 }, { "smiles": "CC(C)(C[NH+]1CCOCC1)COC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 48085, "name": "Compound_48085", "mw": 403.95 }, { "smiles": "CC(C)(CN1CCOCC1)COC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 48086, "name": "Compound_48086", "mw": 367.49 }, { "smiles": "CC(=O)N(CCC1=CC=CC=C1)CCOC2=CC=CC=C2", "cid": 48087, "name": "Compound_48087", "mw": 283.37 }, { "smiles": "CC(=O)OC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH+]3CCOCC3.[Cl-]", "cid": 48088, "name": "Compound_48088", "mw": 419.91 }, { "smiles": "CC(=O)OC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3", "cid": 48089, "name": "Compound_48089", "mw": 383.44 }, { "smiles": "CC[NH+](CC)CC(C)(C)COC(=O)C(CC=C)C1CCCCC1.[Cl-]", "cid": 48090, "name": "Compound_48090", "mw": 359.98 }, { "smiles": "CCN(CC)CC(C)(C)COC(=O)C(CC=C)C1CCCCC1", "cid": 48091, "name": "Compound_48091", "mw": 323.52 }, { "smiles": "CCN(CC)CC(C)(C)COC(=O)C(CC(=C)Br)C1=CC=CC=C1", "cid": 48092, "name": "Compound_48092", "mw": 396.37 }, { "smiles": "CCCCOC1=CC=C(C=C1)CC(=O)OCCC[NH+]2CCCCC2C.[Cl-]", "cid": 48093, "name": "Compound_48093", "mw": 383.96 }, { "smiles": "CCCCOC1=CC=C(C=C1)CC(=O)OCCCN2CCCCC2C", "cid": 48094, "name": "Compound_48094", "mw": 347.5 }, { "smiles": "C1CCC(CC1)C(C2=CC=CC=C2)C(=O)NCC[NH+]3CCOCC3.[Cl-]", "cid": 48095, "name": "Compound_48095", "mw": 366.93 }, { "smiles": "C1CCC(CC1)C(C2=CC=CC=C2)C(=O)NCCN3CCOCC3", "cid": 48096, "name": "Compound_48096", "mw": 330.47 }, { "smiles": "CCC(=NC(=O)C)C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 48097, "name": "Compound_48097", "mw": 378.52 }, { "smiles": "CCC(=NC(=O)C)C(CCN1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3.Cl", "cid": 48098, "name": "Compound_48098", "mw": 413.0 }, { "smiles": "CCC(=NC(=O)C)C(CCN1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 48099, "name": "Compound_48099", "mw": 376.54 }, { "smiles": "CCOCCN(CCC1=CC=CC=C1)C(=O)C", "cid": 48100, "name": "Compound_48100", "mw": 235.33 }, { "smiles": "CCN(CCCOC1=CC=CC=C1)C(=O)C", "cid": 48101, "name": "Compound_48101", "mw": 221.3 }, { "smiles": "CCN(C(C)C1=CC=CC=C1)C(=O)C", "cid": 48102, "name": "Compound_48102", "mw": 191.27 }, { "smiles": "C1CC[NH2+]C(C1)C2COC3(O2)CCCC(C3)Cl.[Cl-]", "cid": 48103, "name": "Compound_48103", "mw": 296.24 }, { "smiles": "C1CCNC(C1)C2COC3(O2)CCCC(C3)Cl", "cid": 48104, "name": "Compound_48104", "mw": 259.78 }, { "smiles": "C1CC[NH2+]C(C1)C2COC3(O2)CCC(CC3)Cl.[Cl-]", "cid": 48105, "name": "Compound_48105", "mw": 296.24 }, { "smiles": "C1CCNC(C1)C2COC3(O2)CCC(CC3)Cl", "cid": 48106, "name": "Compound_48106", "mw": 259.78 }, { "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCCCCCCCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", "cid": 48107, "name": "Compound_48107", "mw": 764.95 }, { "smiles": "CN(C)CC(C1=CC=CC=C1)OC(=O)C2=CC=C(C=C2)OC", "cid": 48109, "name": "Compound_48109", "mw": 299.37 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2OC.[Cl-]", "cid": 48110, "name": "Compound_48110", "mw": 327.85 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=CC=C2OC", "cid": 48111, "name": "Compound_48111", "mw": 291.39 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)OC.[Cl-]", "cid": 48112, "name": "Compound_48112", "mw": 327.85 }, { "smiles": "C1C2=CC=CC=C2C(C3=CC=CC=C31)C(=O)N", "cid": 48113, "name": "Compound_48113", "mw": 223.27 }, { "smiles": "CC1(C2=CC=CC=C2C(C3=CC=CC=C31)C(=O)N)C", "cid": 48114, "name": "Compound_48114", "mw": 251.33 }, { "smiles": "CCCC[NH+](CCCC)CCOC(=O)C1C2=CC=CC=C2CC3=CC=CC=C13.[Cl-]", "cid": 48115, "name": "Compound_48115", "mw": 416.01 }, { "smiles": "CCCCN(CCCC)CCOC(=O)C1C2=CC=CC=C2CC3=CC=CC=C13", "cid": 48116, "name": "Compound_48116", "mw": 379.54 }, { "smiles": "CC[NH+](CC)CCCOC(=O)C1C2=CC=CC=C2CC3=CC=CC=C13.[Cl-]", "cid": 48117, "name": "Compound_48117", "mw": 373.92 }, { "smiles": "CCN(CC)CCCOC(=O)C1C2=CC=CC=C2CC3=CC=CC=C13", "cid": 48118, "name": "Compound_48118", "mw": 337.46 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1(C2=CC=CC=C2CC3=CC=CC=C31)C.[Cl-]", "cid": 48119, "name": "Compound_48119", "mw": 373.92 }, { "smiles": "CCN(CC)CCOC(=O)C1(C2=CC=CC=C2CC3=CC=CC=C31)C", "cid": 48120, "name": "Compound_48120", "mw": 337.46 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1C2=CC=CC=C2C(C3=CC=CC=C13)C.[Cl-]", "cid": 48121, "name": "Compound_48121", "mw": 373.92 }, { "smiles": "CCN(CC)CCOC(=O)C1C2=CC=CC=C2C(C3=CC=CC=C13)C", "cid": 48122, "name": "Compound_48122", "mw": 337.46 }, { "smiles": "C1COCC[NH+]1CCOC(=O)C2C3=CC=CC=C3CC4=CC=CC=C24.[Cl-]", "cid": 48123, "name": "Compound_48123", "mw": 373.88 }, { "smiles": "C1COCCN1CCOC(=O)C2C3=CC=CC=C3CC4=CC=CC=C24", "cid": 48124, "name": "Compound_48124", "mw": 337.42 }, { "smiles": "CC1(CC(P(=O)(O1)N(C)C)(C)O)C", "cid": 48125, "name": "Compound_48125", "mw": 207.21 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)C#N", "cid": 48126, "name": "Compound_48126", "mw": 305.43 }, { "smiles": "C1CCN(C1)CC2=C(C=CC(=C2)C3=CC=CC=C3)O", "cid": 48127, "name": "Compound_48127", "mw": 253.35 }, { "smiles": "C1CCN(CC1)CC2=C(C=CC(=C2)C3=CC=CC=C3)O", "cid": 48128, "name": "Compound_48128", "mw": 267.37 }, { "smiles": "CCN(CC)CC1=C(C=CC(=C1)C2=CC=CC=C2)O", "cid": 48129, "name": "Compound_48129", "mw": 255.36 }, { "smiles": "C[NH+](C)CCOC(=O)N.[Cl-]", "cid": 48130, "name": "Compound_48130", "mw": 168.62 }, { "smiles": "CN(C)CCOC(=O)N", "cid": 48131, "name": "Compound_48131", "mw": 132.16 }, { "smiles": "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C(C(Br)(Br)Br)Br)C", "cid": 48132, "name": "Compound_48132", "mw": 665.01 }, { "smiles": "C1C(O1)C2=CC3=C(C=CC4=CC=CC=C43)C5=CC=CC=C52", "cid": 48133, "name": "Compound_48133", "mw": 270.33 }, { "smiles": "CC1=C2C=CC=CC2=C(C3=CC=CC=C13)C4CO4", "cid": 48134, "name": "Compound_48134", "mw": 234.3 }, { "smiles": "C1=CC=C(C=C1)CC[NH+](CCC2=CC=CC=C2)CCCl.[Cl-]", "cid": 48135, "name": "Compound_48135", "mw": 324.29 }, { "smiles": "C1=CC=C(C=C1)CCN(CCC2=CC=CC=C2)CCCl", "cid": 48136, "name": "Compound_48136", "mw": 287.83 }, { "smiles": "C1=CC=C(C=C1)CCC[NH+](CCCC2=CC=CC=C2)CCCl.[Cl-]", "cid": 48137, "name": "Compound_48137", "mw": 352.35 }, { "smiles": "C1=CC=C(C=C1)CCCN(CCCC2=CC=CC=C2)CCCl", "cid": 48138, "name": "Compound_48138", "mw": 315.89 }, { "smiles": "CC(=CCCC(=CCCC(=CCN(C)CC=C)C)C)C", "cid": 48139, "name": "Compound_48139", "mw": 275.48 }, { "smiles": "CC(=CCCC(=CCCC(=CCN(C)CC#CC1=CC=CC=C1)C)C)C", "cid": 48141, "name": "Compound_48141", "mw": 349.56 }, { "smiles": "CC[NH+](CC)CC[NH+]=C(C1=CC=C(C=C1)OC)N.[Cl-].[Cl-]", "cid": 48142, "name": "Compound_48142", "mw": 322.28 }, { "smiles": "CCN(CC)CCN=C(C1=CC=C(C=C1)OC)N", "cid": 48143, "name": "Compound_48143", "mw": 249.36 }, { "smiles": "CC(C)OC1=CC=C(C=C1)C(=[NH+]CC[NH+](C)C)N.[Cl-].[Cl-]", "cid": 48144, "name": "Compound_48144", "mw": 322.28 }, { "smiles": "CC(C)OC1=CC=C(C=C1)C(=NCCN(C)C)N", "cid": 48145, "name": "Compound_48145", "mw": 249.36 }, { "smiles": "COC1=CC(=CC(=C1O)O)C=NO", "cid": 48148, "name": "Compound_48148", "mw": 183.16 }, { "smiles": "CCCC1(C(=O)NC(=O)NC1=O)CC=C(C)C", "cid": 48149, "name": "Compound_48149", "mw": 238.29 }, { "smiles": "CCCC1(C(=O)NC(=O)NC1=O)C(=CCC)C", "cid": 48151, "name": "Compound_48151", "mw": 238.29 }, { "smiles": "CCCC(C)C1(C(=O)NC(=O)NC1=O)CSC", "cid": 48153, "name": "Compound_48153", "mw": 258.34 }, { "smiles": "CCCC1(C(=O)NC(=O)NC1=O)CC(C)CC", "cid": 48154, "name": "Compound_48154", "mw": 240.3 }, { "smiles": "CC(=CCC1(C(=O)NC(=O)NC1=O)C)C", "cid": 48156, "name": "Compound_48156", "mw": 210.23 }, { "smiles": "CCCC1(C(=O)NC(=O)N(C1=O)C)C(=CCC)C", "cid": 48157, "name": "Compound_48157", "mw": 252.31 }, { "smiles": "CCCCC=C(C)C1(C(=O)NC(=O)NC1=O)C", "cid": 48158, "name": "Compound_48158", "mw": 238.29 }, { "smiles": "CCCC=C(C)C1(C(=O)NC(=O)NC1=O)C", "cid": 48159, "name": "Compound_48159", "mw": 224.26 }, { "smiles": "CCCCC(C)C1(C(=O)NC(=O)NC1=O)C", "cid": 48160, "name": "Compound_48160", "mw": 226.28 }, { "smiles": "CC=C(C)C1(C(=O)NC(=O)NC1=O)C", "cid": 48161, "name": "Compound_48161", "mw": 196.21 }, { "smiles": "CCCCCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2", "cid": 48165, "name": "Compound_48165", "mw": 274.32 }, { "smiles": "C1=CC=C(C=C1)CCC2(C(=O)NC(=O)NC2=O)CCOC3=CC=CC=C3", "cid": 48167, "name": "Compound_48167", "mw": 352.39 }, { "smiles": "C1=CC=C(C=C1)CCC2(C(=O)NC(=O)NC2=O)CCCOC3=CC=CC=C3", "cid": 48169, "name": "Compound_48169", "mw": 366.42 }, { "smiles": "CCCC1(C(=O)NC(=O)NC1=O)CCC2=CC=CC=C2", "cid": 48171, "name": "Compound_48171", "mw": 274.32 }, { "smiles": "CCCC1(C(=O)NC(=O)NC1=O)C=CC", "cid": 48173, "name": "Compound_48173", "mw": 210.23 }, { "smiles": "C=CCC1(C(=O)NC(=O)N(C1=O)CC=C)CC=C", "cid": 48174, "name": "Compound_48174", "mw": 248.28 }, { "smiles": "CCC(=O)O[C@@]1([C@H](CC2C1(CC([C@]3(C2C[C@@H](C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)CCl", "cid": 48175, "name": "Compound_48175", "mw": 484.97 }, { "smiles": "CCCCC[N+](C)(C)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)CCCCC.[Br-].[Br-]", "cid": 48176, "name": "Compound_48176", "mw": 626.52 }, { "smiles": "CCOS(=O)(=O)[O-].CC(C[N+](C)(C)C)N1C2=CC=CC=C2SC3=C1N=CC=C3", "cid": 48178, "name": "Compound_48178", "mw": 425.58 }, { "smiles": "CC(C)(C[NH+]1CCOCC1)COC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.OS(=O)(=O)[O-]", "cid": 48179, "name": "Compound_48179", "mw": 465.57 }, { "smiles": "C1CC[N+](C(C1)C2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4)(CC5=CC=CC=C5)O.[Cl-]", "cid": 48180, "name": "Compound_48180", "mw": 451.99 }, { "smiles": "CCOC(=O)C(CC[NH3+])C1=CC2=C(C=C1)OCO2.[Cl-]", "cid": 48182, "name": "Compound_48182", "mw": 287.74 }, { "smiles": "CCOC(=O)C(CCN)C1=CC2=C(C=C1)OCO2", "cid": 48183, "name": "Compound_48183", "mw": 251.28 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)C(CC[NH3+])C(=O)O.[Cl-]", "cid": 48184, "name": "Compound_48184", "mw": 259.69 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)C(CCN)C(=O)O", "cid": 48185, "name": "Compound_48185", "mw": 223.23 }, { "smiles": "CC(C[NH3+])C(C1=CC=CC=C1)C(=O)O.[Cl-]", "cid": 48186, "name": "Compound_48186", "mw": 229.71 }, { "smiles": "CC(CN)C(C1=CC=CC=C1)C(=O)O", "cid": 48187, "name": "Compound_48187", "mw": 193.25 }, { "smiles": "CCOC(=O)C(CC[NH3+])C1=CC=CC=C1.[Cl-]", "cid": 48188, "name": "Compound_48188", "mw": 243.73 }, { "smiles": "CCOC(=O)C(CCN)C1=CC=CC=C1", "cid": 48189, "name": "Compound_48189", "mw": 207.27 }, { "smiles": "C1=CC=C(C=C1)C(CC[NH3+])C(=O)O.[Cl-]", "cid": 48190, "name": "Compound_48190", "mw": 215.68 }, { "smiles": "CC(C)(C)CC(=O)OCC[NH+]1CCOCC1.[Cl-]", "cid": 48191, "name": "Compound_48191", "mw": 265.78 }, { "smiles": "CC(C)(C)CC(=O)OCCN1CCOCC1", "cid": 48192, "name": "Compound_48192", "mw": 229.32 }, { "smiles": "CCOC(=O)C(CC[NH+]1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 48193, "name": "Compound_48193", "mw": 389.92 }, { "smiles": "CCOC(=O)C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 48194, "name": "Compound_48194", "mw": 353.46 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)OCCC[NH+]2CCCCC2C.[Cl-]", "cid": 48195, "name": "Compound_48195", "mw": 339.91 }, { "smiles": "CCC(CC)(C(=O)N)SCC=CC", "cid": 48196, "name": "Compound_48196", "mw": 201.33 }, { "smiles": "CCC(CC)(C(=O)NC)SCC=CC", "cid": 48197, "name": "Compound_48197", "mw": 215.36 }, { "smiles": "CCCCSC(CC)(CC)C(=O)N", "cid": 48198, "name": "Compound_48198", "mw": 203.35 }, { "smiles": "CCCCSC(CC)(CC)C(=O)NC", "cid": 48199, "name": "Compound_48199", "mw": 217.38 }, { "smiles": "CCC(CC)(C(=O)NC1CCCCC1)SCC", "cid": 48200, "name": "Compound_48200", "mw": 257.44 }, { "smiles": "CCC(CC)(C(=O)N)S(=O)(=O)CC", "cid": 48201, "name": "Compound_48201", "mw": 207.29 }, { "smiles": "CCC(CC)(C(=O)N)SCC", "cid": 48202, "name": "Compound_48202", "mw": 175.3 }, { "smiles": "CCC(CC)(C(=O)NC)SCC", "cid": 48203, "name": "Compound_48203", "mw": 189.32 }, { "smiles": "CCC(CC)(C(=O)NC)SC", "cid": 48204, "name": "Compound_48204", "mw": 175.3 }, { "smiles": "CCC(CC)(C(=O)NC)SCC#C", "cid": 48205, "name": "Compound_48205", "mw": 199.32 }, { "smiles": "CCCS(=O)(=O)C(CC)(CC)C(=O)N", "cid": 48206, "name": "Compound_48206", "mw": 221.32 }, { "smiles": "CCCSC(CC)(CC)C(=O)N", "cid": 48207, "name": "Compound_48207", "mw": 189.32 }, { "smiles": "CCC(CC)(C(=O)N(CC)CC)S(=O)(=O)CC", "cid": 48208, "name": "Compound_48208", "mw": 263.4 }, { "smiles": "CC[NH+](CC)CC(C)(C)COC(=O)C(CC1=CC=CC=C1)C(C)OC(=O)C.[Cl-]", "cid": 48209, "name": "Compound_48209", "mw": 413.99 }, { "smiles": "CCN(CC)CC(C)(C)COC(=O)C(CC1=CC=CC=C1)C(C)OC(=O)C", "cid": 48210, "name": "Compound_48210", "mw": 377.53 }, { "smiles": "CCOC(=O)C(CC[NH3+])C1=CC=C(C=C1)Cl.[Cl-]", "cid": 48211, "name": "Compound_48211", "mw": 278.18 }, { "smiles": "CCOC(=O)C(CCN)C1=CC=C(C=C1)Cl", "cid": 48212, "name": "Compound_48212", "mw": 241.72 }, { "smiles": "C1=CC(=CC=C1C(CC[NH3+])C(=O)O)Cl.[Cl-]", "cid": 48213, "name": "Compound_48213", "mw": 250.12 }, { "smiles": "C1=CC(=CC=C1C(CCN)C(=O)O)Cl", "cid": 48214, "name": "Compound_48214", "mw": 213.66 }, { "smiles": "CCOC(=O)C(CC[NH3+])C1=CC=C(C=C1)OC.[Cl-]", "cid": 48215, "name": "Compound_48215", "mw": 273.76 }, { "smiles": "CCOC(=O)C(CCN)C1=CC=C(C=C1)OC", "cid": 48216, "name": "Compound_48216", "mw": 237.3 }, { "smiles": "C1COCCN1CCC(CO)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 48217, "name": "Compound_48217", "mw": 311.43 }, { "smiles": "CCN(CCCCO)CCC1=CC=CC=C1", "cid": 48218, "name": "Compound_48218", "mw": 221.34 }, { "smiles": "CC(=NO)CCC1=CC=C(C=C1)N(C)C", "cid": 48219, "name": "Compound_48219", "mw": 206.29 }, { "smiles": "CCC(CC)(C(=O)NCC=C)SCC=C", "cid": 48220, "name": "Compound_48220", "mw": 227.37 }, { "smiles": "CCC(CC)(C(=O)NCC=C)SCC", "cid": 48221, "name": "Compound_48221", "mw": 215.36 }, { "smiles": "C1CCNC(=O)C(=NNC2=CC=CC=C2CC(=O)O)C1", "cid": 48222, "name": "Compound_48222", "mw": 275.31 }, { "smiles": "C1=CC(=C2C(=C1)C(=C(N2)C(=O)O)CCCN)CC(=O)O", "cid": 48223, "name": "Compound_48223", "mw": 276.29 }, { "smiles": "C1=CC(=C2C(=C1)C(=C(N2)C(=O)O)CCN)CC(=O)O", "cid": 48224, "name": "Compound_48224", "mw": 262.26 }, { "smiles": "CCC1=CC2=CC=CC=C2OC1=O", "cid": 48226, "name": "Compound_48226", "mw": 174.2 }, { "smiles": "CCCC1=CC2=CC=CC=C2OC1=O", "cid": 48227, "name": "Compound_48227", "mw": 188.23 }, { "smiles": "CCCCC1=CC2=CC=CC=C2OC1=O", "cid": 48228, "name": "Compound_48228", "mw": 202.25 }, { "smiles": "C1=CC=C2C(=C1)C(OC2=O)OC(=O)C3=C(N=CC=C3)NC4=CC=CC(=C4)C(F)(F)F", "cid": 48229, "name": "Compound_48229", "mw": 414.34 }, { "smiles": "C[NH+]1CC2=C(C3=C(C=C2CC1CCCC4=CC=CC=C4)OCO3)OC.[Cl-]", "cid": 48230, "name": "Compound_48230", "mw": 375.9 }, { "smiles": "CN1CC2=C(C3=C(C=C2CC1CCCC4=CC=CC=C4)OCO3)OC", "cid": 48231, "name": "Compound_48231", "mw": 339.44 }, { "smiles": "CCOC1=CC=C(C=C1)C(=[NH+]CC[NH+](C)C)N.[Cl-].[Cl-]", "cid": 48232, "name": "Compound_48232", "mw": 308.25 }, { "smiles": "CCOC1=CC=C(C=C1)C(=NCCN(C)C)N", "cid": 48233, "name": "Compound_48233", "mw": 235.33 }, { "smiles": "CCC(C(CC(C)[NH+]1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C.[Cl-]", "cid": 48234, "name": "Compound_48234", "mw": 432.0 }, { "smiles": "CCC(C(CC(C)N1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C", "cid": 48235, "name": "Compound_48235", "mw": 395.54 }, { "smiles": "C[NH+](C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", "cid": 48236, "name": "Compound_48236", "mw": 349.86 }, { "smiles": "CN(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", "cid": 48237, "name": "Compound_48237", "mw": 313.4 }, { "smiles": "CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH+]3CCOCC3.[Cl-]", "cid": 48238, "name": "Compound_48238", "mw": 375.9 }, { "smiles": "CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3", "cid": 48239, "name": "Compound_48239", "mw": 339.44 }, { "smiles": "CC(C)(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)[NH+]3CCOCC3.[Cl-]", "cid": 48240, "name": "Compound_48240", "mw": 389.92 }, { "smiles": "CC(C)(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)N3CCOCC3", "cid": 48241, "name": "Compound_48241", "mw": 353.46 }, { "smiles": "CC(CC1CCCC[NH+]1C)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 48242, "name": "Compound_48242", "mw": 387.95 }, { "smiles": "CC(CC1CCCCN1C)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 48243, "name": "Compound_48243", "mw": 351.49 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 48244, "name": "Compound_48244", "mw": 387.95 }, { "smiles": "C[NH+]1CCCCC1CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 48245, "name": "Compound_48245", "mw": 373.92 }, { "smiles": "CN1CCCCC1CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 48246, "name": "Compound_48246", "mw": 337.46 }, { "smiles": "C1COCC[NH+]1CCCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 48247, "name": "Compound_48247", "mw": 389.92 }, { "smiles": "C1COCCN1CCCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 48248, "name": "Compound_48248", "mw": 353.46 }, { "smiles": "C[NH+]1CCC(CC1)CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 48249, "name": "Compound_48249", "mw": 373.92 }, { "smiles": "CN1CCC(CC1)CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 48250, "name": "Compound_48250", "mw": 337.46 }, { "smiles": "C1COCC[NH+]1CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]", "cid": 48251, "name": "Compound_48251", "mw": 406.32 }, { "smiles": "C[NH+]1CCCCC1CCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 48252, "name": "Compound_48252", "mw": 387.95 }, { "smiles": "CN1CCCCC1CCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 48253, "name": "Compound_48253", "mw": 351.49 }, { "smiles": "C[NH+]1CCC(CC1)CCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 48254, "name": "Compound_48254", "mw": 387.95 }, { "smiles": "CN1CCC(CC1)CCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 48255, "name": "Compound_48255", "mw": 351.49 }, { "smiles": "C1COCC[NH+]1CCCCCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 48256, "name": "Compound_48256", "mw": 417.98 }, { "smiles": "C1COCCN1CCCCCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 48257, "name": "Compound_48257", "mw": 381.52 }, { "smiles": "CC(CC1=CC=CC=[NH+]1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 48258, "name": "Compound_48258", "mw": 367.88 }, { "smiles": "CC(CC1=CC=CC=N1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 48259, "name": "Compound_48259", "mw": 331.42 }, { "smiles": "C1COCC[NH+]1CCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 48260, "name": "Compound_48260", "mw": 375.9 }, { "smiles": "C1COCCN1CCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 48261, "name": "Compound_48261", "mw": 339.44 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)OCCC3=CC=CC=[NH+]3.[Cl-]", "cid": 48262, "name": "Compound_48262", "mw": 353.85 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)OCCC3=CC=CC=N3", "cid": 48263, "name": "Compound_48263", "mw": 317.39 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)OCCCC3=CC=CC=[NH+]3.[Cl-]", "cid": 48264, "name": "Compound_48264", "mw": 367.88 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)OCCCC3=CC=CC=N3", "cid": 48265, "name": "Compound_48265", "mw": 331.41 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)OCCCC3=CC=[NH+]C=C3.[Cl-]", "cid": 48266, "name": "Compound_48266", "mw": 367.88 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)OCCCC3=CC=NC=C3", "cid": 48267, "name": "Compound_48267", "mw": 331.41 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)CC2=CC=C(C=C2)O.[Cl-]", "cid": 48268, "name": "Compound_48268", "mw": 327.85 }, { "smiles": "CC1CCCCN1CCCOC(=O)CC2=CC=C(C=C2)O", "cid": 48269, "name": "Compound_48269", "mw": 291.39 }, { "smiles": "CC1CCCC([NH+]1CCCOC(=O)CC2=CC=C(C=C2)OC)C.[Cl-]", "cid": 48270, "name": "Compound_48270", "mw": 355.91 }, { "smiles": "CC1CCCC(N1CCCOC(=O)CC2=CC=C(C=C2)OC)C", "cid": 48271, "name": "Compound_48271", "mw": 319.45 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)CC2=CC=C(C=C2)OC.[Cl-]", "cid": 48272, "name": "Compound_48272", "mw": 341.88 }, { "smiles": "CC1CCCCN1CCCOC(=O)CC2=CC=C(C=C2)OC", "cid": 48273, "name": "Compound_48273", "mw": 305.42 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)COC2=CC=CC=C2.[Cl-]", "cid": 48274, "name": "Compound_48274", "mw": 327.85 }, { "smiles": "CN(C)CC(C1=CC=CC=C1)OC(=O)CC2=CC=CC=C2", "cid": 48275, "name": "Compound_48275", "mw": 283.37 }, { "smiles": "CC1CCCC([NH+]1CCCOC(=O)CC2=CC=CC=C2)C.[Cl-]", "cid": 48276, "name": "Compound_48276", "mw": 325.88 }, { "smiles": "CC1CCCC(N1CCCOC(=O)CC2=CC=CC=C2)C", "cid": 48277, "name": "Compound_48277", "mw": 289.42 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)CC2=CC=CC=C2.[Cl-]", "cid": 48278, "name": "Compound_48278", "mw": 311.85 }, { "smiles": "COC1=C(C=CC(=C1)CC(C(=O)O)N)N(CCCl)CCCl", "cid": 48279, "name": "Compound_48279", "mw": 335.23 }, { "smiles": "CC1CCCC(C1CCC(C)CC[N+](C)(C)N(C(=O)C)[N+](C)(C)CCC(C)CCC2C(CCCC2(C)C)C)(C)C.[Cl-].[Cl-]", "cid": 48281, "name": "Compound_48281", "mw": 634.91 }, { "smiles": "CCCCCC[N+](C)(C)CC(C)C1=C2C=CC=CN2C(=C1C)C(=O)C.[Br-]", "cid": 48283, "name": "Compound_48283", "mw": 423.44 }, { "smiles": "CCCCC[N+](C)(C)CC(C)C1=C2C=CC=CN2C(=C1C)C(=O)C.[Br-]", "cid": 48285, "name": "Compound_48285", "mw": 409.41 }, { "smiles": "CC1=C(N2C=CC=CC2=C1C(C)C[N+](C)(C)CC=C)C(=O)C.[Br-]", "cid": 48287, "name": "Compound_48287", "mw": 379.34 }, { "smiles": "CC[N+](C)(CCCl)CC1=CC=CC=C1.COS(=O)(=O)[O-]", "cid": 48289, "name": "Compound_48289", "mw": 323.84 }, { "smiles": "CC1=C(N2C=CC=CC2=C1C(C)C[N+](C)(C)CC3=CC=CC=C3)C(=O)C.[Cl-]", "cid": 48291, "name": "Compound_48291", "mw": 384.95 }, { "smiles": "CN(C)C(=O)OC1=C(C2=CC=CC=C2C=C1)C[N+](C)(C)CC3=CC=CC=C3.[Br-]", "cid": 48293, "name": "Compound_48293", "mw": 443.39 }, { "smiles": "CCCC[N+](C)(C)CC(C)C1=C2C=CC=CN2C(=C1C)C(=O)C.[I-]", "cid": 48297, "name": "Compound_48297", "mw": 442.39 }, { "smiles": "CC(C)(C)C1=CC(=C(C=C1)OC(=O)N(C)C)C[N+](C)(C)C.[Br-]", "cid": 48299, "name": "Compound_48299", "mw": 373.34 }, { "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CC#CC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Cl-].[Cl-]", "cid": 48301, "name": "Compound_48301", "mw": 573.82 }, { "smiles": "CCC(CC)C1=CC(=C(C(=C1)Cl)OCCOCC[N+](C)(C)CC2=CC=C(C=C2)Cl)C(CC)CC.[Cl-]", "cid": 48303, "name": "Compound_48303", "mw": 545.04 }, { "smiles": "CC1=CC(=CC(=C1Cl)C)OCCOCC[N+](C)(C)CC2=CC=C(C=C2)Cl.[Cl-]", "cid": 48305, "name": "Compound_48305", "mw": 432.82 }, { "smiles": "CCC(C)(C)C1=CC(=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=C(C=C2)Cl)Cl.[Cl-]", "cid": 48307, "name": "Compound_48307", "mw": 474.9 }, { "smiles": "CC1=CC(=C(C=C1Cl)C(C)C)OCCOCC[N+](C)(C)CC2=CC=C(C=C2)Cl.[Cl-]", "cid": 48309, "name": "Compound_48309", "mw": 460.87 }, { "smiles": "C[N+](C)(C)CC[C@@H]1C[C@H]1CC[N+](C)(C)C.[I-].[I-]", "cid": 48311, "name": "Compound_48311", "mw": 468.2 }, { "smiles": "CC1=C(C(CCC1)(C)C)CCC(C)[N+](C)(C)CCCCCCCCCC[N+](C)(C)C(C)CCC2=C(CCCC2(C)C)C.[Br-].[Br-]", "cid": 48313, "name": "Compound_48313", "mw": 746.89 }, { "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCCCCCCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", "cid": 48315, "name": "Compound_48315", "mw": 750.92 }, { "smiles": "CN(C)C(=O)OC1=C(N=CC=C1)C[N+](C)(CC2=CC=CC=C2)CC3=CC=CC=C3.[Br-]", "cid": 48317, "name": "Compound_48317", "mw": 470.41 }, { "smiles": "CCCC[N+](C)(CCCC)CC1=C(C=CC=N1)OC(=O)N(C)C.[Br-]", "cid": 48319, "name": "Compound_48319", "mw": 402.38 }, { "smiles": "CC1=C(N2C=CC=CC2=C1C(C)C[N+](C)(C)CC3=C(C=C(C=C3)Cl)Cl)C(=O)C.[Cl-]", "cid": 48321, "name": "Compound_48321", "mw": 453.84 }, { "smiles": "CC[N+](C)(CC)CC(C)(C)COC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.COS(=O)(=O)[O-]", "cid": 48323, "name": "Compound_48323", "mw": 495.64 }, { "smiles": "CC[N+](C)(CC)CC(C)(C)COC(=O)C(CC(=C)Br)C1=CC=CC=C1.COS(=O)(=O)[O-]", "cid": 48325, "name": "Compound_48325", "mw": 522.5 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C1(CCCCC1)C2=CC=CC=C2.[I-]", "cid": 48327, "name": "Compound_48327", "mw": 445.38 }, { "smiles": "CC[N+](C)(CC)CCCOC1=CC=CC=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)O.CC1=CC=C(C=C1)S(=O)(=O)[O-]", "cid": 48329, "name": "Compound_48329", "mw": 575.77 }, { "smiles": "CC[N+](C)(CC)CC1=C(C=CC=N1)OC(=O)N(C)C.[Br-]", "cid": 48331, "name": "Compound_48331", "mw": 346.27 }, { "smiles": "CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](C)(C)C)C(=O)OCC)C)C.[I-]", "cid": 48333, "name": "Compound_48333", "mw": 514.4 }, { "smiles": "COC1=CC=CC(=C1)N2CCN(CC2)CCC(C3=CC(=C(C(=C3)OC)OC)OC)O.Cl.Cl", "cid": 48335, "name": "Compound_48335", "mw": 489.44 }, { "smiles": "COC1=CC=CC(=C1)N2CCN(CC2)CCC(C3=CC(=C(C(=C3)OC)OC)OC)O", "cid": 48336, "name": "Compound_48336", "mw": 416.52 }, { "smiles": "C=CC[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", "cid": 48337, "name": "Compound_48337", "mw": 246.18 }, { "smiles": "C=CCN(CCCl)CC1=CC=CC=C1", "cid": 48338, "name": "Compound_48338", "mw": 209.72 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CCCl)CC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48339, "name": "Compound_48339", "mw": 324.25 }, { "smiles": "C1=CC=C(C=C1)CN(CCCl)CC(=O)C2=CC=CC=C2", "cid": 48340, "name": "Compound_48340", "mw": 287.79 }, { "smiles": "C[NH+](CC1=CC=CC=C1)CC(=C)Br.[Cl-]", "cid": 48341, "name": "Compound_48341", "mw": 276.6 }, { "smiles": "CN(CC1=CC=CC=C1)CC(=C)Br", "cid": 48342, "name": "Compound_48342", "mw": 240.14 }, { "smiles": "CC[NH+](CCCl)CC1=C(C=C(C=C1C(C)(C)C)C)C.[Cl-]", "cid": 48343, "name": "Compound_48343", "mw": 318.33 }, { "smiles": "CCN(CCCl)CC1=C(C=C(C=C1C(C)(C)C)C)C", "cid": 48344, "name": "Compound_48344", "mw": 281.87 }, { "smiles": "CCCC[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", "cid": 48345, "name": "Compound_48345", "mw": 262.22 }, { "smiles": "CCCCN(CCCl)CC1=CC=CC=C1", "cid": 48346, "name": "Compound_48346", "mw": 225.76 }, { "smiles": "CCCCCCCCCCCC[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", "cid": 48347, "name": "Compound_48347", "mw": 374.44 }, { "smiles": "CCCCCCCCCCCCN(CCCl)CC1=CC=CC=C1", "cid": 48348, "name": "Compound_48348", "mw": 337.98 }, { "smiles": "CC[NH+](CCCl)CC1=CC=C(C=C1)C(C)C.[Cl-]", "cid": 48349, "name": "Compound_48349", "mw": 276.25 }, { "smiles": "CCN(CCCl)CC1=CC=C(C=C1)C(C)C", "cid": 48350, "name": "Compound_48350", "mw": 239.79 }, { "smiles": "CC[NH+](CCCl)CC1=CC2=C(C=C1)OCO2.[Cl-]", "cid": 48351, "name": "Compound_48351", "mw": 278.18 }, { "smiles": "CCN(CCCl)CC1=CC2=C(C=C1)OCO2", "cid": 48352, "name": "Compound_48352", "mw": 241.72 }, { "smiles": "CC[NH+](CCCl)C(C)C1=CC=CC=C1.[Cl-]", "cid": 48353, "name": "Compound_48353", "mw": 248.2 }, { "smiles": "CCN(CCCl)C(C)C1=CC=CC=C1", "cid": 48354, "name": "Compound_48354", "mw": 211.74 }, { "smiles": "CCCCCCC[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", "cid": 48355, "name": "Compound_48355", "mw": 304.3 }, { "smiles": "CCCCCCCN(CCCl)CC1=CC=CC=C1", "cid": 48356, "name": "Compound_48356", "mw": 267.84 }, { "smiles": "CC(C)[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", "cid": 48357, "name": "Compound_48357", "mw": 248.2 }, { "smiles": "CC(C)N(CCCl)CC1=CC=CC=C1", "cid": 48358, "name": "Compound_48358", "mw": 211.74 }, { "smiles": "COCCOCC[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", "cid": 48359, "name": "Compound_48359", "mw": 308.25 }, { "smiles": "COCCOCCN(CCCl)CC1=CC=CC=C1", "cid": 48360, "name": "Compound_48360", "mw": 271.79 }, { "smiles": "CCC[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", "cid": 48361, "name": "Compound_48361", "mw": 248.2 }, { "smiles": "CCCN(CCCl)CC1=CC=CC=C1", "cid": 48362, "name": "Compound_48362", "mw": 211.74 }, { "smiles": "CCN(CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CC2=CC=CC=C2", "cid": 48363, "name": "Compound_48363", "mw": 401.5 }, { "smiles": "CCN(CC=C(C)CCC=C(C)CCC=C(C)C)CC1=CC2=C(C=C1)OCO2", "cid": 48364, "name": "Compound_48364", "mw": 383.58 }, { "smiles": "C1=CC=C(C=C1)C2=C(C=C(C=C2O)[N+](=O)[O-])[N+](=O)[O-]", "cid": 48366, "name": "Compound_48366", "mw": 260.2 }, { "smiles": "C1=CC=C(C=C1)CNC(=O)NC(=O)N", "cid": 48367, "name": "Compound_48367", "mw": 193.21 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=C(C(=C(C=C3)OC)OC)C(=O)N4CCCC4", "cid": 48368, "name": "Compound_48368", "mw": 448.52 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=CC=CC=C3C(=O)O", "cid": 48370, "name": "Compound_48370", "mw": 335.36 }, { "smiles": "CCN(C1=CC=C(C=C1)OCC)C(=O)C", "cid": 48371, "name": "Compound_48371", "mw": 207.27 }, { "smiles": "CC(=O)C1=CC(=C(C(=C1)OC)OCC=C)OC", "cid": 48372, "name": "Compound_48372", "mw": 236.27 }, { "smiles": "CC(=O)C1=CC2=C(C(=C1)OC)OCO2", "cid": 48373, "name": "Compound_48373", "mw": 194.19 }, { "smiles": "COC1=C(C=CC(=C1)C(=O)C(O)O)O", "cid": 48374, "name": "Compound_48374", "mw": 198.17 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)C3=NC=CC=N3.Cl.Cl", "cid": 48375, "name": "Compound_48375", "mw": 445.35 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)C3=NC=CC=N3", "cid": 48376, "name": "Compound_48376", "mw": 372.43 }, { "smiles": "CC1=CC2=CC3=C(C=C(C(=C3)C)NC)[N+](=C2C=C1NC)C.[N+](=O)([O-])[O-]", "cid": 48377, "name": "Compound_48377", "mw": 342.4 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)(C2)CC(C)NC)NC.Cl.Cl", "cid": 48381, "name": "Compound_48381", "mw": 351.41 }, { "smiles": "CC(CC12CC3CC(C1)CC(C3)(C2)CC(C)NC)NC", "cid": 48382, "name": "Compound_48382", "mw": 278.48 }, { "smiles": "CC(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Sb+3]", "cid": 48383, "name": "Compound_48383", "mw": 446.99 }, { "smiles": "CCOC(=O)C(CC[NH3+])C1=CC(=C(C=C1)C)C.[Cl-]", "cid": 48384, "name": "Compound_48384", "mw": 271.79 }, { "smiles": "CCOC(=O)C(CCN)C1=CC(=C(C=C1)C)C", "cid": 48385, "name": "Compound_48385", "mw": 235.33 }, { "smiles": "CCC(CC)(C(=O)NC)SCC=C", "cid": 48386, "name": "Compound_48386", "mw": 201.33 }, { "smiles": "CN1CCCCCC1COC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 48387, "name": "Compound_48387", "mw": 337.46 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C2=CC=C(C=C2)Cl)CC", "cid": 48393, "name": "Compound_48393", "mw": 294.74 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC=CC2=CC=CC=C2", "cid": 48395, "name": "Compound_48395", "mw": 272.3 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CCC2CCCCC2", "cid": 48399, "name": "Compound_48399", "mw": 266.34 }, { "smiles": "C1CCC(CC1)CCC2(C(=O)NC(=O)NC2=O)CCC3=CC=CC=C3", "cid": 48401, "name": "Compound_48401", "mw": 342.44 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C)CC=C2CCCCC2", "cid": 48402, "name": "Compound_48402", "mw": 278.35 }, { "smiles": "CC1(C(=O)NC(=O)NC1=O)CC=C2CCCCC2", "cid": 48403, "name": "Compound_48403", "mw": 250.3 }, { "smiles": "C1CCC(=CCC2(C(=O)NC(=O)NC2=O)C3=CC=CC=C3)CC1", "cid": 48404, "name": "Compound_48404", "mw": 312.37 }, { "smiles": "CC(=CCC1(C(=O)NC(=O)NC1=O)C2CCCCC2)C", "cid": 48405, "name": "Compound_48405", "mw": 278.35 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C)C2CCC=C2", "cid": 48406, "name": "Compound_48406", "mw": 236.27 }, { "smiles": "CC(C)CC1(C(=O)NC(=O)NC1=O)C2CCC=C2", "cid": 48408, "name": "Compound_48408", "mw": 250.3 }, { "smiles": "CC(C)CC1(C(=O)NC(=O)N(C1=O)C)C2CCC=C2", "cid": 48409, "name": "Compound_48409", "mw": 264.32 }, { "smiles": "CC(=C)CC1(C(=O)NC(=O)NC1=O)C2CCC=C2", "cid": 48411, "name": "Compound_48411", "mw": 248.28 }, { "smiles": "CC(=C)C1(C(=O)NC(=O)N(C1=O)C)C2CCC=C2", "cid": 48413, "name": "Compound_48413", "mw": 248.28 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2CCCC2", "cid": 48417, "name": "Compound_48417", "mw": 224.26 }, { "smiles": "C1CCC(C1)CCC2(C(=O)NC(=O)NC2=O)CCC3=CC=CC=C3", "cid": 48419, "name": "Compound_48419", "mw": 328.41 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC=C2CCCC2", "cid": 48420, "name": "Compound_48420", "mw": 250.3 }, { "smiles": "CC(=C)CC1(C(=O)NC(=O)NC1=O)C2CCCC2", "cid": 48421, "name": "Compound_48421", "mw": 250.3 }, { "smiles": "CCN(CC)C(=O)CN1C(=O)C(C(=O)NC1=O)(CC=C)CC=C", "cid": 48422, "name": "Compound_48422", "mw": 321.38 }, { "smiles": "CCCCCCCN1C(=O)C(C(=O)NC1=O)(CC=C)CC=C", "cid": 48423, "name": "Compound_48423", "mw": 306.41 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CCC2=C(C(=CC=C2)OC)OC)CC", "cid": 48425, "name": "Compound_48425", "mw": 348.4 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CCC2=C(C=C(C=C2)OC)OC)CC", "cid": 48426, "name": "Compound_48426", "mw": 348.4 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CCC2=C(C=CC(=C2)OC)OC)CC", "cid": 48427, "name": "Compound_48427", "mw": 348.4 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CCC2=CC(=C(C=C2)OC)OC)CC", "cid": 48428, "name": "Compound_48428", "mw": 348.4 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C(C)(C)CC)CC", "cid": 48429, "name": "Compound_48429", "mw": 254.33 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(C)(C)C)CC", "cid": 48430, "name": "Compound_48430", "mw": 254.33 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C(C)C(C)C)CC", "cid": 48431, "name": "Compound_48431", "mw": 254.33 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C2=CC=C(C=C2)OCC)CC", "cid": 48432, "name": "Compound_48432", "mw": 304.35 }, { "smiles": "CCC(CC)N1C(=O)C(C(=O)NC1=O)(CC)CC", "cid": 48433, "name": "Compound_48433", "mw": 254.33 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC)CCC(C)C", "cid": 48434, "name": "Compound_48434", "mw": 254.33 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CCC(C)C)CC", "cid": 48435, "name": "Compound_48435", "mw": 254.33 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC)C(=C)C", "cid": 48436, "name": "Compound_48436", "mw": 224.26 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CCC2=CC=CC=C2OC)CC", "cid": 48437, "name": "Compound_48437", "mw": 318.37 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CCC2=CC(=CC=C2)OC)CC", "cid": 48438, "name": "Compound_48438", "mw": 318.37 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CCC2=CC=C(C=C2)OC)CC", "cid": 48439, "name": "Compound_48439", "mw": 318.37 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C2=CC=C(C=C2)OC)CC", "cid": 48440, "name": "Compound_48440", "mw": 290.32 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC)CC=C(C)C", "cid": 48441, "name": "Compound_48441", "mw": 252.31 }, { "smiles": "CCCC(C)N1C(=O)C(C(=O)NC1=O)(CC)CC", "cid": 48442, "name": "Compound_48442", "mw": 254.33 }, { "smiles": "CCC(C)CN1C(=O)C(C(=O)NC1=O)(CC)CC", "cid": 48443, "name": "Compound_48443", "mw": 254.33 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CCC2=CC=CC=C2)CC", "cid": 48444, "name": "Compound_48444", "mw": 288.35 }, { "smiles": "CC(C)C=C(C)C1(C(=O)NC(=O)NC1=O)C", "cid": 48446, "name": "Compound_48446", "mw": 224.26 }, { "smiles": "CC(C)CC(C)C1(C(=O)NC(=O)NC1=O)C", "cid": 48447, "name": "Compound_48447", "mw": 226.28 }, { "smiles": "CCC(CC)C1(C(=O)NC(=O)N(C1=O)C)C", "cid": 48448, "name": "Compound_48448", "mw": 226.28 }, { "smiles": "CCSCC1(C(=O)NC(=O)N(C1=O)C)C", "cid": 48450, "name": "Compound_48450", "mw": 230.29 }, { "smiles": "CCC(C)CC(C)CC1(C(=O)NC(=O)NC1=O)CC", "cid": 48452, "name": "Compound_48452", "mw": 268.36 }, { "smiles": "CC(C)CCC1C(=O)N(C(=O)N(C1=O)C)C", "cid": 48453, "name": "Compound_48453", "mw": 226.28 }, { "smiles": "CC(C)CCC1(C(=O)NC(=O)N(C1=O)C)C", "cid": 48454, "name": "Compound_48454", "mw": 226.28 }, { "smiles": "CCCC(C)C1C(=O)N(C(=O)N(C1=O)C)C", "cid": 48456, "name": "Compound_48456", "mw": 226.28 }, { "smiles": "CCCC(C)C1(C(=O)NC(=O)N(C1=O)C)C", "cid": 48457, "name": "Compound_48457", "mw": 226.28 }, { "smiles": "CCCCC(C)C1(C(=O)NC(=O)N(C1=O)C)C", "cid": 48460, "name": "Compound_48460", "mw": 240.3 }, { "smiles": "CCC(C)CC(C)C1(C(=O)NC(=O)NC1=O)CC", "cid": 48462, "name": "Compound_48462", "mw": 254.33 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)CCC(C)C", "cid": 48464, "name": "Compound_48464", "mw": 254.33 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC(C)CC(C)C", "cid": 48466, "name": "Compound_48466", "mw": 254.33 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)C(C)C", "cid": 48467, "name": "Compound_48467", "mw": 226.28 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)(C)C#C", "cid": 48469, "name": "Compound_48469", "mw": 222.24 }, { "smiles": "CCCCCC1(C(=O)NC(=O)NC1=O)CCCCC", "cid": 48470, "name": "Compound_48470", "mw": 268.36 }, { "smiles": "C1=CC=C(C=C1)CCC2(C(=O)NC(=O)NC2=O)CCC3=CC=CC=C3", "cid": 48472, "name": "Compound_48472", "mw": 336.39 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)OCC", "cid": 48473, "name": "Compound_48473", "mw": 228.25 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CCOCC", "cid": 48475, "name": "Compound_48475", "mw": 228.25 }, { "smiles": "CCCC(C)C1(C(=O)NC(=O)NC1=O)C(C)OCC", "cid": 48476, "name": "Compound_48476", "mw": 270.33 }, { "smiles": "CCOCCC1(C(=O)NC(=O)NC1=O)CCC2=CC=CC=C2", "cid": 48478, "name": "Compound_48478", "mw": 304.35 }, { "smiles": "CCOCCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2", "cid": 48480, "name": "Compound_48480", "mw": 276.29 }, { "smiles": "CCCC1(C(=O)NC(=O)NC1=O)C(C)OCC", "cid": 48481, "name": "Compound_48481", "mw": 242.27 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)COCC", "cid": 48482, "name": "Compound_48482", "mw": 214.22 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(=C)OCC", "cid": 48483, "name": "Compound_48483", "mw": 226.23 }, { "smiles": "CCOC(=O)C1=C(NC(=C(C1C2=CC=C(C=C2)[N+](C)(C)C)C(=O)OCC)C)C.[I-]", "cid": 48484, "name": "Compound_48484", "mw": 514.4 }, { "smiles": "CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=C(C=C2)[N+](C)(C)CC3=CC=CC=C3)C(=O)OC.[I-]", "cid": 48486, "name": "Compound_48486", "mw": 562.45 }, { "smiles": "CCCC[N+](C)(C)C1=CC=C(C=C1)C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC.[I-]", "cid": 48488, "name": "Compound_48488", "mw": 528.43 }, { "smiles": "CCCCC[N+](C)(C)C1=CC=C(C=C1)C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC.[I-]", "cid": 48490, "name": "Compound_48490", "mw": 542.46 }, { "smiles": "CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](C)(C)C)C(=O)OC.[I-]", "cid": 48492, "name": "Compound_48492", "mw": 486.35 }, { "smiles": "CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=C(C=C2)[N+](C)(C)C)C(=O)OC.[I-]", "cid": 48494, "name": "Compound_48494", "mw": 486.35 }, { "smiles": "C[N+](C)(C)C1=CC(=C(C=C1)O)O.[Br-]", "cid": 48496, "name": "Compound_48496", "mw": 248.12 }, { "smiles": "C[N+](C)(C)C1=CC(=CC(=C1)O)O.[Br-]", "cid": 48498, "name": "Compound_48498", "mw": 248.12 }, { "smiles": "CN(C)C(=O)OC1=CC(=CC(=C1)[N+](C)(C)C)OC(=O)N(C)C.[Br-]", "cid": 48500, "name": "Compound_48500", "mw": 390.28 }, { "smiles": "CC(C)[N+](C)(CC1=NC(=CC=C1)OC(=O)N(C)C)C(C)C.[Br-]", "cid": 48502, "name": "Compound_48502", "mw": 374.32 }, { "smiles": "CC[N+](C)(C)C1=CC(=CC(=C1)C)O.[Br-]", "cid": 48504, "name": "Compound_48504", "mw": 260.17 }, { "smiles": "CC[N+](C)(C)C1=C(C=CC(=C1)O)C.[Br-]", "cid": 48506, "name": "Compound_48506", "mw": 260.17 }, { "smiles": "CC[N+](C)(C)C1=CC(=C(C=C1)C)O.[Br-]", "cid": 48508, "name": "Compound_48508", "mw": 260.17 }, { "smiles": "C[N+](C)(CC1=CC=C(C=C1)[N+](=O)[O-])C2=CC(=CC=C2)O.[Cl-]", "cid": 48510, "name": "Compound_48510", "mw": 308.76 }, { "smiles": "CC[N+](CC)(CC)CC(C)(C)COC(=O)C(CO)C1=CC=CC=C1.[Br-]", "cid": 48512, "name": "Compound_48512", "mw": 416.4 }, { "smiles": "CC1=C(C=C(C=C1)Cl)N=[N+](C2=C(C=CC(=C2)Cl)C)[O-]", "cid": 48514, "name": "Compound_48514", "mw": 295.17 }, { "smiles": "CC(C1(C(=O)NC(=O)NC1=O)CC=C)SCC=C", "cid": 48517, "name": "Compound_48517", "mw": 268.34 }, { "smiles": "CCC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C", "cid": 48520, "name": "Compound_48520", "mw": 238.29 }, { "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)CC=C", "cid": 48522, "name": "Compound_48522", "mw": 224.26 }, { "smiles": "CCCCSC(C)C1(C(=O)NC(=O)NC1=O)CC=C", "cid": 48524, "name": "Compound_48524", "mw": 284.38 }, { "smiles": "CCCCSCCC1(C(=O)NC(=O)NC1=O)CC=C", "cid": 48526, "name": "Compound_48526", "mw": 284.38 }, { "smiles": "CCCCSCC1(C(=O)NC(=O)NC1=O)CC=C", "cid": 48530, "name": "Compound_48530", "mw": 270.35 }, { "smiles": "CCOC(C)C1(C(=O)NC(=O)NC1=O)CC=C", "cid": 48534, "name": "Compound_48534", "mw": 240.26 }, { "smiles": "CCOC(=C)C1(C(=O)NC(=O)NC1=O)CC=C", "cid": 48535, "name": "Compound_48535", "mw": 238.24 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC=C)C(=C)C", "cid": 48538, "name": "Compound_48538", "mw": 236.27 }, { "smiles": "CCC(CC)C1(C(=O)NC(=O)NC1=O)CC=C", "cid": 48540, "name": "Compound_48540", "mw": 238.29 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC=C", "cid": 48542, "name": "Compound_48542", "mw": 196.21 }, { "smiles": "CCSC(C)C1(C(=O)NC(=O)NC1=O)CC=C", "cid": 48544, "name": "Compound_48544", "mw": 256.33 }, { "smiles": "CCSCC1(C(=O)NC(=O)NC1=O)CC=C", "cid": 48546, "name": "Compound_48546", "mw": 242.3 }, { "smiles": "CC(C)CCC1(C(=O)NC(=O)NC1=O)CC=C", "cid": 48548, "name": "Compound_48548", "mw": 238.29 }, { "smiles": "CC(=C)C1(C(=O)NC(=O)NC1=O)CC=C", "cid": 48549, "name": "Compound_48549", "mw": 208.22 }, { "smiles": "CC(=C)CC1(C(=O)NC(=O)NC1=O)CC=C", "cid": 48550, "name": "Compound_48550", "mw": 222.24 }, { "smiles": "CC(C=C)C1(C(=O)NC(=O)NC1=O)CC=C", "cid": 48552, "name": "Compound_48552", "mw": 222.24 }, { "smiles": "CCC(CC1(C(=O)NC(=O)NC1=O)CC=C)O", "cid": 48556, "name": "Compound_48556", "mw": 240.26 }, { "smiles": "CCCCC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C", "cid": 48557, "name": "Compound_48557", "mw": 266.34 }, { "smiles": "CCCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C", "cid": 48558, "name": "Compound_48558", "mw": 252.31 }, { "smiles": "CC=C(C)C1(C(=O)NC(=O)NC1=O)CC=C", "cid": 48559, "name": "Compound_48559", "mw": 222.24 }, { "smiles": "CCCCCC1(C(=O)NC(=O)NC1=O)CC=C", "cid": 48560, "name": "Compound_48560", "mw": 238.29 }, { "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)CCC2=CC=CC=C2", "cid": 48562, "name": "Compound_48562", "mw": 272.3 }, { "smiles": "CCCC1(C(=O)NC(=O)NC1=O)CC=C", "cid": 48564, "name": "Compound_48564", "mw": 210.23 }, { "smiles": "CCCSCC1(C(=O)NC(=O)NC1=O)CC=C", "cid": 48566, "name": "Compound_48566", "mw": 256.33 }, { "smiles": "CC(C)CC1(C(=O)NC(=O)NC1=O)C(C)SCC=C", "cid": 48568, "name": "Compound_48568", "mw": 284.38 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CSCC=C", "cid": 48572, "name": "Compound_48572", "mw": 242.3 }, { "smiles": "CCCC(C)C1(C(=O)NC(=O)NC1=O)CSCC=C", "cid": 48574, "name": "Compound_48574", "mw": 284.38 }, { "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2", "cid": 48575, "name": "Compound_48575", "mw": 274.32 }, { "smiles": "C=CCC1(C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2)CC=C", "cid": 48576, "name": "Compound_48576", "mw": 298.34 }, { "smiles": "CC(=C)C1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2", "cid": 48582, "name": "Compound_48582", "mw": 258.28 }, { "smiles": "CC(=CCC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2)C", "cid": 48583, "name": "Compound_48583", "mw": 286.33 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CCOCC2=CC=CC=C2", "cid": 48585, "name": "Compound_48585", "mw": 290.32 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)COCC2=CC=CC=C2", "cid": 48586, "name": "Compound_48586", "mw": 276.29 }, { "smiles": "C1CCC(CC1)CCC2(C(=O)NC(=O)NC2=O)CCC3CCCCC3", "cid": 48588, "name": "Compound_48588", "mw": 348.49 }, { "smiles": "CC(=C)CC1(C(=O)NC(=O)NC1=O)CC(=C)C", "cid": 48589, "name": "Compound_48589", "mw": 236.27 }, { "smiles": "CC(=CCC1(C(=O)NC(=O)NC1=O)CC=C(C)C)C", "cid": 48590, "name": "Compound_48590", "mw": 264.32 }, { "smiles": "C1=CC=C(C=C1)OCCCC2(C(=O)NC(=O)NC2=O)CCCOC3=CC=CC=C3", "cid": 48592, "name": "Compound_48592", "mw": 396.44 }, { "smiles": "C=C(CC1(C(=O)NC(=O)NC1=O)C2CCC=C2)Br", "cid": 48593, "name": "Compound_48593", "mw": 313.15 }, { "smiles": "CN1C(=O)C(C(=O)NC1=O)(CC(=C)Br)C2CCC=C2", "cid": 48594, "name": "Compound_48594", "mw": 327.18 }, { "smiles": "CC(=C)CC1(C(=O)NC(=O)NC1=O)CC(=C)Br", "cid": 48596, "name": "Compound_48596", "mw": 301.14 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C(=O)C(CC)(CC)Br)C2=CC=CC=C2", "cid": 48597, "name": "Compound_48597", "mw": 409.28 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C2=CC=C(C=C2)Br)CC", "cid": 48598, "name": "Compound_48598", "mw": 339.19 }, { "smiles": "CC(C)NC(=O)C1=CC=C(C=C1)C[N+](=NC)[O-]", "cid": 48599, "name": "Compound_48599", "mw": 235.29 }, { "smiles": "C1CCCC(CC1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3CCCCCC3.Cl.Cl", "cid": 48600, "name": "Compound_48600", "mw": 495.53 }, { "smiles": "C1CCCC(CC1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3CCCCCC3", "cid": 48601, "name": "Compound_48601", "mw": 422.61 }, { "smiles": "CC1=CC=CC=C1C(=O)OCCN2CCN(CC2)CCOC(=O)C3=CC=CC=C3C.Cl.Cl", "cid": 48602, "name": "Compound_48602", "mw": 483.44 }, { "smiles": "CC1=CC=CC=C1C(=O)OCCN2CCN(CC2)CCOC(=O)C3=CC=CC=C3C", "cid": 48603, "name": "Compound_48603", "mw": 410.51 }, { "smiles": "CCCCC(=O)OCCN1CCN(CC1)CCOC(=O)CCCC.Cl.Cl", "cid": 48604, "name": "Compound_48604", "mw": 415.4 }, { "smiles": "CCCCC(=O)OCCN1CCN(CC1)CCOC(=O)CCCC", "cid": 48605, "name": "Compound_48605", "mw": 342.48 }, { "smiles": "C1CC1C(=O)OCCN2CCN(CC2)CCOC(=O)C3CC3.Cl.Cl", "cid": 48606, "name": "Compound_48606", "mw": 383.32 }, { "smiles": "C1CC1C(=O)OCCN2CCN(CC2)CCOC(=O)C3CC3", "cid": 48607, "name": "Compound_48607", "mw": 310.39 }, { "smiles": "C1CC(C1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3CCC3.Cl.Cl", "cid": 48608, "name": "Compound_48608", "mw": 411.37 }, { "smiles": "C1CC(C1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3CCC3", "cid": 48609, "name": "Compound_48609", "mw": 338.45 }, { "smiles": "C1CCC(C1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3CCCC3.Cl.Cl", "cid": 48610, "name": "Compound_48610", "mw": 439.42 }, { "smiles": "C1CCC(C1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3CCCC3", "cid": 48611, "name": "Compound_48611", "mw": 366.5 }, { "smiles": "C1CCC(CC1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3CCCCC3.Cl.Cl", "cid": 48612, "name": "Compound_48612", "mw": 467.48 }, { "smiles": "C1CCC(CC1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3CCCCC3", "cid": 48613, "name": "Compound_48613", "mw": 394.56 }, { "smiles": "CC1=CC(=CC=C1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3=CC=CC(=C3)C.Cl.Cl", "cid": 48614, "name": "Compound_48614", "mw": 483.44 }, { "smiles": "CC1=CC(=CC=C1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3=CC=CC(=C3)C", "cid": 48615, "name": "Compound_48615", "mw": 410.51 }, { "smiles": "CC1=CC=C(C=C1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3=CC=C(C=C3)C.Cl.Cl", "cid": 48616, "name": "Compound_48616", "mw": 483.44 }, { "smiles": "CC1=CC=C(C=C1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3=CC=C(C=C3)C", "cid": 48617, "name": "Compound_48617", "mw": 410.51 }, { "smiles": "C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@@H]4OC(=O)C=C)C", "cid": 48619, "name": "Compound_48619", "mw": 344.5 }, { "smiles": "CC1=C2C(=C(C3=CC=CC=C13)CSCCC(C(=O)O)N)C=CC4=CC=CC=C42", "cid": 48620, "name": "Compound_48620", "mw": 389.52 }, { "smiles": "CCC(C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)CC3=CC=CC=C3.[Cl-]", "cid": 48621, "name": "Compound_48621", "mw": 466.07 }, { "smiles": "CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)CC3=CC=CC=C3", "cid": 48622, "name": "Compound_48622", "mw": 429.6 }, { "smiles": "COC(=O)COCCOCCOC=C", "cid": 48623, "name": "Compound_48623", "mw": 204.22 }, { "smiles": "CC1=CC=C(C=C1)C[N+](C)(C)CC(C)C2=C3C=CC=CN3C(=C2C)C(=O)C.[Cl-]", "cid": 48624, "name": "Compound_48624", "mw": 398.98 }, { "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", "cid": 48626, "name": "Compound_48626", "mw": 782.83 }, { "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCOCCOCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Cl-].[Cl-]", "cid": 48628, "name": "Compound_48628", "mw": 637.91 }, { "smiles": "CC1=C(C(CCC1)(C)C)CCC(C)[N+](C)(C)CCCCCCC[N+](C)(C)C(C)CCC2=C(CCCC2(C)C)C.[Br-].[Br-]", "cid": 48630, "name": "Compound_48630", "mw": 704.81 }, { "smiles": "CCC1(CCCC(C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)CC)C)C)C.[Br-].[Br-]", "cid": 48632, "name": "Compound_48632", "mw": 722.86 }, { "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)CC(C)C)C)(C)CC(C)C.[Br-].[Br-]", "cid": 48634, "name": "Compound_48634", "mw": 778.97 }, { "smiles": "CC1CCCC(C1CCC(C)CCCC(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)CCCC(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", "cid": 48636, "name": "Compound_48636", "mw": 863.13 }, { "smiles": "CC1CCCC(C1CC(C)C[N+](C)(C)CC(=O)NCCCCCCNC(=O)C[N+](C)(C)CC(C)CC2C(CCCC2(C)C)C)(C)C.[Cl-].[Cl-]", "cid": 48638, "name": "Compound_48638", "mw": 720.01 }, { "smiles": "CC1=C(C(CCC1)(C)C)CCC(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)CCC2=C(CCCC2(C)C)C.[Br-].[Br-]", "cid": 48640, "name": "Compound_48640", "mw": 718.83 }, { "smiles": "CC1CCCC(C1CCC(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", "cid": 48642, "name": "Compound_48642", "mw": 722.86 }, { "smiles": "CC1CCCC(C1CCC(C)CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCC(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", "cid": 48644, "name": "Compound_48644", "mw": 778.97 }, { "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCCC(C)CCCC(C)CCCC(C)C.[Br-].[Br-]", "cid": 48646, "name": "Compound_48646", "mw": 839.11 }, { "smiles": "CC1=CC(=C(C=C1[N+](C)(C)C)C(C)C)O.[Br-]", "cid": 48650, "name": "Compound_48650", "mw": 288.23 }, { "smiles": "C[N+](C)(C)C1=CC(=C(C=C1)OC)O.[Br-]", "cid": 48652, "name": "Compound_48652", "mw": 262.15 }, { "smiles": "C[N+](C)(C)C1=CC(=CC(=C1)OC)O.[Br-]", "cid": 48654, "name": "Compound_48654", "mw": 262.15 }, { "smiles": "C[N+](C)(C)C1=C(C=CC(=C1)O)OC.[Br-]", "cid": 48656, "name": "Compound_48656", "mw": 262.15 }, { "smiles": "CN(C)C(=O)OC1=C(C=CC=C1OC)[N+](C)(C)C.[I-]", "cid": 48658, "name": "Compound_48658", "mw": 380.23 }, { "smiles": "CN(C)C(=O)OC1=C(C2=CC=CC=C2C=C1)C[N+](C)(C)C.[Br-]", "cid": 48660, "name": "Compound_48660", "mw": 367.29 }, { "smiles": "C[N+](C)(C)CCC1=CC(=CC=C1)O.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 48662, "name": "Compound_48662", "mw": 408.37 }, { "smiles": "CN(C)C(=O)OC1=C(C=CC(=C1)[N+](C)(C)C)N=NC2=CC=CC=C2.[I-]", "cid": 48663, "name": "Compound_48663", "mw": 454.31 }, { "smiles": "CN(C)C(=O)OC1=CC=CC=C1[N+](C)(C)C.[Br-]", "cid": 48665, "name": "Compound_48665", "mw": 303.2 }, { "smiles": "CC[N+](CC)(CC)CC1=C(C=CC=N1)OC(=O)N(C)C.[Br-]", "cid": 48667, "name": "Compound_48667", "mw": 360.3 }, { "smiles": "CC(=O)OC1=C(N=CC=C1)C[N+](C)(C)C.[Br-]", "cid": 48669, "name": "Compound_48669", "mw": 289.17 }, { "smiles": "C[N+](C)(C)CC1=C(C=CC=N1)OC(=O)C2=CC=CC=C2.[Br-]", "cid": 48671, "name": "Compound_48671", "mw": 351.24 }, { "smiles": "CC(C)N(C(C)C)C(=O)OC1=C(N=CC=C1)C[N+](C)(C)C.[Br-]", "cid": 48673, "name": "Compound_48673", "mw": 374.32 }, { "smiles": "CN(C)C(=O)OC1=C(N=CC=C1)C[N+](C)(C)C.[Br-]", "cid": 48675, "name": "Compound_48675", "mw": 318.21 }, { "smiles": "C[N+](C)(C)CC1=C(C=CC=N1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]", "cid": 48677, "name": "Compound_48677", "mw": 441.37 }, { "smiles": "CC1=CC=C(C=C1)N(C)C(=O)OC2=C(N=CC=C2)C[N+](C)(C)C.[Br-]", "cid": 48679, "name": "Compound_48679", "mw": 394.31 }, { "smiles": "CN(C)C(=O)OC1=C(C=CC(=C1)[N+](C)(C)C)N=NC2=CC=C(C=C2)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]", "cid": 48681, "name": "Compound_48681", "mw": 586.62 }, { "smiles": "CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)OC(=O)N(C)C)C[N+](C)(C)C.[Br-]", "cid": 48683, "name": "Compound_48683", "mw": 429.44 }, { "smiles": "CC1=CC(=CC(=C1)O)[N+](C)(C)C.[Br-]", "cid": 48685, "name": "Compound_48685", "mw": 246.15 }, { "smiles": "CC1=C(C=C(C=C1)O)[N+](C)(C)C.[Br-]", "cid": 48687, "name": "Compound_48687", "mw": 246.15 }, { "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CC(C[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)O)(C)C.[Cl-].[Cl-]", "cid": 48689, "name": "Compound_48689", "mw": 579.83 }, { "smiles": "CN(C)C(=O)SC1=CC=CC(=C1)[N+](C)(C)C.[I-]", "cid": 48691, "name": "Compound_48691", "mw": 366.27 }, { "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCCCCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", "cid": 48693, "name": "Compound_48693", "mw": 722.86 }, { "smiles": "CC[N+](C)(CC)CCCCC[N+](C)(CC)CC.[Br-].[Br-]", "cid": 48695, "name": "Compound_48695", "mw": 404.27 }, { "smiles": "C[NH+]1CCC2=C3[C@@H]1CC4=C(C3=CC=C2)C=C(C=C4)Cl.[Cl-]", "cid": 48697, "name": "Compound_48697", "mw": 306.24 }, { "smiles": "CN1CCC2=C3[C@@H]1CC4=C(C3=CC=C2)C=C(C=C4)Cl", "cid": 48698, "name": "Compound_48698", "mw": 269.77 }, { "smiles": "CC1=CC2=C(C[C@H]3C4=C(CC[NH+]3C)C=CC=C24)C=C1.[Cl-]", "cid": 48699, "name": "Compound_48699", "mw": 285.82 }, { "smiles": "CC1=CC2=C(C[C@H]3C4=C(CCN3C)C=CC=C24)C=C1", "cid": 48700, "name": "Compound_48700", "mw": 249.36 }, { "smiles": "C[NH+]1CCC2=C3[C@@H]1CC4=C(C3=CC=C2)C=C(C=C4)C(F)(F)F.[Cl-]", "cid": 48701, "name": "Compound_48701", "mw": 339.79 }, { "smiles": "CN1CCC2=C3[C@@H]1CC4=C(C3=CC=C2)C=C(C=C4)C(F)(F)F", "cid": 48702, "name": "Compound_48702", "mw": 303.33 }, { "smiles": "C[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC.[Cl-]", "cid": 48703, "name": "Compound_48703", "mw": 377.87 }, { "smiles": "CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC", "cid": 48704, "name": "Compound_48704", "mw": 341.41 }, { "smiles": "C(CCl)O[As](OCCCl)Cl", "cid": 48705, "name": "Compound_48705", "mw": 269.39 }, { "smiles": "C1=COC(=C1)[As](Cl)Cl", "cid": 48706, "name": "Compound_48706", "mw": 212.89 }, { "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)[C@@H](CC(=O)O)C(=O)O", "cid": 48708, "name": "Compound_48708", "mw": 263.2 }, { "smiles": "CC1C2(CCCC(C2)[NH+]1C3CCCC3)C4=CC(=CC=C4)O.[Cl-]", "cid": 48709, "name": "Compound_48709", "mw": 321.89 }, { "smiles": "CC1C2(CCCC(C2)N1C3CCCC3)C4=CC(=CC=C4)O", "cid": 48710, "name": "Compound_48710", "mw": 285.43 }, { "smiles": "CCC1C2(CCCC(C2)[NH+]1C)C3=CC(=CC=C3)OC.[Br-]", "cid": 48711, "name": "Compound_48711", "mw": 340.31 }, { "smiles": "CCC1C2(CCCC(C2)N1C)C3=CC(=CC=C3)OC", "cid": 48712, "name": "Compound_48712", "mw": 259.39 }, { "smiles": "CC1C2CCC(C2(C)C)NC1=O.Cl", "cid": 48713, "name": "Compound_48713", "mw": 203.71 }, { "smiles": "CC1C2CCC(C2(C)C)NC1=O", "cid": 48714, "name": "Compound_48714", "mw": 167.25 }, { "smiles": "CC1C2=C3C(=C(NC3=CC=C2)CN4CCCCC4)CCN1", "cid": 48715, "name": "Compound_48715", "mw": 283.42 }, { "smiles": "CC1CC(CCC(=O)N1)(C)C.Cl", "cid": 48716, "name": "Compound_48716", "mw": 191.7 }, { "smiles": "CC1CC(CCC(=O)N1)(C)C", "cid": 48717, "name": "Compound_48717", "mw": 155.24 }, { "smiles": "CCCC1(CN(C1)CCC2=CC=C(C=C2)N)C3=CC(=CC=C3)OC", "cid": 48718, "name": "Compound_48718", "mw": 324.47 }, { "smiles": "CC1(CNC1)C2=CC(=CC=C2)OC", "cid": 48719, "name": "Compound_48719", "mw": 177.25 }, { "smiles": "CCCCCC1(CNC1)C2=CC(=CC=C2)OC", "cid": 48720, "name": "Compound_48720", "mw": 233.36 }, { "smiles": "CCC(CC)CC1(C(=O)NC(=O)NC1=O)CC(=C)C", "cid": 48721, "name": "Compound_48721", "mw": 266.34 }, { "smiles": "CCC(CC)CC1(C(=O)NC(=O)NC1=O)CC", "cid": 48723, "name": "Compound_48723", "mw": 240.3 }, { "smiles": "CCC(CC)CSCC1(C(=O)NC(=O)NC1=O)CC", "cid": 48725, "name": "Compound_48725", "mw": 286.4 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)SCC", "cid": 48727, "name": "Compound_48727", "mw": 244.32 }, { "smiles": "CCCCCC(CC)C1(C(=O)NC(=O)NC1=O)CC", "cid": 48729, "name": "Compound_48729", "mw": 268.36 }, { "smiles": "CCCCC(CC)CC1(C(=O)NC(=O)NC1=O)CC", "cid": 48731, "name": "Compound_48731", "mw": 268.36 }, { "smiles": "CCC(=CCC1(C(=O)NC(=O)NC1=O)CC)CC", "cid": 48732, "name": "Compound_48732", "mw": 252.31 }, { "smiles": "CCC(=CC)C1(C(=O)NC(=O)NC1=O)CC", "cid": 48733, "name": "Compound_48733", "mw": 224.26 }, { "smiles": "CCC(CC)C1(C(=O)NC(=O)N(C1=O)C)CC", "cid": 48734, "name": "Compound_48734", "mw": 240.3 }, { "smiles": "CCC(CC)C1(C(=O)NC(=O)NC1=O)CC", "cid": 48736, "name": "Compound_48736", "mw": 226.28 }, { "smiles": "CCC(CC)C(C1(C(=O)NC(=O)NC1=O)CC)SCC", "cid": 48740, "name": "Compound_48740", "mw": 300.42 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C)CSCC", "cid": 48744, "name": "Compound_48744", "mw": 244.32 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C(C)C)SCC", "cid": 48746, "name": "Compound_48746", "mw": 272.37 }, { "smiles": "CCCCC(CC)CC1(C(=O)NC(=O)NC1=O)C", "cid": 48748, "name": "Compound_48748", "mw": 254.33 }, { "smiles": "CCCCCCSCC1(C(=O)NC(=O)NC1=O)CC", "cid": 48750, "name": "Compound_48750", "mw": 286.4 }, { "smiles": "CCC1(C(=O)NC(=NC1=O)N)CC=C(C)C", "cid": 48751, "name": "Compound_48751", "mw": 223.28 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C=C(C)C", "cid": 48752, "name": "Compound_48752", "mw": 210.23 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)COCC(C)C", "cid": 48753, "name": "Compound_48753", "mw": 242.27 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C)CC(C)C", "cid": 48754, "name": "Compound_48754", "mw": 226.28 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C2=CC=CC=C2)CC(C)C", "cid": 48755, "name": "Compound_48755", "mw": 288.35 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CSCC(C)C", "cid": 48757, "name": "Compound_48757", "mw": 258.34 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C=CC(C)C", "cid": 48758, "name": "Compound_48758", "mw": 224.26 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)OCCC(C)C", "cid": 48759, "name": "Compound_48759", "mw": 270.33 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C2=CC=CC=C2)CCC(C)C", "cid": 48762, "name": "Compound_48762", "mw": 302.37 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)SCCC(C)C", "cid": 48764, "name": "Compound_48764", "mw": 286.4 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CSCCC(C)C", "cid": 48768, "name": "Compound_48768", "mw": 272.37 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(=C)C", "cid": 48771, "name": "Compound_48771", "mw": 196.21 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C)C(=C)C", "cid": 48772, "name": "Compound_48772", "mw": 210.23 }, { "smiles": "CCN1C(=O)C(C(=O)NC1=O)(C)C(C)C", "cid": 48775, "name": "Compound_48775", "mw": 212.25 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C)CSC(C)C", "cid": 48777, "name": "Compound_48777", "mw": 258.34 }, { "smiles": "CCC(C1(C(=O)NC(=O)NC1=O)CC)SC(C)C", "cid": 48779, "name": "Compound_48779", "mw": 272.37 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CCOC", "cid": 48781, "name": "Compound_48781", "mw": 214.22 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)COC", "cid": 48782, "name": "Compound_48782", "mw": 200.19 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC(=C)C", "cid": 48783, "name": "Compound_48783", "mw": 210.23 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)C=C", "cid": 48785, "name": "Compound_48785", "mw": 210.23 }, { "smiles": "CCCC(C)SCC1(C(=O)NC(=O)NC1=O)CC", "cid": 48792, "name": "Compound_48792", "mw": 272.37 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)(CC)C#C", "cid": 48794, "name": "Compound_48794", "mw": 236.27 }, { "smiles": "CCCCCCC(C)C1(C(=O)NC(=O)NC1=O)CC", "cid": 48796, "name": "Compound_48796", "mw": 268.36 }, { "smiles": "CCCC(C)CCCC1(C(=O)NC(=O)NC1=O)CC", "cid": 48798, "name": "Compound_48798", "mw": 268.36 }, { "smiles": "CCCCC=C(C)C1(C(=O)NC(=O)NC1=O)CC", "cid": 48799, "name": "Compound_48799", "mw": 252.31 }, { "smiles": "CCC=C(C)C1(C(=O)NC(=O)N(C1=O)C)CC", "cid": 48801, "name": "Compound_48801", "mw": 238.29 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C)CC=C(C)C", "cid": 48802, "name": "Compound_48802", "mw": 238.29 }, { "smiles": "CCCCC(C)C1(C(=O)NC(=O)N(C1=O)C)CC", "cid": 48803, "name": "Compound_48803", "mw": 254.33 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C)C(=CC)C", "cid": 48804, "name": "Compound_48804", "mw": 224.26 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)(C)[N+](=O)[O-]", "cid": 48805, "name": "Compound_48805", "mw": 243.22 }, { "smiles": "CCCCCC1(C(=O)NC(=O)N(C1=O)C)CC", "cid": 48806, "name": "Compound_48806", "mw": 240.3 }, { "smiles": "CCCCC(C)C1(C(=O)NC(=O)NC1=O)CC", "cid": 48807, "name": "Compound_48807", "mw": 240.3 }, { "smiles": "CCCC(C)CC1(C(=O)NC(=O)NC1=O)CC", "cid": 48809, "name": "Compound_48809", "mw": 240.3 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CCCC(C)C", "cid": 48811, "name": "Compound_48811", "mw": 240.3 }, { "smiles": "CCCSCC1(C(=O)NC(=O)N(C1=O)C)CC", "cid": 48814, "name": "Compound_48814", "mw": 258.34 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC3=CC=CC=C32", "cid": 48815, "name": "Compound_48815", "mw": 282.3 }, { "smiles": "CN(C)CC12CC3CC(C1)CC(C3)C2Br.CN(C)CC12CC3CC(C1)CC(C3)C2Br.O.Cl.Cl", "cid": 48816, "name": "Compound_48816", "mw": 635.4 }, { "smiles": "CN(C)CC12CC3CC(C1)CC(C3)C2Br", "cid": 48817, "name": "Compound_48817", "mw": 272.23 }, { "smiles": "CN(CC=C)N=NC1=CC=C(C=C1)C(=O)N", "cid": 48819, "name": "Compound_48819", "mw": 218.26 }, { "smiles": "CN(C)N=NC1=CC(=CC(=C1)C#N)C#N", "cid": 48820, "name": "Compound_48820", "mw": 199.22 }, { "smiles": "CCCC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2", "cid": 48821, "name": "Compound_48821", "mw": 260.29 }, { "smiles": "CCOC(C)C1(C(=O)NC(=O)NC1=O)CCC(C)C", "cid": 48822, "name": "Compound_48822", "mw": 270.33 }, { "smiles": "CC1C2(CCCC(C2)[NH+]1C3CCCCC3)C4=CC(=CC=C4)O.[Cl-]", "cid": 48823, "name": "Compound_48823", "mw": 335.92 }, { "smiles": "CC1C2(CCCC(C2)N1C3CCCCC3)C4=CC(=CC=C4)O", "cid": 48824, "name": "Compound_48824", "mw": 299.46 }, { "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCOCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Cl-].[Cl-]", "cid": 48825, "name": "Compound_48825", "mw": 593.85 }, { "smiles": "CC1=C(C(=CC=C1)[N+](C)(C)C)OC(=O)N(C)C.[Br-]", "cid": 48827, "name": "Compound_48827", "mw": 317.23 }, { "smiles": "CC1CCCC(C1CCC(C)[N+](C)(CCCCCC[N+](C)(CCO)C(C)CCC2C(CCCC2(C)C)C)CCO)(C)C.[Br-].[Br-]", "cid": 48828, "name": "Compound_48828", "mw": 754.86 }, { "smiles": "CC[N+](C)(CCCCCC[N+](C)(CC)C(C)CCC1C(CCCC1(C)C)C)C(C)CCC2C(CCCC2(C)C)C.[Br-].[Br-]", "cid": 48830, "name": "Compound_48830", "mw": 722.86 }, { "smiles": "CC1CCC(C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC2C(CCC2C(C)C)C)C(C)C.[Br-].[Br-]", "cid": 48832, "name": "Compound_48832", "mw": 694.81 }, { "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CC(=O)NCCNC(=O)C[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Cl-].[Cl-]", "cid": 48834, "name": "Compound_48834", "mw": 663.9 }, { "smiles": "CCN(C)C(C)C1COC2=CC=CC=C2O1", "cid": 48836, "name": "Compound_48836", "mw": 221.3 }, { "smiles": "CC(C)NC(C)C1COC2=CC=CC=C2O1", "cid": 48837, "name": "Compound_48837", "mw": 221.3 }, { "smiles": "CC(C1COC2=CC=CC=C2O1)NC", "cid": 48838, "name": "Compound_48838", "mw": 193.25 }, { "smiles": "CC(C1COC2=CC=CC=C2O1)N3CCN(CC3)C", "cid": 48839, "name": "Compound_48839", "mw": 262.35 }, { "smiles": "CC(C1COC2=CC=CC=C2O1)NCC(C)(C)C", "cid": 48840, "name": "Compound_48840", "mw": 249.35 }, { "smiles": "CC(C1COC2=CC=CC=C2O1)N3CCCCC3", "cid": 48841, "name": "Compound_48841", "mw": 247.34 }, { "smiles": "CCCNC(C)C1COC2=CC=CC=C2O1", "cid": 48842, "name": "Compound_48842", "mw": 221.3 }, { "smiles": "CC(C1COC2=CC=CC=C2O1)N3CCCC3", "cid": 48843, "name": "Compound_48843", "mw": 233.31 }, { "smiles": "CCN(CC)CCNC(=O)CC1(OC2=CC=CC=C2O1)C3=CC=CC=C3.Cl", "cid": 48844, "name": "Compound_48844", "mw": 390.91 }, { "smiles": "CCN(CC)CCNC(=O)CC1(OC2=CC=CC=C2O1)C3=CC=CC=C3", "cid": 48845, "name": "Compound_48845", "mw": 354.45 }, { "smiles": "CC(=O)NC1=CC=CC(=C1)C(=O)O", "cid": 48847, "name": "Compound_48847", "mw": 179.17 }, { "smiles": "CCCCCCC(=O)NC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I", "cid": 48848, "name": "Compound_48848", "mw": 684.05 }, { "smiles": "CCCCCC(=O)NC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I", "cid": 48849, "name": "Compound_48849", "mw": 670.02 }, { "smiles": "CCCCCCCC(=O)NC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I", "cid": 48850, "name": "Compound_48850", "mw": 698.08 }, { "smiles": "CCCCC(=O)NC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I", "cid": 48851, "name": "Compound_48851", "mw": 656.0 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)OCC=C.[Cl-]", "cid": 48852, "name": "Compound_48852", "mw": 353.89 }, { "smiles": "C[NH+](C)CC[NH+]=C(C1=CC=C(C=C1)OC)N.[Cl-].[Cl-]", "cid": 48853, "name": "Compound_48853", "mw": 294.23 }, { "smiles": "CN(C)CCN=C(C1=CC=C(C=C1)OC)N", "cid": 48854, "name": "Compound_48854", "mw": 221.3 }, { "smiles": "CCCOC1=CC=C(C=C1)C(=[NH+]CC[NH+](C)C)N.[Cl-].[Cl-]", "cid": 48855, "name": "Compound_48855", "mw": 322.28 }, { "smiles": "CCCOC1=CC=C(C=C1)C(=NCCN(C)C)N", "cid": 48856, "name": "Compound_48856", "mw": 249.36 }, { "smiles": "CCN(CC)CCN(C1=C(C=CC=C1C)C)C(=O)C", "cid": 48857, "name": "Compound_48857", "mw": 262.4 }, { "smiles": "CC1(OCC(CO1)(CO)NC2=NC(=NC(=N2)N3CC3)N4CC4)C", "cid": 48858, "name": "Compound_48858", "mw": 322.37 }, { "smiles": "CC1(OCC(CO1)NC2=NC(=NC(=N2)N3CC3)N4CC4)C", "cid": 48859, "name": "Compound_48859", "mw": 292.34 }, { "smiles": "CC1(OCC(CO1)N(C)C2=NC(=NC(=N2)N3CC3)N4CC4)C", "cid": 48860, "name": "Compound_48860", "mw": 306.37 }, { "smiles": "CCN(C1COC(OC1)(C)C)C2=NC(=NC(=N2)N3CC3)N4CC4", "cid": 48861, "name": "Compound_48861", "mw": 320.4 }, { "smiles": "COC1=C(C=C(C=C1)C2OCC(CO2)(CO)NC3=NC(=NC(=N3)N4CC4)N5CC5)OC", "cid": 48862, "name": "Compound_48862", "mw": 430.47 }, { "smiles": "CC(C)C1OCC(CO1)(CO)NC2=NC(=NC(=N2)N3CC3)N4CC4", "cid": 48863, "name": "Compound_48863", "mw": 336.4 }, { "smiles": "C1CN1C2=NC(=NC(=N2)NC3(COC(OC3)C4=CC=CO4)CO)N5CC5", "cid": 48864, "name": "Compound_48864", "mw": 360.37 }, { "smiles": "CCOCCN=C(NC#N)NC1=CN=CC=C1", "cid": 48865, "name": "Compound_48865", "mw": 233.28 }, { "smiles": "CCN(CC)CCN=C(NC#N)NC1=CN=CC=C1", "cid": 48866, "name": "Compound_48866", "mw": 260.35 }, { "smiles": "CC(C)CC(C)N=C(NC#N)NC1=CC=NC=C1", "cid": 48867, "name": "Compound_48867", "mw": 245.33 }, { "smiles": "CCC(C)C(C)N=C(NC#N)NC1=CC=NC=C1", "cid": 48868, "name": "Compound_48868", "mw": 245.33 }, { "smiles": "CCC(C(C)C)N=C(NC#N)NC1=CC=NC=C1", "cid": 48869, "name": "Compound_48869", "mw": 245.33 }, { "smiles": "CC(C)C(C(C)C)N=C(NC#N)NC1=CC=NC=C1", "cid": 48870, "name": "Compound_48870", "mw": 259.36 }, { "smiles": "CC(C1CC1)N=C(NC#N)NC2=CC=NC=C2", "cid": 48871, "name": "Compound_48871", "mw": 229.29 }, { "smiles": "C1CC1C(C2CC2)N=C(NC#N)NC3=CC=NC=C3", "cid": 48872, "name": "Compound_48872", "mw": 255.33 }, { "smiles": "C1CCC(CC1)N=C(NC#N)NC2=CC=NC=C2", "cid": 48873, "name": "Compound_48873", "mw": 243.31 }, { "smiles": "CCC(C)(CC)N=C(NC#N)NC1=CC=NC=C1", "cid": 48874, "name": "Compound_48874", "mw": 245.33 }, { "smiles": "CC(C1=CC=CC=C1)N=C(NC#N)NC2=CC=NC=C2", "cid": 48875, "name": "Compound_48875", "mw": 265.32 }, { "smiles": "C1CCC(CC1)N=C(NC#N)NC2=CC=CC=N2", "cid": 48876, "name": "Compound_48876", "mw": 243.31 }, { "smiles": "CC(C)(C)N=C(NC#N)NC1=NC=C(C=C1)Cl", "cid": 48877, "name": "Compound_48877", "mw": 251.72 }, { "smiles": "CC(C)(C)N=C(NC1=CN=CC=C1)NO", "cid": 48878, "name": "Compound_48878", "mw": 208.27 }, { "smiles": "CCC(C)(C)N=C(NC1=CN=CC=C1)NO", "cid": 48879, "name": "Compound_48879", "mw": 222.29 }, { "smiles": "CCC(C)(C)N=C(NC1=CN=CC=C1)NC(=O)OCC", "cid": 48880, "name": "Compound_48880", "mw": 278.36 }, { "smiles": "CCC(C)(C)N=C(NC=O)NC1=CN=CC=C1", "cid": 48881, "name": "Compound_48881", "mw": 234.3 }, { "smiles": "CCC(C)(C)N=C(NC1=CN=CC=C1)NC2=NC=CN=C2", "cid": 48882, "name": "Compound_48882", "mw": 284.37 }, { "smiles": "CCC(C)(C)[NH+]=C(NC1=C[NH+]=CC=C1)NC2=NC=CC=N2.[Cl-].[Cl-]", "cid": 48883, "name": "Compound_48883", "mw": 357.29 }, { "smiles": "CCC(C)(C)N=C(NC1=CN=CC=C1)NC2=NC=CC=N2", "cid": 48884, "name": "Compound_48884", "mw": 284.37 }, { "smiles": "CC(C)(C)NC(=NCC1=CC=CC=N1)NC#N", "cid": 48885, "name": "Compound_48885", "mw": 231.3 }, { "smiles": "CC(C)(C)NC(=NCCC1=CC=CC=N1)NC#N", "cid": 48886, "name": "Compound_48886", "mw": 245.33 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=C(O2)C(=CC(=C3)Cl)Cl", "cid": 48888, "name": "Compound_48888", "mw": 287.53 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=CC(=C(C(=C3O2)Cl)Cl)Cl", "cid": 48889, "name": "Compound_48889", "mw": 321.97 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "cid": 48890, "name": "Compound_48890", "mw": 356.42 }, { "smiles": "CC1=C2C(=CC=C1)C=C3C=CC4=CC=CC=C4C3=N2", "cid": 48891, "name": "Compound_48891", "mw": 243.31 }, { "smiles": "CC(C(C1=CC=CC=C1O)O)[NH3+].[Cl-]", "cid": 48892, "name": "Compound_48892", "mw": 203.67 }, { "smiles": "CC(C(C1=CC=CC=C1O)O)N", "cid": 48893, "name": "Compound_48893", "mw": 167.21 }, { "smiles": "CC(C(C1=CC=CC=C1OC)O)[NH3+].[Cl-]", "cid": 48894, "name": "Compound_48894", "mw": 217.7 }, { "smiles": "CC(C(C1=CC=CC=C1OC)O)N", "cid": 48895, "name": "Compound_48895", "mw": 181.23 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CC2=CC=CC=C2)CC(C3=CC=CC=C3)O.[Cl-]", "cid": 48896, "name": "Compound_48896", "mw": 353.89 }, { "smiles": "C1=CC=C(C=C1)CN(CC2=CC=CC=C2)CC(C3=CC=CC=C3)O", "cid": 48897, "name": "Compound_48897", "mw": 317.43 }, { "smiles": "CC(C)C(C1=CC(=C(C=C1)OC)OC)O", "cid": 48898, "name": "Compound_48898", "mw": 210.27 }, { "smiles": "CC(C)[NH2+]CC(C1=CC(=CC=C1)F)O.[Br-]", "cid": 48899, "name": "Compound_48899", "mw": 278.16 }, { "smiles": "CC(C)NCC(C1=CC(=CC=C1)F)O", "cid": 48900, "name": "Compound_48900", "mw": 197.25 }, { "smiles": "CCC[NH2+]CC(C1=CC(=CC=C1)F)O.[Br-]", "cid": 48901, "name": "Compound_48901", "mw": 278.16 }, { "smiles": "CCCNCC(C1=CC(=CC=C1)F)O", "cid": 48902, "name": "Compound_48902", "mw": 197.25 }, { "smiles": "CC(C1=CC2=C(C=C1)N=C(O2)C3=CC=C(C=C3)F)C(=O)O", "cid": 48905, "name": "Compound_48905", "mw": 285.27 }, { "smiles": "CN(C)CC(C1=CC=CC=C1)OC(=O)C2=CC=C(C=C2)N", "cid": 48908, "name": "Compound_48908", "mw": 284.36 }, { "smiles": "CCCCCCC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O", "cid": 48909, "name": "Compound_48909", "mw": 484.55 }, { "smiles": "CCCCCCC(C)NCCOC(=O)C1=CC=C(C=C1)N", "cid": 48910, "name": "Compound_48910", "mw": 292.42 }, { "smiles": "CCCCCCC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.OS(=O)(=O)[O-]", "cid": 48911, "name": "Compound_48911", "mw": 390.5 }, { "smiles": "CCCCCCC(C)NCCOC(=O)C1=CC=C(C=C1)N.CCCCCCC(C)NCCOC(=O)C1=CC=C(C=C1)N.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 48912, "name": "Compound_48912", "mw": 734.93 }, { "smiles": "C1=CC=C(C=C1)C(CN)OC(=O)C2=CC=CC=C2", "cid": 48913, "name": "Compound_48913", "mw": 241.29 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2C(=O)C3=CC=CC=C3.[Cl-]", "cid": 48915, "name": "Compound_48915", "mw": 401.93 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=CC=C2C(=O)C3=CC=CC=C3", "cid": 48916, "name": "Compound_48916", "mw": 365.47 }, { "smiles": "C[NH+](CCOC(=O)C1=CC=CC=C1)CC2=CC=CC=C2.[Cl-]", "cid": 48917, "name": "Compound_48917", "mw": 305.8 }, { "smiles": "CN(CCOC(=O)C1=CC=CC=C1)CC2=CC=CC=C2", "cid": 48918, "name": "Compound_48918", "mw": 269.34 }, { "smiles": "C[NH+](CCCOC(=O)C1=CC=CC=C1)CC2=CC=CC=C2.[Cl-]", "cid": 48919, "name": "Compound_48919", "mw": 319.83 }, { "smiles": "CN(CCCOC(=O)C1=CC=CC=C1)CC2=CC=CC=C2", "cid": 48920, "name": "Compound_48920", "mw": 283.37 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3.[Cl-]", "cid": 48921, "name": "Compound_48921", "mw": 403.95 }, { "smiles": "C(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC=O)I", "cid": 48922, "name": "Compound_48922", "mw": 585.86 }, { "smiles": "CC1CC([NH+](C(C1)C)CCCOC(=O)C2=CC=CC=C2)C.[Cl-]", "cid": 48925, "name": "Compound_48925", "mw": 325.88 }, { "smiles": "CC1CC(N(C(C1)C)CCCOC(=O)C2=CC=CC=C2)C", "cid": 48926, "name": "Compound_48926", "mw": 289.42 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)OC3=CC=CC=C3.[Cl-]", "cid": 48927, "name": "Compound_48927", "mw": 389.92 }, { "smiles": "C1CCN(CC1)CC(C2=CC=CC=C2)OC(=O)C3=CC=CC=C3", "cid": 48928, "name": "Compound_48928", "mw": 309.41 }, { "smiles": "C1CC[NH+](CC1)CCCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48929, "name": "Compound_48929", "mw": 283.8 }, { "smiles": "C1CCN(CC1)CCCOC(=O)C2=CC=CC=C2", "cid": 48930, "name": "Compound_48930", "mw": 247.34 }, { "smiles": "C1CC[NH2+]C(C1)CCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48931, "name": "Compound_48931", "mw": 269.77 }, { "smiles": "C1CCNC(C1)CCOC(=O)C2=CC=CC=C2", "cid": 48932, "name": "Compound_48932", "mw": 233.31 }, { "smiles": "CCCOC1=CC=C(C=C1)C(=O)OCCC[NH+]2CCCCC2C.[Cl-]", "cid": 48933, "name": "Compound_48933", "mw": 355.91 }, { "smiles": "CCCC1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48934, "name": "Compound_48934", "mw": 325.88 }, { "smiles": "CCCC1CCCCN1CCCOC(=O)C2=CC=CC=C2", "cid": 48935, "name": "Compound_48935", "mw": 289.42 }, { "smiles": "CCCCN(CCCC)CCOC(=O)C1=CC=CC=C1SCCC", "cid": 48936, "name": "Compound_48936", "mw": 351.56 }, { "smiles": "CCCSC1=CC=CC(=C1)C(=O)OCCN(CC)CC", "cid": 48937, "name": "Compound_48937", "mw": 295.45 }, { "smiles": "CCCSC1=CC=CC=C1C(=O)OCCN(CC)CC", "cid": 48938, "name": "Compound_48938", "mw": 295.45 }, { "smiles": "CCCSC1=CC=CC(=C1)C(=O)OCCCN(CC)CC", "cid": 48939, "name": "Compound_48939", "mw": 309.48 }, { "smiles": "CCCSC1=CC=CC=C1C(=O)OCCCN(CC)CC", "cid": 48940, "name": "Compound_48940", "mw": 309.48 }, { "smiles": "CCCSC1=CC=CC(=C1)C(=O)OCCN2CCCCC2", "cid": 48941, "name": "Compound_48941", "mw": 307.46 }, { "smiles": "CCCSC1=CC=CC=C1C(=O)OCCN2CCCCC2", "cid": 48942, "name": "Compound_48942", "mw": 307.46 }, { "smiles": "CC(C1=CN=CC=C1)OC(=O)C2=CC=CC=C2", "cid": 48943, "name": "Compound_48943", "mw": 227.26 }, { "smiles": "C1CC[NH+](C1)CCCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48944, "name": "Compound_48944", "mw": 269.77 }, { "smiles": "C1CCN(C1)CCCOC(=O)C2=CC=CC=C2", "cid": 48945, "name": "Compound_48945", "mw": 233.31 }, { "smiles": "C[NH+](CCC1=CC=CC=C1)CCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48946, "name": "Compound_48946", "mw": 319.83 }, { "smiles": "CN(CCC1=CC=CC=C1)CCOC(=O)C2=CC=CC=C2", "cid": 48947, "name": "Compound_48947", "mw": 283.37 }, { "smiles": "C[NH+](CCCOC(=O)C1=CC=CC=C1)CCC2=CC=CC=C2.[Cl-]", "cid": 48948, "name": "Compound_48948", "mw": 333.86 }, { "smiles": "CN(CCCOC(=O)C1=CC=CC=C1)CCC2=CC=CC=C2", "cid": 48949, "name": "Compound_48949", "mw": 297.4 }, { "smiles": "C[NH+](CCCCC1=CC=CC=C1)CCCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48950, "name": "Compound_48950", "mw": 361.91 }, { "smiles": "CN(CCCCC1=CC=CC=C1)CCCOC(=O)C2=CC=CC=C2", "cid": 48951, "name": "Compound_48951", "mw": 325.45 }, { "smiles": "C[NH+](CCCC1=CC=CC=C1)CCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48952, "name": "Compound_48952", "mw": 333.86 }, { "smiles": "CN(CCCC1=CC=CC=C1)CCOC(=O)C2=CC=CC=C2", "cid": 48953, "name": "Compound_48953", "mw": 297.4 }, { "smiles": "C[NH+](CCCC1=CC=CC=C1)CCCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48954, "name": "Compound_48954", "mw": 347.89 }, { "smiles": "CN(CCCC1=CC=CC=C1)CCCOC(=O)C2=CC=CC=C2", "cid": 48955, "name": "Compound_48955", "mw": 311.42 }, { "smiles": "CC1CC[NH+](CC1)C(C)CCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48956, "name": "Compound_48956", "mw": 311.85 }, { "smiles": "CC1CCCC[NH+]1CCCCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48957, "name": "Compound_48957", "mw": 311.85 }, { "smiles": "CC1CCC[NH+](C1)CCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48958, "name": "Compound_48958", "mw": 283.8 }, { "smiles": "CC1CCCN(C1)CCOC(=O)C2=CC=CC=C2", "cid": 48959, "name": "Compound_48959", "mw": 247.34 }, { "smiles": "CC1CCCC[NH+]1CCCCCCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48960, "name": "Compound_48960", "mw": 339.91 }, { "smiles": "CC1CCCC[NH+]1CCCCCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48961, "name": "Compound_48961", "mw": 325.88 }, { "smiles": "CC1CCC[NH+](C1)CCCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48962, "name": "Compound_48962", "mw": 297.83 }, { "smiles": "CC1CCCN(C1)CCCOC(=O)C2=CC=CC=C2", "cid": 48963, "name": "Compound_48963", "mw": 261.37 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC(=CC=C1)SC", "cid": 48964, "name": "Compound_48964", "mw": 267.39 }, { "smiles": "CCN(CC)CCCOC(=O)C1=CC(=CC=C1)SC", "cid": 48965, "name": "Compound_48965", "mw": 281.42 }, { "smiles": "CCCCCC1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48966, "name": "Compound_48966", "mw": 353.93 }, { "smiles": "CCCCCC1CC[NH+](CC1)CCCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48967, "name": "Compound_48967", "mw": 353.93 }, { "smiles": "CCCCCC1CCN(CC1)CCCOC(=O)C2=CC=CC=C2", "cid": 48968, "name": "Compound_48968", "mw": 317.47 }, { "smiles": "C[NH+](C)CCCOC(=O)C1=CC=C(C=C1)OCCC2=CC=CC=C2.[Cl-]", "cid": 48969, "name": "Compound_48969", "mw": 363.88 }, { "smiles": "CN(C)CCCOC(=O)C1=CC=C(C=C1)OCCC2=CC=CC=C2", "cid": 48970, "name": "Compound_48970", "mw": 327.42 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)OCCC3=CC=CC=C3.[Cl-]", "cid": 48971, "name": "Compound_48971", "mw": 417.98 }, { "smiles": "CC1CCC([NH+](C1)CCCOC(=O)C2=CC=CC=C2)C.[Cl-]", "cid": 48972, "name": "Compound_48972", "mw": 311.85 }, { "smiles": "CC1CCC(N(C1)CCCOC(=O)C2=CC=CC=C2)C", "cid": 48973, "name": "Compound_48973", "mw": 275.39 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=CC(=C1O)C.[Cl-]", "cid": 48974, "name": "Compound_48974", "mw": 287.79 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=CC(=C1O)C", "cid": 48975, "name": "Compound_48975", "mw": 251.33 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2O.[Cl-]", "cid": 48976, "name": "Compound_48976", "mw": 313.83 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)O.[Cl-]", "cid": 48977, "name": "Compound_48977", "mw": 313.83 }, { "smiles": "CC1CC([NH+](C(C1)C)CCCOC(=O)C2=CC=CC=C2O)C.[Cl-]", "cid": 48978, "name": "Compound_48978", "mw": 341.88 }, { "smiles": "CC1CC(N(C(C1)C)CCCOC(=O)C2=CC=CC=C2O)C", "cid": 48979, "name": "Compound_48979", "mw": 305.42 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2I.[Cl-]", "cid": 48980, "name": "Compound_48980", "mw": 423.72 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)I.[Cl-]", "cid": 48981, "name": "Compound_48981", "mw": 423.72 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)OCC(C)C.[Cl-]", "cid": 48982, "name": "Compound_48982", "mw": 369.93 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)OCCC(C)C.[Cl-]", "cid": 48983, "name": "Compound_48983", "mw": 383.96 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OCCC(C)C", "cid": 48984, "name": "Compound_48984", "mw": 347.5 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)OC(C)C.[Cl-]", "cid": 48985, "name": "Compound_48985", "mw": 355.91 }, { "smiles": "CCC(COC(=O)C1=CC=CC=C1)[NH2+]C(C)C.[Cl-]", "cid": 48986, "name": "Compound_48986", "mw": 271.79 }, { "smiles": "CCC(COC(=O)C1=CC=CC=C1)NC(C)C", "cid": 48987, "name": "Compound_48987", "mw": 235.33 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)C(C)C.[Cl-]", "cid": 48988, "name": "Compound_48988", "mw": 339.91 }, { "smiles": "CC(C)C1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48989, "name": "Compound_48989", "mw": 325.88 }, { "smiles": "CC(C)C1CC[NH+](CC1)CCCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48990, "name": "Compound_48990", "mw": 325.88 }, { "smiles": "CC(C)C1CCN(CC1)CCCOC(=O)C2=CC=CC=C2", "cid": 48991, "name": "Compound_48991", "mw": 289.42 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2S.[Cl-]", "cid": 48992, "name": "Compound_48992", "mw": 329.89 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=CC=C2S", "cid": 48993, "name": "Compound_48993", "mw": 293.43 }, { "smiles": "CC1CCCC[NH+]1CC(C)OC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48994, "name": "Compound_48994", "mw": 297.83 }, { "smiles": "CC1CCC[NH+](C1)CC(C)OC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48995, "name": "Compound_48995", "mw": 297.83 }, { "smiles": "CC1CCCN(C1)CC(C)OC(=O)C2=CC=CC=C2", "cid": 48996, "name": "Compound_48996", "mw": 261.37 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)C.[Cl-]", "cid": 48997, "name": "Compound_48997", "mw": 311.85 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)C", "cid": 48998, "name": "Compound_48998", "mw": 275.39 }, { "smiles": "CC1CCC[NH+](C1)CCC(C)OC(=O)C2=CC=CC=C2.[Cl-]", "cid": 48999, "name": "Compound_48999", "mw": 311.85 }, { "smiles": "CC1CCCN(C1)CCC(C)OC(=O)C2=CC=CC=C2", "cid": 49000, "name": "Compound_49000", "mw": 275.39 }, { "smiles": "CCCCC(C)OC1=CC=C(C=C1)C(=O)OCCC[NH+]2CCCCC2C.[Cl-]", "cid": 49001, "name": "Compound_49001", "mw": 397.99 }, { "smiles": "CCC(COC(=O)C1=CC=CC=C1)[NH2+]C2CCCC2.[Cl-]", "cid": 49002, "name": "Compound_49002", "mw": 297.83 }, { "smiles": "CCC(COC(=O)C1=CC=CC=C1)NC2CCCC2", "cid": 49003, "name": "Compound_49003", "mw": 261.37 }, { "smiles": "CC(C)(C[NH2+]C1CCCC1)OC(=O)C2=CC=CC=C2.[Cl-]", "cid": 49004, "name": "Compound_49004", "mw": 297.83 }, { "smiles": "CC(C)(CNC1CCCC1)OC(=O)C2=CC=CC=C2", "cid": 49005, "name": "Compound_49005", "mw": 261.36 }, { "smiles": "CC(C[NH2+]C1CCCC1)OC(=O)C2=CC=CC=C2.[Cl-]", "cid": 49006, "name": "Compound_49006", "mw": 283.8 }, { "smiles": "CC(CNC1CCCC1)OC(=O)C2=CC=CC=C2", "cid": 49007, "name": "Compound_49007", "mw": 247.34 }, { "smiles": "CC(COC(=O)C1=CC=CC=C1)[NH2+]C2CCCC2.[Cl-]", "cid": 49008, "name": "Compound_49008", "mw": 283.8 }, { "smiles": "CC(COC(=O)C1=CC=CC=C1)NC2CCCC2", "cid": 49009, "name": "Compound_49009", "mw": 247.34 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CCOC(=O)C2=CC=CC=C2)CC3=CC=CC=C3.[Cl-]", "cid": 49012, "name": "Compound_49012", "mw": 381.9 }, { "smiles": "C1=CC=C(C=C1)CN(CCOC(=O)C2=CC=CC=C2)CC3=CC=CC=C3", "cid": 49013, "name": "Compound_49013", "mw": 345.44 }, { "smiles": "CCCC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)CCC)I", "cid": 49014, "name": "Compound_49014", "mw": 670.02 }, { "smiles": "CCCCCC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)CCCCC)I", "cid": 49015, "name": "Compound_49015", "mw": 726.13 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)OCC(CO)O", "cid": 49016, "name": "Compound_49016", "mw": 240.25 }, { "smiles": "COC(=O)C1=CC(=CC=C1)OCC(CO)O", "cid": 49017, "name": "Compound_49017", "mw": 226.23 }, { "smiles": "CCCOC(=O)C1=CC=C(C=C1)OCC(CO)O", "cid": 49018, "name": "Compound_49018", "mw": 254.28 }, { "smiles": "CN(C)CC(C1=CC(=C(C=C1)OC)OC)OC(=O)C2=CC=CC=C2", "cid": 49019, "name": "Compound_49019", "mw": 329.4 }, { "smiles": "CN(C)CC(C1=CC=C(C=C1)OC)OC(=O)C2=CC=CC=C2", "cid": 49020, "name": "Compound_49020", "mw": 299.37 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)Br.[Cl-]", "cid": 49021, "name": "Compound_49021", "mw": 376.72 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCC(C)(C)C[NH+]2CCC(CC2)C.[Cl-]", "cid": 49022, "name": "Compound_49022", "mw": 397.99 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCC(C)(C)CN2CCC(CC2)C", "cid": 49023, "name": "Compound_49023", "mw": 361.53 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCC[NH+]2C(CCCC2C)C.[Cl-]", "cid": 49024, "name": "Compound_49024", "mw": 383.96 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCCN2C(CCCC2C)C", "cid": 49025, "name": "Compound_49025", "mw": 347.5 }, { "smiles": "CCCCOC1=CC(=C(C=C1)C(=O)OCCC[NH+]2CCCCC2C)O.[Cl-]", "cid": 49026, "name": "Compound_49026", "mw": 385.93 }, { "smiles": "CCCCOC1=CC(=C(C=C1)C(=O)OCCCN2CCCCC2C)O", "cid": 49027, "name": "Compound_49027", "mw": 349.47 }, { "smiles": "CCCCOC1=C(C=C(C=C1)C(=O)OCCC[NH+](C)C)C.[Cl-]", "cid": 49028, "name": "Compound_49028", "mw": 329.87 }, { "smiles": "CCCCOC1=C(C=C(C=C1)C(=O)OCCCN(C)C)C", "cid": 49029, "name": "Compound_49029", "mw": 293.41 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OC(C)C[NH+]2CCCCC2C.[Cl-]", "cid": 49030, "name": "Compound_49030", "mw": 369.93 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OC(C)CN2CCCCC2C", "cid": 49031, "name": "Compound_49031", "mw": 333.47 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCC(C)[NH+]2CCCC(C2)C.[Cl-]", "cid": 49032, "name": "Compound_49032", "mw": 383.96 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCC(C)N2CCCC(C2)C", "cid": 49033, "name": "Compound_49033", "mw": 347.5 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)OCCC[NH+]2CCCCC2C.[Cl-]", "cid": 49034, "name": "Compound_49034", "mw": 369.93 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)OCCCN2CCCCC2C", "cid": 49035, "name": "Compound_49035", "mw": 333.47 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCC[NH+]2CCCCC2C.[Cl-]", "cid": 49036, "name": "Compound_49036", "mw": 369.93 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCC[NH+]2CCCC(C2)C.[Cl-]", "cid": 49037, "name": "Compound_49037", "mw": 369.93 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCCN2CCCC(C2)C", "cid": 49038, "name": "Compound_49038", "mw": 333.47 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCC[NH+]2CCC(CC2)C.[Cl-]", "cid": 49039, "name": "Compound_49039", "mw": 369.93 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCCN2CCC(CC2)C", "cid": 49040, "name": "Compound_49040", "mw": 333.47 }, { "smiles": "CCC(C)OC1=CC=C(C=C1)C(=O)OCCC[NH+]2CCCCC2C.[Cl-]", "cid": 49041, "name": "Compound_49041", "mw": 369.93 }, { "smiles": "CCCCSC1=CC=CC(=C1)C(=O)OCCN(CC)CC", "cid": 49042, "name": "Compound_49042", "mw": 309.48 }, { "smiles": "CCCCSC1=CC=CC=C1C(=O)OCCN(CC)CC", "cid": 49043, "name": "Compound_49043", "mw": 309.48 }, { "smiles": "CCCCSC1=CC=CC(=C1)C(=O)OCCCN(CC)CC", "cid": 49044, "name": "Compound_49044", "mw": 323.5 }, { "smiles": "CCCCSC1=CC=CC=C1C(=O)OCCCN(CC)CC", "cid": 49045, "name": "Compound_49045", "mw": 323.5 }, { "smiles": "CCCCSC1=CC=CC=C1C(=O)OCCN2CCCCC2", "cid": 49046, "name": "Compound_49046", "mw": 321.49 }, { "smiles": "CCCCSC1=CC=C(C=C1)C(=O)OCCN2CCCCC2", "cid": 49047, "name": "Compound_49047", "mw": 321.49 }, { "smiles": "CCC(COC(=O)C1=CC=CC=C1)[NH2+]C2CCCCC2.[Cl-]", "cid": 49048, "name": "Compound_49048", "mw": 311.85 }, { "smiles": "CCC(COC(=O)C1=CC=CC=C1)NC2CCCCC2", "cid": 49049, "name": "Compound_49049", "mw": 275.39 }, { "smiles": "CC(C)(C[NH2+]C1CCCCC1)OC(=O)C2=CC=CC=C2.[Cl-]", "cid": 49050, "name": "Compound_49050", "mw": 311.85 }, { "smiles": "CC(C)(CNC1CCCCC1)OC(=O)C2=CC=CC=C2", "cid": 49051, "name": "Compound_49051", "mw": 275.39 }, { "smiles": "CC1CCCC([NH+]1CCCOC(=O)C2=CC=C(C=C2)OC3=CC=CC=C3)C.[Cl-]", "cid": 49053, "name": "Compound_49053", "mw": 403.95 }, { "smiles": "CC1CCCC(N1CCCOC(=O)C2=CC=C(C=C2)OC3=CC=CC=C3)C", "cid": 49054, "name": "Compound_49054", "mw": 367.49 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)SCC", "cid": 49055, "name": "Compound_49055", "mw": 281.42 }, { "smiles": "CCN(CC)CCCOC(=O)C1=CC(=CC=C1)SCC", "cid": 49056, "name": "Compound_49056", "mw": 295.45 }, { "smiles": "CCN(CC)CCCOC(=O)C1=CC=CC=C1SCC", "cid": 49057, "name": "Compound_49057", "mw": 295.45 }, { "smiles": "CCN(CC)CCCOC(=O)C1=CC=C(C=C1)SCC", "cid": 49058, "name": "Compound_49058", "mw": 295.45 }, { "smiles": "CCSC1=CC=CC(=C1)C(=O)OCCN2CCCCC2", "cid": 49059, "name": "Compound_49059", "mw": 293.43 }, { "smiles": "CCSC1=CC=CC=C1C(=O)OCCN2CCCCC2", "cid": 49060, "name": "Compound_49060", "mw": 293.43 }, { "smiles": "CCC(C)([NH+](CC)CC)OC(=O)C1=CC(=C(C=C1)F)I.[Cl-]", "cid": 49061, "name": "Compound_49061", "mw": 429.7 }, { "smiles": "CCC(C)(N(CC)CC)OC(=O)C1=CC(=C(C=C1)F)I", "cid": 49062, "name": "Compound_49062", "mw": 393.24 }, { "smiles": "CCCCCCCOC1=CC=C(C=C1)C(=O)OCCC[NH+]2CCCCC2C.[Cl-]", "cid": 49063, "name": "Compound_49063", "mw": 412.01 }, { "smiles": "CCCCCCCOC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C", "cid": 49064, "name": "Compound_49064", "mw": 375.55 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)C(=O)OCCC[NH+]2C(CCCC2C)C.[Cl-]", "cid": 49065, "name": "Compound_49065", "mw": 412.01 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)C(=O)OCCCN2C(CCCC2C)C", "cid": 49066, "name": "Compound_49066", "mw": 375.55 }, { "smiles": "CCCCCCC1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 49067, "name": "Compound_49067", "mw": 367.96 }, { "smiles": "CC1CCC[NH+](C1C)CCCOC(=O)C2=CC=CC=C2O.[Cl-]", "cid": 49068, "name": "Compound_49068", "mw": 327.85 }, { "smiles": "CC1CCCN(C1C)CCCOC(=O)C2=CC=CC=C2O", "cid": 49069, "name": "Compound_49069", "mw": 291.39 }, { "smiles": "CC1CC[NH+](C(C1)C)CCCOC(=O)C2=CC=CC=C2O.[Cl-]", "cid": 49070, "name": "Compound_49070", "mw": 327.85 }, { "smiles": "CC1CCN(C(C1)C)CCCOC(=O)C2=CC=CC=C2O", "cid": 49071, "name": "Compound_49071", "mw": 291.39 }, { "smiles": "CN(C)CC(C1=CC2=C(C=C1)OCO2)OC(=O)C3=CC=CC=C3", "cid": 49072, "name": "Compound_49072", "mw": 313.35 }, { "smiles": "CC(C)(C[NH+]1CCOCC1)COC(=O)C2=CC=CC=C2.[Cl-]", "cid": 49073, "name": "Compound_49073", "mw": 313.82 }, { "smiles": "CC(C)(CN1CCOCC1)COC(=O)C2=CC=CC=C2", "cid": 49074, "name": "Compound_49074", "mw": 277.36 }, { "smiles": "CC1CCC[NH+](C1C)CCCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 49075, "name": "Compound_49075", "mw": 311.85 }, { "smiles": "CC1CCCN(C1C)CCCOC(=O)C2=CC=CC=C2", "cid": 49076, "name": "Compound_49076", "mw": 275.39 }, { "smiles": "CC1CC[NH+](C(C1)C)CCCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 49077, "name": "Compound_49077", "mw": 311.85 }, { "smiles": "CC1CCN(C(C1)C)CCCOC(=O)C2=CC=CC=C2", "cid": 49078, "name": "Compound_49078", "mw": 275.39 }, { "smiles": "CCCCC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)CCCC)I", "cid": 49079, "name": "Compound_49079", "mw": 698.08 }, { "smiles": "CCOC(=O)C1CCC[NH+](C1)CCCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 49080, "name": "Compound_49080", "mw": 355.86 }, { "smiles": "CCOC(=O)C1CCCN(C1)CCCOC(=O)C2=CC=CC=C2", "cid": 49081, "name": "Compound_49081", "mw": 319.4 }, { "smiles": "CC[NH+](CC)CC(C)(C)COC(=O)C1=CC=C(C=C1)OCC.[Cl-]", "cid": 49082, "name": "Compound_49082", "mw": 343.9 }, { "smiles": "CCN(CC)CC(C)(C)COC(=O)C1=CC=C(C=C1)OCC", "cid": 49083, "name": "Compound_49083", "mw": 307.43 }, { "smiles": "CC[NH+](CC)CCCOC(=O)C1=CC=C(C=C1)OCC.[Cl-]", "cid": 49084, "name": "Compound_49084", "mw": 315.84 }, { "smiles": "CCN(CC)CCCOC(=O)C1=CC=C(C=C1)OCC", "cid": 49085, "name": "Compound_49085", "mw": 279.38 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)OCCC[NH+]2CCCCC2C.[Cl-]", "cid": 49086, "name": "Compound_49086", "mw": 341.88 }, { "smiles": "CCC(CC)C1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 49087, "name": "Compound_49087", "mw": 353.93 }, { "smiles": "CCC(CC)C1CCCCN1CCCOC(=O)C2=CC=CC=C2", "cid": 49088, "name": "Compound_49088", "mw": 317.47 }, { "smiles": "CCCCN(CCCC)CCOC(=O)C1=CC=CC=C1SCC", "cid": 49089, "name": "Compound_49089", "mw": 337.53 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC(=CC=C1)SCC", "cid": 49090, "name": "Compound_49090", "mw": 281.42 }, { "smiles": "CCC(C)C(=O)C1=CC(=C(C=C1)O)O", "cid": 49091, "name": "Compound_49091", "mw": 194.23 }, { "smiles": "CCC(C)C(=O)C1=CC(=C(C=C1)OC)OC", "cid": 49092, "name": "Compound_49092", "mw": 222.28 }, { "smiles": "CC1(C2CCC1(C(C2)C(=O)OCC[NH+]3CCOCC3)C)C.[Cl-]", "cid": 49093, "name": "Compound_49093", "mw": 331.88 }, { "smiles": "CC1(C2CCC1(C(C2)C(=O)OCCN3CCOCC3)C)C", "cid": 49094, "name": "Compound_49094", "mw": 295.42 }, { "smiles": "COC(=O)N(CCCl)[N+](=O)[O-]", "cid": 49095, "name": "Compound_49095", "mw": 182.56 }, { "smiles": "C1=CC=C(C(=C1)CCCOC(=O)N)Cl", "cid": 49096, "name": "Compound_49096", "mw": 213.66 }, { "smiles": "CCCCOC(=O)NCC(Cl)Cl", "cid": 49097, "name": "Compound_49097", "mw": 214.09 }, { "smiles": "CCOC(=O)NCC(Cl)Cl", "cid": 49098, "name": "Compound_49098", "mw": 186.04 }, { "smiles": "COC(=O)NCC(Cl)Cl", "cid": 49099, "name": "Compound_49099", "mw": 172.01 }, { "smiles": "CCCOC(=O)NCC(Cl)Cl", "cid": 49100, "name": "Compound_49100", "mw": 200.06 }, { "smiles": "CC(C)N(C(C)C)C(=O)OC1=C([NH+]=CC=C1)C[NH+](C)C.[Cl-].[Cl-]", "cid": 49101, "name": "Compound_49101", "mw": 352.31 }, { "smiles": "CC(C)N(C(C)C)C(=O)OC1=C(N=CC=C1)CN(C)C", "cid": 49102, "name": "Compound_49102", "mw": 279.38 }, { "smiles": "CN(C)C(=O)OC1=CC=CC=C1C[NH3+].[Cl-]", "cid": 49103, "name": "Compound_49103", "mw": 230.69 }, { "smiles": "CN(C)C(=O)OC1=CC=CC=C1CN", "cid": 49104, "name": "Compound_49104", "mw": 194.23 }, { "smiles": "CN(C)C(=O)OC1=CC=CC=C1[NH3+].[Cl-]", "cid": 49105, "name": "Compound_49105", "mw": 216.67 }, { "smiles": "CN(C)C(=O)OC1=CC=CC=C1N", "cid": 49106, "name": "Compound_49106", "mw": 180.21 }, { "smiles": "C[NH+](CC1=CC=CC=C1)CC2=C(C=CC=[NH+]2)OC(=O)N(C)C.[Cl-].[Cl-]", "cid": 49107, "name": "Compound_49107", "mw": 372.3 }, { "smiles": "CN(C)C(=O)OC1=C(N=CC=C1)CN(C)CC2=CC=CC=C2", "cid": 49108, "name": "Compound_49108", "mw": 299.37 }, { "smiles": "CC[NH+](CC)CC1=C(C=CC=[NH+]1)OC(=O)N(C)C.[Cl-].[Cl-]", "cid": 49109, "name": "Compound_49109", "mw": 324.25 }, { "smiles": "CCN(CC)CC1=C(C=CC=N1)OC(=O)N(C)C", "cid": 49110, "name": "Compound_49110", "mw": 251.33 }, { "smiles": "C[NH+](C)CC1=C(C=CC2=CC=CC=C21)OC(=O)N(C)C.[Cl-]", "cid": 49111, "name": "Compound_49111", "mw": 308.81 }, { "smiles": "CN(C)CC1=C(C=CC2=CC=CC=C21)OC(=O)N(C)C", "cid": 49112, "name": "Compound_49112", "mw": 272.35 }, { "smiles": "C[NH+](C)CC1=C(C=CC=[NH+]1)OC(=O)N(C)C.[Cl-].[Cl-]", "cid": 49113, "name": "Compound_49113", "mw": 296.2 }, { "smiles": "CN(C)CC1=C(C=CC=N1)OC(=O)N(C)C", "cid": 49114, "name": "Compound_49114", "mw": 223.28 }, { "smiles": "C[NH+](C)C1=CC(=CC=C1)OC(=O)N(C)C.[Cl-]", "cid": 49115, "name": "Compound_49115", "mw": 244.72 }, { "smiles": "CN(C)C1=CC(=C(C=C1)N=NC2=CN=CC=C2)OC(=O)N(C)C", "cid": 49116, "name": "Compound_49116", "mw": 313.36 }, { "smiles": "CC(C)(C)S(=O)SC(=S)N(C)C", "cid": 49117, "name": "Compound_49117", "mw": 225.4 }, { "smiles": "CN(C)C(=O)OC1=CC=CC=C1[NH+]=C(N)N.[N+](=O)([O-])[O-]", "cid": 49118, "name": "Compound_49118", "mw": 285.26 }, { "smiles": "CN(C)C(=O)OC1=CC=CC=C1N=C(N)N", "cid": 49119, "name": "Compound_49119", "mw": 222.25 }, { "smiles": "C[NH2+]CC1=C(C=CC=[NH+]1)OC(=O)N(C)C.[Cl-].[Cl-]", "cid": 49120, "name": "Compound_49120", "mw": 282.17 }, { "smiles": "CNCC1=C(C=CC=N1)OC(=O)N(C)C", "cid": 49121, "name": "Compound_49121", "mw": 209.25 }, { "smiles": "CN1CCCCC1C2=CC=CC=C2OC(=O)N(C)C", "cid": 49122, "name": "Compound_49122", "mw": 262.35 }, { "smiles": "C[NH+](C1=CC=C(C=C1)OC(=O)N(C)C)C2=CC=CC=N2.[Cl-]", "cid": 49123, "name": "Compound_49123", "mw": 307.78 }, { "smiles": "CN(C)C(=O)OC1=CC=C(C=C1)N(C)C2=CC=CC=N2", "cid": 49124, "name": "Compound_49124", "mw": 271.32 }, { "smiles": "CN(C)C(=O)OC1=C([NH+]=CC=C1)C[NH+]2CCCCC2.[Cl-].[Cl-]", "cid": 49125, "name": "Compound_49125", "mw": 336.26 }, { "smiles": "CN(C)C(=O)OC1=C(N=CC=C1)CN2CCCCC2", "cid": 49126, "name": "Compound_49126", "mw": 263.34 }, { "smiles": "C1COCC[NH+]1CCOC(=O)N(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 49127, "name": "Compound_49127", "mw": 362.86 }, { "smiles": "C1COCCN1CCOC(=O)N(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 49128, "name": "Compound_49128", "mw": 326.4 }, { "smiles": "CCCOC1=CC2=NC(N=C2C=C1)NC(=O)OC", "cid": 49129, "name": "Compound_49129", "mw": 249.27 }, { "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)C=CCC", "cid": 49130, "name": "Compound_49130", "mw": 238.29 }, { "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)CC=CC", "cid": 49132, "name": "Compound_49132", "mw": 238.29 }, { "smiles": "CCC(C)C1(C(=O)NC(=O)NC1=O)CC=CC", "cid": 49134, "name": "Compound_49134", "mw": 238.29 }, { "smiles": "C/C=C/CC1(C(=O)NC(NC1=O)O)CC(C)C", "cid": 49140, "name": "Compound_49140", "mw": 240.3 }, { "smiles": "C/C=C/CC1(C(=O)NC(NC1=O)S)CC(C)C", "cid": 49142, "name": "Compound_49142", "mw": 256.37 }, { "smiles": "CCC=CC1(C(=O)NC(=O)NC1=O)C(C)C", "cid": 49145, "name": "Compound_49145", "mw": 224.26 }, { "smiles": "CCC=CC1(C(=O)NC(=O)N(C1=O)C)C(C)C", "cid": 49146, "name": "Compound_49146", "mw": 238.29 }, { "smiles": "CC=CCC1(C(=O)NC(=O)NC1=O)C(C)C", "cid": 49148, "name": "Compound_49148", "mw": 224.26 }, { "smiles": "CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=CC", "cid": 49153, "name": "Compound_49153", "mw": 252.31 }, { "smiles": "CC=CCC1(C(=O)NC(=O)NC1=O)CCC(C)C", "cid": 49155, "name": "Compound_49155", "mw": 252.31 }, { "smiles": "C/C=C/CC1(C(=O)NC(NC1=O)O)C2=CC=CC=C2", "cid": 49159, "name": "Compound_49159", "mw": 260.29 }, { "smiles": "CCCC1(C(=O)NC(=O)NC1=O)C=CCC", "cid": 49160, "name": "Compound_49160", "mw": 224.26 }, { "smiles": "CCCC1(C(=O)NC(=O)NC1=O)CC=CC", "cid": 49162, "name": "Compound_49162", "mw": 224.26 }, { "smiles": "CCCCOCCOCCC1(C(=O)NC(=O)NC1=O)CC", "cid": 49166, "name": "Compound_49166", "mw": 300.36 }, { "smiles": "CCCCOC(C)C1(C(=O)NC(=O)NC1=O)CC", "cid": 49167, "name": "Compound_49167", "mw": 256.3 }, { "smiles": "CCCCOCCC1(C(=O)NC(=O)NC1=O)CCC2=CC=CC=C2", "cid": 49169, "name": "Compound_49169", "mw": 332.4 }, { "smiles": "CCCCOCC1(C(=O)NC(=O)NC1=O)CC", "cid": 49170, "name": "Compound_49170", "mw": 242.27 }, { "smiles": "CCCCN1C(=O)C(C(=O)NC1=O)C(C)CC", "cid": 49171, "name": "Compound_49171", "mw": 240.3 }, { "smiles": "CCCCSCC1(C(=O)NC(=O)NC1=O)C(C)CC", "cid": 49174, "name": "Compound_49174", "mw": 286.4 }, { "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)CSCCCC", "cid": 49176, "name": "Compound_49176", "mw": 286.4 }, { "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)C(C)OCC", "cid": 49177, "name": "Compound_49177", "mw": 256.3 }, { "smiles": "CCC(C)C1(C(=O)NC(=O)N(C1=O)C)CC", "cid": 49178, "name": "Compound_49178", "mw": 226.28 }, { "smiles": "CCC(C)C1(C(=NC(=O)N(C1=O)C)[O-])CC.CCC(C)C1(C(=NC(=O)N(C1=O)C)[O-])CC.[Ca+2]", "cid": 49179, "name": "Compound_49179", "mw": 490.61 }, { "smiles": "CCCCC1(C(=O)NC(=O)N(C1=O)C2=CC=CC=C2)CC", "cid": 49180, "name": "Compound_49180", "mw": 288.35 }, { "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)CSCC", "cid": 49182, "name": "Compound_49182", "mw": 258.34 }, { "smiles": "CCC(C)C1(C(=O)NC(=O)NC1=O)CSCC", "cid": 49184, "name": "Compound_49184", "mw": 258.34 }, { "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)C(=C)C", "cid": 49189, "name": "Compound_49189", "mw": 224.26 }, { "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)CC(=C)C", "cid": 49191, "name": "Compound_49191", "mw": 238.29 }, { "smiles": "CCC(C)C1(C(=O)NC(=O)NC1=O)C(C)C=C", "cid": 49192, "name": "Compound_49192", "mw": 238.29 }, { "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)C(C)C=C", "cid": 49194, "name": "Compound_49194", "mw": 238.29 }, { "smiles": "CCC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)C", "cid": 49196, "name": "Compound_49196", "mw": 238.29 }, { "smiles": 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{ "smiles": "CCCOC(C)C1(C(=O)NC(=O)NC1=O)CC", "cid": 49263, "name": "Compound_49263", "mw": 242.27 }, { "smiles": "CCCOCC1(C(=O)NC(=O)NC1=O)CC", "cid": 49264, "name": "Compound_49264", "mw": 228.25 }, { "smiles": "CCCC(=CCC)C1(C(=O)NC(=O)NC1=O)CC", "cid": 49265, "name": "Compound_49265", "mw": 252.31 }, { "smiles": "CCCC(CCC)C1(C(=O)NC(=O)NC1=O)CC", "cid": 49267, "name": "Compound_49267", "mw": 254.33 }, { "smiles": "CCC(CC)C1(C(=O)NC(=O)NC1=O)CC(=C)C", "cid": 49268, "name": "Compound_49268", "mw": 252.31 }, { "smiles": "CCCCCCC1(C(=O)NC(=O)NC1=O)C(C)SCC", "cid": 49270, "name": "Compound_49270", "mw": 300.42 }, { "smiles": "CCSC(C)C1(C(=O)NC(=O)NC1=O)CC(C)C", "cid": 49274, "name": "Compound_49274", "mw": 272.37 }, { "smiles": "CCCCCCC1(C(=O)NC(=O)NC1=O)CSCC", "cid": 49276, "name": "Compound_49276", "mw": 286.4 }, { "smiles": "CCSCC1(C(=O)NC(=O)N(C1=O)C)CC(C)C", "cid": 49278, "name": "Compound_49278", "mw": 272.37 }, { "smiles": "CCSCC1(C(=O)NC(=O)N(C1=O)C)C(C)C", "cid": 49282, "name": 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"mw": 224.26 }, { "smiles": "CC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)C", "cid": 49310, "name": "Compound_49310", "mw": 224.26 }, { "smiles": "CCCCCC1(C(=O)NC(=O)NC1=O)C(C)C", "cid": 49311, "name": "Compound_49311", "mw": 240.3 }, { "smiles": "CC=CC1(C(=O)NC(=O)NC1=O)C(C)C", "cid": 49312, "name": "Compound_49312", "mw": 210.23 }, { "smiles": "CCC(C)CC1(C(=O)NC(=O)NC1=O)CC(=C)C", "cid": 49313, "name": "Compound_49313", "mw": 252.31 }, { "smiles": "CCCC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)C", "cid": 49315, "name": "Compound_49315", "mw": 252.31 }, { "smiles": "CCCCCC1(C(=O)NC(=O)NC1=O)CC(=C)C", "cid": 49318, "name": "Compound_49318", "mw": 252.31 }, { "smiles": "CC(=C)CC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2", "cid": 49321, "name": "Compound_49321", "mw": 258.28 }, { "smiles": "CCCC1(C(=O)NC(=O)NC1=O)CC(=C)C", "cid": 49323, "name": "Compound_49323", "mw": 224.26 }, { "smiles": "CCCC1(C(=O)NC(=O)NC1=O)C(C)C=C", "cid": 49325, "name": "Compound_49325", "mw": 224.26 }, { "smiles": 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279.79 }, { "smiles": "CN(C)CCS(=O)(=O)C1=CC=C(C=C1)OC", "cid": 49342, "name": "Compound_49342", "mw": 243.33 }, { "smiles": "CC1=CC=C(C=C1)C(CC(=O)O)C[NH3+].[Cl-]", "cid": 49343, "name": "Compound_49343", "mw": 229.71 }, { "smiles": "CC1=CC=C(C=C1)C(CC(=O)O)CN", "cid": 49344, "name": "Compound_49344", "mw": 193.25 }, { "smiles": "CCCC(C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C", "cid": 49345, "name": "Compound_49345", "mw": 440.8 }, { "smiles": "CCCCC(C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C", "cid": 49346, "name": "Compound_49346", "mw": 454.83 }, { "smiles": "C[NH+](CCCCC1=CC=CC=C1)CCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 49347, "name": "Compound_49347", "mw": 347.89 }, { "smiles": "CN(CCCCC1=CC=CC=C1)CCOC(=O)C2=CC=CC=C2", "cid": 49348, "name": "Compound_49348", "mw": 311.42 }, { "smiles": "CCCCCOC1=CC=C(C=C1)C(=O)OCCC[NH+]2CCCCC2C.[Cl-]", "cid": 49349, "name": "Compound_49349", "mw": 383.96 }, { "smiles": "CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C", "cid": 49351, "name": "Compound_49351", "mw": 236.23 }, { "smiles": "CC1CCCC[NH+]1CCOCCOC(=O)C2=CC=CC=C2.[Cl-]", "cid": 49352, "name": "Compound_49352", "mw": 327.85 }, { "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)OCC(CO)O)I", "cid": 49353, "name": "Compound_49353", "mw": 702.02 }, { "smiles": "CC1([C@@H]2[C@@H](CC3=C(O2)C(=CC=C3)OC)C(=O)[C@@H]4[C@H]1OC5=C(C4)C=CC=C5OC)C", "cid": 49354, "name": "Compound_49354", "mw": 394.47 }, { "smiles": "COCCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2", "cid": 49359, "name": "Compound_49359", "mw": 262.26 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CCCCC2=CC=CC=C2", "cid": 49361, "name": "Compound_49361", "mw": 288.35 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CCCC2=CC=CC=C2", "cid": 49363, "name": "Compound_49363", "mw": 274.32 }, { "smiles": "CC1CC[NH+](CC1)CC(C)C(C)OC(=O)C2=CC=CC=C2.[Cl-]", "cid": 49366, "name": "Compound_49366", "mw": 325.88 }, { "smiles": "CC1CC[NH+](CC1)CC(C)(C)COC(=O)C2=CC=CC=C2.[Cl-]", "cid": 49367, "name": "Compound_49367", "mw": 325.88 }, { "smiles": "CCN(CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCC2=CC=C(C=C2)C(=O)OCC", "cid": 49368, "name": "Compound_49368", "mw": 487.59 }, { "smiles": "CCCC1(C(=O)NC(=O)N(C1=O)C2=CC=CC=C2)CC", "cid": 49369, "name": "Compound_49369", "mw": 274.32 }, { "smiles": "CC(C)CC1(C(=O)NC(=O)NC1=O)CSC", "cid": 49373, "name": "Compound_49373", "mw": 244.32 }, { "smiles": "CC(C)CC1(C(=O)NC(=O)NC1=O)CCC2=CC=CC=C2", "cid": 49375, "name": "Compound_49375", "mw": 288.35 }, { "smiles": "CCC(C(C)C)C(=O)C1=CC(=C(C=C1)O)O", "cid": 49378, "name": "Compound_49378", "mw": 222.28 }, { "smiles": "CC[NH+](CC)C(C)CC(C1=C(C=CC(=C1)OC)OC)O.[Cl-]", "cid": 49379, "name": "Compound_49379", "mw": 317.86 }, { "smiles": "CCN(CC)C(C)CC(C1=C(C=CC(=C1)OC)OC)O", "cid": 49380, "name": "Compound_49380", "mw": 281.4 }, { "smiles": "CN1CCN(CC1)C2=NC3=C(CC4=CC=CC=C42)C=CC(=C3)F", "cid": 49381, "name": "Compound_49381", "mw": 309.39 }, { "smiles": "CCCSCC1(C(=O)NC(=O)NC1=O)CC", "cid": 49383, "name": "Compound_49383", "mw": 244.32 }, { "smiles": "CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl", "cid": 49384, "name": "Compound_49384", "mw": 277.75 }, { "smiles": "CC(=O)NCCN1CCCC1=O", "cid": 49385, "name": "Compound_49385", "mw": 170.21 }, { "smiles": "CN(C)C=NCC1=CC=CO1", "cid": 49386, "name": "Compound_49386", "mw": 152.2 }, { "smiles": "CN(C)C=NC1=CC=CC2=C1N=CC=C2", "cid": 49387, "name": "Compound_49387", "mw": 199.26 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)NC(=O)O", "cid": 49388, "name": "Compound_49388", "mw": 225.25 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)N(C(=O)CCl)O", "cid": 49389, "name": "Compound_49389", "mw": 273.72 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)N(C(=O)C(F)(F)F)O", "cid": 49390, "name": "Compound_49390", "mw": 293.24 }, { "smiles": "C1=CC=[N+](C(=C1)SSC2=C[N+](=CC=C2)[O-])[O-].[O-]S(=O)(=O)[O-].[Mg+2]", "cid": 49391, "name": "Compound_49391", "mw": 372.69 }, { "smiles": "C1=CC=[N+](C(=C1)SSC2=C[N+](=CC=C2)[O-])[O-]", "cid": 49392, "name": "Compound_49392", "mw": 252.32 }, { "smiles": "C1[C@H](C(C([C@@H](O1)ON2C=CC3=C2C=C(C=C3)[N+](=O)[O-])O)O)O", "cid": 49393, "name": "Compound_49393", "mw": 310.26 }, { "smiles": "C[NH+]1CCCC(C1)C=C2C3=CC=CC=C3CCC4=CC=CC=C42.OS(=O)(=O)[O-]", "cid": 49394, "name": "Compound_49394", "mw": 401.53 }, { "smiles": "CN1CCCC(C1)C=C2C3=CC=CC=C3CCC4=CC=CC=C42", "cid": 49395, "name": "Compound_49395", "mw": 303.45 }, { "smiles": "C1CCN(CC1)CCC=C2C3=CC=CC=C3CCC4=CC=CC=C42", "cid": 49396, "name": "Compound_49396", "mw": 317.48 }, { "smiles": "C1CCNC(C1)CC2C3=CC=CC=C3CCC4=CC=CC=C24", "cid": 49397, "name": "Compound_49397", "mw": 291.44 }, { "smiles": "CC(CN(C)C)C=C1C2=CC=CC=C2C=CC3=C1C=C(C=C3)Cl", "cid": 49399, "name": "Compound_49399", "mw": 323.87 }, { "smiles": "CN(C)CCC=C1C2=C(CCC3=CC=CC=C31)C=C(C=C2)Cl", "cid": 49400, "name": "Compound_49400", "mw": 311.86 }, { "smiles": "CN(CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31)OC", "cid": 49401, "name": "Compound_49401", "mw": 293.41 }, { "smiles": "CC(C)(CN(C)C)C=C1C2=CC=CC=C2CCC3=CC=CC=C31", "cid": 49402, "name": "Compound_49402", "mw": 305.46 }, { "smiles": "CC(CN(C)C)C=C1C2=CC=CC=C2CCC3=CC=CC=C31", "cid": 49403, "name": "Compound_49403", "mw": 291.44 }, { "smiles": "CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC(=C(C=C31)OC)OC", "cid": 49404, "name": "Compound_49404", "mw": 335.45 }, { "smiles": "CN(C)CCC=C1C2=CC=CC=C2C=CC3=C1C=C(C=C3)S(=O)(=O)C", "cid": 49406, "name": "Compound_49406", "mw": 353.49 }, { "smiles": "CN1CCN(CC1)CCC2(C3=CC=CC=C3CCC4=CC=CC=C42)O", "cid": 49407, "name": "Compound_49407", "mw": 336.48 }, { "smiles": "CN1CCCCC1CCC2(C3=CC=CC=C3CCC4=CC=CC=C42)O", "cid": 49408, "name": "Compound_49408", "mw": 335.49 }, { "smiles": "CN1CCC(C1)CC2(C3=CC=CC=C3CCC4=CC=CC=C42)O", "cid": 49409, "name": "Compound_49409", "mw": 307.44 }, { "smiles": "CN1CCC(C1)CC2=CC3=C(CC4=C(C=CCC4)C=CC3)C=C2", "cid": 49421, "name": "Compound_49421", "mw": 305.46 }, { "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCC[NH+](C)C.[Cl-].[Cl-]", "cid": 49422, "name": "Compound_49422", "mw": 467.49 }, { "smiles": "CCN(CC)CCN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCCN(C)C", "cid": 49423, "name": "Compound_49423", "mw": 394.56 }, { "smiles": "C=C(C[NH+](CC1=CC=CC=C1)CC2=CC=CC=C2)Br.[Cl-]", "cid": 49424, "name": "Compound_49424", "mw": 352.7 }, { "smiles": "C=C(CN(CC1=CC=CC=C1)CC2=CC=CC=C2)Br", "cid": 49425, "name": "Compound_49425", "mw": 316.24 }, { "smiles": "COC1=CC=C(C=C1)C[NH+](CCCl)CC2=CC=C(C=C2)OC.[Cl-]", "cid": 49426, "name": "Compound_49426", "mw": 356.29 }, { "smiles": "COC1=CC=C(C=C1)CN(CCCl)CC2=CC=C(C=C2)OC", "cid": 49427, "name": "Compound_49427", "mw": 319.83 }, { "smiles": "CC1=CC(=CC=C1)C[NH+](CCCl)CC2=CC=CC(=C2)C.[Cl-]", "cid": 49428, "name": "Compound_49428", "mw": 324.29 }, { "smiles": "CC1=CC(=CC=C1)CN(CCCl)CC2=CC=CC(=C2)C", "cid": 49429, "name": "Compound_49429", "mw": 287.83 }, { "smiles": "CC1=CC=CC=C1C[NH+](CCCl)CC2=CC=CC=C2C.[Cl-]", "cid": 49430, "name": "Compound_49430", "mw": 324.3 }, { "smiles": "CC1=CC=CC=C1CN(CCCl)CC2=CC=CC=C2C", "cid": 49431, "name": "Compound_49431", "mw": 287.83 }, { "smiles": "COC1=CC=C(C=C1)C[NH+](CCCl)CC2=CC=CC=C2.[Cl-]", "cid": 49432, "name": "Compound_49432", "mw": 326.27 }, { "smiles": "COC1=CC=C(C=C1)CN(CCCl)CC2=CC=CC=C2", "cid": 49433, "name": "Compound_49433", "mw": 289.81 }, { "smiles": "CC(C1=CC=CC=C1)[NH+](CCCl)CC2=CC=CC=C2.[Cl-]", "cid": 49434, "name": "Compound_49434", "mw": 310.27 }, { "smiles": "CC(C1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2", "cid": 49435, "name": "Compound_49435", "mw": 273.81 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CCC#N)CC2=CC=CC=C2.[Cl-]", "cid": 49436, "name": "Compound_49436", "mw": 286.81 }, { "smiles": "C1=CC=C(C=C1)CN(CCC#N)CC2=CC=CC=C2", "cid": 49437, "name": "Compound_49437", "mw": 250.34 }, { "smiles": "C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C=CC3=CC=CC=C3", "cid": 49439, "name": "Compound_49439", "mw": 299.42 }, { "smiles": "CC[NH+](CCCCl)CCCl.[Cl-]", "cid": 49440, "name": "Compound_49440", "mw": 220.57 }, { "smiles": "CCN(CCCCl)CCCl", "cid": 49441, "name": "Compound_49441", "mw": 184.11 }, { "smiles": "CCC1=C(C(=O)C2=C(O1)C(=C(C=C2)OC)C[NH+](CC)CC)C.[Cl-]", "cid": 49444, "name": "Compound_49444", "mw": 339.86 }, { "smiles": "CCC1=C(C(=O)C2=C(O1)C(=C(C=C2)OC)CN(CC)CC)C", "cid": 49445, "name": "Compound_49445", "mw": 303.4 }, { "smiles": "CC[NH+](CC)CC1=C(C=CC2=C1OC(=CC2=O)C)O.[Cl-]", "cid": 49446, "name": "Compound_49446", "mw": 297.78 }, { "smiles": "CCN(CC)CC1=C(C=CC2=C1OC(=CC2=O)C)O", "cid": 49447, "name": "Compound_49447", "mw": 261.32 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2C[NH+]3CCOCC3)OC)CC.[Cl-]", "cid": 49456, "name": "Compound_49456", "mw": 367.87 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2CN3CCOCC3)OC)CC", "cid": 49457, "name": "Compound_49457", "mw": 331.41 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2C[NH+]3CCCCC3)OC)CC.[Cl-]", "cid": 49458, "name": "Compound_49458", "mw": 365.9 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2CN3CCCCC3)OC)CC", "cid": 49459, "name": "Compound_49459", "mw": 329.44 }, { "smiles": "CCC1=CC(=O)C2=C(O1)C(=C(C=C2)O)C[NH+](C)C.[Cl-]", "cid": 49460, "name": "Compound_49460", "mw": 283.75 }, { "smiles": "CCC1=CC(=O)C2=C(O1)C(=C(C=C2)O)CN(C)C", "cid": 49461, "name": "Compound_49461", "mw": 247.29 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2C[NH2+]C)OC)C.[Cl-]", "cid": 49474, "name": "Compound_49474", "mw": 283.75 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CNC)OC)C", "cid": 49475, "name": "Compound_49475", "mw": 247.29 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2C[NH+]3CCCCC3)OC)C.[Cl-]", "cid": 49476, "name": "Compound_49476", "mw": 337.85 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CN3CCCCC3)OC)C", "cid": 49477, "name": "Compound_49477", "mw": 301.39 }, { "smiles": "CCC1=CC(=O)C2=C(O1)C(=C(C=C2)O)C[NH+]3CCOCC3.[Cl-]", "cid": 49492, "name": "Compound_49492", "mw": 325.79 }, { "smiles": "CCC1=CC(=O)C2=C(O1)C(=C(C=C2)O)CN3CCOCC3", "cid": 49493, "name": "Compound_49493", "mw": 289.33 }, { "smiles": "CCC1=CC(=O)C2=C(O1)C(=C(C=C2)O)C[NH+]3CCCCC3.[Cl-]", "cid": 49494, "name": "Compound_49494", "mw": 323.82 }, { "smiles": "CCC1=CC(=O)C2=C(O1)C(=C(C=C2)O)CN3CCCCC3", "cid": 49495, "name": "Compound_49495", "mw": 287.36 }, { "smiles": "CCC1=C(C(=O)C2=C(O1)C(=C(C=C2)OC)C[NH+]3CCOCC3)C.[Cl-]", "cid": 49496, "name": "Compound_49496", "mw": 353.85 }, { "smiles": "CCC1=C(C(=O)C2=C(O1)C(=C(C=C2)OC)CN3CCOCC3)C", "cid": 49497, "name": "Compound_49497", "mw": 317.39 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2C[NH+]3CCOCC3)OC)C.[Cl-]", "cid": 49498, "name": "Compound_49498", "mw": 353.85 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2CN3CCOCC3)OC)C", "cid": 49499, "name": "Compound_49499", "mw": 317.39 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2C[NH+]3CCCCC3)OC)C.[Cl-]", "cid": 49500, "name": "Compound_49500", "mw": 351.87 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2CN3CCCCC3)OC)C", "cid": 49501, "name": "Compound_49501", "mw": 315.41 }, { "smiles": "CC1=CC(=O)C2=C(O1)C(=C(C=C2)O)C[NH+]3CCCCC3.[Cl-]", "cid": 49504, "name": "Compound_49504", "mw": 309.79 }, { "smiles": "CC1=CC(=O)C2=C(O1)C(=C(C=C2)O)CN3CCCCC3", "cid": 49505, "name": "Compound_49505", "mw": 273.33 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)COC(=O)N", "cid": 49508, "name": "Compound_49508", "mw": 241.24 }, { "smiles": "CCC(C)[NH2+]CCOC(=O)NC1=CC=CC=C1.[Cl-]", "cid": 49509, "name": "Compound_49509", "mw": 272.78 }, { "smiles": "CCC(C)NCCOC(=O)NC1=CC=CC=C1", "cid": 49510, "name": "Compound_49510", "mw": 236.32 }, { "smiles": "CC(C)(C[NH2+]C1CCCCC1)OC(=O)NC2=CC=CC=C2.[Cl-]", "cid": 49511, "name": "Compound_49511", "mw": 326.87 }, { "smiles": "CC(C)(CNC1CCCCC1)OC(=O)NC2=CC=CC=C2", "cid": 49512, "name": "Compound_49512", "mw": 290.41 }, { "smiles": "C1CCC(CC1)[NH2+]CCOC(=O)NC2=CC=CC=C2.[Cl-]", "cid": 49513, "name": "Compound_49513", "mw": 298.81 }, { "smiles": "C1CCC(CC1)NCCOC(=O)NC2=CC=CC=C2", "cid": 49514, "name": "Compound_49514", "mw": 262.35 }, { "smiles": "C1CCC(CC1)[NH2+]CCCOC(=O)NC2=CC=CC=C2.[Cl-]", "cid": 49515, "name": "Compound_49515", "mw": 312.84 }, { "smiles": "C1CCC(CC1)NCCCOC(=O)NC2=CC=CC=C2", "cid": 49516, "name": "Compound_49516", "mw": 276.38 }, { "smiles": "CCCCOC1=C(C=CC=C1OC)CC[NH+](CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3.[Cl-]", "cid": 49517, "name": "Compound_49517", "mw": 586.13 }, { "smiles": "CCCCOC1=C(C=CC=C1OC)CCN(CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3", "cid": 49518, "name": "Compound_49518", "mw": 549.67 }, { "smiles": "CCC(C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)NC3=CC=CC=C3.[Cl-]", "cid": 49519, "name": "Compound_49519", "mw": 467.05 }, { "smiles": "CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)NC3=CC=CC=C3", "cid": 49520, "name": "Compound_49520", "mw": 430.59 }, { "smiles": "CC(CCC1=CC=CC=C1)(C[NH+](C)C)OC(=O)NC2=CC=CC=C2.[Cl-]", "cid": 49521, "name": "Compound_49521", "mw": 362.9 }, { "smiles": "CC(CCC1=CC=CC=C1)(CN(C)C)OC(=O)NC2=CC=CC=C2", "cid": 49522, "name": "Compound_49522", "mw": 326.44 }, { "smiles": "CCCC(C)[NH2+]CCOC(=O)NC1=CC=CC=C1.[Cl-]", "cid": 49523, "name": "Compound_49523", "mw": 286.8 }, { "smiles": "CCCC(C)NCCOC(=O)NC1=CC=CC=C1", "cid": 49524, "name": "Compound_49524", "mw": 250.34 }, { "smiles": "CCCCCCC(C)[NH2+]CCOC(=O)NC1=CC=CC=C1.[Cl-]", "cid": 49525, "name": "Compound_49525", "mw": 328.88 }, { "smiles": "CCCCCCC(C)NCCOC(=O)NC1=CC=CC=C1", "cid": 49526, "name": "Compound_49526", "mw": 292.42 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)NC2=CC=CC=C2.[Cl-]", "cid": 49527, "name": "Compound_49527", "mw": 312.84 }, { "smiles": "C1CC[NH2+]C(C1)CCOC(=O)NC2=CC=CC=C2.[Cl-]", "cid": 49528, "name": "Compound_49528", "mw": 284.79 }, { "smiles": "C1CCNC(C1)CCOC(=O)NC2=CC=CC=C2", "cid": 49529, "name": "Compound_49529", "mw": 248.33 }, { "smiles": "CN1CCCCC1CN2C3=CC=CC=C3C4=C2C=C(C=C4)Cl", "cid": 49530, "name": "Compound_49530", "mw": 312.84 }, { "smiles": "CC1CCC(N(C1)C)CN2C3=CC=CC=C3C4=CC=CC=C42", "cid": 49531, "name": "Compound_49531", "mw": 292.43 }, { "smiles": "CC1CCCC(N1C)CN2C3=CC=CC=C3C4=CC=CC=C42", "cid": 49532, "name": "Compound_49532", "mw": 292.43 }, { "smiles": "CCN1CCCC(C1)CN2C3=CC=CC=C3C4=CC=CC=C42", "cid": 49533, "name": "Compound_49533", "mw": 292.43 }, { "smiles": "CCN1CCC(CC1)CN2C3=CC=CC=C3C4=CC=CC=C42", "cid": 49534, "name": "Compound_49534", "mw": 292.43 }, { "smiles": "CN1CCCC(C1)N2C3=CC=CC=C3C4=C2C=C(C=C4)OC", "cid": 49535, "name": "Compound_49535", "mw": 294.4 }, { "smiles": "CN1CCCCC1CN2C3=C(C=C(C=C3)OC)C4=CC=CC=C42", "cid": 49536, "name": "Compound_49536", "mw": 308.43 }, { "smiles": "CN1CCCC(C1)CN2C3=CC=CC=C3C4=C2C=C(C=C4)OC", "cid": 49537, "name": "Compound_49537", "mw": 308.43 }, { "smiles": "CN1CCC(CC1)CN2C3=CC=CC=C3C4=C2C=C(C=C4)OC", "cid": 49538, "name": "Compound_49538", "mw": 308.43 }, { "smiles": "CC1=CC2=C(C=C1)N(C3=CC=CC=C32)CC4CCCCN4C", "cid": 49539, "name": "Compound_49539", "mw": 292.43 }, { "smiles": "CN1CCC(CC1)N2C3=CC=CC=C3C4=CC=CC=C42", "cid": 49540, "name": "Compound_49540", "mw": 264.37 }, { "smiles": "CN1CCCC(C1)N2C3=CC=CC=C3C4=CC=CC=C42", "cid": 49541, "name": "Compound_49541", "mw": 264.37 }, { "smiles": "CN1CCC(CC1)CCN2C3=CC=CC=C3C4=CC=CC=C42", "cid": 49542, "name": "Compound_49542", "mw": 292.43 }, { "smiles": "C1CCN(CC1)CCN2C3=CC=CC=C3C4=CC=CC=C42", "cid": 49543, "name": "Compound_49543", "mw": 278.4 }, { "smiles": "CCCN1CCCC(C1)CN2C3=CC=CC=C3C4=CC=CC=C42", "cid": 49544, "name": "Compound_49544", "mw": 306.45 }, { "smiles": "CCC(C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)OCC.[Cl-]", "cid": 49545, "name": "Compound_49545", "mw": 419.99 }, { "smiles": "CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)OCC", "cid": 49546, "name": "Compound_49546", "mw": 383.53 }, { "smiles": "CCC(=O)N1C2CCC1C[NH+](C2)CCC(=O)C3=CC=CC=C3.[Cl-]", "cid": 49547, "name": "Compound_49547", "mw": 336.86 }, { "smiles": "CN1CC2CCC(C1)N2C(=O)OC", "cid": 49548, "name": "Compound_49548", "mw": 184.24 }, { "smiles": "CC(=O)NC(=O)NC1C2=CC=CC=C2CCC3=CC=CC=C13", "cid": 49549, "name": "Compound_49549", "mw": 294.35 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1(C2=CC=CC=C2CCC3=CC=CC=C31)O.[Cl-]", "cid": 49550, "name": "Compound_49550", "mw": 389.92 }, { "smiles": "CCN(CC)CCOC(=O)C1(C2=CC=CC=C2CCC3=CC=CC=C31)O", "cid": 49551, "name": "Compound_49551", "mw": 353.46 }, { "smiles": "CN1CCN(CC1)CCCC2(C3=CC=CC=C3CCC4=CC=CC=C42)C#N", "cid": 49552, "name": "Compound_49552", "mw": 359.52 }, { "smiles": "C[NH+]1CCC(C1)CC2(C3=CC=CC=C3CCC4=CC=CC=C42)C#N.[Cl-]", "cid": 49553, "name": "Compound_49553", "mw": 352.91 }, { "smiles": "CN1CCC(C1)CC2(C3=CC=CC=C3CCC4=CC=CC=C42)C#N", "cid": 49554, "name": "Compound_49554", "mw": 316.45 }, { "smiles": "CN1CCN(CC1)CCC2C3=CC=CC=C3CCC4=CC=CC=C24", "cid": 49555, "name": "Compound_49555", "mw": 320.48 }, { "smiles": "CN1CCN(CC1)CC=C2C3=CC=CC=C3CCC4=CC=CC=C42", "cid": 49556, "name": "Compound_49556", "mw": 318.46 }, { "smiles": "CC1CCCCN1CCC=C2C3=CC=CC=C3CCC4=CC=CC=C42", "cid": 49557, "name": "Compound_49557", "mw": 331.5 }, { "smiles": "C[NH+]1CCCCC1CC=C2C3=CC=CC=C3CCC4=CC=CC=C42.OS(=O)(=O)[O-]", "cid": 49558, "name": "Compound_49558", "mw": 415.56 }, { "smiles": "CN1CCCCC1CC=C2C3=CC=CC=C3CCC4=CC=CC=C42", "cid": 49559, "name": "Compound_49559", "mw": 317.48 }, { "smiles": "C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)[O-])C8=CC=C(C=C8)S(=O)(=O)[O-])C=C4)C9=CC=C(C=C9)S(=O)(=O)[O-])[N-]3)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Cu+2]", "cid": 49560, "name": "Compound_49560", "mw": 1084.47 }, { "smiles": "C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)O)C8=CC=C(C=C8)S(=O)(=O)O)C9=CC=C(C=C9)S(=O)(=O)O)N3)S(=O)(=O)O", "cid": 49561, "name": "Compound_49561", "mw": 935.01 }, { "smiles": "CN(C)CC(C1=CC=CC=C1)OC(=O)C=CC2=CC=CC=C2", "cid": 49572, "name": "Compound_49572", "mw": 295.38 }, { "smiles": "C1COCCN1CCOC(=O)C=CC2=CC=CC=C2", "cid": 49586, "name": "Compound_49586", "mw": 261.32 }, { "smiles": "C1=CC2=C(C=C1Br)C=C(C(=O)O2)C3=CC=NC=C3", "cid": 49591, "name": "Compound_49591", "mw": 302.13 }, { "smiles": "CC[NH+](CC)C1=CC2=C(C=C1)C(=CC(=O)O2)C.OS(=O)(=O)[O-]", "cid": 49592, "name": "Compound_49592", "mw": 329.37 }, { "smiles": "CC(=O)OC1=CC2=C(C=C(C(=O)O2)C3=CN=CC=C3)C(=C1)OC(=O)C", "cid": 49593, "name": "Compound_49593", "mw": 339.3 }, { "smiles": "CC1=CC(=O)C2=C(O1)C(=C(C=C2)O)C[NH+]3CCOCC3.[Cl-]", "cid": 49597, "name": "Compound_49597", "mw": 311.77 }, { "smiles": "CC1=CC(=O)C2=C(O1)C(=C(C=C2)O)CN3CCOCC3", "cid": 49598, "name": "Compound_49598", "mw": 275.3 }, { "smiles": "CN1CCCCC1CCC2C3=CC=CC=C3CCC4=CC=CC=C24", "cid": 49599, "name": "Compound_49599", "mw": 319.49 }, { "smiles": "CN(C)CCCC1(C=CC2=C(CCC=C2)CC3=CC=CC=C31)O", "cid": 49600, "name": "Compound_49600", "mw": 309.45 }, { "smiles": "CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)CCC(=O)O.[Cl-]", "cid": 49603, "name": "Compound_49603", "mw": 402.92 }, { "smiles": "CC1=C(C(=CC=C1)C)OCCN=C(NC2=CC=CC=C2)NC3=CC=CC=C3", "cid": 49605, "name": "Compound_49605", "mw": 359.47 }, { "smiles": "CCN(CCN=C(N)N)C1=C(C=CC=C1C)C", "cid": 49606, "name": "Compound_49606", "mw": 234.35 }, { "smiles": "COC1=CC=C(C=C1)OCCN=C(N)N", "cid": 49607, "name": "Compound_49607", "mw": 209.25 }, { "smiles": "CN(CCN=C(N)N)C1CCCCCC1", "cid": 49608, "name": "Compound_49608", "mw": 212.34 }, { "smiles": "CN(CCN=C(N)N)C1CCCCCCC1", "cid": 49609, "name": "Compound_49609", "mw": 226.37 }, { "smiles": "CC1=C(C(=CC=C1)C)NCCN=C(N)N", "cid": 49610, "name": "Compound_49610", "mw": 206.29 }, { "smiles": "CC1=C(C(=CC=C1)C)OCCCCN=C(N)N", "cid": 49611, "name": "Compound_49611", "mw": 235.33 }, { "smiles": "CC1=C(C(=CC=C1)C)OCCCN=C(N)N", "cid": 49612, "name": "Compound_49612", "mw": 221.3 }, { "smiles": "CCCCCCC(=O)OC(CN(C)C)C1=CC=CC=C1", "cid": 49613, "name": "Compound_49613", "mw": 277.41 }, { "smiles": "CCC(C(CC(C)N(C)C)(C1CCCCC1)C2=CC=CC=C2)O", "cid": 49614, "name": "Compound_49614", "mw": 317.52 }, { "smiles": "CCC(C(CCC[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O.[Cl-]", "cid": 49615, "name": "Compound_49615", "mw": 347.93 }, { "smiles": "CCC(C(CCCN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O", "cid": 49616, "name": "Compound_49616", "mw": 311.47 }, { "smiles": "CCCCC(C1=CC=CC=C1)C(=O)OCCC[NH+](CC)CC.[Cl-]", "cid": 49617, "name": "Compound_49617", "mw": 341.92 }, { "smiles": "CCCCC(C1=CC=CC=C1)C(=O)OCCCN(CC)CC", "cid": 49618, "name": "Compound_49618", "mw": 305.46 }, { "smiles": "CCC(C(CC[NH+]1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3)O.[N+](=O)([O-])[O-]", "cid": 49619, "name": "Compound_49619", "mw": 402.49 }, { "smiles": "CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)C)[NH+](C)C.[Br-]", "cid": 49620, "name": "Compound_49620", "mw": 376.34 }, { "smiles": "CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)C)N(C)C", "cid": 49621, "name": "Compound_49621", "mw": 295.43 }, { "smiles": "CCC(=O)C(CCN(C)C)C1=CC=CC=C1", "cid": 49622, "name": "Compound_49622", "mw": 219.33 }, { "smiles": "CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[NH+]3CCOCC3.[Cl-]", "cid": 49623, "name": "Compound_49623", "mw": 387.95 }, { "smiles": "CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN3CCOCC3", "cid": 49624, "name": "Compound_49624", "mw": 351.49 }, { "smiles": "CCC(=O)C(CC[NH+]1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3.[N+](=O)([O-])[O-]", "cid": 49625, "name": "Compound_49625", "mw": 398.5 }, { "smiles": "CC=CCCC(C)NC", "cid": 49626, "name": "Compound_49626", "mw": 127.23 }, { "smiles": "CC(CC=C(C)C)C(C)NC", "cid": 49627, "name": "Compound_49627", "mw": 155.28 }, { "smiles": "CCCCCC[NH+](CC)CCCl.[Cl-]", "cid": 49628, "name": "Compound_49628", "mw": 228.21 }, { "smiles": "CCCCCCN(CC)CCCl", "cid": 49629, "name": "Compound_49629", "mw": 191.75 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1(C2=CC=CC=C2C3=CC=CC=C31)C4CCCCC4.[Cl-]", "cid": 49630, "name": "Compound_49630", "mw": 428.02 }, { "smiles": "CCN(CC)CCOC(=O)C1(C2=CC=CC=C2C3=CC=CC=C31)C4CCCCC4", "cid": 49631, "name": "Compound_49631", "mw": 391.56 }, { "smiles": "CC(CC1CCCC[NH+]1C)OC(=O)C2C3=CC=CC=C3C4=CC=CC=C24.[Cl-]", "cid": 49632, "name": "Compound_49632", "mw": 385.94 }, { "smiles": "CC(CC1CCCCN1C)OC(=O)C2C3=CC=CC=C3C4=CC=CC=C24", "cid": 49633, "name": "Compound_49633", "mw": 349.47 }, { "smiles": "C[NH+]1CCCCC1CCOC(=O)C2C3=CC=CC=C3C4=CC=CC=C24.[Cl-]", "cid": 49634, "name": "Compound_49634", "mw": 371.91 }, { "smiles": "CN1CCCCC1CCOC(=O)C2C3=CC=CC=C3C4=CC=CC=C24", "cid": 49635, "name": "Compound_49635", "mw": 335.45 }, { "smiles": "C[NH+]1CCC(CC1)CCOC(=O)C2C3=CC=CC=C3C4=CC=CC=C24.[Cl-]", "cid": 49636, "name": "Compound_49636", "mw": 371.91 }, { "smiles": "CN1CCC(CC1)CCOC(=O)C2C3=CC=CC=C3C4=CC=CC=C24", "cid": 49637, "name": "Compound_49637", "mw": 335.45 }, { "smiles": "C[NH+]1CCC(CC1)CCCOC(=O)C2C3=CC=CC=C3C4=CC=CC=C24.[Cl-]", "cid": 49638, "name": "Compound_49638", "mw": 385.94 }, { "smiles": "CN1CCC(CC1)CCCOC(=O)C2C3=CC=CC=C3C4=CC=CC=C24", "cid": 49639, "name": "Compound_49639", "mw": 349.47 }, { "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)C(=O)OCCC4=CC=[NH+]C=C4.[Cl-]", "cid": 49640, "name": "Compound_49640", "mw": 351.83 }, { "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)C(=O)OCCC4=CC=NC=C4", "cid": 49641, "name": "Compound_49641", "mw": 315.37 }, { "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)C(=O)OCCCC4=CC=CC=[NH+]4.[Cl-]", "cid": 49642, "name": "Compound_49642", "mw": 365.86 }, { "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)C(=O)OCCCC4=CC=CC=N4", "cid": 49643, "name": "Compound_49643", "mw": 329.4 }, { "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)C(=O)OCCCC4=CC=[NH+]C=C4.[Cl-]", "cid": 49644, "name": "Compound_49644", "mw": 365.86 }, { "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)C(=O)OCCCC4=CC=NC=C4", "cid": 49645, "name": "Compound_49645", "mw": 329.4 }, { "smiles": "C1=COC(=C1)C[NH+](CCCl)CCCl.[Cl-]", "cid": 49646, "name": "Compound_49646", "mw": 258.58 }, { "smiles": "C1=COC(=C1)CN(CCCl)CCCl", "cid": 49647, "name": "Compound_49647", "mw": 222.11 }, { "smiles": "C1CC(OC1)C[NH+](CCCl)CCCl.[Cl-]", "cid": 49648, "name": "Compound_49648", "mw": 262.61 }, { "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NCC(=O)O)I)C(=O)N)I", "cid": 49649, "name": "Compound_49649", "mw": 656.94 }, { "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NCC(=O)O)I)C(=O)NC)I", "cid": 49650, "name": "Compound_49650", "mw": 670.97 }, { "smiles": "CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CO)I)C(=O)NCC(=O)O)I", "cid": 49651, "name": "Compound_49651", "mw": 686.97 }, { "smiles": "CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)COC)I)C(=O)NCC(=O)O)I", "cid": 49652, "name": "Compound_49652", "mw": 700.99 }, { "smiles": "CCC(=O)NC1=C(C(=C(C(=C1I)C(=O)NCC(=O)O)I)C(=O)NC)I", "cid": 49653, "name": "Compound_49653", "mw": 684.99 }, { "smiles": "CC1=CC(=CC(=C1OCCN=C(N)N)C)Cl", "cid": 49654, "name": "Compound_49654", "mw": 241.72 }, { "smiles": "CC(CNC1=CC=CC=C1)NN", "cid": 49656, "name": "Compound_49656", "mw": 165.24 }, { "smiles": "C1=CC=C(C=C1)SCCN[NH3+].C1=CC=C(C=C1)SCCN[NH3+].[O-]S(=O)(=O)[O-]", "cid": 49657, "name": "Compound_49657", "mw": 434.61 }, { "smiles": "C1=CC=C(C=C1)SCCNN", "cid": 49658, "name": "Compound_49658", "mw": 168.26 }, { "smiles": "CS(=O)(=O)O.C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O", "cid": 49659, "name": "Compound_49659", "mw": 401.87 }, { "smiles": "C1=CC(=CC=C1OC2=C(C=C(C=C2)Cl)NCCl)Cl", "cid": 49660, "name": "Compound_49660", "mw": 302.59 }, { "smiles": "CC(CC1CCC=C1)NCC=C", "cid": 49661, "name": "Compound_49661", "mw": 165.28 }, { "smiles": "CC(CC1CCC=C1)NC", "cid": 49662, "name": "Compound_49662", "mw": 139.24 }, { "smiles": "CC(CC1CCC=C1)N", "cid": 49663, "name": "Compound_49663", "mw": 125.22 }, { "smiles": "CC(CC1CCC=C1)N(C)C", "cid": 49664, "name": "Compound_49664", "mw": 153.27 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2C[NH2+]CC3=CC=CC=C3)OC)C4=CC=CC=C4.[Cl-]", "cid": 49665, "name": "Compound_49665", "mw": 435.95 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2CNCC3=CC=CC=C3)OC)C4=CC=CC=C4", "cid": 49666, "name": "Compound_49666", "mw": 399.49 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2C[NH+](CC)CC)OC)C3=CC=CC=C3.[Cl-]", "cid": 49669, "name": "Compound_49669", "mw": 401.93 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2CN(CC)CC)OC)C3=CC=CC=C3", "cid": 49670, "name": "Compound_49670", "mw": 365.47 }, { "smiles": "CC[NH+](CC)CC1=C2C(=CC=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)C.[Cl-]", "cid": 49673, "name": "Compound_49673", "mw": 387.91 }, { "smiles": "CCN(CC)CC1=C2C(=CC=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)C", "cid": 49674, "name": "Compound_49674", "mw": 351.45 }, { "smiles": "CC[NH+](CC)CC1=C(C=CC2=C1OC(=C(C2=O)C)C3=CC=CC=C3)OC.[Cl-]", "cid": 49675, "name": "Compound_49675", "mw": 387.91 }, { "smiles": "CCN(CC)CC1=C(C=CC2=C1OC(=C(C2=O)C)C3=CC=CC=C3)OC", "cid": 49676, "name": "Compound_49676", "mw": 351.45 }, { "smiles": "C[NH+](C)CC1=C(C=CC2=C1OC(=CC2=O)C3=CC=CC=C3)O.[Cl-]", "cid": 49679, "name": "Compound_49679", "mw": 331.8 }, { "smiles": "CN(C)CC1=C(C=CC2=C1OC(=CC2=O)C3=CC=CC=C3)O", "cid": 49680, "name": "Compound_49680", "mw": 295.34 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2C[NH+](C)C)OC(C)C)C3=CC=CC=C3.[Cl-]", "cid": 49681, "name": "Compound_49681", "mw": 387.91 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CN(C)C)OC(C)C)C3=CC=CC=C3", "cid": 49682, "name": "Compound_49682", "mw": 351.45 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2C[NH2+]CC)OC)C3=CC=CC=C3.[Cl-]", "cid": 49685, "name": "Compound_49685", "mw": 373.88 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2CNCC)OC)C3=CC=CC=C3", "cid": 49686, "name": "Compound_49686", "mw": 337.42 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2C[NH+]3CCOCC3)OC)C4=CC=CC=C4.[Cl-]", "cid": 49691, "name": "Compound_49691", "mw": 415.92 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2CN3CCOCC3)OC)C4=CC=CC=C4", "cid": 49692, "name": "Compound_49692", "mw": 379.46 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2C[NH2+]C)OC)C3=CC=CC=C3.[Cl-]", "cid": 49695, "name": "Compound_49695", "mw": 345.83 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CNC)OC)C3=CC=CC=C3", "cid": 49696, "name": "Compound_49696", "mw": 309.37 }, { "smiles": "CC1=C(OC2=CC=CC=C2C1=O)C3=CC(=C(C=C3)OC)C[NH+]4CCOCC4.[Cl-]", "cid": 49697, "name": "Compound_49697", "mw": 401.89 }, { "smiles": "CC1=C(OC2=CC=CC=C2C1=O)C3=CC(=C(C=C3)OC)CN4CCOCC4", "cid": 49698, "name": "Compound_49698", "mw": 365.43 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2C[NH+]3CCOCC3)OC)C4=CC=CC=C4.[Cl-]", "cid": 49699, "name": "Compound_49699", "mw": 401.89 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CN3CCOCC3)OC)C4=CC=CC=C4", "cid": 49700, "name": "Compound_49700", "mw": 365.43 }, { "smiles": "C1COCC[NH+]1CC2=C(C=CC3=C2OC(=CC3=O)C4=CC=CC=C4)O.[Cl-]", "cid": 49701, "name": "Compound_49701", "mw": 373.84 }, { "smiles": "C1COCCN1CC2=C(C=CC3=C2OC(=CC3=O)C4=CC=CC=C4)O", "cid": 49702, "name": "Compound_49702", "mw": 337.38 }, { "smiles": "CC1=C(OC2=CC=CC=C2C1=O)C3=CC(=C(C=C3)OC)C[NH+]4CCCCC4.[Cl-]", "cid": 49703, "name": "Compound_49703", "mw": 399.92 }, { "smiles": "CC1=C(OC2=CC=CC=C2C1=O)C3=CC(=C(C=C3)OC)CN4CCCCC4", "cid": 49704, "name": "Compound_49704", "mw": 363.46 }, { "smiles": "C[NH+]1CCC[NH+](CC1)C2=C3CCCCCC3=NC4=CC=CC=C42.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "cid": 49705, "name": "Compound_49705", "mw": 489.53 }, { "smiles": "CN1CCCN(CC1)C2=C3CCCCCC3=NC4=CC=CC=C42", "cid": 49706, "name": "Compound_49706", "mw": 309.46 }, { "smiles": "CC[NH+](CC)CCSC(=O)C1(CC1)C2=CC=CC=C2.[Cl-]", "cid": 49707, "name": "Compound_49707", "mw": 313.89 }, { "smiles": "CCN(CC)CCSC(=O)C1(CC1)C2=CC=CC=C2", "cid": 49708, "name": "Compound_49708", "mw": 277.43 }, { "smiles": "C1CC1(C2=CC=CC=C2)C(=O)OCC[NH2+]CC3=CC=CC=C3.[Cl-]", "cid": 49709, "name": "Compound_49709", "mw": 331.84 }, { "smiles": "C1CC1(C2=CC=CC=C2)C(=O)OCCNCC3=CC=CC=C3", "cid": 49710, "name": "Compound_49710", "mw": 295.38 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1(CC1)C2=CC=CC=C2.[Cl-]", "cid": 49711, "name": "Compound_49711", "mw": 297.83 }, { "smiles": "CCN(CC)CCOC(=O)C1(CC1)C2=CC=CC=C2", "cid": 49712, "name": "Compound_49712", "mw": 261.36 }, { "smiles": "C1CC1(C2=CC=CC=C2)C(=O)OCCC[NH+]3CCOCC3.[Cl-]", "cid": 49713, "name": "Compound_49713", "mw": 325.84 }, { "smiles": "C1CC1(C2=CC=CC=C2)C(=O)OCCCN3CCOCC3", "cid": 49714, "name": "Compound_49714", "mw": 289.38 }, { "smiles": "CC(=O)OCN1C(=O)CN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)Cl", "cid": 49715, "name": "Compound_49715", "mw": 370.84 }, { "smiles": "CC1CN2CC(=O)N(C3=CC=CC=C3C2C4=CC=CC=C14)C", "cid": 49716, "name": "Compound_49716", "mw": 292.38 }, { "smiles": "CN1C(=O)CN2CCC3=CC=CC=C3C2C4=CC=CC=C41", "cid": 49717, "name": "Compound_49717", "mw": 278.36 }, { "smiles": "CC[NH+]1CCC2=CC=CC=C2C1.[Cl-]", "cid": 49718, "name": "Compound_49718", "mw": 197.71 }, { "smiles": "CCN1CCC2=CC=CC=C2C1", "cid": 49719, "name": "Compound_49719", "mw": 161.25 }, { "smiles": "CC(C)CC(=O)C1=CC(=C(C=C1)O)O", "cid": 49720, "name": "Compound_49720", "mw": 194.23 }, { "smiles": "CC(C)C1=NOC2=NC(=NC=C12)C(C)(C)C", "cid": 49721, "name": "Compound_49721", "mw": 219.29 }, { "smiles": "C1CCC(C1)C(=O)C2=CC(=C(C=C2)O)O", "cid": 49722, "name": "Compound_49722", "mw": 206.24 }, { "smiles": "CC1=CC(=N)N(C=C1)CC(COC2=CC=C(C=C2)C(=O)C3CC3)O", "cid": 49723, "name": "Compound_49723", "mw": 326.4 }, { "smiles": "CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)CCCC3", "cid": 49724, "name": "Compound_49724", "mw": 260.38 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=C[C@@H]([C@H]4O)O)C=C32", "cid": 49725, "name": "Compound_49725", "mw": 262.31 }, { "smiles": "CCC1=CC=CC=C1NC(=O)CC(C)[NH2+]CCOC.[Cl-]", "cid": 49726, "name": "Compound_49726", "mw": 300.83 }, { "smiles": "CCC1=CC=CC=C1NC(=O)CC(C)NCCOC", "cid": 49727, "name": "Compound_49727", "mw": 264.37 }, { "smiles": "CCC1=CC=CC=C1NC(=O)CC(C)(C)[NH2+]CCOC.C1CCC(CC1)NS(=O)(=O)[O-]", "cid": 49728, "name": "Compound_49728", "mw": 457.64 }, { "smiles": "CCC1=CC=CC=C1NC(=O)CC(C)(C)NCCOC", "cid": 49729, "name": "Compound_49729", "mw": 278.4 }, { "smiles": "CCC1=CC=CC=C1NC(=O)CCC[NH2+]CCOC.[Cl-]", "cid": 49730, "name": "Compound_49730", "mw": 300.83 }, { "smiles": "CCC1=CC=CC=C1NC(=O)CCCNCCOC", "cid": 49731, "name": "Compound_49731", "mw": 264.37 }, { "smiles": "CCOCCNCC(=O)NC1=C(C=CC=C1C)C", "cid": 49732, "name": "Compound_49732", "mw": 250.34 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CNCC(C)OC", "cid": 49734, "name": "Compound_49734", "mw": 250.34 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2C[NH+]3CCCCC3)OC)C4=CC=CC=C4.[Cl-]", "cid": 49735, "name": "Compound_49735", "mw": 399.92 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CN3CCCCC3)OC)C4=CC=CC=C4", "cid": 49736, "name": "Compound_49736", "mw": 363.46 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2C[NH+]3CCCCC3)OC)C4=CC=CC=C4.[Cl-]", "cid": 49739, "name": "Compound_49739", "mw": 413.95 }, { "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2CN3CCCCC3)OC)C4=CC=CC=C4", "cid": 49740, "name": "Compound_49740", "mw": 377.48 }, { "smiles": "CC[NH+](CC)CC1=C(C=CC2=C1OC(=CC2=O)C3=CC=CC=C3)O.[Cl-]", "cid": 49743, "name": "Compound_49743", "mw": 359.85 }, { "smiles": "CCN(CC)CC1=C(C=CC2=C1OC(=CC2=O)C3=CC=CC=C3)O", "cid": 49744, "name": "Compound_49744", "mw": 323.39 }, { "smiles": "C1=CC=C(C(=C1)C(OC(C2=CC=CC=C2[N+](=O)[O-])Cl)Cl)[N+](=O)[O-]", "cid": 49745, "name": "Compound_49745", "mw": 357.15 }, { "smiles": "CCC1=CN=C(C=C1)C2=NC3=CC=CC=C3N2", "cid": 49746, "name": "Compound_49746", "mw": 223.28 }, { "smiles": "CCC1=NC(=CC=C1)C2=NC3=CC=CC=C3N2", "cid": 49747, "name": "Compound_49747", "mw": 223.28 }, { "smiles": "CC1=CC2=C(C=C1)N=C(N2)C3=CC=CC(=N3)C", "cid": 49748, "name": "Compound_49748", "mw": 223.28 }, { "smiles": "CC1=NC(=CC=C1)C2=NC3=C(N2)C=C(C=C3)OC", "cid": 49749, "name": "Compound_49749", "mw": 239.28 }, { "smiles": "CC1=NC(=CC=C1)C2=NC3=C(N2)C=C(C=C3)Cl", "cid": 49750, "name": "Compound_49750", "mw": 243.7 }, { "smiles": "CC(=O)N(C1=CC=C(C=C1)[N+](=O)[O-])O", "cid": 49751, "name": "Compound_49751", "mw": 196.16 }, { "smiles": "CC(C)CC(=O)NC1=NN=C(O1)C2=CC=CC=C2", "cid": 49752, "name": "Compound_49752", "mw": 245.28 }, { "smiles": "C1=CC(=CC=C1C2=N[NH2+]C(=[NH2+])O2)N.[Cl-].[Cl-]", "cid": 49753, "name": "Compound_49753", "mw": 249.1 }, { "smiles": "C1=CC(=CC=C1C2=NN=C(O2)N)N", "cid": 49754, "name": "Compound_49754", "mw": 176.18 }, { "smiles": "CC(C)[NH+](CCC1=CNC2=CC=CC=C21)C(C)C.[Cl-]", "cid": 49755, "name": "Compound_49755", "mw": 280.84 }, { "smiles": "CC1=C(C2=C(N1)C=CC(=C2)OC)CCN(C)C", "cid": 49756, "name": "Compound_49756", "mw": 232.33 }, { "smiles": "CC(C)C(=O)C1=CC2=C(C=C1)OCO2", "cid": 49757, "name": "Compound_49757", "mw": 192.21 }, { "smiles": "C1C2=CC=CC=C2C[NH+]1CCCl.[Cl-]", "cid": 49774, "name": "Compound_49774", "mw": 218.13 }, { "smiles": "C1C2=CC=CC=C2CN1CCCl", "cid": 49775, "name": "Compound_49775", "mw": 181.67 }, { "smiles": "C1=CC=[N+](C=C1)C2=NN(C(=N2)[N+]3=CC=CC=C3)NC(=O)C4=CC=NC=C4.[Cl-].[Cl-]", "cid": 49776, "name": "Compound_49776", "mw": 416.27 }, { "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)N(C)C)I", "cid": 49779, "name": "Compound_49779", "mw": 627.94 }, { "smiles": "CCNC(=O)C1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I", "cid": 49781, "name": "Compound_49781", "mw": 627.94 }, { "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)N)I", "cid": 49783, "name": "Compound_49783", "mw": 599.89 }, { "smiles": "CCCCCNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCC)I)C(=O)O)I", "cid": 49785, "name": "Compound_49785", "mw": 698.08 }, { "smiles": "C1CNC(N1)C(F)(F)F.C1CNC(N1)C(F)(F)F.O", "cid": 49786, "name": "Compound_49786", "mw": 298.23 }, { "smiles": "C1CNC(N1)C(F)(F)F", "cid": 49787, "name": "Compound_49787", "mw": 140.11 }, { "smiles": "CC(C)CNC(=O)N1C=CNC1=O", "cid": 49788, "name": "Compound_49788", "mw": 183.21 }, { "smiles": "CC(C)C(CCN(C)C)CC1=CC=CC2=CC=CC=C21", "cid": 49789, "name": "Compound_49789", "mw": 269.43 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)NC2=CC=CC3=CC=CC=C32.[Cl-]", "cid": 49790, "name": "Compound_49790", "mw": 362.9 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)O.O", "cid": 49791, "name": "Compound_49791", "mw": 178.19 }, { "smiles": "CC(C)C(CCN(C)C)(CC1=CC=CC2=CC=CC=C21)C(=O)N", "cid": 49792, "name": "Compound_49792", "mw": 312.46 }, { "smiles": "CC(C)C(CCN(C)C)(CC1=CC=CC2=CC=CC=C21)C#N", "cid": 49793, "name": "Compound_49793", "mw": 294.44 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1C=CCC2=CC=CC=C12.[Cl-]", "cid": 49794, "name": "Compound_49794", "mw": 309.84 }, { "smiles": "CCN(CC)CCOC(=O)C1C=CCC2=CC=CC=C12", "cid": 49795, "name": "Compound_49795", "mw": 273.38 }, { "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)Cl)OCC3=CC=C(C=C3)Cl.[Cl-]", "cid": 49796, "name": "Compound_49796", "mw": 386.75 }, { "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)Cl)OCC3=CC=C(C=C3)Cl", "cid": 49797, "name": "Compound_49797", "mw": 350.29 }, { "smiles": "COC1=C(C=C2CCCC2=C1)CCNC(=O)CC3=CC=CC=C3", "cid": 49798, "name": "Compound_49798", "mw": 309.41 }, { "smiles": "CCCCCC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)C(=O)NC)I.C[NH2+]CC(C(C(C(CO)O)O)O)O", "cid": 49799, "name": "Compound_49799", "mw": 865.24 }, { "smiles": "CCCCCC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I", "cid": 49800, "name": "Compound_49800", "mw": 670.02 }, { "smiles": "CCC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)C(=O)NC)I.C[NH2+]CC(C(C(C(CO)O)O)O)O", "cid": 49801, "name": "Compound_49801", "mw": 823.16 }, { "smiles": "CCC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I", "cid": 49802, "name": "Compound_49802", "mw": 627.94 }, { "smiles": "C1=CC(=C(C2=C1OC3=C(O2)C=C(C=C3Cl)Cl)Cl)Cl", "cid": 49803, "name": "Compound_49803", "mw": 321.97 }, { "smiles": "CC1CC(C(=O)O1)(CC=C)C(=O)NC(=O)NC2=CC=C(C=C2)N(C)C", "cid": 49804, "name": "Compound_49804", "mw": 345.4 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C=C[C@@H]([C@H]4O)O", "cid": 49805, "name": "Compound_49805", "mw": 262.31 }, { "smiles": "CCCC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)C(=O)NC)I.C[NH2+]CC(C(C(C(CO)O)O)O)O", "cid": 49806, "name": "Compound_49806", "mw": 837.18 }, { "smiles": "CCCC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I", "cid": 49807, "name": "Compound_49807", "mw": 641.97 }, { "smiles": "CC1(C(N2C(S1)C(C2=O)N3C(=O)C(NC3(C)C)C4=CC=C(C=C4)O)C(=O)OCOC)C", "cid": 49808, "name": "Compound_49808", "mw": 449.53 }, { "smiles": "CCN(CC)CC(=O)C1=C2CCCC2=CC3=C1CCC3", "cid": 49811, "name": "Compound_49811", "mw": 271.4 }, { "smiles": "CCCN(CCC)CC(=O)C1=C2CCCC2=CC3=C1CCC3", "cid": 49813, "name": "Compound_49813", "mw": 299.46 }, { "smiles": "CN(CC1=CC=CC=C1)CC(=O)C2=C3CCCC3=CC4=C2CCC4", "cid": 49815, "name": "Compound_49815", "mw": 319.45 }, { "smiles": "CC(C)N(CC1=CC=CC=C1)CC(=O)C2=C3CCCC3=CC4=C2CCC4", "cid": 49817, "name": "Compound_49817", "mw": 347.5 }, { "smiles": "C#CCN(CC1=CC=CC=C1)CC(=O)C2=C3CCCC3=CC4=C2CCC4", "cid": 49819, "name": "Compound_49819", "mw": 343.47 }, { "smiles": "C1CCN(C1)CC(=O)C2=C3CCCC3=CC4=C2CCC4", "cid": 49821, "name": "Compound_49821", "mw": 269.39 }, { "smiles": "C1CCN(CC1)CC(=O)C2=C3CCCC3=CC4=C2CCC4", "cid": 49823, "name": "Compound_49823", "mw": 283.42 }, { "smiles": "C1CC2=CC3=C(CCC3)C(=C2C1)C(=O)CN4CCOCC4", "cid": 49825, "name": "Compound_49825", "mw": 285.39 }, { "smiles": "CN1CCN(CC1)CC(=O)C2=C3CCCC3=CC4=C2CCC4.Cl.Cl", "cid": 49826, "name": "Compound_49826", "mw": 371.35 }, { "smiles": "CN1CCN(CC1)CC(=O)C2=C3CCCC3=CC4=C2CCC4", "cid": 49827, "name": "Compound_49827", "mw": 298.43 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC=CC(=C4)C(F)(F)F", "cid": 49828, "name": "Compound_49828", "mw": 501.89 }, { "smiles": "CC1=CC(=CC=C1)OC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C", "cid": 49829, "name": "Compound_49829", "mw": 447.92 }, { "smiles": "C[C@H]1CC[C@H]2[C@@](C3[C@H]([C@@H]([C@]4(C5CCC6[C@]7([C@@]5(CC4C3CN2C1)O[C@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)O)OC)O)C)O)O)O)(C)O", "cid": 49830, "name": "Compound_49830", "mw": 643.77 }, { "smiles": "C1=CC=C2C(=C1)NC(=N2)C3=CC(=C(C=C3)Cl)Cl", "cid": 49831, "name": "Compound_49831", "mw": 263.13 }, { "smiles": "CC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N(C)OC(=O)C3=CC=CC=C3", "cid": 49832, "name": "Compound_49832", "mw": 345.4 }, { "smiles": "CC1([C@H]([C@H]1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "cid": 49833, "name": "Compound_49833", "mw": 416.3 }, { "smiles": "CC1=C(C(=CC=C1)OCC2=NCC[NH2+]2)C.[Cl-]", "cid": 49834, "name": "Compound_49834", "mw": 240.73 }, { "smiles": "CC1=C(C(=CC=C1)OCC2=NCCN2)C", "cid": 49835, "name": "Compound_49835", "mw": 204.27 }, { "smiles": "C1(=C(SN=C1Cl)C(=O)O)Cl", "cid": 49837, "name": "Compound_49837", "mw": 198.03 }, { "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=C(C=C3)C(C(C=C4)O)O", "cid": 49838, "name": "Compound_49838", "mw": 276.33 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C(=CC4=CC=CC=C34)CO", "cid": 49839, "name": "Compound_49839", "mw": 258.32 }, { "smiles": "CCN(CC(CN=C(N)N)O)C1=CC=CC=C1", "cid": 49841, "name": "Compound_49841", "mw": 236.32 }, { "smiles": "C1=CC=C(C=C1)N(CC(CN=C(N)N)O)C2=CC=CC=C2", "cid": 49843, "name": "Compound_49843", "mw": 284.36 }, { "smiles": "CC1=CC=CC=C1NCC(CN=C(N)N)O", "cid": 49845, "name": "Compound_49845", "mw": 222.29 }, { "smiles": "CC1=CC(=C(C=C1)C)[NH2+]CC(C[NH2+]C(=N)N)O.[O-]S(=O)(=O)[O-]", "cid": 49846, "name": "Compound_49846", "mw": 334.4 }, { "smiles": "CC1=CC(=C(C=C1)C)NCC(CN=C(N)N)O", "cid": 49847, "name": "Compound_49847", "mw": 236.32 }, { "smiles": "CC1=CC(=C(C=C1)NCC(CN=C(N)N)O)Br", "cid": 49849, "name": "Compound_49849", "mw": 301.19 }, { "smiles": "COC1=CC=CC=C1NCC(C[NH+]=C([NH3+])N)O.[O-]S(=O)(=O)[O-]", "cid": 49850, "name": "Compound_49850", "mw": 336.37 }, { "smiles": "COC1=CC=CC=C1NCC(CN=C(N)N)O", "cid": 49851, "name": "Compound_49851", "mw": 238.29 }, { "smiles": "C1=CC=C2C(=C1)C3=C(C=C4C5=CC(=C6C7=CC=CC=C7C(=O)C8=C6C5=C(C=C8)C9=C4C3=C(C2=O)C=C9)[N+](=O)[O-])[N+](=O)[O-]", "cid": 49852, "name": "Compound_49852", "mw": 546.49 }, { "smiles": "COP(=S)(C1=CC=CC=C1)[O-].[K+]", "cid": 49853, "name": "Compound_49853", "mw": 226.28 }, { "smiles": "CC1=C2C=CC3=C(C2=C(C4=C1C=C(C=C4)O)C)C=CC(=C3)O", "cid": 49855, "name": "Compound_49855", "mw": 288.35 }, { "smiles": "CCCCCC=CCCCOC(=O)C", "cid": 49856, "name": "Compound_49856", "mw": 198.31 }, { "smiles": "CC(=O)NCC1=NC(=CC=C1)CNC(=O)C", "cid": 49857, "name": "Compound_49857", "mw": 221.26 }, { "smiles": "CC[C@H]1CC(C1(C)C)C(=O)C", "cid": 49859, "name": "Compound_49859", "mw": 154.25 }, { "smiles": "CCC(CCC(=O)N1CCCCC1)S(=O)(=O)CC", "cid": 49860, "name": "Compound_49860", "mw": 275.41 }, { "smiles": "CCOC(=O)C(CC[NH3+])(C1=CC=C(C=C1)Cl)C(=O)OCC.[Cl-]", "cid": 49861, "name": "Compound_49861", "mw": 350.24 }, { "smiles": "CCOC(=O)C(CCN)(C1=CC=C(C=C1)Cl)C(=O)OCC", "cid": 49862, "name": "Compound_49862", "mw": 313.78 }, { "smiles": "CCOC(=O)C(CC[NH3+])(C1=CC=C(C=C1)OC)C(=O)OCC.[Cl-]", "cid": 49863, "name": "Compound_49863", "mw": 345.82 }, { "smiles": "CCOC(=O)C(CCN)(C1=CC=C(C=C1)OC)C(=O)OCC", "cid": 49864, "name": "Compound_49864", "mw": 309.36 }, { "smiles": "CCOC(=O)C(CC[NH3+])(C1=CC2=C(C=C1)OCO2)C(=O)OCC.[Cl-]", "cid": 49865, "name": "Compound_49865", "mw": 359.81 }, { "smiles": "CCOC(=O)C(CCN)(C1=CC2=C(C=C1)OCO2)C(=O)OCC", "cid": 49866, "name": "Compound_49866", "mw": 323.35 }, { "smiles": "CCOC(=O)C(CC[NH3+])(C1=CC=CC=C1)C(=O)OCC.[Cl-]", "cid": 49867, "name": "Compound_49867", "mw": 315.8 }, { "smiles": "CCOC(=O)C(CCN)(C1=CC=CC=C1)C(=O)OCC", "cid": 49868, "name": "Compound_49868", "mw": 279.34 }, { "smiles": "CCOC(=O)C(CC[NH3+])(C1=CC(=C(C=C1)C)C)C(=O)OCC.[Cl-]", "cid": 49869, "name": "Compound_49869", "mw": 343.85 }, { "smiles": "CCOC(=O)C(CCN)(C1=CC(=C(C=C1)C)C)C(=O)OCC", "cid": 49870, "name": "Compound_49870", "mw": 307.39 }, { "smiles": "CCOC(=O)C(C1=CC=CC=C1)(C(C)C[NH3+])C(=O)OCC.[Cl-]", "cid": 49871, "name": "Compound_49871", "mw": 329.82 }, { "smiles": "CCOC(=O)C(C1=CC=CC=C1)(C(C)CN)C(=O)OCC", "cid": 49872, "name": "Compound_49872", "mw": 293.36 }, { "smiles": "CC[NH+](CC)CC(C)(C)COC(=O)C(C1=CC=CC=C1)OC(=O)C.[Cl-]", "cid": 49873, "name": "Compound_49873", "mw": 371.91 }, { "smiles": "CCN(CC)CC(C)(C)COC(=O)C(C1=CC=CC=C1)OC(=O)C", "cid": 49874, "name": "Compound_49874", "mw": 335.44 }, { "smiles": "CN(C)CC(C1=CC=CC=C1)OC(=O)C(C2=CC=CC=C2)O", "cid": 49875, "name": "Compound_49875", "mw": 299.37 }, { "smiles": "CN1C(=O)CN(C1=O)CC(C[Hg]Cl)OC", "cid": 49876, "name": "Compound_49876", "mw": 421.25 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(C[Hg])OCC)CC.O", "cid": 49877, "name": "Compound_49877", "mw": 487.93 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(C[Hg])OCC)CC", "cid": 49878, "name": "Compound_49878", "mw": 469.91 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(C[Hg])OC(C)C)CC.O", "cid": 49879, "name": "Compound_49879", "mw": 501.95 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(C[Hg])OC(C)C)CC", "cid": 49880, "name": "Compound_49880", "mw": 483.94 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(C[Hg])OC)CC.O", "cid": 49881, "name": "Compound_49881", "mw": 473.9 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(C[Hg])OC)CC", "cid": 49882, "name": "Compound_49882", "mw": 455.88 }, { "smiles": "CCN(CC)CCCN1C2=CC=CC=C2SC3=C1N=CC=C3", "cid": 49883, "name": "Compound_49883", "mw": 313.47 }, { "smiles": "COC1=CC=CC=C1C(=O)N(CC(C[Hg])OCCO)C(=O)O", "cid": 49885, "name": "Compound_49885", "mw": 496.89 }, { "smiles": "C1=CC=C(C=C1)CC2=CC=C(C=C2)C=O", "cid": 49886, "name": "Compound_49886", "mw": 196.25 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C3=NC=CC=N3", "cid": 49887, "name": "Compound_49887", "mw": 358.4 }, { "smiles": "C1=C(C=C(C2=C1C3=CC(=C(C(=C3O2)Cl)Cl)Cl)Cl)Cl", "cid": 49888, "name": "Compound_49888", "mw": 340.42 }, { "smiles": "CC(CC1=CC=C(S1)Cl)[NH3+].[Cl-]", "cid": 49889, "name": "Compound_49889", "mw": 212.14 }, { "smiles": "CC(CC1=CC=C(S1)Cl)N", "cid": 49890, "name": "Compound_49890", "mw": 175.68 }, { "smiles": "CC(CC1=C(C=CS1)Cl)[NH3+].[Cl-]", "cid": 49891, "name": "Compound_49891", "mw": 212.14 }, { "smiles": "CC(CC1=C(C=CS1)Cl)N", "cid": 49892, "name": "Compound_49892", "mw": 175.68 }, { "smiles": "CC(CC1=CC(=CS1)Cl)[NH3+].[Cl-]", "cid": 49893, "name": "Compound_49893", "mw": 212.14 }, { "smiles": "CC(CC1=CC(=CS1)Cl)N", "cid": 49894, "name": "Compound_49894", "mw": 175.68 }, { "smiles": "CC(CC1=C(C(=CS1)Cl)Cl)[NH3+].[Cl-]", "cid": 49895, "name": "Compound_49895", "mw": 246.59 }, { "smiles": "CC(CC1=C(C(=CS1)Cl)Cl)N", "cid": 49896, "name": "Compound_49896", "mw": 210.13 }, { "smiles": "CC(CC1=CC(=C(S1)Cl)Cl)[NH3+].[Cl-]", "cid": 49897, "name": "Compound_49897", "mw": 246.59 }, { "smiles": "CC(CC1=CC(=C(S1)Cl)Cl)N", "cid": 49898, "name": "Compound_49898", "mw": 210.13 }, { "smiles": "CC(CC1=C(C=C(S1)Cl)Cl)[NH3+].[Cl-]", "cid": 49899, "name": "Compound_49899", "mw": 246.59 }, { "smiles": "CC(CC1=C(C=C(S1)Cl)Cl)N", "cid": 49900, "name": "Compound_49900", "mw": 210.13 }, { "smiles": "CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C", "cid": 49901, "name": "Compound_49901", "mw": 494.48 }, { "smiles": "CCCCCCCCCC1=CC2=C(C=C1)C(=CC(=C2)CCCCCCCCC)S(=O)(=O)[O-].[NH4+]", "cid": 49902, "name": "Compound_49902", "mw": 477.76 }, { "smiles": "CCCCCCCCCC1=CC2=C(C=C1)C(=CC(=C2)CCCCCCCCC)S(=O)(=O)O", "cid": 49903, "name": "Compound_49903", "mw": 460.72 }, { "smiles": "CN(C)C(=NC1=C(C=CC=C1Cl)Cl)N", "cid": 49905, "name": "Compound_49905", "mw": 232.11 }, { "smiles": "CC[NH+](CC)CCN=C(NC1=C(C=CC=C1Cl)Cl)N(C)C.[Cl-]", "cid": 49906, "name": "Compound_49906", "mw": 367.75 }, { "smiles": "CCN(CC)CCN=C(NC1=C(C=CC=C1Cl)Cl)N(C)C", "cid": 49907, "name": "Compound_49907", "mw": 331.29 }, { "smiles": "C[NH+](C)C(=NC1=C(C=CC=C1Cl)Cl)NC2=CC=C(C=C2)OC.[Cl-]", "cid": 49908, "name": "Compound_49908", "mw": 374.7 }, { "smiles": "CN(C)C(=NC1=C(C=CC=C1Cl)Cl)NC2=CC=C(C=C2)OC", "cid": 49909, "name": "Compound_49909", "mw": 338.24 }, { "smiles": "C[NH+](C)C(=NC1=C(C=CC=C1Cl)Cl)NC2=CC=C(C=C2)Cl.[Cl-]", "cid": 49910, "name": "Compound_49910", "mw": 379.12 }, { "smiles": "CN(C)C(=NC1=C(C=CC=C1Cl)Cl)NC2=CC=C(C=C2)Cl", "cid": 49911, "name": "Compound_49911", "mw": 342.66 }, { "smiles": "CCCCCCC[NH2+]C1CCCC2=C1C=CC(=C2)OC.CS(=O)(=O)[O-]", "cid": 49912, "name": "Compound_49912", "mw": 371.54 }, { "smiles": "CCCCCCCNC1CCCC2=C1C=CC(=C2)OC", "cid": 49913, "name": "Compound_49913", "mw": 275.44 }, { "smiles": "CCCCCCCC[NH2+]C1CCCC2=C1C=CC(=C2)OC.[Cl-]", "cid": 49914, "name": "Compound_49914", "mw": 325.92 }, { "smiles": "CCCCCCCCNC1CCCC2=C1C=CC(=C2)OC", "cid": 49915, "name": "Compound_49915", "mw": 289.46 }, { "smiles": "CCCCCCCCC[NH2+]C1CCCC2=C1C=CC(=C2)OC.[Cl-]", "cid": 49916, "name": "Compound_49916", "mw": 339.95 }, { "smiles": "CCCCCCCCCNC1CCCC2=C1C=CC(=C2)OC", "cid": 49917, "name": "Compound_49917", "mw": 303.49 }, { "smiles": "COC1=CC2=C(C=C1)C(CCC2)[NH2+]C3CCCCC3.[Cl-]", "cid": 49918, "name": "Compound_49918", "mw": 295.85 }, { "smiles": "COC1=CC2=C(C=C1)C(CCC2)NC3CCCCC3", "cid": 49919, "name": "Compound_49919", "mw": 259.39 }, { "smiles": "CN(C1CC1)C2CCC3=C(C2)C=CC(=C3)OC", "cid": 49920, "name": "Compound_49920", "mw": 231.34 }, { "smiles": "CC1C(CCC2=C1C=CC=C2OC)NC3CC3", "cid": 49921, "name": "Compound_49921", "mw": 231.34 }, { "smiles": "COC1=CC2=C(CC(CC2)NCCCCl)C=C1", "cid": 49922, "name": "Compound_49922", "mw": 253.77 }, { "smiles": "C1=CC2=C(C=C1Cl)C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "cid": 49923, "name": "Compound_49923", "mw": 340.42 }, { "smiles": "CC1=CC2=C(C=CC(C2O)O)C3=C1C4=CC=CC=C4C=C3", "cid": 49924, "name": "Compound_49924", "mw": 276.33 }, { "smiles": "CCCC=C(C)C1(C(=O)NC(=O)NC1=O)CC", "cid": 49925, "name": "Compound_49925", "mw": 238.29 }, { "smiles": "CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)C(=CC)C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O", "cid": 49926, "name": "Compound_49926", "mw": 650.76 }, { "smiles": "C(CN)N.C(CN)N.C(=O)(C(=O)[O-])[O-].[Fe+2]", "cid": 49927, "name": "Compound_49927", "mw": 264.06 }, { "smiles": "C(CC=CCl)C=CCl", "cid": 49928, "name": "Compound_49928", "mw": 151.04 }, { "smiles": "CCCC(=O)OCN(C)N=O", "cid": 49929, "name": "Compound_49929", "mw": 160.17 }, { "smiles": "[2H]C([2H])([2H])N(COC(=O)C)N=O", "cid": 49930, "name": "Compound_49930", "mw": 135.14 }, { "smiles": "C1=C2C3=C(C(=CC(=C3Cl)Cl)Cl)OC2=C(C(=C1Cl)Cl)Cl", "cid": 49931, "name": "Compound_49931", "mw": 374.86 }, { "smiles": "CCC(CCC(C)C1CCC2(C1CCC3C2CCC4(C3CCCC4)C)C)C(C)C", "cid": 49932, "name": "Compound_49932", "mw": 400.74 }, { "smiles": "CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.CCS(=O)(=O)[O-]", "cid": 49933, "name": "Compound_49933", "mw": 427.65 }, { "smiles": "CCCCS(=O)(=O)[O-].CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O", "cid": 49934, "name": "Compound_49934", "mw": 455.71 }, { "smiles": "CCCCS(=O)(=O)O", "cid": 49935, "name": "Compound_49935", "mw": 138.19 }, { "smiles": "CCCCCCS(=O)(=O)[O-].CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O", "cid": 49936, "name": "Compound_49936", "mw": 483.76 }, { "smiles": "CCCCCCS(=O)(=O)O", "cid": 49937, "name": "Compound_49937", "mw": 166.24 }, { "smiles": "CCCCCCCCS(=O)(=O)[O-].CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O", "cid": 49938, "name": "Compound_49938", "mw": 511.81 }, { "smiles": "CCCCCCCCS(=O)(=O)O", "cid": 49939, "name": "Compound_49939", "mw": 194.3 }, { "smiles": "CC12CCC(OC1CC3=C(O2)C=C4C(=C3)C=C(C(=O)O4)C(C)(C)C=C)C(C)(C)O", "cid": 49940, "name": "Compound_49940", "mw": 398.5 }, { "smiles": "CN(C#N)N=CC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 49942, "name": "Compound_49942", "mw": 204.19 }, { "smiles": "C(=O)(C(=O)[O-])[O-].N.N.[Fe+2]", "cid": 49943, "name": "Compound_49943", "mw": 177.93 }, { "smiles": "C1COC(CN1)CC(=O)NC2=C(C=CC=C2Cl)Cl", "cid": 49944, "name": "Compound_49944", "mw": 289.16 }, { "smiles": "C1=CC(=C(C(=C1)Cl)NC(=O)CN(CCO)CCO)Cl", "cid": 49945, "name": "Compound_49945", "mw": 307.18 }, { "smiles": "CN1CCN(CC1)CC(=O)NC2=C(C=CC=C2Cl)Cl", "cid": 49946, "name": "Compound_49946", "mw": 302.21 }, { "smiles": "C1=CC(=C(C(=C1)Cl)NC(=O)CN)Cl", "cid": 49947, "name": "Compound_49947", "mw": 219.07 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1Cl)Cl)Cl", "cid": 49948, "name": "Compound_49948", "mw": 309.62 }, { "smiles": "C1COCCN1CC(=O)NC2=C(C=C(C=C2Cl)Cl)Cl", "cid": 49949, "name": "Compound_49949", "mw": 323.61 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1Cl)[N+](=O)[O-])Cl", "cid": 49950, "name": "Compound_49950", "mw": 320.18 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1Cl)N)Cl", "cid": 49951, "name": "Compound_49951", "mw": 290.19 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1Cl)N(C)C)Cl", "cid": 49952, "name": "Compound_49952", "mw": 318.25 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1Cl)NCC2=CC=CC=C2)Cl", "cid": 49953, "name": "Compound_49953", "mw": 380.32 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1Cl)OCC2=CC=CC=C2)Cl", "cid": 49954, "name": "Compound_49954", "mw": 381.3 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1Cl)OC)Cl", "cid": 49955, "name": "Compound_49955", "mw": 305.21 }, { "smiles": "CCCCCCCCCCS(=O)(=O)[O-].CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O", "cid": 49956, "name": "Compound_49956", "mw": 539.87 }, { "smiles": "CCCCCCCCCCS(=O)(=O)O", "cid": 49957, "name": "Compound_49957", "mw": 222.35 }, { "smiles": "CC1=C2C3=CC=CC=C3C(=CC2=C(C4=CC=CC=C14)CCl)F", "cid": 49958, "name": "Compound_49958", "mw": 308.78 }, { "smiles": "CC1=C2C3=CC=CC=C3C(=CC2=C(C4=CC=CC=C14)CO)F", "cid": 49959, "name": "Compound_49959", "mw": 290.34 }, { "smiles": "CC1([C@@H]([C@@H]1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(F)F)C", "cid": 49961, "name": "Compound_49961", "mw": 383.39 }, { "smiles": "CC1([C@H]([C@@H]1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(F)F)C", "cid": 49962, "name": "Compound_49962", "mw": 383.39 }, { "smiles": "C1CC2=C(C3C1O3)C4=C(C=C2)C5=CC=CC=C5C=C4", "cid": 49963, "name": "Compound_49963", "mw": 246.31 }, { "smiles": "C1=CC=C(C=C1)P(C2=CC=CC=C2)(C3=CC=CC=C3)(OCC(F)(F)F)OCC(F)(F)F", "cid": 49964, "name": "Compound_49964", "mw": 460.35 }, { "smiles": "CC(=CC(=O)OC1CCC2(C3CCC4(C(CCC4(C3CCC2(C1)O)O)C5=COC(=O)C=C5)C)C=O)C", "cid": 49965, "name": "Compound_49965", "mw": 498.62 }, { "smiles": "CC[C@@]1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]1([C@@H]8N6C)C(=O)N(C(=O)O1)CCCl)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O", "cid": 49966, "name": "Compound_49966", "mw": 982.55 }, { "smiles": "CC[C@@]1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]1([C@@H]8N6C)C(=O)N(C(=O)O1)CCCl)OC(=O)C)CC)OC)C(=O)OC)O", "cid": 49967, "name": "Compound_49967", "mw": 884.47 }, { "smiles": "CC(C)NC1=NC(=NC(=N1)N(C)C#N)NC(C)C", "cid": 49968, "name": "Compound_49968", "mw": 249.32 }, { "smiles": "CCCCCC(CCCCS(=O)(=O)O)C1=CC=CC=C1", "cid": 49969, "name": "Compound_49969", "mw": 298.45 }, { "smiles": "C1=CC2=NC3=C(N2C=C1)N=C(C=C3)N", "cid": 49970, "name": "Compound_49970", "mw": 184.2 }, { "smiles": "CC1=CC=CN2C1=NC3=C2N=C(C=C3)N", "cid": 49971, "name": "Compound_49971", "mw": 198.23 }, { "smiles": "C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C(=C2Br)Br)Br)Br", "cid": 49972, "name": "Compound_49972", "mw": 706.48 }, { "smiles": "C1=C2C3=CC(=C(C=C3OC2=CC(=C1Br)Br)Br)Br", "cid": 49973, "name": "Compound_49973", "mw": 483.78 }, { "smiles": "CCN(CC)CCC1C=CC2=NC3=C(CCCCC3)N4C2=C1C(=O)C4", "cid": 49974, "name": "Compound_49974", "mw": 339.48 }, { "smiles": "CC[NH+](CC)CCC1C=CC2=NC3=C(CCCCC3)N4C2=C1C(=O)C4.CC[NH+](CC)CCC1C=CC2=NC3=C(CCCCC3)N4C2=C1C(=O)C4.[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O", "cid": 49975, "name": "Compound_49975", "mw": 829.05 }, { "smiles": "CCOC(=O)CN(C(=O)N)N=O", "cid": 49976, "name": "Compound_49976", "mw": 175.14 }, { "smiles": "CCOC(=O)C(CC1=CC=CC=C1)N(C(=O)N)N=O", "cid": 49977, "name": "Compound_49977", "mw": 265.27 }, { "smiles": "C1=CC=C(C=C1)CC(C(=O)O)N(C(=O)N)N=O", "cid": 49978, "name": "Compound_49978", "mw": 237.21 }, { "smiles": "CCOC(=O)C(C)N(C(=O)N)N=O", "cid": 49979, "name": "Compound_49979", "mw": 189.17 }, { "smiles": "CCOC1=C(C=C(C=C1)N)N.Cl.Cl", "cid": 49980, "name": "Compound_49980", "mw": 225.12 }, { "smiles": "CCOC1=C(C=C(C=C1)N)N", "cid": 49981, "name": "Compound_49981", "mw": 152.2 }, { "smiles": "CCCN(C(=O)C)N=O", "cid": 49982, "name": "Compound_49982", "mw": 130.15 }, { "smiles": "CC1=CC=CC=C1C2SCCS2", "cid": 49983, "name": "Compound_49983", "mw": 196.34 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)N=[N+]=[N-]", "cid": 49984, "name": "Compound_49984", "mw": 207.24 }, { "smiles": "CC(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])OC", "cid": 49985, "name": "Compound_49985", "mw": 211.17 }, { "smiles": "COCCN(CCOC)N=O", "cid": 49986, "name": "Compound_49986", "mw": 162.19 }, { "smiles": "CCOCCN(CCOCC)N=O", "cid": 49987, "name": "Compound_49987", "mw": 190.24 }, { "smiles": "CCCC(=O)OCCC(C)CCCC(C)C", "cid": 49988, "name": "Compound_49988", "mw": 228.38 }, { "smiles": "C1=CC(=CC(=C1)NC(=O)CS)C(=O)NCC(=O)O", "cid": 49990, "name": "Compound_49990", "mw": 268.29 }, { "smiles": "C1=C(C=C(C=C1Cl)Cl)OCCN", "cid": 49991, "name": "Compound_49991", "mw": 206.07 }, { "smiles": "CC(CC(=O)O)OC1=CC(=CC(=C1)Cl)Cl", "cid": 49992, "name": "Compound_49992", "mw": 249.09 }, { "smiles": "CCC=CCCOC(=O)C(=CC)C", "cid": 49993, "name": "Compound_49993", "mw": 182.26 }, { "smiles": "C1=CC=C(C=C1)C=CC(=O)C2=CC(=C(C=C2O)O)C(=O)O", "cid": 49994, "name": "Compound_49994", "mw": 284.27 }, { "smiles": "CCCC(CCC)C1=NC2=CC=CC=C2N1", "cid": 49995, "name": "Compound_49995", "mw": 216.33 }, { "smiles": "C1=CC(=C(C=C1Br)C2=CC(=C(C=C2Br)Br)Br)Br", "cid": 49996, "name": "Compound_49996", "mw": 548.69 }, { "smiles": "CC1(C(C1(C)C)C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "cid": 49997, "name": "Compound_49997", "mw": 349.43 }, { "smiles": "CC(C)C1CCC2C(=CCC3C2(CCCC3(C)C(=O)OC)C)C1", "cid": 49998, "name": "Compound_49998", "mw": 318.5 }, { "smiles": "CC(C)CC(=O)OCC1=COC=C2C1=CC=C2C=O", "cid": 49999, "name": "Compound_49999", "mw": 260.29 }, { "smiles": "CCOC1=C(C=NN(C1=O)C)N(CCO)CC(=O)O", "cid": 50000, "name": "Compound_50000", "mw": 271.27 }, { "smiles": "CC(C)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3COC(O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl", "cid": 50001, "name": "Compound_50001", "mw": 532.47 }, { "smiles": "C1=CC=C(C=C1)C(=O)C=C2C(=O)NC(=O)N2", "cid": 50002, "name": "Compound_50002", "mw": 216.2 }, { "smiles": "CC(C)OCCOC(=O)N", "cid": 50005, "name": "Compound_50005", "mw": 147.17 }, { "smiles": "CC(C)CCCC(C)OC(=O)C", "cid": 50006, "name": "Compound_50006", "mw": 172.27 }, { "smiles": "CCCC(C)CCC(C)N", "cid": 50007, "name": "Compound_50007", "mw": 143.27 }, { "smiles": "CC(C)COC(=O)NCO", "cid": 50008, "name": "Compound_50008", "mw": 147.17 }, { "smiles": "CCCCOC(=O)OCC1=CC=C(C=C1)I", "cid": 50009, "name": "Compound_50009", "mw": 334.15 }, { "smiles": "CCCCCCOC(=O)OCC1=CC=CC=C1", "cid": 50010, "name": "Compound_50010", "mw": 236.31 }, { "smiles": "CCCCCCOC(=O)OCC1=CC(=CC=C1)I", "cid": 50011, "name": "Compound_50011", "mw": 362.21 }, { "smiles": "CCCCCC(=O)OCC1=CC=C(C=C1)I", "cid": 50012, "name": "Compound_50012", "mw": 332.18 }, { "smiles": "CCCCCCCC(=O)OCC1=CC=C(C=C1)I", "cid": 50013, "name": "Compound_50013", "mw": 360.24 }, { "smiles": "CCCCCCOC(=O)NCC1=CC=C(C=C1)I", "cid": 50014, "name": "Compound_50014", "mw": 361.22 }, { "smiles": "C1=CC(=CC=C1COC(=O)NCCCCCC(=O)O)I", "cid": 50015, "name": "Compound_50015", "mw": 391.2 }, { "smiles": "CCOC1=C(C=C(C=C1)N)N.OS(=O)(=O)O", "cid": 50020, "name": "Compound_50020", "mw": 250.28 }, { "smiles": "COC1=C(NC=N1)[N+](=O)[O-]", "cid": 50021, "name": "Compound_50021", "mw": 143.1 }, { "smiles": "CCCCCCCCCCCCCCS(=O)(=O)O", "cid": 50023, "name": "Compound_50023", "mw": 278.46 }, { "smiles": "CC=CC(=O)OCCC(C)CCC=C(C)C", "cid": 50024, "name": "Compound_50024", "mw": 224.34 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2COS(=O)(=O)O)C=CC5=CC=CC(=C54)C=C3", "cid": 50026, "name": "Compound_50026", "mw": 362.41 }, { "smiles": "C1=C(C=C(N=C1OCC(=O)O)Cl)Cl", "cid": 50030, "name": "Compound_50030", "mw": 222.03 }, { "smiles": "CC1([C@@H]([C@@H]1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(C(F)(F)F)Cl)C", "cid": 50031, "name": "Compound_50031", "mw": 449.86 }, { "smiles": "C[NH+](C)CCOC(=O)NC1=CC=CC=C1OC.[Cl-]", "cid": 50032, "name": "Compound_50032", "mw": 274.75 }, { "smiles": "CN(C)CCOC(=O)NC1=CC=CC=C1OC", "cid": 50033, "name": "Compound_50033", "mw": 238.29 }, { "smiles": "C[NH+](C)CCOC(=O)NC1=CC(=CC=C1)OC.[Cl-]", "cid": 50034, "name": "Compound_50034", "mw": 274.75 }, { "smiles": "CN(C)CCOC(=O)NC1=CC(=CC=C1)OC", "cid": 50035, "name": "Compound_50035", "mw": 238.29 }, { "smiles": "C[NH+](C)CCOC(=O)NC1=CC=C(C=C1)OC.[Cl-]", "cid": 50036, "name": "Compound_50036", "mw": 274.75 }, { "smiles": "CN(C)CCOC(=O)NC1=CC=C(C=C1)OC", "cid": 50037, "name": "Compound_50037", "mw": 238.29 }, { "smiles": "CCOC1=CC=CC(=C1)NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50038, "name": "Compound_50038", "mw": 288.77 }, { "smiles": "CCOC1=CC=CC(=C1)NC(=O)OCCN(C)C", "cid": 50039, "name": "Compound_50039", "mw": 252.31 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50040, "name": "Compound_50040", "mw": 288.77 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)OCCN(C)C", "cid": 50041, "name": "Compound_50041", "mw": 252.31 }, { "smiles": "CCCOC1=CC=CC=C1NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50042, "name": "Compound_50042", "mw": 302.8 }, { "smiles": "CCCOC1=CC=CC=C1NC(=O)OCCN(C)C", "cid": 50043, "name": "Compound_50043", "mw": 266.34 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50044, "name": "Compound_50044", "mw": 302.8 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OCCN(C)C", "cid": 50045, "name": "Compound_50045", "mw": 266.34 }, { "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50046, "name": "Compound_50046", "mw": 302.8 }, { "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OCCN(C)C", "cid": 50047, "name": "Compound_50047", "mw": 266.34 }, { "smiles": "CCCCOC1=CC=CC=C1NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50048, "name": "Compound_50048", "mw": 316.83 }, { "smiles": "CCCCOC1=CC=CC=C1NC(=O)OCCN(C)C", "cid": 50049, "name": "Compound_50049", "mw": 280.37 }, { "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50050, "name": "Compound_50050", "mw": 316.83 }, { "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCCN(C)C", "cid": 50051, "name": "Compound_50051", "mw": 280.37 }, { "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50052, "name": "Compound_50052", "mw": 316.83 }, { "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OCCN(C)C", "cid": 50053, "name": "Compound_50053", "mw": 280.37 }, { "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50054, "name": "Compound_50054", "mw": 330.86 }, { "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCCN(C)C", "cid": 50055, "name": "Compound_50055", "mw": 294.39 }, { "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50056, "name": "Compound_50056", "mw": 330.86 }, { "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)OCCN(C)C", "cid": 50057, "name": "Compound_50057", "mw": 294.39 }, { "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50058, "name": "Compound_50058", "mw": 330.86 }, { "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OCCN(C)C", "cid": 50059, "name": "Compound_50059", "mw": 294.39 }, { "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50060, "name": "Compound_50060", "mw": 344.88 }, { "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCCN(C)C", "cid": 50061, "name": "Compound_50061", "mw": 308.42 }, { "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50062, "name": "Compound_50062", "mw": 344.88 }, { "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)OCCN(C)C", "cid": 50063, "name": "Compound_50063", "mw": 308.42 }, { "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50064, "name": "Compound_50064", "mw": 358.91 }, { "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCCN(C)C", "cid": 50065, "name": "Compound_50065", "mw": 322.45 }, { "smiles": "CCCCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50066, "name": "Compound_50066", "mw": 358.91 }, { "smiles": "CCCCCCCOC1=CC=CC(=C1)NC(=O)OCCN(C)C", "cid": 50067, "name": "Compound_50067", "mw": 322.45 }, { "smiles": "CCCCCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50068, "name": "Compound_50068", "mw": 358.91 }, { "smiles": "CCCCCCCOC1=CC=C(C=C1)NC(=O)OCCN(C)C", "cid": 50069, "name": "Compound_50069", "mw": 322.45 }, { "smiles": "CCCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50070, "name": "Compound_50070", "mw": 372.94 }, { "smiles": "CCCCCCCCOC1=CC=CC=C1NC(=O)OCCN(C)C", "cid": 50071, "name": "Compound_50071", "mw": 336.48 }, { "smiles": "CCCCCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50072, "name": "Compound_50072", "mw": 372.94 }, { "smiles": "CCCCCCCCOC1=CC=CC(=C1)NC(=O)OCCN(C)C", "cid": 50073, "name": "Compound_50073", "mw": 336.48 }, { "smiles": "CCCCCCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50074, "name": "Compound_50074", "mw": 372.94 }, { "smiles": "CCCCCCCCOC1=CC=C(C=C1)NC(=O)OCCN(C)C", "cid": 50075, "name": "Compound_50075", "mw": 336.48 }, { "smiles": "CCCCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50076, "name": "Compound_50076", "mw": 386.96 }, { "smiles": "CCCCCCCCCOC1=CC=CC=C1NC(=O)OCCN(C)C", "cid": 50077, "name": "Compound_50077", "mw": 350.5 }, { "smiles": "CCCCCCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50078, "name": "Compound_50078", "mw": 386.96 }, { "smiles": "CCCCCCCCCOC1=CC=CC(=C1)NC(=O)OCCN(C)C", "cid": 50079, "name": "Compound_50079", "mw": 350.5 }, { "smiles": "CCCCCCCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50080, "name": "Compound_50080", "mw": 386.96 }, { "smiles": "CCCCCCCCCOC1=CC=C(C=C1)NC(=O)OCCN(C)C", "cid": 50081, "name": "Compound_50081", "mw": 350.5 }, { "smiles": "CCCCCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50082, "name": "Compound_50082", "mw": 400.99 }, { "smiles": "CCCCCCCCCCOC1=CC=CC=C1NC(=O)OCCN(C)C", "cid": 50083, "name": "Compound_50083", "mw": 364.53 }, { "smiles": "CCCCCCCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50084, "name": "Compound_50084", "mw": 400.99 }, { "smiles": "CCCCCCCCCCOC1=CC=CC(=C1)NC(=O)OCCN(C)C", "cid": 50085, "name": "Compound_50085", "mw": 364.53 }, { "smiles": "CCCCCCCCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50086, "name": "Compound_50086", "mw": 400.99 }, { "smiles": "CCCCCCCCCCOC1=CC=C(C=C1)NC(=O)OCCN(C)C", "cid": 50087, "name": "Compound_50087", "mw": 364.53 }, { "smiles": "CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3.Cl", "cid": 50088, "name": "Compound_50088", "mw": 403.01 }, { "smiles": "CC1CC2C(CC3(C1CC(OC3O)O)C)C(C(=O)O2)C", "cid": 50089, "name": "Compound_50089", "mw": 284.35 }, { "smiles": "CC(C)CCOC(=O)C=C(C)CCC=C(C)C", "cid": 50090, "name": "Compound_50090", "mw": 238.37 }, { "smiles": "CCOC1=CC=CC=C1NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 50091, "name": "Compound_50091", "mw": 288.77 }, { "smiles": "CCOC1=CC=CC=C1NC(=O)OCCN(C)C", "cid": 50092, "name": "Compound_50092", "mw": 252.31 }, { "smiles": "CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C=C(C=C3)F", "cid": 50093, "name": "Compound_50093", "mw": 274.34 }, { "smiles": "CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C(=CC=C3)F", "cid": 50094, "name": "Compound_50094", "mw": 274.34 }, { "smiles": "C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1CCC2(SC)SC)CCC4=CC(=O)C=C[C@@]43C)F)O", "cid": 50095, "name": "Compound_50095", "mw": 396.59 }, { "smiles": "CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C=C[C@H]([C@@H]3O)O", "cid": 50096, "name": "Compound_50096", "mw": 290.36 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=C(C4=C1C=C[C@@H]([C@H]4O)O)C", "cid": 50097, "name": "Compound_50097", "mw": 290.36 }, { "smiles": "CC1=C(C(=C(C=C1)O)[N+](=O)[O-])[N+](=O)[O-]", "cid": 50098, "name": "Compound_50098", "mw": 198.13 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=C(C=CC(=C2Cl)Cl)Cl", "cid": 50099, "name": "Compound_50099", "mw": 326.44 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl", "cid": 50100, "name": "Compound_50100", "mw": 326.44 }, { "smiles": "C1=C(C=C(C=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "cid": 50101, "name": "Compound_50101", "mw": 326.44 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "cid": 50102, "name": "Compound_50102", "mw": 395.33 }, { "smiles": "C1=C(C=C(C(=C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 50103, "name": "Compound_50103", "mw": 429.77 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=S)N2CCC2", "cid": 50105, "name": "Compound_50105", "mw": 267.35 }, { "smiles": "CCC1=CC2=C(C=C1)N=C(C=C2)CC", "cid": 50106, "name": "Compound_50106", "mw": 185.27 }, { "smiles": "CCOC(=O)CNC1=NC(=NC(=N1)Cl)NC(C)C", "cid": 50107, "name": "Compound_50107", "mw": 273.72 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]", "cid": 50108, "name": "Compound_50108", "mw": 566.68 }, { "smiles": "C1=CC(=C(C=C1N)N)Cl.OS(=O)(=O)O", "cid": 50109, "name": "Compound_50109", "mw": 240.67 }, { "smiles": "CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)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)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCN[C@@H](C)C7=CC=CC=C7)O", "cid": 50112, "name": "Compound_50112", "mw": 1473.61 }, { "smiles": "C1CC2=C(C=C1)C=CC3=C2C=C4C=CC5=CC=CCC5=C4C3", "cid": 50113, "name": "Compound_50113", "mw": 282.39 }, { "smiles": "CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)NS(=O)(=O)N(C)C)OC", "cid": 50114, "name": "Compound_50114", "mw": 384.5 }, { "smiles": "CCN1CCCC1CNC(=O)C2=C(C=C(C(=C2)NS(=O)(=O)C)C)OC", "cid": 50115, "name": "Compound_50115", "mw": 369.49 }, { "smiles": "C[NH+](C)CCCC1(C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl)O.[Cl-]", "cid": 50126, "name": "Compound_50126", "mw": 366.33 }, { "smiles": "CN(C)CCCC1(C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl)O", "cid": 50127, "name": "Compound_50127", "mw": 329.87 }, { "smiles": "CC1=CC2=C(CCC3=CC=CC=C3C2CCC[NH+](C)C)C=C1.[Cl-]", "cid": 50128, "name": "Compound_50128", "mw": 329.91 }, { "smiles": "CC1=CC2=C(CCC3=CC=CC=C3C2CCCN(C)C)C=C1", "cid": 50129, "name": "Compound_50129", "mw": 293.45 }, { "smiles": "C[NH+](C)CCCC1C2=CC=CC=C2C=CC3=CC=CC=C13.[Br-]", "cid": 50130, "name": "Compound_50130", "mw": 358.32 }, { "smiles": "CCCCCCCCSC[N+]1=CC=CC=C1.[Cl-]", "cid": 50131, "name": "Compound_50131", "mw": 273.87 }, { "smiles": "CCCCCCCCSCN1C=C[N+](=C1)C.[Cl-]", "cid": 50133, "name": "Compound_50133", "mw": 276.88 }, { "smiles": "CCCCCCCCCCCCSCN1C=C[N+](=C1)C.[Cl-]", "cid": 50135, "name": "Compound_50135", "mw": 332.99 }, { "smiles": "CC1CCC2=C(C1)C3=C(C=C(C=C3OC(=O)C)C)OC2(C)C", "cid": 50137, "name": "Compound_50137", "mw": 300.4 }, { "smiles": "COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3CC2)C(=O)C4=CC=C(C=C4)OCCN5CCCC5.CS(=O)(=O)O", "cid": 50138, "name": "Compound_50138", "mw": 549.69 }, { "smiles": "COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3CC2)C(=O)C4=CC=C(C=C4)OCCN5CCCC5", "cid": 50139, "name": "Compound_50139", "mw": 453.58 }, { "smiles": "CCCCCCCCCCCCSC[N+]1=CC=CC=C1.[Cl-]", "cid": 50141, "name": "Compound_50141", "mw": 329.98 }, { "smiles": "C(C(CC(C(F)(F)F)(C(F)(F)F)O)O)C(C(F)(F)F)(C(F)(F)F)O", "cid": 50143, "name": "Compound_50143", "mw": 392.14 }, { "smiles": "CC(C)OC(=C(C(=C(Cl)Cl)Cl)Cl)Cl", "cid": 50144, "name": "Compound_50144", "mw": 284.4 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=N2)CN=C(N)N", "cid": 50146, "name": "Compound_50146", "mw": 200.24 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=N2)C[NH2+]C(=N)N.[N+](=O)([O-])[O-]", "cid": 50148, "name": "Compound_50148", "mw": 263.26 }, { "smiles": "C1CN(CCN1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4O)Cl", "cid": 50150, "name": "Compound_50150", "mw": 346.88 }, { "smiles": "CN1CCN(CC1)C2CC3=CC=CC=C3S(=O)C4=C2C=C(C=C4O)Cl", "cid": 50152, "name": "Compound_50152", "mw": 376.91 }, { "smiles": "CC1([C@H]([C@H]1C(=O)O[C@@H](C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "cid": 50153, "name": "Compound_50153", "mw": 434.29 }, { "smiles": "CC[NH+](CC)CCOC(=O)COC1=CC2=C(C=C1)N(C(=C2C(=O)OCC[NH+](CC)CC)C)C.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O", "cid": 50154, "name": "Compound_50154", "mw": 845.85 }, { "smiles": "CCN(CC)CCOC(=O)COC1=CC2=C(C=C1)N(C(=C2C(=O)OCCN(CC)CC)C)C", "cid": 50155, "name": "Compound_50155", "mw": 461.6 }, { "smiles": "CC[NH+](CC)CCOC(=O)COC1=CC2=C(C=C1)N(C(=C2C(=O)OCC[NH+](CC)CC)C)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O", "cid": 50156, "name": "Compound_50156", "mw": 907.92 }, { "smiles": "CCN(CC)CCOC(=O)COC1=CC2=C(C=C1)N(C(=C2C(=O)OCCN(CC)CC)C)C3=CC=CC=C3", "cid": 50157, "name": "Compound_50157", "mw": 523.67 }, { "smiles": "CC[NH+](CC)CCOC(=O)COC1=CC2=C(C=C1)N(C(=C2C(=O)OCC[NH+](CC)CC)C)C3=CC=CC=C3C.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O", "cid": 50158, "name": "Compound_50158", "mw": 921.95 }, { "smiles": "CCN(CC)CCOC(=O)COC1=CC2=C(C=C1)N(C(=C2C(=O)OCCN(CC)CC)C)C3=CC=CC=C3C", "cid": 50159, "name": "Compound_50159", "mw": 537.7 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@H]([C@@H]([C@H]6[C@@H]5O6)O)O)C=C2", "cid": 50160, "name": "Compound_50160", "mw": 302.33 }, { "smiles": "CC1(C(N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C", "cid": 50161, "name": "Compound_50161", "mw": 233.24 }, { "smiles": "CCNC(=O)OCCC1C(=CCN1C)COC(=O)NCC", "cid": 50162, "name": "Compound_50162", "mw": 299.37 }, { "smiles": "C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Fe+2]", "cid": 50163, "name": "Compound_50163", "mw": 244.97 }, { "smiles": "C#CC1(C2CCCC1C(N(C2C3=CC=CC=C3)C(=O)C4=CC=CC=C4)C5=CC=CC=C5)O", "cid": 50164, "name": "Compound_50164", "mw": 421.54 }, { "smiles": "CC1=CC(=CC(=C1)NO)C", "cid": 50165, "name": "Compound_50165", "mw": 137.18 }, { "smiles": "CC(C)(CC1=CC=CC=C1)NCC2=CC(=C(C=C2Br)O)OC", "cid": 50167, "name": "Compound_50167", "mw": 364.28 }, { "smiles": "CC(CC1=CC=CC=C1)NCC2=C(C=C(C=C2Br)O)OC", "cid": 50169, "name": "Compound_50169", "mw": 350.26 }, { "smiles": "CC(C)(CC1=CC=CC=C1)NCC2=C(C=C(C=C2)O)OC", "cid": 50171, "name": "Compound_50171", "mw": 285.39 }, { "smiles": "CC(CC1=CC=CC=C1)NCC2=C(C(=CC=C2)OC)O", "cid": 50173, "name": "Compound_50173", "mw": 271.36 }, { "smiles": "COC1=C(C=CC(=C1)C[NH2+]CCC2=CC=CC=C2)O.[Cl-]", "cid": 50174, "name": "Compound_50174", "mw": 293.79 }, { "smiles": "COC1=C(C=CC(=C1)CNCCC2=CC=CC=C2)O", "cid": 50175, "name": "Compound_50175", "mw": 257.33 }, { "smiles": "COC1=CC=CC(=C1O)C[NH2+]CCC2=CC=CC=C2.[Cl-]", "cid": 50176, "name": "Compound_50176", "mw": 293.79 }, { "smiles": "COC1=CC=CC(=C1O)CNCCC2=CC=CC=C2", "cid": 50177, "name": "Compound_50177", "mw": 257.33 }, { "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]CC2=C(C(=CC=C2)OC)O.[Cl-]", "cid": 50178, "name": "Compound_50178", "mw": 323.82 }, { "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=C(C(=CC=C2)OC)O", "cid": 50179, "name": "Compound_50179", "mw": 287.36 }, { "smiles": "COC1=C(C(=CC(=C1)C[NH2+]CCC2=CC=CC=C2)Br)O.[Cl-]", "cid": 50180, "name": "Compound_50180", "mw": 372.69 }, { "smiles": "COC1=C(C(=CC(=C1)CNCCC2=CC=CC=C2)Br)O", "cid": 50181, "name": "Compound_50181", "mw": 336.23 }, { "smiles": "CC(C)(CC1=CC=CC=C1)[NH2+]CC2=C(C(=CC=C2)OC)O.[Cl-]", "cid": 50182, "name": "Compound_50182", "mw": 321.85 }, { "smiles": "CC(C)(CC1=CC=CC=C1)NCC2=C(C(=CC=C2)OC)O", "cid": 50183, "name": "Compound_50183", "mw": 285.39 }, { "smiles": "COC1=CC(=CC(=C1O)C[NH2+]CCC2=CC=CC=C2)Br.[Cl-]", "cid": 50184, "name": "Compound_50184", "mw": 372.69 }, { "smiles": "COC1=CC(=CC(=C1O)CNCCC2=CC=CC=C2)Br", "cid": 50185, "name": "Compound_50185", "mw": 336.23 }, { "smiles": "CC(C)(CC1=CC=CC=C1)[NH2+]CC2=C(C(=CC(=C2)Br)OC)O.[Cl-]", "cid": 50186, "name": "Compound_50186", "mw": 400.74 }, { "smiles": "CC(C)(CC1=CC=CC=C1)NCC2=C(C(=CC(=C2)Br)OC)O", "cid": 50187, "name": "Compound_50187", "mw": 364.28 }, { "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]CC2=C(C(=CC(=C2)Br)OC)O.[Cl-]", "cid": 50188, "name": "Compound_50188", "mw": 402.72 }, { "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=C(C(=CC(=C2)Br)OC)O", "cid": 50189, "name": "Compound_50189", "mw": 366.25 }, { "smiles": "CC(=O)O[C@H]1CC2CCC3C([C@]2(C[C@@H]1N4CC[N+](CC4)(C)C)C)CC[C@]5(C3C[C@@H]([C@@H]5OC(=O)C)N6CC[N+](CC6)(C)C)C.[Br-].[Br-]", "cid": 50190, "name": "Compound_50190", "mw": 762.71 }, { "smiles": "CCC(C)C1=CC(=CC=C1)N", "cid": 50193, "name": "Compound_50193", "mw": 149.24 }, { "smiles": "CON=C(C1=CSC(=N1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)O", "cid": 50194, "name": "Compound_50194", "mw": 383.41 }, { "smiles": "CON=C(C1=CN=C(S1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)O", "cid": 50196, "name": "Compound_50196", "mw": 383.41 }, { "smiles": "C1=CC2=C3C(=C1)C(=CC4=C3C(=CC(=C4)Cl)C=C2)Cl", "cid": 50197, "name": "Compound_50197", "mw": 271.15 }, { "smiles": "C1CCC(CC1)NSC2=NC3=CC=CC=C3N2", "cid": 50198, "name": "Compound_50198", "mw": 247.37 }, { "smiles": "CN(C(=O)OC1=CC=CC=C1)N=O", "cid": 50199, "name": "Compound_50199", "mw": 180.16 }, { "smiles": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3O)OC)C(=O)C=C(C)C)C)C=O)O", "cid": 50200, "name": "Compound_50200", "mw": 412.39 }, { "smiles": "CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C(=C3C)C(=O)C=C(C)C)OC)O)OC2=O", "cid": 50201, "name": "Compound_50201", "mw": 446.84 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC=C3[N+](=O)[O-]", "cid": 50202, "name": "Compound_50202", "mw": 223.23 }, { "smiles": "C(C(CCl)Cl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl", "cid": 50203, "name": "Compound_50203", "mw": 430.91 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC=C(C=C4)NC(=O)C", "cid": 50204, "name": "Compound_50204", "mw": 490.94 }, { "smiles": "C1=CC=C(C=C1)C(=O)NCC2=NC3=CC=CC=C3C(=O)N2CCC4=CC(=C(C=C4)O)O", "cid": 50205, "name": "Compound_50205", "mw": 415.45 }, { "smiles": "C1=CC=C(C=C1)C(=O)NCC2=NC3=C(C=CC=C3Br)C(=O)N2CCC4=CC(=C(C=C4)O)O", "cid": 50206, "name": "Compound_50206", "mw": 494.35 }, { "smiles": "CCOC(=O)C1[C@@H](CC(O1)C2([C@@H](C(C3(O2)C(C=CC4(O3)[C@@H](C[C@@H]([C@H](O4)C(C)C(=O)[C@@H](C)C([C@H](C)CC(C)C5=C(C(=C(C=C5)C)O)C(=O)O)O)C)C)O)C)OC)C)O", "cid": 50207, "name": "Compound_50207", "mw": 804.97 }, { "smiles": "CCC1=C(C(=C(C=C1)C(C)C[C@@H](C)C([C@H](C)C(=O)C(C)[C@@H]2[C@H](C[C@H](C3(O2)C=CC(C4(O3)C([C@H](C(O4)(C)C5C[C@H](C(O5)C(=O)OCC)O)OC)C)O)C)C)O)C(=O)O)O", "cid": 50208, "name": "Compound_50208", "mw": 819.0 }, { "smiles": "CCSC1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)SCC", "cid": 50209, "name": "Compound_50209", "mw": 424.65 }, { "smiles": "CC1(C(C1C(=O)OC(C#N)C2=NC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "cid": 50210, "name": "Compound_50210", "mw": 417.29 }, { "smiles": "CCCCOC1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C", "cid": 50211, "name": "Compound_50211", "mw": 262.31 }, { "smiles": "CCCCCC(=CC1=CC=CC=C1)C=NC2=CC=CC=C2C(=O)OC", "cid": 50212, "name": "Compound_50212", "mw": 335.45 }, { "smiles": "CC1CC=CCC1COC(=O)CCCCC(=O)OCC2CC=CCC2C", "cid": 50215, "name": "Compound_50215", "mw": 362.51 }, { "smiles": "CC(=CCOC(=O)C1=CC=CC=C1O)C", "cid": 50216, "name": "Compound_50216", "mw": 206.24 }, { "smiles": "CC1=CC(=C(C=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)OC)N=NC3=CC=C(C=C3)OC", "cid": 50218, "name": "Compound_50218", "mw": 440.48 }, { "smiles": "C1=CC=C2C3=C4C(=CC=C3)SC5=CC=CC(=C54)C2=C1", "cid": 50219, "name": "Compound_50219", "mw": 258.34 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C4=C2C=C5C=C[C@@H](C(C5=C4)O)O", "cid": 50220, "name": "Compound_50220", "mw": 312.37 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC(=C(C(=C3)OC)OC)OC)O.Cl.Cl", "cid": 50221, "name": "Compound_50221", "mw": 505.44 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC(=C(C(=C3)OC)OC)OC)O", "cid": 50222, "name": "Compound_50222", "mw": 432.52 }, { "smiles": "CCN(C(C)C=C)N=O", "cid": 50223, "name": "Compound_50223", "mw": 128.18 }, { "smiles": "CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6.CC(=O)O", "cid": 50224, "name": "Compound_50224", "mw": 1299.5 }, { "smiles": "CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6", "cid": 50225, "name": "Compound_50225", "mw": 1239.45 }, { "smiles": "C1=CC(=CC(=C1)Cl)C(C2=CC(=CC=C2)Cl)(C(Cl)(Cl)Cl)Cl", "cid": 50226, "name": "Compound_50226", "mw": 388.94 }, { "smiles": "CC[N+](C)(CC)CC(=O)NC1=C(C=C(C=C1C)C)C.[I-]", "cid": 50227, "name": "Compound_50227", "mw": 390.31 }, { "smiles": "CC[N+](CC)(CC)CC(=O)NC1=C(C=C(C=C1C)C)C.[I-]", "cid": 50229, "name": "Compound_50229", "mw": 404.34 }, { "smiles": "CC(C1=CC=CC=C1)OC(=O)C(C(=O)C)Cl", "cid": 50230, "name": "Compound_50230", "mw": 240.69 }, { "smiles": "CC(C1=CC=CC=C1)N(C)N=O", "cid": 50231, "name": "Compound_50231", "mw": 164.21 }, { "smiles": "CC(C)(C1=CC=CC=C1)N(C)N=O", "cid": 50232, "name": "Compound_50232", "mw": 178.23 }, { "smiles": "CCC(C1=CC=C(C=C1)C)C(=O)O", "cid": 50233, "name": "Compound_50233", "mw": 178.23 }, { "smiles": "CC(C)(CC12CC3CC(C1)CC(C3)C2)N", "cid": 50234, "name": "Compound_50234", "mw": 207.36 }, { "smiles": "C[NH+](C)C1CCCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 50235, "name": "Compound_50235", "mw": 329.92 }, { "smiles": "CN(C)C1CCCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 50236, "name": "Compound_50236", "mw": 293.45 }, { "smiles": "C1CC(CCC(C1)(C2=CC=CC=C2)C3=CC=CC=C3)N", "cid": 50238, "name": "Compound_50238", "mw": 265.4 }, { "smiles": "CNC1CCCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 50240, "name": "Compound_50240", "mw": 279.43 }, { "smiles": "CCCC=CCCCCCOC(=O)C", "cid": 50241, "name": "Compound_50241", "mw": 198.31 }, { "smiles": "C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)NC4=C5C=CC(=CC5=[N+](C6=CC=CC=C64)C)N.[Cl-].[Cl-]", "cid": 50242, "name": "Compound_50242", "mw": 597.55 }, { "smiles": "C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)NC4=C5C=CC(=CC5=[N+](C6=CC=CC=C64)C)N.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O", "cid": 50244, "name": "Compound_50244", "mw": 761.6 }, { "smiles": "C[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)NC4=C5C=C(C=CC5=[N+](C6=CC=CC=C64)C)N.[Cl-].[Cl-]", "cid": 50246, "name": "Compound_50246", "mw": 625.56 }, { "smiles": "CSC1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl", "cid": 50248, "name": "Compound_50248", "mw": 359.66 }, { "smiles": "C1=C(C=C(C2=C1OC3=C2C(=C(C=C3Br)Br)Br)Br)Br", "cid": 50249, "name": "Compound_50249", "mw": 562.67 }, { "smiles": "CN1CCCN=C1C=CC2=CC(=CC=C2)O.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O", "cid": 50250, "name": "Compound_50250", "mw": 604.66 }, { "smiles": "C1=CC=C2C(=C1)C(=CC(=C2CC3=C(C=C(C4=CC=CC=C43)O)O)O)O", "cid": 50251, "name": "Compound_50251", "mw": 332.36 }, { "smiles": "C1=CC(=CC2=C1C=CC(=C2CC3=C(C=CC4=C3C=C(C=C4)O)O)O)O", "cid": 50252, "name": "Compound_50252", "mw": 332.35 }, { "smiles": "CC(=O)OC1=CC(=C(C2=CC=CC=C21)CC3=C(C=C(C4=CC=CC=C43)OC(=O)C)OC(=O)C)OC(=O)C", "cid": 50253, "name": "Compound_50253", "mw": 500.5 }, { "smiles": "CC(=O)OC1=C(C2=CC=CC=C2C=C1C(=O)O)CC3=C(C(=CC4=CC=CC=C43)C(=O)O)OC(=O)C", "cid": 50254, "name": "Compound_50254", "mw": 472.45 }, { "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])Cl)C(F)(F)F", "cid": 50255, "name": "Compound_50255", "mw": 225.55 }, { "smiles": "C[C@@H]1[C@H](C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C", "cid": 50256, "name": "Compound_50256", "mw": 258.4 }, { "smiles": "CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCC#N)CC=C", "cid": 50257, "name": "Compound_50257", "mw": 546.34 }, { "smiles": "CC1=CC(=O)N(C(=C1)CC(C)CC(C)(C)C)O.C(CO)N", "cid": 50258, "name": "Compound_50258", "mw": 298.43 }, { "smiles": "CC1=CC(=O)N(C(=C1)CC(C)CC(C)(C)C)O", "cid": 50259, "name": "Compound_50259", "mw": 237.34 }, { "smiles": "CCC(CC)N(C1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-])N=O", "cid": 50260, "name": "Compound_50260", "mw": 310.31 }, { "smiles": "CCCN(CCC)C(=O)SCCC.C=CCN(CC=C)C(=O)C(Cl)Cl", "cid": 50261, "name": "Compound_50261", "mw": 411.44 }, { "smiles": "CSC1=C(N=C(N=C1Cl)N)N", "cid": 50262, "name": "Compound_50262", "mw": 190.66 }, { "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OC(C)C[NH+]2CCCCC2.[Cl-]", "cid": 50263, "name": "Compound_50263", "mw": 413.0 }, { "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OC(C)CN2CCCCC2", "cid": 50264, "name": "Compound_50264", "mw": 376.54 }, { "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OC(C)C[NH+](CC)CC.[Cl-]", "cid": 50265, "name": "Compound_50265", "mw": 400.99 }, { "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OC(C)CN(CC)CC", "cid": 50266, "name": "Compound_50266", "mw": 364.53 }, { "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCC2.[Cl-]", "cid": 50267, "name": "Compound_50267", "mw": 370.92 }, { "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCC2", "cid": 50268, "name": "Compound_50268", "mw": 334.46 }, { "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCC2.[Cl-]", "cid": 50269, "name": "Compound_50269", "mw": 384.95 }, { "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCC2", "cid": 50270, "name": "Compound_50270", "mw": 348.49 }, { "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCC2.C(=O)(C(=O)[O-])O", "cid": 50271, "name": "Compound_50271", "mw": 452.55 }, { "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCC2", "cid": 50272, "name": "Compound_50272", "mw": 362.51 }, { "smiles": "CCCCCCCCOC1=CC=CC=C1NC(=O)OCCC", "cid": 50274, "name": "Compound_50274", "mw": 307.43 }, { "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCCCC2.[Cl-]", "cid": 50275, "name": "Compound_50275", "mw": 398.98 }, { "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCCC2", "cid": 50276, "name": "Compound_50276", "mw": 362.51 }, { "smiles": "CCCCCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCCCC2.[Cl-]", "cid": 50277, "name": "Compound_50277", "mw": 455.08 }, { "smiles": "CCCCCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCCC2", "cid": 50278, "name": "Compound_50278", "mw": 418.62 }, { "smiles": "CC1=C(C2=C(N1)C=CC(=C2)OC)CCNC(=O)C", "cid": 50279, "name": "Compound_50279", "mw": 246.31 }, { "smiles": "CC(=O)COCC(COCC(=O)C)OCC(=O)C", "cid": 50280, "name": "Compound_50280", "mw": 260.29 }, { "smiles": "CN1CCC2=C1C=CC(=C2)N=NC3=CC=CC=C3", "cid": 50281, "name": "Compound_50281", "mw": 237.31 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4)C=O)C=C2", "cid": 50282, "name": "Compound_50282", "mw": 230.27 }, { "smiles": "CCCCCOC1=CC(=C(C=C1)NC(=O)OCCN(C)C)C", "cid": 50285, "name": "Compound_50285", "mw": 308.42 }, { "smiles": "CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.C1=CC=C2C(=C1)C(=O)N=S2(=O)[O-]", "cid": 50286, "name": "Compound_50286", "mw": 514.78 }, { "smiles": "CN=C(NCCSCC1=CSC(=N1)N=C(N)N)NC#N", "cid": 50287, "name": "Compound_50287", "mw": 312.43 }, { "smiles": "CCCCCCNC(=O)NC(=NCCCN1CCN(CC1)CCCN=C(N)NC(=O)NCCCCCC)N.CS(=O)(=O)O.CS(=O)(=O)O", "cid": 50288, "name": "Compound_50288", "mw": 731.0 }, { "smiles": "CCCCCCNC(=O)NC(=NCCCN1CCN(CC1)CCCN=C(N)NC(=O)NCCCCCC)N", "cid": 50289, "name": "Compound_50289", "mw": 538.79 }, { "smiles": "CC[NH+](CC)CCOC1=C(C=C2C(=C1OCC[NH+](CC)CC)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-].[Cl-].[Cl-]", "cid": 50290, "name": "Compound_50290", "mw": 556.49 }, { "smiles": "CCN(CC)CCOC1=C(C=C2C(=C1OCCN(CC)CC)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-]", "cid": 50291, "name": "Compound_50291", "mw": 483.57 }, { "smiles": "CC(=O)NC1=C(C=C(C=C1)CCCC(=O)N)Br", "cid": 50292, "name": "Compound_50292", "mw": 299.17 }, { "smiles": "C1=CC(=NC=C1C(Cl)(Cl)Cl)Cl", "cid": 50293, "name": "Compound_50293", "mw": 230.91 }, { "smiles": "CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O", "cid": 50294, "name": "Compound_50294", "mw": 371.35 }, { "smiles": "CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)[O-])C(=O)C=C(N2CC)C(=O)[O-].[Na+].[Na+]", "cid": 50295, "name": "Compound_50295", "mw": 415.31 }, { "smiles": "C1CCC2C(C1)C3=CC=CC=C3S2", "cid": 50296, "name": "Compound_50296", "mw": 190.31 }, { "smiles": "CCC(C)C(SC)SSC", "cid": 50297, "name": "Compound_50297", "mw": 196.41 }, { "smiles": "CN(C)CCNC(=O)C1=NN(C2=C1CSC3=CC=CC=C32)C4=CC=CC=C4", "cid": 50298, "name": "Compound_50298", "mw": 378.5 }, { "smiles": "CN(C)CCNC(=O)C1=NN(C2=C1CSC3=C2C=CC=C3F)C4=CC=CC=C4.O.O", "cid": 50299, "name": "Compound_50299", "mw": 432.52 }, { "smiles": "CN(C)CCNC(=O)C1=NN(C2=C1CSC3=C2C=CC=C3F)C4=CC=CC=C4", "cid": 50300, "name": "Compound_50300", "mw": 396.49 }, { "smiles": "CCN(CC)CCNC(=O)C1=NN(C2=C1CSC3=CC=CC=C32)C4=CC=CC=C4", "cid": 50301, "name": "Compound_50301", "mw": 406.56 }, { "smiles": "CCN(CC)CCNC(=O)C1=NN(C2=C1CSC3=C2C=CC=C3C(F)(F)F)C4=CC=CC=C4", "cid": 50302, "name": "Compound_50302", "mw": 474.55 }, { "smiles": "C1COCCN1CCCNC(=O)C2=NN(C3=C2CSC4=C3C=CC=C4F)C5=CC=CC=C5", "cid": 50303, "name": "Compound_50303", "mw": 452.56 }, { "smiles": "CCN1CCCC1CNC(=O)C2=NN(C3=C2CSC4=CC=CC=C43)C5=CC=CC=C5", "cid": 50304, "name": "Compound_50304", "mw": 418.57 }, { "smiles": "CCN(CC)CCNC(=O)C1=NN(C2=C1CS(=O)(=O)C3=CC=CC=C32)C4=CC=CC=C4", "cid": 50305, "name": "Compound_50305", "mw": 438.55 }, { "smiles": "C1COCCN1CCCNC(=O)C2=NN(C3=C2CS(=O)(=O)C4=CC=CC=C43)C5=CC=CC=C5", "cid": 50306, "name": "Compound_50306", "mw": 466.56 }, { "smiles": "CCN(CC)CCNC(=O)C1=NOC2=CSC3=CC=CCC3=C21", "cid": 50307, "name": "Compound_50307", "mw": 331.44 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2)OC)CCCN3CCN(CC3)C4=CC=CC=C4OC", "cid": 50308, "name": "Compound_50308", "mw": 422.53 }, { "smiles": "CC1=C(OC2=CC=CC=C2C1=O)CCCN3CCN(CC3)C4=CC=CC=C4", "cid": 50309, "name": "Compound_50309", "mw": 362.47 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2)F)CCCN3CCN(CC3)C4=CC=CC=C4", "cid": 50310, "name": "Compound_50310", "mw": 380.46 }, { "smiles": "CC(CN(CC(C)Cl)N=O)Cl", "cid": 50311, "name": "Compound_50311", "mw": 199.08 }, { "smiles": "C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F)N)I", "cid": 50312, "name": "Compound_50312", "mw": 371.11 }, { "smiles": "C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F)I", "cid": 50313, "name": "Compound_50313", "mw": 372.09 }, { "smiles": "C1C[NH+]=C(N1)NNC2=CC=CC=C2Cl.[Cl-]", "cid": 50314, "name": "Compound_50314", "mw": 247.13 }, { "smiles": "C1CN=C(N1)NNC2=CC=CC=C2Cl", "cid": 50315, "name": "Compound_50315", "mw": 210.67 }, { "smiles": "CC1=C(CC(C(C1)(C#N)C#N)(C#N)C#N)C", "cid": 50316, "name": "Compound_50316", "mw": 210.24 }, { "smiles": "CC1C(CN1C2C3=CC=CC=C3CCC4=CC=CC=C24)NC", "cid": 50317, "name": "Compound_50317", "mw": 292.43 }, { "smiles": "CNC1CN(C1)C2C3=CC=CC=C3CCC4=C2C=C(C=C4)OC", "cid": 50318, "name": "Compound_50318", "mw": 308.43 }, { "smiles": "CNC1CN(C1)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 50319, "name": "Compound_50319", "mw": 252.36 }, { "smiles": "CC(=O)OI(C1=CC=CC=C1OC)OC(=O)C", "cid": 50320, "name": "Compound_50320", "mw": 352.12 }, { "smiles": "C[NH2+]C1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl.[Cl-]", "cid": 50321, "name": "Compound_50321", "mw": 312.26 }, { "smiles": "CNC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl", "cid": 50322, "name": "Compound_50322", "mw": 275.8 }, { "smiles": "C1C(C2=C(C=CC(=C2)Cl)SC3=CC=CC=C31)SC(=[NH2+])N.[Cl-]", "cid": 50323, "name": "Compound_50323", "mw": 357.33 }, { "smiles": "C1C(C2=C(C=CC(=C2)Cl)SC3=CC=CC=C31)SC(=N)N", "cid": 50324, "name": "Compound_50324", "mw": 320.87 }, { "smiles": "C[NH+](C)CCSC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl.[Cl-]", "cid": 50325, "name": "Compound_50325", "mw": 386.41 }, { "smiles": "CN(C)CCSC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl", "cid": 50326, "name": "Compound_50326", "mw": 349.95 }, { "smiles": "C1C(C2=C(C=CC(=C2)Cl)SC3=CC=CC=C31)N", "cid": 50328, "name": "Compound_50328", "mw": 261.78 }, { "smiles": "CC1=CC(=CC=C1)C2=C(C=C(C=C2)[NH3+])C.[Cl-]", "cid": 50329, "name": "Compound_50329", "mw": 233.74 }, { "smiles": "CC1=CC(=CC=C1)C2=C(C=C(C=C2)N)C", "cid": 50330, "name": "Compound_50330", "mw": 197.28 }, { "smiles": "C1=CC=C2C3C(O3)[C@H](C(C2=C1)O)O", "cid": 50331, "name": "Compound_50331", "mw": 178.19 }, { "smiles": "C1=CC=C2[C@@H]3[C@@H](O3)[C@H]([C@@H](C2=C1)O)O", "cid": 50332, "name": "Compound_50332", "mw": 178.19 }, { "smiles": "CN1CCN(CC1)C2=CC3=C(C=C(C=C3)O)SC4=C2C=C(C=C4)Cl", "cid": 50334, "name": "Compound_50334", "mw": 358.89 }, { "smiles": "C(CCl)NCCI", "cid": 50335, "name": "Compound_50335", "mw": 233.48 }, { "smiles": "CC[NH2+]C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", "cid": 50336, "name": "Compound_50336", "mw": 349.87 }, { "smiles": "CCNC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 50337, "name": "Compound_50337", "mw": 313.4 }, { "smiles": "CCC[NH2+]C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", "cid": 50338, "name": "Compound_50338", "mw": 363.89 }, { "smiles": "CCCNC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 50339, "name": "Compound_50339", "mw": 327.43 }, { "smiles": "CCCCCC[NH2+]C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", "cid": 50340, "name": "Compound_50340", "mw": 405.97 }, { "smiles": "CCCCCCNC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 50341, "name": "Compound_50341", "mw": 369.51 }, { "smiles": "CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42)OC.CS(=O)(=O)[O-]", "cid": 50342, "name": "Compound_50342", "mw": 559.71 }, { "smiles": "CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42)OC", "cid": 50343, "name": "Compound_50343", "mw": 463.6 }, { "smiles": "CCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N)OC.[Cl-]", "cid": 50344, "name": "Compound_50344", "mw": 501.01 }, { "smiles": "CCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N)OC", "cid": 50345, "name": "Compound_50345", "mw": 464.55 }, { "smiles": "CCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N)OC.[Cl-]", "cid": 50346, "name": "Compound_50346", "mw": 515.04 }, { "smiles": "CCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N)OC", "cid": 50347, "name": "Compound_50347", "mw": 478.57 }, { "smiles": "CCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N)OC.[Cl-]", "cid": 50348, "name": "Compound_50348", "mw": 529.06 }, { "smiles": "CCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N)OC", "cid": 50349, "name": "Compound_50349", "mw": 492.6 }, { "smiles": "CC(=O)NC1=CC=CC=C1CCO", "cid": 50350, "name": "Compound_50350", "mw": 179.22 }, { "smiles": "CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)CO)C=C[C@H]([C@@H]3O)O", "cid": 50351, "name": "Compound_50351", "mw": 306.36 }, { "smiles": "CC1=C2C3=C(C=CC2=C(C4=CC=CC=C14)CO)[C@H]([C@@H](C=C3)O)O", "cid": 50352, "name": "Compound_50352", "mw": 306.36 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC4=C(C3=C2CO)C=C[C@H]([C@@H]4O)O)CO", "cid": 50353, "name": "Compound_50353", "mw": 322.36 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C(O3)[N+](=O)[O-]", "cid": 50354, "name": "Compound_50354", "mw": 213.19 }, { "smiles": "CCCCNC1=CC=C(C=C1)[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", "cid": 50356, "name": "Compound_50356", "mw": 377.92 }, { "smiles": "CCCCNC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 50357, "name": "Compound_50357", "mw": 341.46 }, { "smiles": "CCCC(C)(C)SSCC[NH3+].[Cl-]", "cid": 50358, "name": "Compound_50358", "mw": 229.84 }, { "smiles": "CCCC(C)(C)SSCCN", "cid": 50359, "name": "Compound_50359", "mw": 193.38 }, { "smiles": "CC1=C(C=CC(=C1)C2=CC=CC=C2)[N+](=O)[O-]", "cid": 50360, "name": "Compound_50360", "mw": 213.24 }, { "smiles": "CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)[O-].C(CC[NH3+])C[C@@H](C(=O)O)N", "cid": 50361, "name": "Compound_50361", "mw": 406.5 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC(=C2)C=O", "cid": 50362, "name": "Compound_50362", "mw": 253.3 }, { "smiles": "C1=CC(=CC(=C1)N=NC2=CC=C(C=C2)N)CO", "cid": 50363, "name": "Compound_50363", "mw": 227.27 }, { "smiles": "CNC1=CC=C(C=C1)N=NC2=CC=CC(=C2)CO", "cid": 50364, "name": "Compound_50364", "mw": 241.29 }, { "smiles": "CC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N(C)C(=O)C", "cid": 50365, "name": "Compound_50365", "mw": 267.33 }, { "smiles": "CNC1=CC=C(C=C1)N=NC2=CC=CC(=C2)C(=O)O", "cid": 50366, "name": "Compound_50366", "mw": 255.28 }, { "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "cid": 50367, "name": "Compound_50367", "mw": 305.45 }, { "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=C(C=C2)O", "cid": 50368, "name": "Compound_50368", "mw": 321.45 }, { "smiles": "CC(C)(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O", "cid": 50369, "name": "Compound_50369", "mw": 244.29 }, { "smiles": "CCOC1=CC=CC=C1C(=O)NCC2=CC=C(C=C2)C", "cid": 50370, "name": "Compound_50370", "mw": 269.34 }, { "smiles": "CCCC(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2OCC", "cid": 50371, "name": "Compound_50371", "mw": 297.4 }, { "smiles": "CCCOC(=O)C1C2CCC([NH+]2C)CC1OC(=O)C3=CC=CC=C3.[Cl-]", "cid": 50372, "name": "Compound_50372", "mw": 367.87 }, { "smiles": "CCCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3", "cid": 50373, "name": "Compound_50373", "mw": 331.41 }, { "smiles": "CCOC(=O)CC1CC(OC1=O)COCC#C", "cid": 50374, "name": "Compound_50374", "mw": 240.25 }, { "smiles": "CCCCCCC(=O)OP(=C(C(Cl)(Cl)Cl)O)(OCC)OCC", "cid": 50375, "name": "Compound_50375", "mw": 397.66 }, { "smiles": "CCCCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OCC)OCC", "cid": 50376, "name": "Compound_50376", "mw": 383.64 }, { "smiles": "CCC(C1=CC=C(C=C1)C2=CC=CC=C2)N[NH3+].[Cl-]", "cid": 50377, "name": "Compound_50377", "mw": 262.78 }, { "smiles": "CCC(C1=CC=C(C=C1)C2=CC=CC=C2)NN", "cid": 50378, "name": "Compound_50378", "mw": 226.32 }, { "smiles": "CC1=CC(=NO1)C(=O)NNCCO", "cid": 50379, "name": "Compound_50379", "mw": 185.18 }, { "smiles": "CC(C1=CC=CC=C1)NN.CC(C1=CC=CC=C1)NN.OS(=O)(=O)O", "cid": 50380, "name": "Compound_50380", "mw": 370.48 }, { "smiles": "C1=CC=C(C=C1)CCCN[NH3+].OS(=O)(=O)[O-]", "cid": 50381, "name": "Compound_50381", "mw": 248.3 }, { "smiles": "COC1=C(C=C(C=C1)C23CN4CC(C2=O)(CN(C3)C4)C5=CC(=C(C=C5)OC)OC)OC", "cid": 50382, "name": "Compound_50382", "mw": 424.5 }, { "smiles": "COC1=CC=CC(=C1)C23CN4CC(C2=O)(CN(C3)C4)C5=CC(=CC=C5)OC", "cid": 50383, "name": "Compound_50383", "mw": 364.45 }, { "smiles": "COC1=CC=CC=C1C23CN4CC(C2=O)(CN(C3)C4)C5=CC=CC=C5OC", "cid": 50384, "name": "Compound_50384", "mw": 364.45 }, { "smiles": "COC1=CC=C(C=C1)C23CN4CC(C2=O)(CN(C3)C4)C5=CC=C(C=C5)OC", "cid": 50385, "name": "Compound_50385", "mw": 364.45 }, { "smiles": "CC1=CC2=C(C=C1C)NN=C(C2=O)CC(=O)O", "cid": 50386, "name": "Compound_50386", "mw": 232.24 }, { "smiles": "C1COCC[NH+]1CCOC(=O)CC2C=CC=CC=C2.[Cl-]", "cid": 50387, "name": "Compound_50387", "mw": 299.8 }, { "smiles": "C1COCCN1CCOC(=O)CC2C=CC=CC=C2", "cid": 50388, "name": "Compound_50388", "mw": 263.34 }, { "smiles": "C1COCC[NH+]1CCCOC(=O)CC2C=CC=CC=C2.[Cl-]", "cid": 50389, "name": "Compound_50389", "mw": 313.83 }, { "smiles": "C1COCCN1CCCOC(=O)CC2C=CC=CC=C2", "cid": 50390, "name": "Compound_50390", "mw": 277.36 }, { "smiles": "C1CC[NH+](CC1)CCOC(=O)CC2C=CC=CC=C2.[Cl-]", "cid": 50391, "name": "Compound_50391", "mw": 297.83 }, { "smiles": "C1CCN(CC1)CCOC(=O)CC2C=CC=CC=C2", "cid": 50392, "name": "Compound_50392", "mw": 261.37 }, { "smiles": "C1CC[NH+](CC1)CCCOC(=O)CC2C=CC=CC=C2.[Cl-]", "cid": 50393, "name": "Compound_50393", "mw": 311.85 }, { "smiles": "C1CCN(CC1)CCCOC(=O)CC2C=CC=CC=C2", "cid": 50394, "name": "Compound_50394", "mw": 275.39 }, { "smiles": "C1CC[NH+](C1)CCOC(=O)CC2C=CC=CC=C2.[Cl-]", "cid": 50395, "name": "Compound_50395", "mw": 283.8 }, { "smiles": "C1CCN(C1)CCOC(=O)CC2C=CC=CC=C2", "cid": 50396, "name": "Compound_50396", "mw": 247.34 }, { "smiles": "C1CC2CCC1CC2(C(=O)N)Br", "cid": 50397, "name": "Compound_50397", "mw": 232.12 }, { "smiles": "CC1(CC2CCC1CC2)C(=O)N", "cid": 50398, "name": "Compound_50398", "mw": 167.25 }, { "smiles": "CC1(CC2CCC1C=C2)C(=O)N", "cid": 50399, "name": "Compound_50399", "mw": 165.24 }, { "smiles": "CCCC1(CC2CCC1C=C2)C(=O)N", "cid": 50400, "name": "Compound_50400", "mw": 193.29 }, { "smiles": "CCC(CC)OCCOC(=O)N", "cid": 50401, "name": "Compound_50401", "mw": 175.23 }, { "smiles": "CCCC(C)OCCOC(=O)N", "cid": 50403, "name": "Compound_50403", "mw": 175.23 }, { "smiles": "CCC(C)COCCOC(=O)N", "cid": 50404, "name": "Compound_50404", "mw": 175.23 }, { "smiles": "CC(C)CCOCCOC(=O)N", "cid": 50405, "name": "Compound_50405", "mw": 175.23 }, { "smiles": "CCC(C)OCCOC(=O)N", "cid": 50406, "name": "Compound_50406", "mw": 161.2 }, { "smiles": "CCCCCOCCOC(=O)N", "cid": 50407, "name": "Compound_50407", "mw": 175.23 }, { "smiles": "CCCOCCOC(=O)N", "cid": 50408, "name": "Compound_50408", "mw": 147.17 }, { "smiles": "CC(C1=CC=C(C=C1)CC2=CC=CC=C2)[NH2+]NC(=O)OC.[Cl-]", "cid": 50409, "name": "Compound_50409", "mw": 320.82 }, { "smiles": "CC(C1=CC=C(C=C1)CC2=CC=CC=C2)NNC(=O)OC", "cid": 50410, "name": "Compound_50410", "mw": 284.36 }, { "smiles": "COC(=O)NNCC1=CC=CC=C1", "cid": 50411, "name": "Compound_50411", "mw": 180.21 }, { "smiles": "CCCCOC1=CC=C(C=C1)CNNC(=O)OCC", "cid": 50412, "name": "Compound_50412", "mw": 266.34 }, { "smiles": "CCOC(=O)NNC(C)C1=CC=C(C=C1)Cl", "cid": 50413, "name": "Compound_50413", "mw": 242.71 }, { "smiles": "CCC(C1=CC=CC=C1)NNC(=O)OCC", "cid": 50414, "name": "Compound_50414", "mw": 222.29 }, { "smiles": "CCOC(=O)NNC(C)C1=CC=C(C=C1)OC", "cid": 50415, "name": "Compound_50415", "mw": 238.29 }, { "smiles": "CC(C1=CC=CC=C1)NNC(=O)OC(C)(C)C", "cid": 50416, "name": "Compound_50416", "mw": 236.31 }, { "smiles": "CCOC(=O)NN(C(C)C1=CC=CC=C1)C(=O)OC", "cid": 50417, "name": "Compound_50417", "mw": 266.3 }, { "smiles": "C1=CC=C(C=C1)CC[NH2+]NC(=O)OCCCl.[Cl-]", "cid": 50418, "name": "Compound_50418", "mw": 279.17 }, { "smiles": "C1=CC=C(C=C1)CCNNC(=O)OCCCl", "cid": 50419, "name": "Compound_50419", "mw": 242.71 }, { "smiles": "CCOC(=O)NNCCC1=CC=CC=C1", "cid": 50420, "name": "Compound_50420", "mw": 208.26 }, { "smiles": "COC(=O)NNCCC1=CC=CC=C1", "cid": 50421, "name": "Compound_50421", "mw": 194.23 }, { "smiles": "CC1=CC2=C(C=C1C)NC(=O)C=C(C2=O)CN3CCCCC3", "cid": 50430, "name": "Compound_50430", "mw": 298.39 }, { "smiles": "C1CCC(C2=CC=CC=C2C1)(CN)N", "cid": 50431, "name": "Compound_50431", "mw": 190.29 }, { "smiles": "CN(COC)C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3", "cid": 50432, "name": "Compound_50432", "mw": 343.81 }, { "smiles": "CC1=C(OC2=C(C(=CC(=C12)OC)C(=O)C3=C(C=C(C=C3)Cl)Cl)OC)C", "cid": 50433, "name": "Compound_50433", "mw": 379.24 }, { "smiles": "COC1=CC2=C(C=C1CC3CCCNC3)C(=O)C4=CC=CC=C4C2=O", "cid": 50434, "name": "Compound_50434", "mw": 335.4 }, { "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)CC2=CC3=C(C=C2)OCO3", "cid": 50435, "name": "Compound_50435", "mw": 302.29 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC2=CC3=C(C=C2)OCO3", "cid": 50438, "name": "Compound_50438", "mw": 290.28 }, { "smiles": "CCCOC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", "cid": 50444, "name": "Compound_50444", "mw": 229.71 }, { "smiles": "CCCOC(=O)C(C1=CC=CC=C1)N", "cid": 50445, "name": "Compound_50445", "mw": 193.25 }, { "smiles": "CCCCCOC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", "cid": 50446, "name": "Compound_50446", "mw": 257.76 }, { "smiles": "CCCCCOC(=O)C(C1=CC=CC=C1)N", "cid": 50447, "name": "Compound_50447", "mw": 221.3 }, { "smiles": "CCCCCCOC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", "cid": 50448, "name": "Compound_50448", "mw": 271.79 }, { "smiles": "CCCCCCOC(=O)C(C1=CC=CC=C1)N", "cid": 50449, "name": "Compound_50449", "mw": 235.33 }, { "smiles": "CCCCCCCCOC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", "cid": 50450, "name": "Compound_50450", "mw": 299.84 }, { "smiles": "CCCCCCCCOC(=O)C(C1=CC=CC=C1)N", "cid": 50451, "name": "Compound_50451", "mw": 263.38 }, { "smiles": "CCCCCCCCCOC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", "cid": 50452, "name": "Compound_50452", "mw": 313.87 }, { "smiles": "CCCCCCCCCOC(=O)C(C1=CC=CC=C1)N", "cid": 50453, "name": "Compound_50453", "mw": 277.41 }, { "smiles": "CCCCCCCCN=CN1CCC(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3.CCCCCCCCN=CN1CCC(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3.O.OS(=O)(=O)O.OS(=O)(=O)O", "cid": 50454, "name": "Compound_50454", "mw": 995.4 }, { "smiles": "CCCCCCCCN=CN1CCC(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 50455, "name": "Compound_50455", "mw": 390.62 }, { "smiles": "CC(=NOCCN1CCOCC1)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 50458, "name": "Compound_50458", "mw": 457.53 }, { "smiles": "CC(C[N+](C)(C)C)C1=CC=CC=C1.[I-]", "cid": 50459, "name": "Compound_50459", "mw": 305.2 }, { "smiles": "CC(CCC1=CC=CC=C1)[N+](C)(C)C.[I-]", "cid": 50461, "name": "Compound_50461", "mw": 319.23 }, { "smiles": "CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC", "cid": 50463, "name": "Compound_50463", "mw": 425.57 }, { "smiles": "CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CCC(O3)CN)N)NC)N)O", "cid": 50464, "name": "Compound_50464", "mw": 463.58 }, { "smiles": "C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F", "cid": 50465, "name": "Compound_50465", "mw": 255.03 }, { "smiles": "C1C[NH+](CC2=C1C=CC=C2C3=CC=CC=C3)CC4=CC=CC=C4.[Cl-]", "cid": 50466, "name": "Compound_50466", "mw": 335.88 }, { "smiles": "C1CN(CC2=C1C=CC=C2C3=CC=CC=C3)CC4=CC=CC=C4", "cid": 50467, "name": "Compound_50467", "mw": 299.42 }, { "smiles": "CC1CC2=C(C[NH+]1CC3=CC=CC=C3)C(=CC=C2)C4=CC=CC=C4.[Cl-]", "cid": 50468, "name": "Compound_50468", "mw": 349.91 }, { "smiles": "CC1CC2=C(CN1CC3=CC=CC=C3)C(=CC=C2)C4=CC=CC=C4", "cid": 50469, "name": "Compound_50469", "mw": 313.44 }, { "smiles": "C1C[NH2+]CC2=C1C=CC=C2C3=CC=CC=C3.[Cl-]", "cid": 50470, "name": "Compound_50470", "mw": 245.75 }, { "smiles": "C1CNCC2=C1C=CC=C2C3=CC=CC=C3", "cid": 50471, "name": "Compound_50471", "mw": 209.29 }, { "smiles": "CC1CC2=C(C[NH2+]1)C(=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 50472, "name": "Compound_50472", "mw": 259.78 }, { "smiles": "CC1CC2=C(CN1)C(=CC=C2)C3=CC=CC=C3", "cid": 50473, "name": "Compound_50473", "mw": 223.32 }, { "smiles": "C1=CC=C(C=C1)CCNNC(=O)OCCO", "cid": 50475, "name": "Compound_50475", "mw": 224.26 }, { "smiles": "CCC(CC1=C(C(=C(C=C1I)I)NC=O)I)C(=O)O", "cid": 50476, "name": "Compound_50476", "mw": 598.94 }, { "smiles": "CCCCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)O)I)I", "cid": 50478, "name": "Compound_50478", "mw": 669.08 }, { "smiles": "CCC(CC1=C(C(=C(C=C1I)I)NC(=O)CC)I)C(=O)O", "cid": 50480, "name": "Compound_50480", "mw": 627.0 }, { "smiles": "CCCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)O)I)I", "cid": 50482, "name": "Compound_50482", "mw": 655.05 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)NC=C2CN3CCOCC3.O", "cid": 50483, "name": "Compound_50483", "mw": 276.34 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)NC=C2CN3CCOCC3", "cid": 50484, "name": "Compound_50484", "mw": 258.32 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)NC=C2CN3CCCCC3", "cid": 50485, "name": "Compound_50485", "mw": 256.35 }, { "smiles": "CCOP(=O)(C(C(Cl)(Cl)Cl)OC(=O)C(C)C)OCC", "cid": 50488, "name": "Compound_50488", "mw": 355.58 }, { "smiles": "COC1=CC=C(C=C1)CC2=C[NH+]=CC3=CC4=C(C=C32)OCO4.CS(=O)(=O)[O-]", "cid": 50489, "name": "Compound_50489", "mw": 389.43 }, { "smiles": "COC1=CC=C(C=C1)CC2=CN=CC3=CC4=C(C=C32)OCO4", "cid": 50490, "name": "Compound_50490", "mw": 293.32 }, { "smiles": "CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)OCOC(=O)C(C)(C)C)C", "cid": 50491, "name": "Compound_50491", "mw": 347.39 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC.CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C.CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C", "cid": 50493, "name": "Compound_50493", "mw": 646.79 }, { "smiles": "C1CCC(CC1)NC2=C(C(=O)OC3=CC=CC=C32)N", "cid": 50494, "name": "Compound_50494", "mw": 258.32 }, { "smiles": "CCCN(CCC)C1=C(C(=O)OC2=CC=CC=C21)N", "cid": 50495, "name": "Compound_50495", "mw": 260.34 }, { "smiles": "C1CN(CCN1C2=CC=CC=C2)C3=C(C(=O)OC4=CC=CC=C43)N", "cid": 50496, "name": "Compound_50496", "mw": 321.38 }, { "smiles": "CN(C)CC1=C(C=CC2=C1C(=C(O2)Cl)C3=CC=CC=C3)O", "cid": 50497, "name": "Compound_50497", "mw": 301.77 }, { "smiles": "CC[NH+](CC)CC1=C(C=CC2=C1C(=C(O2)C3=CC=CC=C3)Cl)O.[Cl-]", "cid": 50498, "name": "Compound_50498", "mw": 366.29 }, { "smiles": "CCN(CC)CC1=C(C=CC2=C1C(=C(O2)C3=CC=CC=C3)Cl)O", "cid": 50499, "name": "Compound_50499", "mw": 329.83 }, { "smiles": "C1CCN(CC1)CC2=C(C=CC3=C2C(=C(O3)C4=CC=CC=C4)Cl)O", "cid": 50500, "name": "Compound_50500", "mw": 341.84 }, { "smiles": "C1COCCN1CC2=C(C=CC3=C2C(=C(O3)C4=CC=CC=C4)Cl)O", "cid": 50501, "name": "Compound_50501", "mw": 343.81 }, { "smiles": "C1CN(CCN1CC2=C(C=CC3=C2C(=C(O3)C4=CC=CC=C4)Cl)O)C5=CC=CC=C5", "cid": 50502, "name": "Compound_50502", "mw": 418.92 }, { "smiles": "CN(C)CC1=CC2=C(C=C(O2)C3=CC=CC=C3)C(=C1O)Br", "cid": 50503, "name": "Compound_50503", "mw": 346.22 }, { "smiles": "C1CCN(CC1)CC2=CC3=C(C=C(O3)C4=CC=CC=C4)C(=C2O)Br", "cid": 50504, "name": "Compound_50504", "mw": 386.29 }, { "smiles": "C1COCCN1CC2=CC3=C(C=C(O3)C4=CC=CC=C4)C(=C2O)Br", "cid": 50505, "name": "Compound_50505", "mw": 388.26 }, { "smiles": "C1CN(CCN1CC2=CC3=C(C=C(O3)C4=CC=CC=C4)C(=C2O)Br)C5=CC=CC=C5", "cid": 50506, "name": "Compound_50506", "mw": 463.38 }, { "smiles": "CC[NH+](CC)CC1=CC2=C(C(=C(O2)Br)C3=CC=CC=C3)C(=C1O)Br.[Cl-]", "cid": 50507, "name": "Compound_50507", "mw": 489.64 }, { "smiles": "CCN(CC)CC1=CC2=C(C(=C(O2)Br)C3=CC=CC=C3)C(=C1O)Br", "cid": 50508, "name": "Compound_50508", "mw": 453.17 }, { "smiles": "C1CCN(CC1)CC2=CC3=C(C(=C(O3)Br)C4=CC=CC=C4)C(=C2O)Br", "cid": 50509, "name": "Compound_50509", "mw": 465.19 }, { "smiles": "C1COCCN1CC2=CC3=C(C(=C(O3)Br)C4=CC=CC=C4)C(=C2O)Br", "cid": 50510, "name": "Compound_50510", "mw": 467.16 }, { "smiles": "C1CN(CCN1CC2=CC3=C(C(=C(O3)Br)C4=CC=CC=C4)C(=C2O)Br)C5=CC=CC=C5", "cid": 50511, "name": "Compound_50511", "mw": 542.27 }, { "smiles": "C1=CC=C(C=C1)CNCC2=C3C(=CC(=C2O)Br)C(=C(O3)Br)C4=CC=CC=C4", "cid": 50512, "name": "Compound_50512", "mw": 487.19 }, { "smiles": "C(CNCC(=O)NCC(=O)O)C(N)(P(=O)(O)O)P(=O)(O)O.O.O", "cid": 50513, "name": "Compound_50513", "mw": 385.2 }, { "smiles": "C(CNCC(=O)NCC(=O)O)C(N)(P(=O)(O)O)P(=O)(O)O", "cid": 50514, "name": "Compound_50514", "mw": 349.17 }, { "smiles": "CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)N", "cid": 50515, "name": "Compound_50515", "mw": 283.33 }, { "smiles": "CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl", "cid": 50516, "name": "Compound_50516", "mw": 502.92 }, { "smiles": "C=CCOC1=CC=C(C=C1)[NH2+]C(=NCC2=CC=CC=C2)NC3=CC=CC=C3.[Br-]", "cid": 50517, "name": "Compound_50517", "mw": 438.37 }, { "smiles": "C=CCOC1=CC=C(C=C1)NC(=NCC2=CC=CC=C2)NC3=CC=CC=C3", "cid": 50518, "name": "Compound_50518", "mw": 357.46 }, { "smiles": "CC1=CC=C(C=C1)NC(=NCC2=CC=CC=C2)[NH2+]C3=CC=C(C=C3)OCC=C.[Br-]", "cid": 50519, "name": "Compound_50519", "mw": 452.4 }, { "smiles": "CC1=CC=C(C=C1)NC(=NCC2=CC=CC=C2)NC3=CC=C(C=C3)OCC=C", "cid": 50520, "name": "Compound_50520", "mw": 371.48 }, { "smiles": "COC1=CC=C(C=C1)NC(=NCC2=CC=CC=C2)[NH2+]C3=CC=C(C=C3)OCC=C.[Br-]", "cid": 50521, "name": "Compound_50521", "mw": 468.4 }, { "smiles": "COC1=CC=C(C=C1)NC(=NCC2=CC=CC=C2)NC3=CC=C(C=C3)OCC=C", "cid": 50522, "name": "Compound_50522", "mw": 387.48 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=NCC2=CC=CC=C2)[NH2+]C3=CC=C(C=C3)OCC=C.[Br-]", "cid": 50523, "name": "Compound_50523", "mw": 482.42 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=NCC2=CC=CC=C2)NC3=CC=C(C=C3)OCC=C", "cid": 50524, "name": "Compound_50524", "mw": 401.51 }, { "smiles": "C=CCOC1=CC=C(C=C1)[NH2+]C(=NCC2=CC=CC=C2)NC3=CC=C(C=C3)Cl.[Br-]", "cid": 50525, "name": "Compound_50525", "mw": 472.81 }, { "smiles": "C=CCOC1=CC=C(C=C1)NC(=NCC2=CC=CC=C2)NC3=CC=C(C=C3)Cl", "cid": 50526, "name": "Compound_50526", "mw": 391.9 }, { "smiles": "C=CCOC1=CC=C(C=C1)N=C([NH2+]CCC2=CC=C(C=C2)Cl)NC3=CC=CC=C3.[Br-]", "cid": 50527, "name": "Compound_50527", "mw": 486.84 }, { "smiles": "C=CCOC1=CC=C(C=C1)NC(=NCCC2=CC=C(C=C2)Cl)NC3=CC=CC=C3", "cid": 50528, "name": "Compound_50528", "mw": 405.93 }, { "smiles": "CC1=CC=C(C=C1)NC(=NCCC2=CC=C(C=C2)Cl)[NH2+]C3=CC=C(C=C3)OCC=C.[Br-]", "cid": 50529, "name": "Compound_50529", "mw": 500.87 }, { "smiles": "CC1=CC=C(C=C1)NC(=NCCC2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)OCC=C", "cid": 50530, "name": "Compound_50530", "mw": 419.96 }, { "smiles": "C=CCOC1=CC=C(C=C1)[NH2+]C(=NCCC2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)Cl.[Br-]", "cid": 50531, "name": "Compound_50531", "mw": 521.29 }, { "smiles": "C=CCOC1=CC=C(C=C1)NC(=NCCC2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)Cl", "cid": 50532, "name": "Compound_50532", "mw": 440.37 }, { "smiles": "C=CCOC1=CC=C(C=C1)[NH2+]C(=NCCC2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)Br.[Br-]", "cid": 50533, "name": "Compound_50533", "mw": 565.74 }, { "smiles": "C=CCOC1=CC=C(C=C1)NC(=NCCC2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)Br", "cid": 50534, "name": "Compound_50534", "mw": 484.83 }, { "smiles": "CC(=CC(=O)OC)NC(C1=CC=C(C=C1)O)C(=O)O", "cid": 50536, "name": "Compound_50536", "mw": 265.26 }, { "smiles": "CC(C)N[C@H]1C2CCC([C@@]1(C3=CC(=C(C=C3)Cl)Cl)O)CC2.CS(=O)(=O)O", "cid": 50537, "name": "Compound_50537", "mw": 424.39 }, { "smiles": "CC(C)N[C@H]1C2CCC([C@@]1(C3=CC(=C(C=C3)Cl)Cl)O)CC2", "cid": 50538, "name": "Compound_50538", "mw": 328.28 }, { "smiles": "COC1=CC=CC(=O)C(=C1OC)O", "cid": 50539, "name": "Compound_50539", "mw": 182.17 }, { "smiles": "[2H]C([2H])([2H])/C(=C/C)/C", "cid": 50540, "name": "Compound_50540", "mw": 73.15 }, { "smiles": "[2H]C([2H])([2H])/C(=C/CC)/C", "cid": 50541, "name": "Compound_50541", "mw": 87.18 }, { "smiles": "[2H]C([2H])([2H])/C(=C/C(C)C)/C", "cid": 50542, "name": "Compound_50542", "mw": 101.21 }, { "smiles": "CCC(=COC)C", "cid": 50543, "name": "Compound_50543", "mw": 100.16 }, { "smiles": "C1=CC(=C(C2=C1OC3=C(C(=C(C=C23)Cl)Cl)Cl)Cl)Cl", "cid": 50544, "name": "Compound_50544", "mw": 340.42 }, { "smiles": "C[C@@H](C(=O)O)NC(=O)CNCCC(N)(P(=O)(O)O)P(=O)(O)O", "cid": 50546, "name": "Compound_50546", "mw": 363.2 }, { "smiles": "CC1=CC(=C(C=C1)C(C)C)OCC2=CC=CC=C2", "cid": 50547, "name": "Compound_50547", "mw": 240.35 }, { "smiles": "CCC(CC(C)C)COC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", "cid": 50560, "name": "Compound_50560", "mw": 367.7 }, { "smiles": "CC(C)C1=NN=C(S1)[NH+](CC(=O)C2=CC=CC=C2)C3=NCCN3.[I-]", "cid": 50561, "name": "Compound_50561", "mw": 457.34 }, { "smiles": "CC(C)C1=NN=C(S1)N(CC(=O)C2=CC=CC=C2)C3=NCCN3", "cid": 50562, "name": "Compound_50562", "mw": 329.43 }, { "smiles": "CC1=NN=C(S1)[NH+](CC(=O)C2=CC=C(C=C2)OC)C3=NCCN3.[I-]", "cid": 50563, "name": "Compound_50563", "mw": 459.31 }, { "smiles": "CC1=NN=C(S1)N(CC(=O)C2=CC=C(C=C2)OC)C3=NCCN3", "cid": 50564, "name": "Compound_50564", "mw": 331.4 }, { "smiles": "CC(C)C1=NN=C(S1)[NH+](CC(=O)C2=CC=C(C=C2)OC)C3=NCCN3.[I-]", "cid": 50565, "name": "Compound_50565", "mw": 487.37 }, { "smiles": "CC(C)C1=NN=C(S1)N(CC(=O)C2=CC=C(C=C2)OC)C3=NCCN3", "cid": 50566, "name": "Compound_50566", "mw": 359.46 }, { "smiles": "CC(C)CC1=NN=C(S1)[NH+](CC(=O)C2=CC=C(C=C2)OC)C3=NCCN3.[I-]", "cid": 50567, "name": "Compound_50567", "mw": 501.39 }, { "smiles": "CC(C)CC1=NN=C(S1)N(CC(=O)C2=CC=C(C=C2)OC)C3=NCCN3", "cid": 50568, "name": "Compound_50568", "mw": 373.48 }, { "smiles": "C1=CC=C(C=C1)C2=CN=NC(=N2)NNC(=O)C(F)(F)F", "cid": 50569, "name": "Compound_50569", "mw": 283.21 }, { "smiles": "CC(=O)NNC1=NC(=CN=N1)C2=CC=CC=C2", "cid": 50570, "name": "Compound_50570", "mw": 229.24 }, { "smiles": "C1=CC=C(C=C1)C2=CN=NC(=N2)C(C(=O)N[NH3+])[NH3+].[Br-].[Br-]", "cid": 50571, "name": "Compound_50571", "mw": 406.08 }, { "smiles": "C1=CC=C(C=C1)C2=CN=NC(=N2)C(C(=O)NN)N", "cid": 50572, "name": "Compound_50572", "mw": 244.26 }, { "smiles": "CC(C(=O)NNC1=NC(=CN=N1)C2=CC=C(C=C2)Cl)N", "cid": 50574, "name": "Compound_50574", "mw": 292.73 }, { "smiles": "C=CC1C[NH+]2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O.C1=CC=C(C=C1)C(C(=O)[O-])O", "cid": 50575, "name": "Compound_50575", "mw": 446.55 }, { "smiles": "CCCCN(CCC#N)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 50576, "name": "Compound_50576", "mw": 351.41 }, { "smiles": "CCC1=CC(=C(N=C1)N=O)CC", "cid": 50577, "name": "Compound_50577", "mw": 164.21 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=C(C#N)C#N", "cid": 50578, "name": "Compound_50578", "mw": 189.13 }, { "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCCC2.[Cl-]", "cid": 50579, "name": "Compound_50579", "mw": 384.95 }, { "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCC2", "cid": 50580, "name": "Compound_50580", "mw": 348.49 }, { "smiles": "CCCCCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCCC2.[Cl-]", "cid": 50581, "name": "Compound_50581", "mw": 441.06 }, { "smiles": "CCCCCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCC2", "cid": 50582, "name": "Compound_50582", "mw": 404.6 }, { "smiles": "C1CC(=O)N(C1=O)C2CC(=O)N(C2=O)C3=CC=CC=C3", "cid": 50583, "name": "Compound_50583", "mw": 272.26 }, { "smiles": "CC1=CC(=CC=C1)N2C(=O)CC(C2=O)N3C(=O)CCC3=O", "cid": 50584, "name": "Compound_50584", "mw": 286.29 }, { "smiles": "CC1=C(C(=CC=C1)C)N2C(=O)CC(C2=O)N3C(=O)CCC3=O", "cid": 50585, "name": "Compound_50585", "mw": 300.31 }, { "smiles": "CC1=NC2=CC=CC=C2C(=O)N1C3CCC(=O)N(C3=O)C4=CC=C(C=C4)C(=O)O", "cid": 50586, "name": "Compound_50586", "mw": 391.38 }, { "smiles": "CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N", "cid": 50587, "name": "Compound_50587", "mw": 679.78 }, { "smiles": "CC(=NNC1=NN=C(C=C1)N2CCOCC2)CC(=O)OC(C)(C)C", "cid": 50588, "name": "Compound_50588", "mw": 335.41 }, { "smiles": "C1=CC(=CC=C1C(=O)O)N=NC2=C(C=CC3=C2C=CC(=C3)C(=O)O)O", "cid": 50589, "name": "Compound_50589", "mw": 336.3 }, { "smiles": "C1CC1C(=O)N(C2CCOC2=O)C3=CC(=CC=C3)Cl", "cid": 50590, "name": "Compound_50590", "mw": 279.72 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)O", "cid": 50591, "name": "Compound_50591", "mw": 133.15 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(C=CC3=C2C=CC(=C3)C(=O)O)O", "cid": 50594, "name": "Compound_50594", "mw": 292.29 }, { "smiles": "C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)C(=O)O)O)S(=O)(=O)O", "cid": 50595, "name": "Compound_50595", "mw": 372.36 }, { "smiles": "C1=CC(=CC=C1C(=O)O)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O", "cid": 50596, "name": "Compound_50596", "mw": 372.36 }, { "smiles": "C(=CC=CCl)C=CCl", "cid": 50597, "name": "Compound_50597", "mw": 149.02 }, { "smiles": "CCN(CC)C(=S)SC(=O)N(C)C", "cid": 50598, "name": "Compound_50598", "mw": 220.36 }, { "smiles": "CN(C)C1=C2C(=C(C=C1)N(C)C)C(=O)C3=C(C=CC(=C3C2=O)O)O", "cid": 50601, "name": "Compound_50601", "mw": 326.35 }, { "smiles": "C1=CC=C(C=C1)CCNC2=C3C(=C(C=C2)NCCC4=CC=CC=C4)C(=O)C5=C(C=CC(=C5C3=O)O)O", "cid": 50602, "name": "Compound_50602", "mw": 478.55 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C(=C(C=C3)SCC(=O)O)C=CC=C4C2=O", "cid": 50603, "name": "Compound_50603", "mw": 320.37 }, { "smiles": "CCOC(=O)CSC1=C2C=CC=C3C2=C(C=C1)C4=CC=CC=C4C3=O", "cid": 50604, "name": "Compound_50604", "mw": 348.42 }, { "smiles": "C1=CC2=C(C=CC3=C2C(=C1)C(=O)C4=C3C=CC(=C4)O)O", "cid": 50605, "name": "Compound_50605", "mw": 262.26 }, { "smiles": "CC1=CC=C(C=C1)NC2=C3C=CC=C4C3=C(C=C2)C5=CC=CC=C5C4=O", "cid": 50606, "name": "Compound_50606", "mw": 335.41 }, { "smiles": "CCCCC=CCCOC(=O)C", "cid": 50607, "name": "Compound_50607", "mw": 170.25 }, { "smiles": "CCCCC=CCC(=O)OC", "cid": 50608, "name": "Compound_50608", "mw": 156.22 }, { "smiles": "CCCCCCCCCCOC(=O)C1=CC=C(C=C1)O", "cid": 50609, "name": "Compound_50609", "mw": 278.39 }, { "smiles": "C1=C(C=C(C2=C1C3=C(O2)C(=CC(=C3Cl)Cl)Cl)Cl)Cl", "cid": 50610, "name": "Compound_50610", "mw": 340.42 }, { "smiles": "C1=C(C2=C(C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)C(=C1Cl)Cl)Cl", "cid": 50611, "name": "Compound_50611", "mw": 409.31 }, { "smiles": "C1=C(C2=C(C3=C(O2)C(=CC(=C3Cl)Cl)Cl)C(=C1Cl)Cl)Cl", "cid": 50612, "name": "Compound_50612", "mw": 374.87 }, { "smiles": "C1=C(C=C(C2=C1C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl", "cid": 50613, "name": "Compound_50613", "mw": 374.86 }, { "smiles": "CN1C(=NN=N1)SCC2=C(N3C([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O", "cid": 50614, "name": "Compound_50614", "mw": 575.63 }, { "smiles": "C[NH+](C)C[C@@H]1C2CCC(C1C3=CC=CC=C3Cl)CC2.[Cl-]", "cid": 50615, "name": "Compound_50615", "mw": 314.3 }, { "smiles": "CN(C)C[C@@H]1C2CCC(C1C3=CC=CC=C3Cl)CC2", "cid": 50616, "name": "Compound_50616", "mw": 277.84 }, { "smiles": "C[NH+](C)C[C@@H]1C2CCC(C1C3=CC=C(C=C3)F)CC2.[Cl-]", "cid": 50617, "name": "Compound_50617", "mw": 297.85 }, { "smiles": "CN(C)C[C@@H]1C2CCC(C1C3=CC=C(C=C3)F)CC2", "cid": 50618, "name": "Compound_50618", "mw": 261.38 }, { "smiles": "C[NH2+]C[C@@H]1C2CCC(C1C3=CC=C(C=C3)Br)CC2.[Cl-]", "cid": 50619, "name": "Compound_50619", "mw": 344.72 }, { "smiles": "CNCC1C2CCC(C1C3=CC=C(C=C3)Br)CC2", "cid": 50620, "name": "Compound_50620", "mw": 308.26 }, { "smiles": "C[NH+](C)C[C@H]1[C@H](C2CCC1CC2)C3=CC=C(C=C3)Cl.[Cl-]", "cid": 50621, "name": "Compound_50621", "mw": 314.3 }, { "smiles": "CN(C)C[C@H]1[C@H](C2CCC1CC2)C3=CC=C(C=C3)Cl", "cid": 50622, "name": "Compound_50622", "mw": 277.84 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=C(C(=C(C=C2)Cl)[N+](=O)[O-])C(=O)O", "cid": 50623, "name": "Compound_50623", "mw": 305.67 }, { "smiles": "CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-])CC(=O)[O-].[Na+].[Na+]", "cid": 50624, "name": "Compound_50624", "mw": 628.65 }, { "smiles": "CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O)CC(=O)O", "cid": 50625, "name": "Compound_50625", "mw": 584.68 }, { "smiles": "CCCCN(CCCC)CC(C1=CC=CC2=C1C=CC(=C2)Cl)O", "cid": 50626, "name": "Compound_50626", "mw": 333.9 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C(O2)C(=C(C=C3)Cl)Cl", "cid": 50627, "name": "Compound_50627", "mw": 287.53 }, { "smiles": "CCN(CCOCC)C(=O)C", "cid": 50628, "name": "Compound_50628", "mw": 159.23 }, { "smiles": "CC(C[NH2+]C)(C1=C(C=CC(=C1)OC)OC)O.[Cl-]", "cid": 50629, "name": "Compound_50629", "mw": 261.75 }, { "smiles": "CC(CNC)(C1=C(C=CC(=C1)OC)OC)O", "cid": 50630, "name": "Compound_50630", "mw": 225.29 }, { "smiles": "CC(C[NH+](C)C)(C1=C(C=CC(=C1)OC)OC)O.[Cl-]", "cid": 50631, "name": "Compound_50631", "mw": 275.78 }, { "smiles": "CC(CN(C)C)(C1=C(C=CC(=C1)OC)OC)O", "cid": 50632, "name": "Compound_50632", "mw": 239.31 }, { "smiles": "C1CC[NH+](CC1)CCCOC(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 50633, "name": "Compound_50633", "mw": 298.81 }, { "smiles": "C1CCN(CC1)CCCOC(=O)C2=CC=C(C=C2)N", "cid": 50634, "name": "Compound_50634", "mw": 262.35 }, { "smiles": "CC(C)CC[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50635, "name": "Compound_50635", "mw": 314.86 }, { "smiles": "CC(C)CCNC(C)(C)COC(=O)C1=CC=C(C=C1)N", "cid": 50636, "name": "Compound_50636", "mw": 278.4 }, { "smiles": "CC1CCC[NH+](C1)CCCOC(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 50637, "name": "Compound_50637", "mw": 312.84 }, { "smiles": "CC1CCCN(C1)CCCOC(=O)C2=CC=C(C=C2)N", "cid": 50638, "name": "Compound_50638", "mw": 276.38 }, { "smiles": "CC(C)CC[NH2+]CC(C)(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50639, "name": "Compound_50639", "mw": 314.86 }, { "smiles": "CC(C)CCNCC(C)(C)OC(=O)C1=CC=C(C=C1)N", "cid": 50640, "name": "Compound_50640", "mw": 278.4 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)OC.[Cl-]", "cid": 50641, "name": "Compound_50641", "mw": 403.95 }, { "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)OC", "cid": 50642, "name": "Compound_50642", "mw": 367.49 }, { "smiles": "CC(C)(COC(=O)C1=CC=C(C=C1)N)[NH2+]C2CCCCC2.[Cl-]", "cid": 50643, "name": "Compound_50643", "mw": 326.87 }, { "smiles": "CC(C)(COC(=O)C1=CC=C(C=C1)N)NC2CCCCC2", "cid": 50644, "name": "Compound_50644", "mw": 290.41 }, { "smiles": "CC(C1COC2=CC=CC=C2O1)N3CCOCC3", "cid": 50645, "name": "Compound_50645", "mw": 249.31 }, { "smiles": "CC(C)CCC1(C(=O)NC(=O)NC1=O)CC(=O)C(C)(C)C", "cid": 50646, "name": "Compound_50646", "mw": 296.37 }, { "smiles": "CC[NH+](CCN1C2=CC=CC=C2N=N1)CCCl.[Cl-]", "cid": 50649, "name": "Compound_50649", "mw": 289.21 }, { "smiles": "CCN(CCN1C2=CC=CC=C2N=N1)CCCl", "cid": 50650, "name": "Compound_50650", "mw": 252.75 }, { "smiles": "C[N+]1=CC=CC(=C1)N=NC2=C(C=C(C=C2)N(C)C)OC(=O)N(C)C.[I-]", "cid": 50651, "name": "Compound_50651", "mw": 455.3 }, { "smiles": "CC(C)(C)C(=O)CC1(C(=O)NC(=O)NC1=O)CC=C", "cid": 50653, "name": "Compound_50653", "mw": 266.3 }, { "smiles": "C1=CC(=CC=C1C=O)NC2=CC=C(C=C2)O", "cid": 50654, "name": "Compound_50654", "mw": 213.24 }, { "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2N=C1CCN3CCCCC3.[Cl-]", "cid": 50655, "name": "Compound_50655", "mw": 364.97 }, { "smiles": "CCN(CC)CCN1C2=CC=CC=C2N=C1CCN3CCCCC3", "cid": 50656, "name": "Compound_50656", "mw": 328.5 }, { "smiles": "C1=COC(=C1)CC=CC(=O)O", "cid": 50657, "name": "Compound_50657", "mw": 152.15 }, { "smiles": "CC(C)(C)CC(=O)NSC1=NC(=O)CN1C(=O)C2=CC=CC=C2", "cid": 50658, "name": "Compound_50658", "mw": 333.41 }, { "smiles": "CCN(CC)CC[N+]1(C=NC2=CC=CC=C21)CCN3CCCC3.[Cl-]", "cid": 50659, "name": "Compound_50659", "mw": 350.94 }, { "smiles": "C[N+]12CCCC(C1)C(C2)OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]", "cid": 50661, "name": "Compound_50661", "mw": 416.36 }, { "smiles": "C1CC2C[NH+](C1)CC2OC(=O)C3C4=CC=CC=C4C5=CC=CC=C35.[Cl-]", "cid": 50663, "name": "Compound_50663", "mw": 355.87 }, { "smiles": "C1CC2CN(C1)CC2OC(=O)C3C4=CC=CC=C4C5=CC=CC=C35", "cid": 50664, "name": "Compound_50664", "mw": 319.4 }, { "smiles": "C1CC2C[NH+](C1)CC2OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", "cid": 50665, "name": "Compound_50665", "mw": 357.88 }, { "smiles": "C1CC2CN(C1)CC2OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 50666, "name": "Compound_50666", "mw": 321.42 }, { "smiles": "CN(C1=CC=C(C=C1)Br)C(=O)OC2=C(N=CC=C2)C[N+](C)(C)C.[Br-]", "cid": 50667, "name": "Compound_50667", "mw": 459.18 }, { "smiles": "C[N+](C)(C)C(=O)OCC[C@H]1C[C@H]1CCOC(=O)[N+](C)(C)C.[I-].[I-]", "cid": 50669, "name": "Compound_50669", "mw": 556.22 }, { "smiles": "C[N+](C)(C)C(=O)OCC[C@@H]1C[C@H]1CCOC(=O)[N+](C)(C)C.[I-].[I-]", "cid": 50671, "name": "Compound_50671", "mw": 556.22 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(=C)OCCC(C)C", "cid": 50673, "name": "Compound_50673", "mw": 268.31 }, { "smiles": "CC[NH+](CC)CC1=C(C=CC=N1)OC(=O)N(C)C2=CC=CC=C2.[Cl-]", "cid": 50674, "name": "Compound_50674", "mw": 349.86 }, { "smiles": "CCN(CC)CC1=C(C=CC=N1)OC(=O)N(C)C2=CC=CC=C2", "cid": 50675, "name": "Compound_50675", "mw": 313.4 }, { "smiles": "CCN1CCN(CC1)C(C)C2COC3=CC=CC=C3O2", "cid": 50676, "name": "Compound_50676", "mw": 276.38 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C2=CC=C(C=C2)C)CC", "cid": 50677, "name": "Compound_50677", "mw": 274.32 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC(=O)C(C)(C)C", "cid": 50678, "name": "Compound_50678", "mw": 254.29 }, { "smiles": "CCC(CC)[NH2+]C(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50679, "name": "Compound_50679", "mw": 300.83 }, { "smiles": "CCC(CC)NC(C)COC(=O)C1=CC=C(C=C1)N", "cid": 50680, "name": "Compound_50680", "mw": 264.37 }, { "smiles": "C1CCN(C1)OC(=O)NC2=C(C=C(C=C2)Cl)Cl", "cid": 50681, "name": "Compound_50681", "mw": 275.13 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CCN2C3=CC=CC=C3N=N2)CCCl.[Cl-]", "cid": 50682, "name": "Compound_50682", "mw": 351.28 }, { "smiles": "C1=CC=C(C=C1)CN(CCN2C3=CC=CC=C3N=N2)CCCl", "cid": 50683, "name": "Compound_50683", "mw": 314.82 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CCCl)CC2=NC3=CC=CC=C3N2.[Cl-]", "cid": 50684, "name": "Compound_50684", "mw": 336.27 }, { "smiles": "C1=CC=C(C=C1)CN(CCCl)CC2=NC3=CC=CC=C3N2", "cid": 50685, "name": "Compound_50685", "mw": 299.81 }, { "smiles": "CCOC(=O)C1CCC[NH+](C1)CCCOC(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 50686, "name": "Compound_50686", "mw": 370.88 }, { "smiles": "CCOC(=O)C1CCCN(C1)CCCOC(=O)C2=CC=C(C=C2)N", "cid": 50687, "name": "Compound_50687", "mw": 334.42 }, { "smiles": "CC1CCC(CC1)[NH2+]CCOC(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 50688, "name": "Compound_50688", "mw": 312.84 }, { "smiles": "CC1CCC(CC1)NCCOC(=O)C2=CC=C(C=C2)N", "cid": 50689, "name": "Compound_50689", "mw": 276.38 }, { "smiles": "C(CF)C(C(=O)O)O", "cid": 50692, "name": "Compound_50692", "mw": 122.09 }, { "smiles": "C1CC[NH2+]C(C1)CCOC(=O)C2=CC(=CC=C2)N.[Cl-]", "cid": 50693, "name": "Compound_50693", "mw": 284.79 }, { "smiles": "C1CCNC(C1)CCOC(=O)C2=CC(=CC=C2)N", "cid": 50694, "name": "Compound_50694", "mw": 248.33 }, { "smiles": "C1CC[NH2+]C(C1)CCOC(=O)C2=CC=CC=C2N.[Cl-]", "cid": 50695, "name": "Compound_50695", "mw": 284.79 }, { "smiles": "C1CC[NH2+]C(C1)CCOC(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 50696, "name": "Compound_50696", "mw": 284.79 }, { "smiles": "C1CCNC(C1)CCOC(=O)C2=CC=C(C=C2)N", "cid": 50697, "name": "Compound_50697", "mw": 248.33 }, { "smiles": "CCC[NH2+]C(C)(C)COC(=O)C1=CC(=CC=C1)N.[Cl-]", "cid": 50698, "name": "Compound_50698", "mw": 286.8 }, { "smiles": "CCCNC(C)(C)COC(=O)C1=CC(=CC=C1)N", "cid": 50699, "name": "Compound_50699", "mw": 250.34 }, { "smiles": "CCC[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50700, "name": "Compound_50700", "mw": 286.8 }, { "smiles": "CCCNC(C)(C)COC(=O)C1=CC=C(C=C1)N", "cid": 50701, "name": "Compound_50701", "mw": 250.34 }, { "smiles": "CCCCC[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50702, "name": "Compound_50702", "mw": 314.86 }, { "smiles": "CCCCCNC(C)(C)COC(=O)C1=CC=C(C=C1)N", "cid": 50703, "name": "Compound_50703", "mw": 278.4 }, { "smiles": "CCCC(CCC)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50704, "name": "Compound_50704", "mw": 314.86 }, { "smiles": "CCCC(CCC)NCCOC(=O)C1=CC=C(C=C1)N", "cid": 50705, "name": "Compound_50705", "mw": 278.4 }, { "smiles": "C[NH+](C)CCC(C1=CN=CC=C1)OC(=O)C2=CC=CC=C2.[Cl-]", "cid": 50706, "name": "Compound_50706", "mw": 320.82 }, { "smiles": "CN(C)CCC(C1=CN=CC=C1)OC(=O)C2=CC=CC=C2", "cid": 50707, "name": "Compound_50707", "mw": 284.36 }, { "smiles": "CC1CCC(CC1)[NH2+]CC(C)OC(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 50708, "name": "Compound_50708", "mw": 326.87 }, { "smiles": "CC1CCC(CC1)NCC(C)OC(=O)C2=CC=C(C=C2)N", "cid": 50709, "name": "Compound_50709", "mw": 290.41 }, { "smiles": "CCCC(CCC)[NH2+]CC(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50710, "name": "Compound_50710", "mw": 328.88 }, { "smiles": "CCCC(CCC)NCC(C)OC(=O)C1=CC=C(C=C1)N", "cid": 50711, "name": "Compound_50711", "mw": 292.42 }, { "smiles": "CCCC(CCC)[NH2+]C(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50712, "name": "Compound_50712", "mw": 328.88 }, { "smiles": "CCCC(CCC)NC(C)COC(=O)C1=CC=C(C=C1)N", "cid": 50713, "name": "Compound_50713", "mw": 292.42 }, { "smiles": "C[NH+](CCC1=CC=CC=C1)CCOC(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 50714, "name": "Compound_50714", "mw": 334.85 }, { "smiles": "CN(CCC1=CC=CC=C1)CCOC(=O)C2=CC=C(C=C2)N", "cid": 50715, "name": "Compound_50715", "mw": 298.39 }, { "smiles": "CC1CC(CC(C1)(C)C)[NH2+]CCOC(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 50716, "name": "Compound_50716", "mw": 340.89 }, { "smiles": "CC1CC(CC(C1)(C)C)NCCOC(=O)C2=CC=C(C=C2)N", "cid": 50717, "name": "Compound_50717", "mw": 304.43 }, { "smiles": "CCCCCCC(C)[NH+](C)CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50718, "name": "Compound_50718", "mw": 342.91 }, { "smiles": "CCCCCCC(C)N(C)CCOC(=O)C1=CC=C(C=C1)N", "cid": 50719, "name": "Compound_50719", "mw": 306.45 }, { "smiles": "CCCCCCCC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50720, "name": "Compound_50720", "mw": 342.91 }, { "smiles": "CCCCCCCC(C)NCCOC(=O)C1=CC=C(C=C1)N", "cid": 50721, "name": "Compound_50721", "mw": 306.45 }, { "smiles": "CCCC(CCC)[NH2+]C(CC)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50722, "name": "Compound_50722", "mw": 342.91 }, { "smiles": "CCCC(CCC)NC(CC)COC(=O)C1=CC=C(C=C1)N", "cid": 50723, "name": "Compound_50723", "mw": 306.45 }, { "smiles": "C[NH+](CCCOC(=O)C1=CC=C(C=C1)N)CCC2=CC=CC=C2.[Cl-]", "cid": 50724, "name": "Compound_50724", "mw": 348.87 }, { "smiles": "CN(CCCOC(=O)C1=CC=C(C=C1)N)CCC2=CC=CC=C2", "cid": 50725, "name": "Compound_50725", "mw": 312.41 }, { "smiles": "C[NH+](CCCC1=CC=CC=C1)CCOC(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 50726, "name": "Compound_50726", "mw": 348.87 }, { "smiles": "CN(CCCC1=CC=CC=C1)CCOC(=O)C2=CC=C(C=C2)N", "cid": 50727, "name": "Compound_50727", "mw": 312.41 }, { "smiles": "CCCCCCCCC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50728, "name": "Compound_50728", "mw": 356.94 }, { "smiles": "CCCCCCCCC(C)NCCOC(=O)C1=CC=C(C=C1)N", "cid": 50729, "name": "Compound_50729", "mw": 320.48 }, { "smiles": "C[NH+](CCCC1=CC=CC=C1)CCCOC(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 50730, "name": "Compound_50730", "mw": 362.9 }, { "smiles": "CN(CCCC1=CC=CC=C1)CCCOC(=O)C2=CC=C(C=C2)N", "cid": 50731, "name": "Compound_50731", "mw": 326.44 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OC(CCC2=CC=CC=C2)(C[NH+](C)C)CN(C)C.[Cl-]", "cid": 50732, "name": "Compound_50732", "mw": 463.06 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OC(CCC2=CC=CC=C2)(CN(C)C)CN(C)C", "cid": 50733, "name": "Compound_50733", "mw": 426.6 }, { "smiles": "CCC(=O)N1C2CCC1CN(C2)CC[NH2+]C3=CC=CC=C3.[Cl-]", "cid": 50734, "name": "Compound_50734", "mw": 323.87 }, { "smiles": "CC[NH2+]C(C)(C)COC(=O)C1=CC(=CC=C1)N.OS(=O)(=O)[O-]", "cid": 50735, "name": "Compound_50735", "mw": 334.39 }, { "smiles": "CCNC(C)(C)COC(=O)C1=CC(=CC=C1)N", "cid": 50736, "name": "Compound_50736", "mw": 236.31 }, { "smiles": "CC[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50737, "name": "Compound_50737", "mw": 272.78 }, { "smiles": "CCNC(C)(C)COC(=O)C1=CC=C(C=C1)N", "cid": 50738, "name": "Compound_50738", "mw": 236.31 }, { "smiles": "CC(C)[NH2+]CC(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50739, "name": "Compound_50739", "mw": 272.78 }, { "smiles": "CC(C)NCC(C)OC(=O)C1=CC=C(C=C1)N", "cid": 50740, "name": "Compound_50740", "mw": 236.31 }, { "smiles": "CCCC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50741, "name": "Compound_50741", "mw": 286.8 }, { "smiles": "CCCC(C)NCCOC(=O)C1=CC=C(C=C1)N", "cid": 50742, "name": "Compound_50742", "mw": 250.34 }, { "smiles": "CC(C)[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.OS(=O)(=O)[O-]", "cid": 50743, "name": "Compound_50743", "mw": 348.42 }, { "smiles": "CC(C)NC(C)(C)COC(=O)C1=CC=C(C=C1)N", "cid": 50744, "name": "Compound_50744", "mw": 250.34 }, { "smiles": "CC(C)[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50745, "name": "Compound_50745", "mw": 286.8 }, { "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)[NH2+]C(C)C.[Cl-]", "cid": 50746, "name": "Compound_50746", "mw": 286.8 }, { "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)NC(C)C", "cid": 50747, "name": "Compound_50747", "mw": 250.34 }, { "smiles": "CC(C)CC[NH2+]CC(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50748, "name": "Compound_50748", "mw": 300.83 }, { "smiles": "CC(C)CCNCC(C)OC(=O)C1=CC=C(C=C1)N", "cid": 50749, "name": "Compound_50749", "mw": 264.37 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC(=C(C=C1)OCC)N.[Cl-]", "cid": 50750, "name": "Compound_50750", "mw": 316.83 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC(=C(C=C1)OCC)N", "cid": 50751, "name": "Compound_50751", "mw": 280.37 }, { "smiles": "CCC(CC)[NH2+]C(CC)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50752, "name": "Compound_50752", "mw": 314.86 }, { "smiles": "CCC(CC)NC(CC)COC(=O)C1=CC=C(C=C1)N", "cid": 50753, "name": "Compound_50753", "mw": 278.4 }, { "smiles": "CCCCCC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50754, "name": "Compound_50754", "mw": 314.86 }, { "smiles": "CCCCCC(C)NCCOC(=O)C1=CC=C(C=C1)N", "cid": 50755, "name": "Compound_50755", "mw": 278.4 }, { "smiles": "CCCCC(CC)C[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50756, "name": "Compound_50756", "mw": 328.88 }, { "smiles": "CCCCC(CC)CNCCOC(=O)C1=CC=C(C=C1)N", "cid": 50757, "name": "Compound_50757", "mw": 292.42 }, { "smiles": "CCCC(CC)[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50758, "name": "Compound_50758", "mw": 328.88 }, { "smiles": "CCCC(CC)NC(C)(C)COC(=O)C1=CC=C(C=C1)N", "cid": 50759, "name": "Compound_50759", "mw": 292.42 }, { "smiles": "CCCCCCC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50760, "name": "Compound_50760", "mw": 328.88 }, { "smiles": "CCCCCCC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.NS(=O)(=O)[O-]", "cid": 50761, "name": "Compound_50761", "mw": 389.52 }, { "smiles": "CC(C)CC(CC(C)C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50762, "name": "Compound_50762", "mw": 342.91 }, { "smiles": "CC(C)CC(CC(C)C)NCCOC(=O)C1=CC=C(C=C1)N", "cid": 50763, "name": "Compound_50763", "mw": 306.45 }, { "smiles": "CCCCCC(C)[NH2+]CC(C)(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50764, "name": "Compound_50764", "mw": 342.91 }, { "smiles": "CCCCCC(C)NCC(C)(C)OC(=O)C1=CC=C(C=C1)N", "cid": 50765, "name": "Compound_50765", "mw": 306.45 }, { "smiles": "CCCCC(CC)C[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50766, "name": "Compound_50766", "mw": 356.94 }, { "smiles": "CCCCC(CC)CNC(C)(C)COC(=O)C1=CC=C(C=C1)N", "cid": 50767, "name": "Compound_50767", "mw": 320.48 }, { "smiles": "CCCCCCC(C)[NH+](CC)CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50768, "name": "Compound_50768", "mw": 356.94 }, { "smiles": "CCCCCCC(C)N(CC)CCOC(=O)C1=CC=C(C=C1)N", "cid": 50769, "name": "Compound_50769", "mw": 320.48 }, { "smiles": "CC(C)[NH2+]CC(C)(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50770, "name": "Compound_50770", "mw": 286.8 }, { "smiles": "CC(C)NCC(C)(C)OC(=O)C1=CC=C(C=C1)N", "cid": 50771, "name": "Compound_50771", "mw": 250.34 }, { "smiles": "CC(COC(=O)C1=CC=C(C=C1)N)[NH2+]C2CCCC2.[Cl-]", "cid": 50772, "name": "Compound_50772", "mw": 298.81 }, { "smiles": "CC(COC(=O)C1=CC=C(C=C1)N)NC2CCCC2", "cid": 50773, "name": "Compound_50773", "mw": 262.35 }, { "smiles": "CC(C[NH2+]C1CCCC1)OC(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 50774, "name": "Compound_50774", "mw": 298.81 }, { "smiles": "CC(CNC1CCCC1)OC(=O)C2=CC=C(C=C2)N", "cid": 50775, "name": "Compound_50775", "mw": 262.35 }, { "smiles": "CC(C)CC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50776, "name": "Compound_50776", "mw": 300.83 }, { "smiles": "CC(C)CC(C)NCCOC(=O)C1=CC=C(C=C1)N", "cid": 50777, "name": "Compound_50777", "mw": 264.37 }, { "smiles": "CCC(CC)[NH2+]CC(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50778, "name": "Compound_50778", "mw": 300.83 }, { "smiles": "CCC(CC)NCC(C)OC(=O)C1=CC=C(C=C1)N", "cid": 50779, "name": "Compound_50779", "mw": 264.37 }, { "smiles": "CC(C)C[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50780, "name": "Compound_50780", "mw": 300.83 }, { "smiles": "CC(C)CNC(C)(C)COC(=O)C1=CC=C(C=C1)N", "cid": 50781, "name": "Compound_50781", "mw": 264.37 }, { "smiles": "C[NH+](CCOC(=O)C1=CC=C(C=C1)N)C2CCCCC2.[Cl-]", "cid": 50782, "name": "Compound_50782", "mw": 312.84 }, { "smiles": "CN(CCOC(=O)C1=CC=C(C=C1)N)C2CCCCC2", "cid": 50783, "name": "Compound_50783", "mw": 276.38 }, { "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)[NH2+]C2CCCC2.[Cl-]", "cid": 50784, "name": "Compound_50784", "mw": 312.84 }, { "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)NC2CCCC2", "cid": 50785, "name": "Compound_50785", "mw": 276.38 }, { "smiles": "CC(C)(C[NH2+]C1CCCC1)OC(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 50786, "name": "Compound_50786", "mw": 312.84 }, { "smiles": "CC(C)(CNC1CCCC1)OC(=O)C2=CC=C(C=C2)N", "cid": 50787, "name": "Compound_50787", "mw": 276.38 }, { "smiles": "CC(C)CC(C)[NH2+]CC(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50788, "name": "Compound_50788", "mw": 314.86 }, { "smiles": "CC(C)CC(C)NCC(C)OC(=O)C1=CC=C(C=C1)N", "cid": 50789, "name": "Compound_50789", "mw": 278.4 }, { "smiles": "CCC(CC)[NH2+]CC(C)(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50790, "name": "Compound_50790", "mw": 314.86 }, { "smiles": "CCC(CC)NCC(C)(C)OC(=O)C1=CC=C(C=C1)N", "cid": 50791, "name": "Compound_50791", "mw": 278.4 }, { "smiles": "CC[NH+](CCOC(=O)C1=CC=C(C=C1)N)C2CCCCC2.[Cl-]", "cid": 50792, "name": "Compound_50792", "mw": 326.87 }, { "smiles": "CCN(CCOC(=O)C1=CC=C(C=C1)N)C2CCCCC2", "cid": 50793, "name": "Compound_50793", "mw": 290.41 }, { "smiles": "CCCCCC[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50794, "name": "Compound_50794", "mw": 328.88 }, { "smiles": "CCCCCCNC(C)(C)COC(=O)C1=CC=C(C=C1)N", "cid": 50795, "name": "Compound_50795", "mw": 292.42 }, { "smiles": "CCCC[NH+](CCCC)CCCOC(=O)C1=CC=C(C=C1)N.C(CC(=O)[O-])C(=O)O", "cid": 50796, "name": "Compound_50796", "mw": 424.54 }, { "smiles": "CCCCCCC[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50797, "name": "Compound_50797", "mw": 342.91 }, { "smiles": "CCCCCCCNC(C)(C)COC(=O)C1=CC=C(C=C1)N", "cid": 50798, "name": "Compound_50798", "mw": 306.45 }, { "smiles": "CCCCCCC(C)[NH2+]CC(C)(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50799, "name": "Compound_50799", "mw": 356.94 }, { "smiles": "CCCCCCC(C)NCC(C)(C)OC(=O)C1=CC=C(C=C1)N", "cid": 50800, "name": "Compound_50800", "mw": 320.48 }, { "smiles": "CCCCCCCCCC[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50801, "name": "Compound_50801", "mw": 384.99 }, { "smiles": "CCCCCCCCCCNC(C)(C)COC(=O)C1=CC=C(C=C1)N", "cid": 50802, "name": "Compound_50802", "mw": 348.53 }, { "smiles": "C[NH+](C)CC1=C(C=CC=N1)OC(=O)N(C)C.[Cl-]", "cid": 50803, "name": "Compound_50803", "mw": 259.74 }, { "smiles": "CCCC[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50804, "name": "Compound_50804", "mw": 272.78 }, { "smiles": "CCCCNCCOC(=O)C1=CC=C(C=C1)N", "cid": 50805, "name": "Compound_50805", "mw": 236.31 }, { "smiles": "C1CCC(CC1)[NH2+]CCOC(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 50806, "name": "Compound_50806", "mw": 298.81 }, { "smiles": "C1CCC(CC1)NCCOC(=O)C2=CC=C(C=C2)N", "cid": 50807, "name": "Compound_50807", "mw": 262.35 }, { "smiles": "CCCC[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50808, "name": "Compound_50808", "mw": 300.83 }, { "smiles": "CCCCNC(C)(C)COC(=O)C1=CC=C(C=C1)N", "cid": 50809, "name": "Compound_50809", "mw": 264.37 }, { "smiles": "CCCC[NH2+]C(C)(C)COC(=O)C1=CC(=CC=C1)N.[Cl-]", "cid": 50810, "name": "Compound_50810", "mw": 300.83 }, { "smiles": "CCCCNC(C)(C)COC(=O)C1=CC(=CC=C1)N", "cid": 50811, "name": "Compound_50811", "mw": 264.37 }, { "smiles": "CC(COC(=O)C1=CC=C(C=C1)N)NC2CCCCC2", "cid": 50812, "name": "Compound_50812", "mw": 276.38 }, { "smiles": "CC(C[NH2+]C1CCCCC1)OC(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 50813, "name": "Compound_50813", "mw": 312.84 }, { "smiles": "CC(CNC1CCCCC1)OC(=O)C2=CC=C(C=C2)N", "cid": 50814, "name": "Compound_50814", "mw": 276.38 }, { "smiles": "CC(C[NH2+]C1CCCCC1)OC(=O)C2=CC=C(C=C2)N.C(C(=O)[O-])O", "cid": 50815, "name": "Compound_50815", "mw": 352.43 }, { "smiles": "CC(COC(=O)C1=CC=C(C=C1)N)[NH2+]C2CCC2.[Cl-]", "cid": 50816, "name": "Compound_50816", "mw": 284.79 }, { "smiles": "CC(COC(=O)C1=CC=C(C=C1)N)NC2CCC2", "cid": 50817, "name": "Compound_50817", "mw": 248.33 }, { "smiles": "C[NH+](CCOC(=O)C1=CC=C(C=C1)N)CC2=CC=CC=C2.[Cl-]", "cid": 50818, "name": "Compound_50818", "mw": 320.82 }, { "smiles": "CN(CCOC(=O)C1=CC=C(C=C1)N)CC2=CC=CC=C2", "cid": 50819, "name": "Compound_50819", "mw": 284.36 }, { "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)[NH2+]C2CCCCC2.[Cl-]", "cid": 50820, "name": "Compound_50820", "mw": 326.87 }, { "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)NC2CCCCC2", "cid": 50821, "name": "Compound_50821", "mw": 290.41 }, { "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)[NH2+]C2CCCCC2.C(C(=O)[O-])O", "cid": 50822, "name": "Compound_50822", "mw": 366.46 }, { "smiles": "CC(C)(C[NH2+]C1CCCCC1)OC(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 50823, "name": "Compound_50823", "mw": 326.87 }, { "smiles": "CC(C)(CNC1CCCCC1)OC(=O)C2=CC=C(C=C2)N", "cid": 50824, "name": "Compound_50824", "mw": 290.41 }, { "smiles": "C[NH+](CCCOC(=O)C1=CC=C(C=C1)N)CC2=CC=CC=C2.[Cl-]", "cid": 50825, "name": "Compound_50825", "mw": 334.85 }, { "smiles": "CN(CCCOC(=O)C1=CC=C(C=C1)N)CC2=CC=CC=C2", "cid": 50826, "name": "Compound_50826", "mw": 298.39 }, { "smiles": "CC[NH2+]CCCOCN(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 50827, "name": "Compound_50827", "mw": 320.86 }, { "smiles": "CCNCCCOCN(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 50828, "name": "Compound_50828", "mw": 284.4 }, { "smiles": "CCCCC(CCCC)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50829, "name": "Compound_50829", "mw": 342.91 }, { "smiles": "CCCCC(CCCC)NCCOC(=O)C1=CC=C(C=C1)N", "cid": 50830, "name": "Compound_50830", "mw": 306.45 }, { "smiles": "CCCCC(CCCC)[NH2+]CC(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50831, "name": "Compound_50831", "mw": 356.94 }, { "smiles": "CCCCC(CCCC)NCC(C)OC(=O)C1=CC=C(C=C1)N", "cid": 50832, "name": "Compound_50832", "mw": 320.48 }, { "smiles": "CCCCC(CCCC)[NH2+]C(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50833, "name": "Compound_50833", "mw": 356.94 }, { "smiles": "CCCCC(CCCC)NC(C)COC(=O)C1=CC=C(C=C1)N", "cid": 50834, "name": "Compound_50834", "mw": 320.48 }, { "smiles": "CCCCCCC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.C(C(=O)[O-])O", "cid": 50835, "name": "Compound_50835", "mw": 368.47 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1(CCC(C1(C)C)C(=O)OCCN(CC)CC)C.[Cl-]", "cid": 50836, "name": "Compound_50836", "mw": 435.05 }, { "smiles": "CCN(CC)CCOC(=O)C1CCC(C1(C)C)(C)C(=O)OCCN(CC)CC", "cid": 50837, "name": "Compound_50837", "mw": 398.59 }, { "smiles": "C1COCC[NH+]1CCOC(CC2=CC=CC=C2)O.[Cl-]", "cid": 50838, "name": "Compound_50838", "mw": 287.79 }, { "smiles": "C1COCCN1CCOC(CC2=CC=CC=C2)O", "cid": 50839, "name": "Compound_50839", "mw": 251.33 }, { "smiles": "CC1=CC2=CC3=C(C=C(C(=C3)C)NC)[N+](=C2C=C1[NH2+]C)C.[Cl-].[Cl-]", "cid": 50840, "name": "Compound_50840", "mw": 352.31 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1C2=CC=CC=C2N(C3=CC=CC=C13)C.[Cl-]", "cid": 50841, "name": "Compound_50841", "mw": 374.91 }, { "smiles": "CCN(CC)CCOC(=O)C1C2=CC=CC=C2N(C3=CC=CC=C13)C", "cid": 50842, "name": "Compound_50842", "mw": 338.45 }, { "smiles": "CC[N+](C)(CCCl)CC1=CC=CC2=CC=CC=C21.OS(=O)(=O)[O-]", "cid": 50843, "name": "Compound_50843", "mw": 359.88 }, { "smiles": "CC1=CC(=CC(=C1)OCCN[NH3+])C.[Cl-]", "cid": 50845, "name": "Compound_50845", "mw": 216.71 }, { "smiles": "CC1=CC(=CC(=C1)OCCNN)C", "cid": 50846, "name": "Compound_50846", "mw": 180.25 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)OCCN[NH3+].[Cl-]", "cid": 50847, "name": "Compound_50847", "mw": 278.74 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)OCCNN", "cid": 50848, "name": "Compound_50848", "mw": 242.27 }, { "smiles": "CC1=CC=CC=C1OCCN[NH3+].[Cl-]", "cid": 50849, "name": "Compound_50849", "mw": 202.69 }, { "smiles": "C1=CC=C(C=C1)OCCCNN", "cid": 50851, "name": "Compound_50851", "mw": 166.22 }, { "smiles": "CSC1=CC=C(C=C1)OCCNN", "cid": 50853, "name": "Compound_50853", "mw": 198.29 }, { "smiles": "CC(CSC1=CC=CC=C1)NN", "cid": 50855, "name": "Compound_50855", "mw": 182.29 }, { "smiles": "CCC(COC1=CC=CC=C1)N[NH3+].[Cl-]", "cid": 50856, "name": "Compound_50856", "mw": 216.71 }, { "smiles": "CCC(COC1=CC=CC=C1)NN", "cid": 50857, "name": "Compound_50857", "mw": 180.25 }, { "smiles": "CC(COC1=CC=C(C=C1)SC)NN", "cid": 50859, "name": "Compound_50859", "mw": 212.32 }, { "smiles": "C1=CC=C(C=C1)SCCCCNN", "cid": 50861, "name": "Compound_50861", "mw": 196.32 }, { "smiles": "CCCC(COC1=CC=CC=C1)NN", "cid": 50863, "name": "Compound_50863", "mw": 194.28 }, { "smiles": "C1=CC=C(C=C1)OCCCCCNN", "cid": 50865, "name": "Compound_50865", "mw": 194.28 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2OCCNN", "cid": 50867, "name": "Compound_50867", "mw": 202.26 }, { "smiles": "C1=CC=C(C=C1)OCCCCCCNN", "cid": 50869, "name": "Compound_50869", "mw": 208.3 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OCCN[NH3+].[Cl-]", "cid": 50870, "name": "Compound_50870", "mw": 233.65 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OCCNN", "cid": 50871, "name": "Compound_50871", "mw": 197.19 }, { "smiles": "C1=CC=C(C=C1)OCCCCNN", "cid": 50873, "name": "Compound_50873", "mw": 180.25 }, { "smiles": "C[NH+](C)CCCC1(C2=CC=CC=C2C=CC3=C1C=C(C=C3)Cl)O.OP(=O)(O)[O-]", "cid": 50874, "name": "Compound_50874", "mw": 425.85 }, { "smiles": "CN(C)CCCC1(C2=CC=CC=C2C=CC3=C1C=C(C=C3)Cl)O", "cid": 50875, "name": "Compound_50875", "mw": 327.85 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CN3CC[NH+](CC3)C)OC)C.[Cl-]", "cid": 50878, "name": "Compound_50878", "mw": 352.86 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CN3CCN(CC3)C)OC)C", "cid": 50879, "name": "Compound_50879", "mw": 316.4 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CN=CC=C2.[Cl-]", "cid": 50880, "name": "Compound_50880", "mw": 298.81 }, { "smiles": "CC1CCCC([NH+]1CCCOC(=O)C2=CN=CC=C2)C.[Cl-]", "cid": 50881, "name": "Compound_50881", "mw": 312.84 }, { "smiles": "CC1CCCC(N1CCCOC(=O)C2=CN=CC=C2)C", "cid": 50882, "name": "Compound_50882", "mw": 276.38 }, { "smiles": "C[NH+](C)CC(CCC1=CC=CC=C1)(CN(C)C)OC(=O)NC2=CC=CC=C2.[Cl-]", "cid": 50883, "name": "Compound_50883", "mw": 405.97 }, { "smiles": "CN(C)CC(CCC1=CC=CC=C1)(CN(C)C)OC(=O)NC2=CC=CC=C2", "cid": 50884, "name": "Compound_50884", "mw": 369.51 }, { "smiles": "C(CCl)[NH+](CCCl)C=O.[Cl-]", "cid": 50885, "name": "Compound_50885", "mw": 206.5 }, { "smiles": "CCCCCCC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.CC(=O)[O-]", "cid": 50886, "name": "Compound_50886", "mw": 352.48 }, { "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)[NH2+]C(CC(C)C)CC(C)C.[Cl-]", "cid": 50887, "name": "Compound_50887", "mw": 370.97 }, { "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)NC(CC(C)C)CC(C)C", "cid": 50888, "name": "Compound_50888", "mw": 334.5 }, { "smiles": "CCC(CC)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50889, "name": "Compound_50889", "mw": 286.8 }, { "smiles": "CCC(CC)NCCOC(=O)C1=CC=C(C=C1)N", "cid": 50890, "name": "Compound_50890", "mw": 250.34 }, { "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 50891, "name": "Compound_50891", "mw": 360.88 }, { "smiles": "C1=C(C=C(C=C1Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "cid": 50892, "name": "Compound_50892", "mw": 395.33 }, { "smiles": "CC(C)NCC(COC1=C(C=C(C=C1)NC(=O)C)C(=O)C)O.Cl", "cid": 50893, "name": "Compound_50893", "mw": 344.84 }, { "smiles": "CC(C)NCC(COC1=C(C=C(C=C1)NC(=O)C)C(=O)C)O", "cid": 50894, "name": "Compound_50894", "mw": 308.38 }, { "smiles": "CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl", "cid": 50895, "name": "Compound_50895", "mw": 361.7 }, { "smiles": "CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl", "cid": 50896, "name": "Compound_50896", "mw": 375.73 }, { "smiles": "CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F", "cid": 50897, "name": "Compound_50897", "mw": 383.37 }, { "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)[NH2+]C(CC(C)C)CC(C)C.C(C(=O)[O-])O", "cid": 50898, "name": "Compound_50898", "mw": 410.56 }, { "smiles": "CC(C)CC(CC(C)C)[NH2+]C(C)COC(=O)C1=CC=C(C=C1)N.C(C(=O)[O-])O", "cid": 50899, "name": "Compound_50899", "mw": 396.53 }, { "smiles": "CC(C)CC(CC(C)C)NC(C)COC(=O)C1=CC=C(C=C1)N", "cid": 50900, "name": "Compound_50900", "mw": 320.48 }, { "smiles": "CC(C)CC(CC(C)C)[NH2+]C(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 50901, "name": "Compound_50901", "mw": 356.94 }, { "smiles": "CC[NH+]1CCC(C1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O", "cid": 50902, "name": "Compound_50902", "mw": 559.61 }, { "smiles": "CCN1CCC(C1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC", "cid": 50903, "name": "Compound_50903", "mw": 367.49 }, { "smiles": "C1COC[C@@]23[C@@H]1[C@H](CC4=C2C=C(C=C4)O)N(CC3)CC5CC5", "cid": 50905, "name": "Compound_50905", "mw": 299.41 }, { "smiles": "CN(C)C1=C(C2=NC3=C(C=CC(=C3C=O)N(C)C)C=C2C=C1)C=NC4=CC=C(C=C4)N(CCCl)CCCl", "cid": 50907, "name": "Compound_50907", "mw": 536.51 }, { "smiles": "CC[N+](CC)(CC)CCOC1=CC=CC(=C1)N2C(=O)C3C4CC(C3C2=O)C=C4.[I-]", "cid": 50908, "name": "Compound_50908", "mw": 510.42 }, { "smiles": "CCN(CC)C(=O)C1=CC=C(C=C1)N2C(=O)C3C4CC(C3C2=O)C=C4", "cid": 50910, "name": "Compound_50910", "mw": 338.41 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3C4CC(C3C2=O)C=C4.[Cl-]", "cid": 50911, "name": "Compound_50911", "mw": 418.92 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3C4CC(C3C2=O)C=C4", "cid": 50912, "name": "Compound_50912", "mw": 382.46 }, { "smiles": "CCN(CC)COC(=O)C1=CC(=CC=C1)N2C(=O)C3C4CC(C3C2=O)C=C4", "cid": 50913, "name": "Compound_50913", "mw": 368.43 }, { "smiles": "C1=C(C(=C(C(=C1Cl)O)O)Cl)C(=O)O", "cid": 50914, "name": "Compound_50914", "mw": 223.01 }, { "smiles": "C[NH+](C)C[C@@H]1C2CCC(C1C3=CC=C(C=C3)Br)CC2.[Cl-]", "cid": 50915, "name": "Compound_50915", "mw": 358.75 }, { "smiles": "CN(C)C[C@@H]1C2CCC(C1C3=CC=C(C=C3)Br)CC2", "cid": 50916, "name": "Compound_50916", "mw": 322.29 }, { "smiles": "C[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[I-]", "cid": 50917, "name": "Compound_50917", "mw": 466.36 }, { "smiles": "C1=C2C=C(C(=CC2=CC(=C1Br)Br)Br)Br", "cid": 50918, "name": "Compound_50918", "mw": 443.76 }, { "smiles": "COC1=CC2=C(C=C1)N(C(=O)CO2)O", "cid": 50919, "name": "Compound_50919", "mw": 195.17 }, { "smiles": "COC1=CC2=C(C=C1)OCC(=O)N2O", "cid": 50920, "name": "Compound_50920", "mw": 195.17 }, { "smiles": "C[NH+](C)C(=C)NC1=CC=C(C=C1)NC(=O)COC.[Cl-]", "cid": 50921, "name": "Compound_50921", "mw": 285.77 }, { "smiles": "CN(C)C(=C)NC1=CC=C(C=C1)NC(=O)COC", "cid": 50922, "name": "Compound_50922", "mw": 249.31 }, { "smiles": "C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)N(CCCl)CCCl", "cid": 50923, "name": "Compound_50923", "mw": 337.25 }, { "smiles": "C1=CC(=C(C=C1C(=O)O)N(CCCl)CCCl)Cl", "cid": 50924, "name": "Compound_50924", "mw": 296.58 }, { "smiles": "CN(C)CCNC1=C2C(=C(C=C1)NCCN(C)C)C(=O)C3=CC=CC=C3C2=O", "cid": 50925, "name": "Compound_50925", "mw": 380.49 }, { "smiles": "COC1=C(C=C(C=C1)C2SCCS2)OC", "cid": 50928, "name": "Compound_50928", "mw": 242.36 }, { "smiles": "CCCCCC1=NC=CN1OC(=O)C(=O)O", "cid": 50933, "name": "Compound_50933", "mw": 226.23 }, { "smiles": "CCCCCCCCC1=NC=CN1OC(=O)C(=O)O", "cid": 50934, "name": "Compound_50934", "mw": 268.31 }, { "smiles": "CC1CC(C(=O)C2=CC=CC=C12)C[NH+]3CCCCC3.[Cl-]", "cid": 50937, "name": "Compound_50937", "mw": 293.84 }, { "smiles": "CC1CC(C(=O)C2=CC=CC=C12)CN3CCCCC3", "cid": 50938, "name": "Compound_50938", "mw": 257.38 }, { "smiles": "CCOCCC(C)CCC=C(C)C", "cid": 50941, "name": "Compound_50941", "mw": 184.32 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3", "cid": 50942, "name": "Compound_50942", "mw": 266.26 }, { "smiles": "CCCCNC(=O)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 50943, "name": "Compound_50943", "mw": 267.32 }, { "smiles": "COC1=CC(=C(C=C1)S(=O)(=O)N)C(=O)OC", "cid": 50944, "name": "Compound_50944", "mw": 245.26 }, { "smiles": "CCOC1=CC(=C(C=C1)S(=O)(=O)N)C(=O)OC", "cid": 50945, "name": "Compound_50945", "mw": 259.28 }, { "smiles": "CCCOC1=CC(=C(C=C1)S(=O)(=O)N)C(=O)OC", "cid": 50946, "name": "Compound_50946", "mw": 273.31 }, { "smiles": "CCCCOC1=CC(=C(C=C1)S(=O)(=O)N)C(=O)OC", "cid": 50947, "name": "Compound_50947", "mw": 287.34 }, { "smiles": "CCCCCOC1=CC(=C(C=C1)S(=O)(=O)N)C(=O)OC", "cid": 50948, "name": "Compound_50948", "mw": 301.36 }, { "smiles": "CC(C)COC1=CC(=C(C=C1)S(=O)(=O)N)C(=O)OC", "cid": 50949, "name": "Compound_50949", "mw": 287.34 }, { "smiles": "CC(C)CCOC1=CC(=C(C=C1)S(=O)(=O)N)C(=O)OC", "cid": 50950, "name": "Compound_50950", "mw": 301.36 }, { "smiles": "COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])S(=O)(=O)N", "cid": 50951, "name": "Compound_50951", "mw": 260.23 }, { "smiles": "CC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)C)N(CCCl)CCCl", "cid": 50952, "name": "Compound_50952", "mw": 393.31 }, { "smiles": "CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(=O)C)N(CCCl)CCCl", "cid": 50953, "name": "Compound_50953", "mw": 393.31 }, { "smiles": "CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)C)N(CCCl)CCCl", "cid": 50954, "name": "Compound_50954", "mw": 393.31 }, { "smiles": "CC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)CBr)N(CCCl)CCCl", "cid": 50955, "name": "Compound_50955", "mw": 472.21 }, { "smiles": "CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(=O)CBr)N(CCCl)CCCl", "cid": 50956, "name": "Compound_50956", "mw": 472.21 }, { "smiles": "CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)CBr)N(CCCl)CCCl", "cid": 50957, "name": "Compound_50957", "mw": 472.21 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=C(C=C5)[N+](=O)[O-])C=C3", "cid": 50958, "name": "Compound_50958", "mw": 297.31 }, { "smiles": "CC1=CC2=C(C=C1)SC3=C2C=C(C=C3)C", "cid": 50959, "name": "Compound_50959", "mw": 212.32 }, { "smiles": "CC1=CC2=C(C=C1)SC3=C(C=C(C=C23)C)C", "cid": 50960, "name": "Compound_50960", "mw": 226.34 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)[N+](=O)[O-]", "cid": 50961, "name": "Compound_50961", "mw": 297.31 }, { "smiles": "CC1=CC(=C(C=C1CC2=CC=CC=C2O)CC3=CC=CC=C3O)C", "cid": 50962, "name": "Compound_50962", "mw": 318.42 }, { "smiles": "CC1=C(N=CN1)CSCCNC(=NC)NC#N.Cl", "cid": 50963, "name": "Compound_50963", "mw": 288.81 }, { "smiles": "C[N+](C)(CC1=CC=CC=C1)C2C3=CC(=C(C=C3CCO2)OC)OC.[Cl-]", "cid": 50964, "name": "Compound_50964", "mw": 363.89 }, { "smiles": "CC(C1C2=CC(=C(C=C2CCO1)OC)OC)NCCCC(=O)C3=CC=C(C=C3)F", "cid": 50966, "name": "Compound_50966", "mw": 401.48 }, { "smiles": "CC[N+](C)(CC)C1C2=CC(=C(C=C2CCO1)OC)OC.[Cl-]", "cid": 50967, "name": "Compound_50967", "mw": 315.84 }, { "smiles": "CC1CC2=CC(=C(C(=C2CO1)O)C)OC", "cid": 50969, "name": "Compound_50969", "mw": 208.26 }, { "smiles": "CCN(CC)CC(=O)C1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)F", "cid": 50970, "name": "Compound_50970", "mw": 324.4 }, { "smiles": "CC(C)NCC(COC1C2=CC=CC=C2C(=O)N1C3=CC=CC=C3)O.C(CC(=O)O)C(=O)O", "cid": 50971, "name": "Compound_50971", "mw": 458.51 }, { "smiles": "CC(C)NCC(COC1C2=CC=CC=C2C(=O)N1C3=CC=CC=C3)O", "cid": 50972, "name": "Compound_50972", "mw": 340.42 }, { "smiles": "CC(=O)OCCN(COC(=O)C)N=O", "cid": 50973, "name": "Compound_50973", "mw": 204.18 }, { "smiles": "CC(=O)OCCCN(COC(=O)C)N=O", "cid": 50974, "name": "Compound_50974", "mw": 218.21 }, { "smiles": "CC(=O)OCCCCN(COC(=O)C)N=O", "cid": 50975, "name": "Compound_50975", "mw": 232.24 }, { "smiles": "CC(=O)OCN(CC(=O)OC)N=O", "cid": 50976, "name": "Compound_50976", "mw": 190.16 }, { "smiles": "CC(=O)OCN(CCC(=O)OC)N=O", "cid": 50977, "name": "Compound_50977", "mw": 204.18 }, { "smiles": "CC(=O)OCN(CCCC(=O)OC)N=O", "cid": 50978, "name": "Compound_50978", "mw": 218.21 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3CC4CC[N+]3(C[C@@H]4C=C)[O-])O", "cid": 50979, "name": "Compound_50979", "mw": 340.42 }, { "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "cid": 50980, "name": "Compound_50980", "mw": 451.47 }, { "smiles": "C1CCN(CC1)CC(CN2C=CN=C2[N+](=O)[O-])O", "cid": 50981, "name": "Compound_50981", "mw": 254.29 }, { "smiles": "COC(CC1C(=O)NC(=O)NC1=O)C[Hg]", "cid": 50983, "name": "Compound_50983", "mw": 399.78 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)OCCN[NH3+].[Cl-]", "cid": 50984, "name": "Compound_50984", "mw": 232.67 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)OCCNN", "cid": 50985, "name": "Compound_50985", "mw": 196.21 }, { "smiles": "CC(CSC1=CC=C(C=C1)OC)NN", "cid": 50987, "name": "Compound_50987", "mw": 212.32 }, { "smiles": "CCCC1=CC(=C(C=C1)OCCNN)OC", "cid": 50989, "name": "Compound_50989", "mw": 224.3 }, { "smiles": "CCN(CC)CC[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", "cid": 50990, "name": "Compound_50990", "mw": 305.29 }, { "smiles": "CCN(CC)CCN(CCCl)CC1=CC=CC=C1", "cid": 50991, "name": "Compound_50991", "mw": 268.83 }, { "smiles": "C1COCC[NH+]1CCN(CC2=CC=CC=C2)CC3=CC=CC=C3.[Cl-]", "cid": 50992, "name": "Compound_50992", "mw": 346.9 }, { "smiles": "C1COCCN1CCN(CC2=CC=CC=C2)CC3=CC=CC=C3", "cid": 50993, "name": "Compound_50993", "mw": 310.44 }, { "smiles": "C[NH+]1CCC(C1)C=C2C3=CC=CC=C3CCC4=CC=CC=C42.C(=O)(C(=O)[O-])O", "cid": 50994, "name": "Compound_50994", "mw": 379.46 }, { "smiles": "CN1CCC(C1)C=C2C3=CC=CC=C3CCC4=CC=CC=C42", "cid": 50995, "name": "Compound_50995", "mw": 289.42 }, { "smiles": "C[NH+]1CCC(C1)CC2C3=CC=CC=C3CCC4=CC=CC=C24.C(=O)(C(=O)[O-])O", "cid": 50996, "name": "Compound_50996", "mw": 381.47 }, { "smiles": "CN1CCC(C1)CC2C3=CC=CC=C3CCC4=CC=CC=C24", "cid": 50997, "name": "Compound_50997", "mw": 291.44 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CN3CC[NH+](CC3)C)OC)C4=CC=CC=C4.[Cl-]", "cid": 50998, "name": "Compound_50998", "mw": 414.93 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CN3CCN(CC3)C)OC)C4=CC=CC=C4", "cid": 50999, "name": "Compound_50999", "mw": 378.47 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CCN(CC2=CC=CC=C2)CC3=CC=CC=C3)CCCl.[Cl-]", "cid": 51000, "name": "Compound_51000", "mw": 429.44 }, { "smiles": "C1=CC=C(C=C1)CN(CCN(CC2=CC=CC=C2)CC3=CC=CC=C3)CCCl", "cid": 51001, "name": "Compound_51001", "mw": 392.97 }, { "smiles": "COC1=CC=C(C=C1)SCCNN", "cid": 51003, "name": "Compound_51003", "mw": 198.29 }, { "smiles": "COC1=CC=C(C=C1)OCCN[NH3+].[Cl-]", "cid": 51004, "name": "Compound_51004", "mw": 218.68 }, { "smiles": "COC1=CC=C(C=C1)OCCNN", "cid": 51005, "name": "Compound_51005", "mw": 182.22 }, { "smiles": "COC1=CC(=CC=C1)OCCNN", "cid": 51007, "name": "Compound_51007", "mw": 182.22 }, { "smiles": "CC(COC1=CC=C(C=C1)OC)NN", "cid": 51009, "name": "Compound_51009", "mw": 196.25 }, { "smiles": "CC(COC1=CC=CC=C1OC)N[NH3+].[Cl-]", "cid": 51010, "name": "Compound_51010", "mw": 232.71 }, { "smiles": "CC(COC1=CC=CC=C1OC)NN", "cid": 51011, "name": "Compound_51011", "mw": 196.25 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C(=O)OCCl", "cid": 51012, "name": "Compound_51012", "mw": 239.48 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=C(C4=C1[C@@H]([C@H](C=C4)O)O)CO", "cid": 51014, "name": "Compound_51014", "mw": 306.36 }, { "smiles": "CC1=C2C=C[C@@H]([C@H](C2=C(C3=C1C4=CC=CC=C4C=C3)CO)O)O", "cid": 51017, "name": "Compound_51017", "mw": 306.36 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)CO", "cid": 51018, "name": "Compound_51018", "mw": 232.28 }, { "smiles": "COC1=CC=CC=C1OCCOCCOCC(=O)N", "cid": 51019, "name": "Compound_51019", "mw": 269.3 }, { "smiles": "COC1=CC=CC=C1OCCOCCOCC[NH3+].[Cl-]", "cid": 51020, "name": "Compound_51020", "mw": 291.77 }, { "smiles": "COC1=CC=CC=C1OCCOCCOCCN", "cid": 51021, "name": "Compound_51021", "mw": 255.31 }, { "smiles": "COC1=CC=CC=C1OCCOCCOCCNC2=CC=CC=C2", "cid": 51022, "name": "Compound_51022", "mw": 331.41 }, { "smiles": "C(F)(F)Cl.C(F)(Cl)Cl", "cid": 51023, "name": "Compound_51023", "mw": 189.39 }, { "smiles": "CCC(C)[C@@H]1[C@H](CC[C@@]2(O1)CC3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)OC7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)C.C[C@H]1CC[C@]2(CC3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)OC7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)O[C@@H]1C(C)C", "cid": 51024, "name": "Compound_51024", "mw": 1736.18 }, { "smiles": "CCC(C)[C@@H]1[C@H](CC[C@@]2(O1)CC3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)OC7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)C", "cid": 51025, "name": "Compound_51025", "mw": 875.11 }, { "smiles": "CC(=C)C(=O)OCCOC(=O)C1=CC2=C(C=C1)C(=O)OC2=O", "cid": 51027, "name": "Compound_51027", "mw": 304.25 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-]", "cid": 51028, "name": "Compound_51028", "mw": 332.36 }, { "smiles": "C1CCN(CC1)CC(=O)NC=C2NC3=CC=CC=C3S2", "cid": 51030, "name": "Compound_51030", "mw": 289.4 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C(=C2)CN(C)C)O)C", "cid": 51031, "name": "Compound_51031", "mw": 277.32 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=CC(=CC=C3)OC", "cid": 51032, "name": "Compound_51032", "mw": 321.38 }, { "smiles": "CC1=C(C=CC(=C1)C(=O)C2=CC=CC=C2)N=CC3=CC=C(C=C3)OCCC(C)C", "cid": 51033, "name": "Compound_51033", "mw": 385.51 }, { "smiles": "CC1=C(C=CC(=C1)C(=O)C2=CC=CC=C2)N=CC3=CC(=CC=C3)OCCC(C)C", "cid": 51034, "name": "Compound_51034", "mw": 385.51 }, { "smiles": "CC1=C(C(=C(C=C1)[N+](=O)[O-])N)[N+](=O)[O-]", "cid": 51035, "name": "Compound_51035", "mw": 197.15 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)NC5=CC=C(C=C5)O", "cid": 51036, "name": "Compound_51036", "mw": 426.43 }, { "smiles": "CCCCCCCCCCCCCC1=[NH+]CCN1.[Cl-]", "cid": 51037, "name": "Compound_51037", "mw": 288.91 }, { "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl.O", "cid": 51038, "name": "Compound_51038", "mw": 385.83 }, { "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl", "cid": 51039, "name": "Compound_51039", "mw": 367.81 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC", "cid": 51040, "name": "Compound_51040", "mw": 310.39 }, { "smiles": "C1=CC=C(C(=C1)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "cid": 51041, "name": "Compound_51041", "mw": 291.99 }, { "smiles": "C1=CC=C(C(=C1)C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl", "cid": 51042, "name": "Compound_51042", "mw": 291.99 }, { "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl", "cid": 51043, "name": "Compound_51043", "mw": 291.99 }, { "smiles": "CC(C)(CC1=CNC2=CC=CC=C21)NCC(COC3=CC=CC=C3C#N)O.Cl", "cid": 51044, "name": "Compound_51044", "mw": 399.92 }, { "smiles": "CC(C)(CC1=CNC2=CC=CC=C21)NCC(COC3=CC=CC=C3C#N)O", "cid": 51045, "name": "Compound_51045", "mw": 363.46 }, { "smiles": "CN1CC[C@]23C(C1)C(CC(=O)N2)C4=C(O3)C=CC(=C4)Cl", "cid": 51047, "name": "Compound_51047", "mw": 292.77 }, { "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)[NH2+]C[NH+]3C=[NH+]C4=CC=CC=C4C3=O.[Cl-].[Cl-].[Cl-]", "cid": 51048, "name": "Compound_51048", "mw": 471.73 }, { "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)NCN3C=NC4=CC=CC=C4C3=O", "cid": 51049, "name": "Compound_51049", "mw": 362.35 }, { "smiles": "C[NH+](CC(=O)NC[NH+]1C=[NH+]C2=CC=CC=C2C1=O)C3=CC=CC=C3.[Cl-].[Cl-].[Cl-]", "cid": 51050, "name": "Compound_51050", "mw": 431.75 }, { "smiles": "CN(CC(=O)NCN1C=NC2=CC=CC=C2C1=O)C3=CC=CC=C3", "cid": 51051, "name": "Compound_51051", "mw": 322.37 }, { "smiles": "CC[NH+](CC(=O)NC[NH+]1C=[NH+]C2=CC=CC=C2C1=O)C3=CC=CC=C3.[Cl-].[Cl-].[Cl-]", "cid": 51052, "name": "Compound_51052", "mw": 445.78 }, { "smiles": "CCN(CC(=O)NCN1C=NC2=CC=CC=C2C1=O)C3=CC=CC=C3", "cid": 51053, "name": "Compound_51053", "mw": 336.4 }, { "smiles": "CC1=C(N2C=CC=CC2=C1)CCN", "cid": 51055, "name": "Compound_51055", "mw": 174.25 }, { "smiles": "CC1=C(N2C=CC=CC2=C1)CCNC", "cid": 51057, "name": "Compound_51057", "mw": 188.27 }, { "smiles": "CC1=C(N2C=CC=CC2=C1)CCN(C)C", "cid": 51059, "name": "Compound_51059", "mw": 202.3 }, { "smiles": "CCNCCC1=C(C=C2N1C=CC=C2)C", "cid": 51061, "name": "Compound_51061", "mw": 202.3 }, { "smiles": "CCN(CC)CCC1=C(C=C2N1C=CC=C2)C", "cid": 51063, "name": "Compound_51063", "mw": 230.36 }, { "smiles": "CC1=C(N2CCCCC2=C1)CCN", "cid": 51065, "name": "Compound_51065", "mw": 178.28 }, { "smiles": "CCNCCC1=C(C=C2N1CCCC2)C", "cid": 51067, "name": "Compound_51067", "mw": 206.33 }, { "smiles": "CC1=C(N2CCCCC2=C1)CCNC", "cid": 51069, "name": "Compound_51069", "mw": 192.31 }, { "smiles": "CCN(CC)CCC1=C(C=C2N1CCCC2)C", "cid": 51071, "name": "Compound_51071", "mw": 234.39 }, { "smiles": "CC1=C(N2CCCCC2=C1)CCN(C)C", "cid": 51073, "name": "Compound_51073", "mw": 206.33 }, { "smiles": "C1=CC(=C(C=C1C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl", "cid": 51074, "name": "Compound_51074", "mw": 326.44 }, { "smiles": "C1=CC(=CC(=C1)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "cid": 51075, "name": "Compound_51075", "mw": 326.44 }, { "smiles": "CCOCCN(C1=CC=CC(=C1)C)C(=O)CCl", "cid": 51076, "name": "Compound_51076", "mw": 255.74 }, { "smiles": "C1CC2=C(C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C23)[C@@H]([C@H]1O)O", "cid": 51077, "name": "Compound_51077", "mw": 314.38 }, { "smiles": "CCN1C=C(C2=CC=CC=C21)S", "cid": 51078, "name": "Compound_51078", "mw": 177.27 }, { "smiles": "CCN1C=C(C2=CC=CC=C21)SC=C", "cid": 51079, "name": "Compound_51079", "mw": 203.31 }, { "smiles": "C=CSC1=CNC2=CC=CC=C21", "cid": 51080, "name": "Compound_51080", "mw": 175.26 }, { "smiles": "CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O", "cid": 51081, "name": "Compound_51081", "mw": 333.36 }, { "smiles": "C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.Cl.Cl", "cid": 51082, "name": "Compound_51082", "mw": 517.41 }, { "smiles": "C1CN1C(=O)COC2=CC=C(C=C2)Cl", "cid": 51083, "name": "Compound_51083", "mw": 211.65 }, { "smiles": "CC(=O)OC(C1=CC=CC=C1)N(CC2=CC=CC=C2)N=O", "cid": 51084, "name": "Compound_51084", "mw": 284.31 }, { "smiles": "CC(=O)C(CN1CCC(CC1)O)CN2CCC(CC2)O", "cid": 51085, "name": "Compound_51085", "mw": 284.4 }, { "smiles": "CCN1C(=C(C(=C(C1=O)N=NC2=C(C=C(C=C2)Cl)[N+](=O)[O-])C)C#N)O", "cid": 51086, "name": "Compound_51086", "mw": 361.75 }, { "smiles": "COC1=CC=C(C=C1)C2=C(SC(=N2)C(F)(F)F)C3=CC=C(C=C3)OC", "cid": 51087, "name": "Compound_51087", "mw": 365.38 }, { "smiles": "C(CC[NH3+])CC(CS)[NH3+].[Cl-].[Cl-]", "cid": 51088, "name": "Compound_51088", "mw": 221.2 }, { "smiles": "C(CCN)CC(CS)N", "cid": 51089, "name": "Compound_51089", "mw": 148.28 }, { "smiles": "CC(=O)NNC1=NC(=CN=N1)C2=CC(=C(C=C2)Cl)Cl", "cid": 51090, "name": "Compound_51090", "mw": 298.13 }, { "smiles": "C1=CC(=CC=C1C2=CN=NC(=N2)NNC(=O)C(F)(F)F)Cl", "cid": 51091, "name": "Compound_51091", "mw": 317.66 }, { "smiles": "C1=CC(=CC(=C1)Cl)C2=CN=NC(=N2)NNC(=O)C(F)(F)F", "cid": 51092, "name": "Compound_51092", "mw": 317.66 }, { "smiles": "CC(C(=O)NNC1=NC(=CN=N1)C2=CC(=CC=C2)Cl)N", "cid": 51094, "name": "Compound_51094", "mw": 292.73 }, { "smiles": "C1=CC=C(C=C1)C2=CN=NC(=N2)NNC(=O)CCl", "cid": 51095, "name": "Compound_51095", "mw": 263.69 }, { "smiles": "C1=CC=C(C=C1)C2=CN=NC(=N2)NNC(=O)C(Cl)Cl", "cid": 51096, "name": "Compound_51096", "mw": 298.13 }, { "smiles": "C1=CC=C(C=C1)CC(=O)N[NH2+]C2=NC(=CN=N2)C3=CC=CC=C3.[Cl-]", "cid": 51097, "name": "Compound_51097", "mw": 341.8 }, { "smiles": "C1=CC=C(C=C1)CC(=O)NNC2=NC(=CN=N2)C3=CC=CC=C3", "cid": 51098, "name": "Compound_51098", "mw": 305.34 }, { "smiles": "CC(C)C(=O)N[NH2+]C1=NC(=CN=N1)C2=CC=CC=C2.[Cl-]", "cid": 51099, "name": "Compound_51099", "mw": 293.76 }, { "smiles": "CC(C)C(=O)NNC1=NC(=CN=N1)C2=CC=CC=C2", "cid": 51100, "name": "Compound_51100", "mw": 257.3 }, { "smiles": "CCCCCC(=O)NNC1=NC(=CN=N1)C2=CC=CC=C2", "cid": 51102, "name": "Compound_51102", "mw": 285.35 }, { "smiles": "C1=CC(=CC=C1C2=CN=NC(=N2)[NH2+]NC(=O)C(Cl)(Cl)Cl)Cl.[Cl-]", "cid": 51103, "name": "Compound_51103", "mw": 403.48 }, { "smiles": "C1=CC(=CC=C1C2=CN=NC(=N2)NNC(=O)C(Cl)(Cl)Cl)Cl", "cid": 51104, "name": "Compound_51104", "mw": 367.02 }, { "smiles": "CC1=CC=C(C=C1)C2=CN=NC(=N2)NNC(=O)CC3=CC=CC=C3", "cid": 51105, "name": "Compound_51105", "mw": 319.37 }, { "smiles": "CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)OC)OC", "cid": 51106, "name": "Compound_51106", "mw": 610.75 }, { "smiles": "C[N+](C)(C)C.C1=CC=C2C=C(C=CC2=C1)C(=S)[S-]", "cid": 51107, "name": "Compound_51107", "mw": 277.46 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)C(=S)S", "cid": 51108, "name": "Compound_51108", "mw": 204.32 }, { "smiles": "CCOC(=O)NCN(CC1=CC=CC=C1)N=O", "cid": 51109, "name": "Compound_51109", "mw": 237.26 }, { "smiles": "CN(CNC(=O)OC)N=O", "cid": 51110, "name": "Compound_51110", "mw": 147.13 }, { "smiles": "CCOC(=O)NCN(C)N=O", "cid": 51111, "name": "Compound_51111", "mw": 161.16 }, { "smiles": "CN(CNC(=O)OCC1=CC=CC=C1)N=O", "cid": 51112, "name": "Compound_51112", "mw": 223.23 }, { "smiles": "CC1N(CCS1)N=O", "cid": 51114, "name": "Compound_51114", "mw": 132.19 }, { "smiles": "C[N+](C)(C)CCOP(=O)([O-])OCC(COC)OC", "cid": 51115, "name": "Compound_51115", "mw": 285.28 }, { "smiles": "CC1=CC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2C=C1", "cid": 51117, "name": "Compound_51117", "mw": 266.34 }, { "smiles": "C1CCC(CC1)OC(=O)NP(=O)(N2CC2)N3CC3", "cid": 51118, "name": "Compound_51118", "mw": 273.27 }, { "smiles": "C1=CC2=C(C(=C1)Cl)C3=C(C=CC(=C3O2)Cl)Cl", "cid": 51119, "name": "Compound_51119", "mw": 271.53 }, { "smiles": "C1=CC2=C(C(=C1)Cl)C3=C(O2)C=CC=C3Cl", "cid": 51120, "name": "Compound_51120", "mw": 237.08 }, { "smiles": "C1=CC(=C2C(=C1Cl)C3=C(O2)C(=C(C=C3Cl)Cl)Cl)Cl", "cid": 51121, "name": "Compound_51121", "mw": 340.42 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=C2C(=CC(=C3Cl)Cl)Cl", "cid": 51122, "name": "Compound_51122", "mw": 305.98 }, { "smiles": "C1=CC(=C(C2=C1OC3=C(C=CC(=C23)Cl)Cl)Cl)Cl", "cid": 51123, "name": "Compound_51123", "mw": 305.97 }, { "smiles": "C1=CC(=C2C(=C1Cl)C3=C(C=CC(=C3O2)Cl)Cl)Cl", "cid": 51124, "name": "Compound_51124", "mw": 305.98 }, { "smiles": "C1=C(C=C(C2=C1OC3=C2C(=CC(=C3Cl)Cl)Cl)Cl)Cl", "cid": 51125, "name": "Compound_51125", "mw": 340.42 }, { "smiles": "C1=C(C=C(C2=C1OC3=C(C(=C(C=C23)Cl)Cl)Cl)Cl)Cl", "cid": 51126, "name": "Compound_51126", "mw": 340.42 }, { "smiles": "C1=CC(=C(C2=C1OC3=C2C(=C(C=C3)Cl)Cl)Cl)Cl", "cid": 51127, "name": "Compound_51127", "mw": 305.98 }, { "smiles": "C1=CC(=C(C2=C1OC3=C2C(=C(C=C3Cl)Cl)Cl)Cl)Cl", "cid": 51128, "name": "Compound_51128", "mw": 340.42 }, { "smiles": "C1=C(C2=C(C(=C1Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl)Cl", "cid": 51129, "name": "Compound_51129", "mw": 409.31 }, { "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl", "cid": 51130, "name": "Compound_51130", "mw": 374.86 }, { "smiles": "C1=CC(=CC=C1C2=CN=NC(=N2)NNC(=O)CCCCl)Cl", "cid": 51131, "name": "Compound_51131", "mw": 326.19 }, { "smiles": "CC(COC(=O)C)OC", "cid": 51132, "name": "Compound_51132", "mw": 132.16 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)[NH2+]CC(=O)N[NH3+].[Cl-].[Cl-]", "cid": 51133, "name": "Compound_51133", "mw": 288.18 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)NCC(=O)NN", "cid": 51134, "name": "Compound_51134", "mw": 215.26 }, { "smiles": "CCCCCCCCSC[N+]1=CC=CC(=C1)C.[Cl-]", "cid": 51135, "name": "Compound_51135", "mw": 287.9 }, { "smiles": "CCCCCCCCCCCCSC[N+]1=CC=CC(=C1)C.[Cl-]", "cid": 51137, "name": "Compound_51137", "mw": 344.01 }, { "smiles": "CCCCCCCCSC[N+]1=CC(=CC(=C1)C)C.[Cl-]", "cid": 51139, "name": "Compound_51139", "mw": 301.93 }, { "smiles": "CCCCCCCCCCCCSC[N+]1=CC(=CC(=C1)C)C.[Cl-]", "cid": 51141, "name": "Compound_51141", "mw": 358.04 }, { "smiles": "CCCCCCCCCCCCCCCOCCO", "cid": 51143, "name": "Compound_51143", "mw": 272.47 }, { "smiles": "CCCCCC(CCCCC)OCCO", "cid": 51144, "name": "Compound_51144", "mw": 216.36 }, { "smiles": "CCCCCCCC(CCCCCCC)OCCO", "cid": 51145, "name": "Compound_51145", "mw": 272.47 }, { "smiles": "CCCC(CCC)(CCC)OCCO", "cid": 51146, "name": "Compound_51146", "mw": 202.34 }, { "smiles": "CCCCCC(CCCCC)(CCCCC)OCCO", "cid": 51147, "name": "Compound_51147", "mw": 286.5 }, { "smiles": "CCCCCCC1(CCCCC1)OCCO", "cid": 51148, "name": "Compound_51148", "mw": 228.38 }, { "smiles": "CCCCCCCCCCC1(CCCCC1)OCCO", "cid": 51149, "name": "Compound_51149", "mw": 284.48 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NCC[NH2+]CCO)NCC[NH2+]CCO", "cid": 51150, "name": "Compound_51150", "mw": 532.59 }, { "smiles": "CC(=O)[O-].CC(=O)[O-].C1=CC(=C2C(=C1NCC[NH2+]CCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCC[NH2+]CCO", "cid": 51151, "name": "Compound_51151", "mw": 564.59 }, { "smiles": "CC(C)N(COC(=O)C)N=O", "cid": 51152, "name": "Compound_51152", "mw": 160.17 }, { "smiles": "CC(C)CN(COC(=O)C)N=O", "cid": 51153, "name": "Compound_51153", "mw": 174.2 }, { "smiles": "CCCCCCC(=O)OCCOCCOCCOCCOC(=O)CCCCCC", "cid": 51154, "name": "Compound_51154", "mw": 418.57 }, { "smiles": "CC1=NCCN1C(=S)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 51155, "name": "Compound_51155", "mw": 294.38 }, { "smiles": "CCOC(=O)COC1=C(C=C(C=C1OC)C(=S)N2CCOCC2)OC", "cid": 51156, "name": "Compound_51156", "mw": 369.44 }, { "smiles": "CCN(CC)CCOCC[Si](C)(C1CCCCC1)C2=CC=CC=C2", "cid": 51157, "name": "Compound_51157", "mw": 347.62 }, { "smiles": "CCN(CC)CCOCC[Si](C)(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 51158, "name": "Compound_51158", "mw": 341.57 }, { "smiles": "CCN(CC)CCOCC[Si](C)(C1=CC=CC=C1)C2=CC=C(C=C2)Cl", "cid": 51159, "name": "Compound_51159", "mw": 376.02 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)C)C2=CC=C(C=C2)O.[Cl-]", "cid": 51160, "name": "Compound_51160", "mw": 299.8 }, { "smiles": "CCOC(=O)C1(CCN(CC1)C)C2=CC=C(C=C2)O", "cid": 51161, "name": "Compound_51161", "mw": 263.34 }, { "smiles": "CN1CCN(CC1)CCCN2C=C(C3=CC=CC=C32)C4C5=CC=CC=C5C=CN4C(=O)C6=CC=CC=C6", "cid": 51162, "name": "Compound_51162", "mw": 490.65 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C3=CC4=C(C=C3)NC=C4CCN.Cl", "cid": 51163, "name": "Compound_51163", "mw": 311.82 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C3=CC4=C(C=C3)NC=C4CCN", "cid": 51164, "name": "Compound_51164", "mw": 275.36 }, { "smiles": "COC1=CC=C(C=C1)C(C2CO2)O", "cid": 51165, "name": "Compound_51165", "mw": 180.2 }, { "smiles": "CCCCCCCCN=C1C=CN(C=C1)CCCCCCCCCCN2C=CC(=NCCCCCCCC)C=C2.Cl.Cl", "cid": 51166, "name": "Compound_51166", "mw": 623.84 }, { "smiles": "CCCCCCCCN=C1C=CN(C=C1)CCCCCCCCCCN2C=CC(=NCCCCCCCC)C=C2", "cid": 51167, "name": "Compound_51167", "mw": 550.92 }, { "smiles": "CC1=CC=CC=C1C2=CC(=C(C=C2)N=O)C", "cid": 51168, "name": "Compound_51168", "mw": 211.26 }, { "smiles": "CC1=CC=CC=C1N(C(=O)C)O", "cid": 51169, "name": "Compound_51169", "mw": 165.19 }, { "smiles": "CC1=CC=CC=C1C2=CC=C(C=C2)N=O", "cid": 51170, "name": "Compound_51170", "mw": 197.24 }, { "smiles": "CC1=CC=CC=C1C2=CC=C(C=C2)N(C(=O)C)O", "cid": 51171, "name": "Compound_51171", "mw": 241.29 }, { "smiles": "CC1=CC=CC=C1C2=CC(=C(C=C2)N(C(=O)C)O)C", "cid": 51172, "name": "Compound_51172", "mw": 255.32 }, { "smiles": "C1=CC(=CC=C1C(=O)NP(=O)(N)N)F", "cid": 51173, "name": "Compound_51173", "mw": 217.14 }, { "smiles": "C1CN(CC2=C1N(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F)CCCC(C5=CC=C(C=C5)F)O", "cid": 51174, "name": "Compound_51174", "mw": 450.5 }, { "smiles": "CN1CC2CC(C1)CN(C2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 51176, "name": "Compound_51176", "mw": 334.42 }, { "smiles": "CN1CC2CC(C1)CN(C2)C(=O)C3=CC(=C(C=C3)Cl)Cl", "cid": 51178, "name": "Compound_51178", "mw": 313.23 }, { "smiles": "CCCC[NH+]1CC2CC(C1)CN(C2)C(=O)C3=CC=CC=C3.[Cl-]", "cid": 51179, "name": "Compound_51179", "mw": 322.88 }, { "smiles": "CCCCN1CC2CC(C1)CN(C2)C(=O)C3=CC=CC=C3", "cid": 51180, "name": "Compound_51180", "mw": 286.42 }, { "smiles": "CCCCN1CC2CC(C1)CN(C2)C(=O)C3=CC=C(C=C3)OC", "cid": 51182, "name": "Compound_51182", "mw": 316.44 }, { "smiles": "CCCCN1CC2CC(C1)CN(C2)C(=O)C3=CC=C(C=C3)Cl", "cid": 51184, "name": "Compound_51184", "mw": 320.86 }, { "smiles": "CCCCN1CC2CC(C1)CN(C2)C(=O)C3=CC(=C(C=C3)Cl)Cl", "cid": 51186, "name": "Compound_51186", "mw": 355.31 }, { "smiles": "CN1CC2CC(C1)CN(C2)C(=O)C3=CC=CC=C3", "cid": 51188, "name": "Compound_51188", "mw": 244.34 }, { "smiles": "CN1CC2CC(C1)CN(C2)C(=O)C3=CC=C(C=C3)OC", "cid": 51190, "name": "Compound_51190", "mw": 274.36 }, { "smiles": "CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl.COP(=O)(OC)OC=C(Cl)Cl", "cid": 51191, "name": "Compound_51191", "mw": 571.57 }, { "smiles": "C1=CC(=C2C=CC=C(C2=C1)C=O)C=O", "cid": 51192, "name": "Compound_51192", "mw": 184.19 }, { "smiles": "CC(=O)NC(CCSC=C)C(=O)OC", "cid": 51193, "name": "Compound_51193", "mw": 217.29 }, { "smiles": "C1=CC(=C(C2=C1OC3=C2C(=CC(=C3Cl)Cl)Cl)Cl)Cl", "cid": 51195, "name": "Compound_51195", "mw": 340.42 }, { "smiles": "C=CC1CN2CCC1CC2[C@@H](C3=C4C=C(C=CC4=NC=C3)O)O", "cid": 51196, "name": "Compound_51196", "mw": 310.4 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)C(=O)CN3C=CN=C3.Cl", "cid": 51199, "name": "Compound_51199", "mw": 272.73 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)C(=O)CN3C=CN=C3", "cid": 51200, "name": "Compound_51200", "mw": 236.27 }, { "smiles": "C1CCC(CC1)C2=CC=CC=C2OCCC3=NCC[NH2+]3.[Cl-]", "cid": 51201, "name": "Compound_51201", "mw": 308.85 }, { "smiles": "C1CCC(CC1)C2=CC=CC=C2OCCC3=NCCN3", "cid": 51202, "name": "Compound_51202", "mw": 272.39 }, { "smiles": "CC1CN=C([NH2+]1)CCOC2=CC=CC=C2C3CCCCC3.[Cl-]", "cid": 51203, "name": "Compound_51203", "mw": 322.88 }, { "smiles": "CC1CN=C(N1)CCOC2=CC=CC=C2C3CCCCC3", "cid": 51204, "name": "Compound_51204", "mw": 286.42 }, { "smiles": "CC1CN=C([NH2+]1)CCOC2=CC=C(C=C2)C3CCCCC3.[Cl-]", "cid": 51205, "name": "Compound_51205", "mw": 322.88 }, { "smiles": "CC1CN=C(N1)CCOC2=CC=C(C=C2)C3CCCCC3", "cid": 51206, "name": "Compound_51206", "mw": 286.42 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)CCO)C=CC(=C3)F", "cid": 51208, "name": "Compound_51208", "mw": 400.52 }, { "smiles": "CN1CCN(CC1)C2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)O", "cid": 51210, "name": "Compound_51210", "mw": 344.46 }, { "smiles": "C1=CC=C2C(=C1)NC=[N+]2C(C3=CC=C(C=C3)Cl)O.[Cl-]", "cid": 51211, "name": "Compound_51211", "mw": 295.17 }, { "smiles": "C[N+]1=CN(C=C1)P(=O)([O-])SC", "cid": 51213, "name": "Compound_51213", "mw": 192.18 }, { "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)I)O", "cid": 51215, "name": "Compound_51215", "mw": 365.17 }, { "smiles": "CSC1=C(N=C(N=C1N)Cl)N", "cid": 51216, "name": "Compound_51216", "mw": 190.66 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CC(=O)NC2=CC=C(C=C2)C(=O)O)C)C3=CC=CC=C3", "cid": 51217, "name": "Compound_51217", "mw": 423.43 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CC(=O)NC2=CC=CC=C2C(=O)O)C)C3=CC=CC=C3", "cid": 51218, "name": "Compound_51218", "mw": 423.43 }, { "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CC(=O)NC2=CC=CC=C2C(=O)O)CC(=O)NC3=CC=CC=C3C(=O)O)CC", "cid": 51219, "name": "Compound_51219", "mw": 538.51 }, { "smiles": "CC1(C(=O)N(C(=O)N1)C2=CC=C(C=C2)Cl)C", "cid": 51220, "name": "Compound_51220", "mw": 238.67 }, { "smiles": "CC(=O)OCCC(CO)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O", "cid": 51221, "name": "Compound_51221", "mw": 402.36 }, { "smiles": "C1=CC(=CC=C1C2=CN(N=C2CC(=O)O)C3=CC=C(C=C3)F)Cl", "cid": 51222, "name": "Compound_51222", "mw": 330.75 }, { "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N.[Na+].[Na+]", "cid": 51223, "name": "Compound_51223", "mw": 391.19 }, { "smiles": "CN1CC2CC(C1)CN(C2)C(=O)C3=CC=C(C=C3)Cl", "cid": 51225, "name": "Compound_51225", "mw": 278.78 }, { "smiles": "CC(C)CC(=O)OC1(COC(C2C1=CC=C2C=O)O)COC(=O)C", "cid": 51226, "name": "Compound_51226", "mw": 338.36 }, { "smiles": "CC(C)CCN(C(C)C(=O)C)N=O", "cid": 51227, "name": "Compound_51227", "mw": 186.25 }, { "smiles": "CCC(=O)N(C1CCCC1N(C)C)C2=CC(=C(C=C2)Cl)Cl", "cid": 51228, "name": "Compound_51228", "mw": 329.27 }, { "smiles": "CC1=C2CCCCC2=[N+](C3=CC=CC=C13)C.COS(=O)(=O)[O-]", "cid": 51229, "name": "Compound_51229", "mw": 323.41 }, { "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC3CCCCC3)NC4=NN=CS4", "cid": 51231, "name": "Compound_51231", "mw": 366.49 }, { "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)NC3=NC=CS3", "cid": 51232, "name": "Compound_51232", "mw": 339.47 }, { "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)NC3=NC(=CS3)C", "cid": 51233, "name": "Compound_51233", "mw": 353.5 }, { "smiles": "CCCCN=C(NC1=CC(=NC2=CC=CC=C21)C)NC3=NC=CS3", "cid": 51234, "name": "Compound_51234", "mw": 339.47 }, { "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NCC(C)C)NC3=NC=CS3", "cid": 51235, "name": "Compound_51235", "mw": 339.47 }, { "smiles": "CCC(C)N=C(NC1=CC(=NC2=CC=CC=C21)C)NC3=NC=CS3", "cid": 51236, "name": "Compound_51236", "mw": 339.47 }, { "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NCC(C)(C)C)NC3=NC=CS3", "cid": 51237, "name": "Compound_51237", "mw": 353.49 }, { "smiles": "CC1=NC2=CC=CC=C2C(=C1)N=C([NH2+]C3CC3)[NH2+]C4=NC=CS4.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]", "cid": 51238, "name": "Compound_51238", "mw": 449.45 }, { "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC3CC3)NC4=NC=CS4", "cid": 51239, "name": "Compound_51239", "mw": 323.42 }, { "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC3CCCC3)NC4=NC=CS4", "cid": 51240, "name": "Compound_51240", "mw": 351.48 }, { "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC3(CCCC3)C)NC4=NC=CS4", "cid": 51241, "name": "Compound_51241", "mw": 365.51 }, { "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC3NC=CS3)NC(C)(C)C", "cid": 51242, "name": "Compound_51242", "mw": 341.48 }, { "smiles": "CCOC1=NC2=CC=CC=C2C(=C1)NC(=[NH+]C(C)(C)C)[NH2+]C3=NC=CS3.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]", "cid": 51243, "name": "Compound_51243", "mw": 495.52 }, { "smiles": "CCOC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)NC3=NC=CS3", "cid": 51244, "name": "Compound_51244", "mw": 369.49 }, { "smiles": "CCCC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)NC3=NC=CS3", "cid": 51245, "name": "Compound_51245", "mw": 367.52 }, { "smiles": "CC(C)CC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)NC3=NC=CS3", "cid": 51246, "name": "Compound_51246", "mw": 381.55 }, { "smiles": "CCC(C)(C)N(C1=NC=CS1)C(=NC2=CC(=NC3=CC=CC=C32)C)N", "cid": 51247, "name": "Compound_51247", "mw": 353.5 }, { "smiles": "CCN=C(NC1=CC(=NC2=CC=CC=C21)C)NC3=NC=CS3", "cid": 51248, "name": "Compound_51248", "mw": 311.41 }, { "smiles": "C1C(C(C(C1O)C=CC(COC2=CSC=C2)O)CC=CCCCC(=O)O)O", "cid": 51249, "name": "Compound_51249", "mw": 396.51 }, { "smiles": "CC(CCCC1([C@H](CCC(=CCO)CO1)O)C)C(=O)CC=C(C)C", "cid": 51250, "name": "Compound_51250", "mw": 338.49 }, { "smiles": "CCCCCC=CC[C@H](C=CC=CC=C[C@H](CCCC(=O)O)O)O", "cid": 51251, "name": "Compound_51251", "mw": 336.47 }, { "smiles": "CN1C2=CC=CC=C2C(C3=CC=CC=C31)C4CCCC=C4N5CCOCC5", "cid": 51252, "name": "Compound_51252", "mw": 360.5 }, { "smiles": "CN1C2=CC=CC=C2C(C3=CC=CC=C31)C4CCCC=C4N5CCCCC5", "cid": 51253, "name": "Compound_51253", "mw": 358.53 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(=C5)F)C=C2", "cid": 51254, "name": "Compound_51254", "mw": 270.31 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C5C=C(C=CC5=CC(=C43)C=C2)F", "cid": 51255, "name": "Compound_51255", "mw": 270.31 }, { "smiles": "CC1=C2C=CC(=CC2=C(C3=C1C=CC4=CC=CC=C43)C)F", "cid": 51256, "name": "Compound_51256", "mw": 274.34 }, { "smiles": "CC(=O)OC1(CCCCCC1)C#N", "cid": 51257, "name": "Compound_51257", "mw": 181.23 }, { "smiles": "C(C(F)(F)F)OP(OCC(F)(F)F)(OCC(F)(F)F)(OCC(F)(F)F)OCC(F)(F)F", "cid": 51258, "name": "Compound_51258", "mw": 526.13 }, { "smiles": "C[NH+](CCF)CCBr.[Cl-]", "cid": 51259, "name": "Compound_51259", "mw": 220.51 }, { "smiles": "CN(CCF)CCBr", "cid": 51260, "name": "Compound_51260", "mw": 184.05 }, { "smiles": "C(CBr)[NH2+]CCI.[Cl-]", "cid": 51261, "name": "Compound_51261", "mw": 314.39 }, { "smiles": "C(CBr)NCCI", "cid": 51262, "name": "Compound_51262", "mw": 277.93 }, { "smiles": "CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC", "cid": 51263, "name": "Compound_51263", "mw": 416.53 }, { "smiles": "CCOC(=O)N(C1=CC=CC=C1Br)C(=O)N", "cid": 51272, "name": "Compound_51272", "mw": 287.11 }, { "smiles": "CCOC(=O)N(C1=CC=CC=C1C(F)(F)F)C(=O)N", "cid": 51273, "name": "Compound_51273", "mw": 276.21 }, { "smiles": "CCCCCCCCCCCCC1=NCCN1CCO.Cl", "cid": 51281, "name": "Compound_51281", "mw": 318.93 }, { "smiles": "CCCCCCCCCCCCC1=NCCN1CCO", "cid": 51282, "name": "Compound_51282", "mw": 282.47 }, { "smiles": "CC(C(=O)O)[15NH2]", "cid": 51283, "name": "Compound_51283", "mw": 90.09 }, { "smiles": "CC1C2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3", "cid": 51285, "name": "Compound_51285", "mw": 230.31 }, { "smiles": "CC1CC(CCN1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3Cl", "cid": 51286, "name": "Compound_51286", "mw": 357.84 }, { "smiles": "CC1CC(CCN1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3Br", "cid": 51287, "name": "Compound_51287", "mw": 402.29 }, { "smiles": "CN1CCC(CC1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)O", "cid": 51288, "name": "Compound_51288", "mw": 339.39 }, { "smiles": "CN1CCC(CC1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)OC", "cid": 51289, "name": "Compound_51289", "mw": 353.42 }, { "smiles": "CN1CCC(CC1)(C(=O)C2=CC=CC=C2)OC(=O)C3=C(C=C(C=C3)N)Cl", "cid": 51290, "name": "Compound_51290", "mw": 372.85 }, { "smiles": "C1C=CCN([C@@H]1C2=CN=CC=C2)N=O", "cid": 51291, "name": "Compound_51291", "mw": 189.22 }, { "smiles": "CN([C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC)C(=O)C(F)(F)F", "cid": 51292, "name": "Compound_51292", "mw": 467.44 }, { "smiles": "CC1=CC(=NC(=N1)C)OCC[NH+](C)C.[Cl-]", "cid": 51293, "name": "Compound_51293", "mw": 231.73 }, { "smiles": "CC1=CC(=NC(=N1)C)OCCN(C)C", "cid": 51294, "name": "Compound_51294", "mw": 195.27 }, { "smiles": "CC[NH+](CC)CCOC1=NC(=NC(=C1)C)C.[Cl-]", "cid": 51295, "name": "Compound_51295", "mw": 259.78 }, { "smiles": "CCN(CC)CCOC1=NC(=NC(=C1)C)C", "cid": 51296, "name": "Compound_51296", "mw": 223.32 }, { "smiles": "C1=CC=C(C=C1)C(=O)NNC2=CC=C(C=C2)Br", "cid": 51297, "name": "Compound_51297", "mw": 291.15 }, { "smiles": "C[N+](C)(C)CC1=CC(=CC=C1)OC.[Br-]", "cid": 51298, "name": "Compound_51298", "mw": 260.17 }, { "smiles": "C[N+](C)(C)CC1=CC(=CC=C1)Br.[Br-]", "cid": 51300, "name": "Compound_51300", "mw": 309.04 }, { "smiles": "CN(C)CCCNC1CCCCC1", "cid": 51302, "name": "Compound_51302", "mw": 184.33 }, { "smiles": "CC1([C@@H]([C@@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C4CCSC4=O)C", "cid": 51303, "name": "Compound_51303", "mw": 396.51 }, { "smiles": "C1=CC=C2C=C3C4=CC=CC=C4C5C(C3=CC2=C1)N5", "cid": 51305, "name": "Compound_51305", "mw": 243.31 }, { "smiles": "CC1=C2C3C(N3)C4=CC=CC=C4C2=CC5=CC=CC=C15", "cid": 51306, "name": "Compound_51306", "mw": 257.34 }, { "smiles": "CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@](C3OC(=O)C4=CC=CC=C4)([C@H](C1O)OC)O)C56[C@@H]7C(C2[C@H]5[NH+](CC7(CCC6OC)COC)C)OC.[Br-]", "cid": 51307, "name": "Compound_51307", "mw": 696.63 }, { "smiles": "CC[NH+]1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C([C@]4([C@H]5C6OC(=O)C7=CC=CC=C7)O)O)OC)O)C(CC2O)OC)OC)COC.[Br-]", "cid": 51309, "name": "Compound_51309", "mw": 684.62 }, { "smiles": "C[NH+]1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@H]6[C@H](C([C@]4([C@]5(C6OC(=O)C7=CC=CC=C7)O)O)O)OC)C(CC2O)OC)OC)COC.[Br-]", "cid": 51311, "name": "Compound_51311", "mw": 670.59 }, { "smiles": "CN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@H]6[C@H](C([C@]4([C@]5(C6OC(=O)C7=CC=CC=C7)O)O)O)OC)C(CC2O)OC)OC)COC", "cid": 51312, "name": "Compound_51312", "mw": 589.68 }, { "smiles": "C[NH+]1CC2(CCC(C34[C@@H]2C(C([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@](C6OC(=O)C7=CC=CC=C7)([C@H](C5O)OC)O)O)OC)OC)COC.[Br-]", "cid": 51313, "name": "Compound_51313", "mw": 654.6 }, { "smiles": "CN1CC2(CCC(C34[C@@H]2C(C([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@](C6OC(=O)C7=CC=CC=C7)([C@H](C5O)OC)O)O)OC)OC)COC", "cid": 51314, "name": "Compound_51314", "mw": 573.68 }, { "smiles": "CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@](C3OC(=O)C4=CC=CC=C4)([C@H](C1O)OC)O)C56[C@@H]7C(C2[C@H]5[NH+](CC7(C(CC6OC)O)COC)C)OC.[Br-]", "cid": 51315, "name": "Compound_51315", "mw": 712.63 }, { "smiles": "CC(=O)OCC1=CC2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3", "cid": 51316, "name": "Compound_51316", "mw": 300.36 }, { "smiles": "COC(=O)C1=CC2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3", "cid": 51317, "name": "Compound_51317", "mw": 286.33 }, { "smiles": "C1CCC2=C(C1)C=CC3=C2C(=CC4=CC=CC=C34)CO", "cid": 51318, "name": "Compound_51318", "mw": 262.35 }, { "smiles": "COC(=O)C1=CC2=CC=CC=C2C3=C1C4=C(CCCC4)C=C3", "cid": 51319, "name": "Compound_51319", "mw": 290.36 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C(=O)OC5=CC=CC(=C54)C=C3", "cid": 51320, "name": "Compound_51320", "mw": 270.29 }, { "smiles": "C1CC2=C(C=C1)C=CC3=C2C=CC4=CC=CC=C43", "cid": 51321, "name": "Compound_51321", "mw": 230.31 }, { "smiles": "C1CN=C(N1)NN=CC2=C3C=CC=CC3=C(C4=CC=CC=C42)C=NNC5=NCCN5.Cl.Cl", "cid": 51322, "name": "Compound_51322", "mw": 471.4 }, { "smiles": "C1CN=C(N1)NN=CC2=C3C=CC=CC3=C(C4=CC=CC=C42)C=NNC5=NCCN5", "cid": 51323, "name": "Compound_51323", "mw": 398.47 }, { "smiles": "CC1=CC=C(C=C1)C=C(C)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C", "cid": 51324, "name": "Compound_51324", "mw": 318.5 }, { "smiles": "C=CC1=CC(=C(C(=C1Cl)Cl)Cl)Cl", "cid": 51329, "name": "Compound_51329", "mw": 241.93 }, { "smiles": "CC(CC(=O)OCC=C)CC(C)(C)C", "cid": 51330, "name": "Compound_51330", "mw": 198.31 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC45[C@@]3(C[C@H](C(=O)[C@]4(O5)C)C#N)C", "cid": 51331, "name": "Compound_51331", "mw": 357.49 }, { "smiles": "CCC(C(=O)OCC[NH+](CC)CC)OC1C2C=COC2C(C3C1C(=O)C=C(O3)C)OC.[Cl-]", "cid": 51332, "name": "Compound_51332", "mw": 473.99 }, { "smiles": "CCC(C(=O)OCCN(CC)CC)OC1C2C=COC2C(C3C1C(=O)C=C(O3)C)OC", "cid": 51333, "name": "Compound_51333", "mw": 437.53 }, { "smiles": "CCNC1=CC(=O)C2=C(O1)C=CC3=CC=CC=C32", "cid": 51334, "name": "Compound_51334", "mw": 239.27 }, { "smiles": "CC(C)NC1=CC(=O)C2=C(O1)C=CC3=CC=CC=C32", "cid": 51335, "name": "Compound_51335", "mw": 253.3 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC=C5F)C=C2", "cid": 51336, "name": "Compound_51336", "mw": 270.31 }, { "smiles": "CCOC(=O)COC1=C(C=C(C=C1)CC2=CC=C(C=C2)Cl)C", "cid": 51337, "name": "Compound_51337", "mw": 318.8 }, { "smiles": "CCCCC(C)(C(=O)OCC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", "cid": 51338, "name": "Compound_51338", "mw": 374.91 }, { "smiles": "CCC(C)(C(=O)OCCNC(=O)C)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", "cid": 51339, "name": "Compound_51339", "mw": 403.91 }, { "smiles": "CCC(C)(CO)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", "cid": 51340, "name": "Compound_51340", "mw": 304.82 }, { "smiles": "CCC(C)(C(=O)O)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", "cid": 51341, "name": "Compound_51341", "mw": 318.8 }, { "smiles": "CCC(C)(C(=O)[O-])OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl.C1=CC(=CN=C1)C[NH3+]", "cid": 51343, "name": "Compound_51343", "mw": 426.94 }, { "smiles": "CCC(C)(C(=O)OC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", "cid": 51344, "name": "Compound_51344", "mw": 332.83 }, { "smiles": "CCCOC(=O)C(C)(CC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", "cid": 51345, "name": "Compound_51345", "mw": 360.88 }, { "smiles": "CCCCOC(=O)C(C)(CC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", "cid": 51346, "name": "Compound_51346", "mw": 374.91 }, { "smiles": "CCOC(=O)COC1=CC=CC=C1CC2=CC=C(C=C2)Cl", "cid": 51347, "name": "Compound_51347", "mw": 304.77 }, { "smiles": "CCC(C)(C(=O)OCC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", "cid": 51348, "name": "Compound_51348", "mw": 346.85 }, { "smiles": "C(CCC(Cl)Cl)CCC(Cl)Cl", "cid": 51353, "name": "Compound_51353", "mw": 237.98 }, { "smiles": "CN1CCN2C(C1)C3=CC=CN3CC4=CC=CC=C42.C(=CC(=O)O)C(=O)O", "cid": 51354, "name": "Compound_51354", "mw": 369.42 }, { "smiles": "CN1CCN2C(C1)C3=CC=CN3CC4=CC=CC=C42", "cid": 51355, "name": "Compound_51355", "mw": 253.35 }, { "smiles": "CC(=O)OC1=C(C2=C(C=C1)OC=C2)C(=O)O", "cid": 51356, "name": "Compound_51356", "mw": 220.18 }, { "smiles": "CC1=CC2=C(O1)C=CC(=C2C(=O)O)OC(=O)C", "cid": 51357, "name": "Compound_51357", "mw": 234.21 }, { "smiles": "CC1=CC2=CC(=C(C=C2O1)C(=O)O)OC(=O)C", "cid": 51358, "name": "Compound_51358", "mw": 234.21 }, { "smiles": "CC1=C(OC2=CC(=C(C=C12)OC(=O)C)C(=O)O)C", "cid": 51359, "name": "Compound_51359", "mw": 248.23 }, { "smiles": "CC1=C(OC2=C(C(=CC(=C12)OC)C(=O)O)OC(=O)C)C", "cid": 51360, "name": "Compound_51360", "mw": 278.26 }, { "smiles": "CC1=C(C2=C(O1)C=CC=C2OC(=O)C)C(=O)O", "cid": 51361, "name": "Compound_51361", "mw": 234.21 }, { "smiles": "CCCN(C(=NN=O)N)[N+](=O)[O-]", "cid": 51363, "name": "Compound_51363", "mw": 175.15 }, { "smiles": "CN(CCSC(=S)SCCN(C)C1=CC=CC2=NSN=C21)C3=CC=CC4=NSN=C43", "cid": 51364, "name": "Compound_51364", "mw": 492.75 }, { "smiles": "CC1=CC2=C(C=C1)C(=CC3=C(C=C(C=C23)C)C)C", "cid": 51365, "name": "Compound_51365", "mw": 234.34 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)N(C(=O)C)O", "cid": 51366, "name": "Compound_51366", "mw": 284.31 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)NO", "cid": 51367, "name": "Compound_51367", "mw": 242.28 }, { "smiles": "CC(CNC1=C(C=C(C(=C1)NC(=O)C)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)Cl)O", "cid": 51368, "name": "Compound_51368", "mw": 426.26 }, { "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "cid": 51369, "name": "Compound_51369", "mw": 325.41 }, { "smiles": "CC1(CC(C2=C(C3=C(C=C2C1)C(=O)C4=C5C(=CC(=C4C3=O)O)C6(C(C(C(C(O5)O6)O)N(C)C)O)C)O)OC)O", "cid": 51370, "name": "Compound_51370", "mw": 541.55 }, { "smiles": "CCOC=C(C#N)C(=O)O", "cid": 51371, "name": "Compound_51371", "mw": 141.13 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC4=C1[C@H]5[C@H](O5)[C@H]([C@@H]4O)O", "cid": 51372, "name": "Compound_51372", "mw": 292.33 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C(O2)C(=CC(=C3Cl)Cl)Cl", "cid": 51373, "name": "Compound_51373", "mw": 321.97 }, { "smiles": "C1=CC(=C(C2=C1OC3=C(O2)C(=CC(=C3)Cl)Cl)Cl)Cl", "cid": 51374, "name": "Compound_51374", "mw": 321.97 }, { "smiles": "C1=CC(=C2C(=C1Cl)OC3=C(O2)C(=CC(=C3)Cl)Cl)Cl", "cid": 51375, "name": "Compound_51375", "mw": 321.97 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=CC(=C(C(=C3O2)Cl)Cl)Cl", "cid": 51376, "name": "Compound_51376", "mw": 321.97 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl", "cid": 51377, "name": "Compound_51377", "mw": 321.97 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C(O2)C(=C(C=C3Cl)Cl)Cl", "cid": 51378, "name": "Compound_51378", "mw": 321.97 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=C(O2)C(=C(C=C3Cl)Cl)Cl", "cid": 51379, "name": "Compound_51379", "mw": 321.97 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=C(O2)C(=CC(=C3Cl)Cl)Cl", "cid": 51380, "name": "Compound_51380", "mw": 321.97 }, { "smiles": "CCOC1=CC=CC=C1CO", "cid": 51381, "name": "Compound_51381", "mw": 152.19 }, { "smiles": "CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(C(F)(F)F)Cl)C", "cid": 51382, "name": "Compound_51382", "mw": 424.85 }, { "smiles": "CC(=O)N(C1=CC=C(C=C1)OC2=CC=CC=C2)O", "cid": 51383, "name": "Compound_51383", "mw": 243.26 }, { "smiles": "CC1=C(C2=C(C3=CC=CC=C3N=C2C4=CC=CC=C14)N)C", "cid": 51384, "name": "Compound_51384", "mw": 272.35 }, { "smiles": "C1=C(C(=CC2=C1OC3=CC(=C(C=C3O2)Cl)Cl)Cl)[N+](=O)[O-]", "cid": 51385, "name": "Compound_51385", "mw": 332.53 }, { "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])OC3=CC(=C(C=C3O2)Cl)Cl", "cid": 51387, "name": "Compound_51387", "mw": 298.08 }, { "smiles": "CC1=C2C(=C(C3=C1[C@@H]([C@H](C=C3)O)O)CO)C=CC4=CC=CC=C42", "cid": 51388, "name": "Compound_51388", "mw": 306.36 }, { "smiles": "CCCCCCCCCCCC[N+]1(CCNC1)CCCCCCCCCCCC.[Cl-]", "cid": 51389, "name": "Compound_51389", "mw": 445.22 }, { "smiles": "CCCCCCCCCCCC(=O)NCCCN(C)C.Cl", "cid": 51391, "name": "Compound_51391", "mw": 320.95 }, { "smiles": "CCCCCCCCCCCC(=O)NCCCN(C)C", "cid": 51392, "name": "Compound_51392", "mw": 284.49 }, { "smiles": "CCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1.[Cl-]", "cid": 51393, "name": "Compound_51393", "mw": 333.95 }, { "smiles": "CN(C)CCCNC1=C(C=CC(=C1)Cl)SC2=CC=C(C=C2)Cl", "cid": 51394, "name": "Compound_51394", "mw": 355.33 }, { "smiles": "C1=CC=C(C=C1)NC(=O)NC2=NSN=C2", "cid": 51395, "name": "Compound_51395", "mw": 220.26 }, { "smiles": "C1CCC[NH+](CC1)CCOC(=O)COC2=CC=C(C=C2)Cl.[Cl-]", "cid": 51396, "name": "Compound_51396", "mw": 348.27 }, { "smiles": "C1CCCN(CC1)CCOC(=O)COC2=CC=C(C=C2)Cl", "cid": 51397, "name": "Compound_51397", "mw": 311.81 }, { "smiles": "C1CCC[NH+](CC1)CCCOC(=O)COC2=CC=C(C=C2)Cl.[Cl-]", "cid": 51398, "name": "Compound_51398", "mw": 362.3 }, { "smiles": "C1CCCN(CC1)CCCOC(=O)COC2=CC=C(C=C2)Cl", "cid": 51399, "name": "Compound_51399", "mw": 325.84 }, { "smiles": "CS(=O)(=O)[O-].C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=C(C=C4)CCCCCCC(=O)N", "cid": 51400, "name": "Compound_51400", "mw": 493.63 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCCCC(=O)N", "cid": 51401, "name": "Compound_51401", "mw": 397.52 }, { "smiles": "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42)OC.CS(=O)(=O)[O-]", "cid": 51402, "name": "Compound_51402", "mw": 573.74 }, { "smiles": "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42)OC", "cid": 51403, "name": "Compound_51403", "mw": 477.63 }, { "smiles": "CCCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42)OC.CS(=O)(=O)[O-]", "cid": 51404, "name": "Compound_51404", "mw": 587.76 }, { "smiles": "CCCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42)OC", "cid": 51405, "name": "Compound_51405", "mw": 491.66 }, { "smiles": "CN(C(=O)OCC1=NC(=CC=C1)COC(=O)N(C)N=O)N=O", "cid": 51406, "name": "Compound_51406", "mw": 311.25 }, { "smiles": "CCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C)OC", "cid": 51408, "name": "Compound_51408", "mw": 492.6 }, { "smiles": "CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=C(C=CC3=NC4=CC=CC=C42)NC(=O)C)OC.[Cl-]", "cid": 51409, "name": "Compound_51409", "mw": 557.12 }, { "smiles": "CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=C(C=CC3=NC4=CC=CC=C42)NC(=O)C)OC", "cid": 51410, "name": "Compound_51410", "mw": 520.66 }, { "smiles": "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C)OC.[Cl-]", "cid": 51411, "name": "Compound_51411", "mw": 571.14 }, { "smiles": "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C)OC", "cid": 51412, "name": "Compound_51412", "mw": 534.68 }, { "smiles": "CCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=C(C3=NC4=CC=CC=C42)OC)OC.[Cl-]", "cid": 51413, "name": "Compound_51413", "mw": 502.04 }, { "smiles": "CCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=C(C3=NC4=CC=CC=C42)OC)OC", "cid": 51414, "name": "Compound_51414", "mw": 465.58 }, { "smiles": "CCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=NC3=NC4=CC=CC=C42)OC.[Cl-]", "cid": 51415, "name": "Compound_51415", "mw": 473.0 }, { "smiles": "CCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=NC3=NC4=CC=CC=C42)OC", "cid": 51416, "name": "Compound_51416", "mw": 436.54 }, { "smiles": "CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=NC3=NC4=CC=CC=C42)OC.[Cl-]", "cid": 51417, "name": "Compound_51417", "mw": 501.05 }, { "smiles": "CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=NC3=NC4=CC=CC=C42)OC", "cid": 51418, "name": "Compound_51418", "mw": 464.59 }, { "smiles": "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=NC3=NC4=CC=CC=C42)OC.[Cl-]", "cid": 51419, "name": "Compound_51419", "mw": 515.08 }, { "smiles": "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=NC3=NC4=CC=CC=C42)OC", "cid": 51420, "name": "Compound_51420", "mw": 478.62 }, { "smiles": "CCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC(=CC3=NC4=CC=CC=C42)[N+](=O)[O-])OC.[Cl-]", "cid": 51421, "name": "Compound_51421", "mw": 517.01 }, { "smiles": "CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=C(C=CC3=NC4=CC=CC=C42)[N+](=O)[O-])OC.[Cl-]", "cid": 51423, "name": "Compound_51423", "mw": 545.06 }, { "smiles": "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC(=CC3=NC4=CC=CC=C42)[N+](=O)[O-])OC.[Cl-]", "cid": 51425, "name": "Compound_51425", "mw": 559.09 }, { "smiles": "CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C(=NC4=CC=CC=C42)C=CC=C3C(=O)N)OC.[Cl-]", "cid": 51427, "name": "Compound_51427", "mw": 543.09 }, { "smiles": "CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C(=NC4=CC=CC=C42)C=CC=C3C(=O)N)OC", "cid": 51428, "name": "Compound_51428", "mw": 506.63 }, { "smiles": "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N)OC.[Cl-]", "cid": 51429, "name": "Compound_51429", "mw": 557.12 }, { "smiles": "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N)OC", "cid": 51430, "name": "Compound_51430", "mw": 520.66 }, { "smiles": "C1C(C2=CC=CC=C2C1=O)C3=CC=C(C=C3)CC(=O)O", "cid": 51431, "name": "Compound_51431", "mw": 266.3 }, { "smiles": "CC1CC(C(=O)O1)(CC=C)C2=CC=CC=N2", "cid": 51432, "name": "Compound_51432", "mw": 217.27 }, { "smiles": "CCCC1(CC(OC1=O)C)C2=CC=CC=N2", "cid": 51433, "name": "Compound_51433", "mw": 219.28 }, { "smiles": "CC1CC(C(=O)O1)(C2=CC=CC=N2)C(C)C", "cid": 51434, "name": "Compound_51434", "mw": 219.28 }, { "smiles": "C1CC[NH+](CC1)C2=CC=C(C=C2)CCCCCCN.C(CC(=O)[O-])C(=O)O", "cid": 51435, "name": "Compound_51435", "mw": 378.51 }, { "smiles": "C1CCN(CC1)C2=CC=C(C=C2)CCCCCCN", "cid": 51436, "name": "Compound_51436", "mw": 260.42 }, { "smiles": "CCOP(=O)(C)OCCN(C(C)C)C(C)C", "cid": 51437, "name": "Compound_51437", "mw": 251.31 }, { "smiles": "[B-](F)(F)(F)F.CCCC[NH3+]", "cid": 51438, "name": "Compound_51438", "mw": 160.95 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OC2=CC(=C(C=C2Cl)Cl)Cl", "cid": 51439, "name": "Compound_51439", "mw": 376.88 }, { "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=CC=CC=C4.Cl.Cl", "cid": 51440, "name": "Compound_51440", "mw": 441.33 }, { "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=CC=CC=C4", "cid": 51441, "name": "Compound_51441", "mw": 368.41 }, { "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=CC=C3)C4=CC=CC=C4.Cl.Cl", "cid": 51442, "name": "Compound_51442", "mw": 423.34 }, { "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 51443, "name": "Compound_51443", "mw": 350.42 }, { "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4.Cl.Cl", "cid": 51444, "name": "Compound_51444", "mw": 457.79 }, { "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4", "cid": 51445, "name": "Compound_51445", "mw": 384.86 }, { "smiles": "C1CN(CC[NH+]1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=C(C=CC(=C4)Cl)Cl.[Cl-]", "cid": 51446, "name": "Compound_51446", "mw": 473.76 }, { "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=C(C=CC(=C4)Cl)Cl", "cid": 51447, "name": "Compound_51447", "mw": 437.3 }, { "smiles": "C1CN(CC[NH+]1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=CC(=C(C=C4)Cl)Cl.[Cl-]", "cid": 51448, "name": "Compound_51448", "mw": 473.76 }, { "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=CC(=C(C=C4)Cl)Cl", "cid": 51449, "name": "Compound_51449", "mw": 437.3 }, { "smiles": "C1CN(CC[NH+]1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=CC=CC(=C4)C(F)(F)F.[Cl-]", "cid": 51450, "name": "Compound_51450", "mw": 472.87 }, { "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=CC=CC(=C4)C(F)(F)F", "cid": 51451, "name": "Compound_51451", "mw": 436.41 }, { "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=CC(=CC=C4)Cl.Cl.Cl", "cid": 51452, "name": "Compound_51452", "mw": 475.78 }, { "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=CC(=CC=C4)Cl", "cid": 51453, "name": "Compound_51453", "mw": 402.85 }, { "smiles": "C1=CC(=C(C2=C1OC3=C(C(=C(C=C3O2)Cl)Cl)Cl)Cl)Cl", "cid": 51454, "name": "Compound_51454", "mw": 356.42 }, { "smiles": "C1=C(C=C(C2=C1OC3=C(C(=C(C=C3O2)Cl)Cl)Cl)Cl)Cl", "cid": 51455, "name": "Compound_51455", "mw": 356.42 }, { "smiles": "C1=C(C=C(C2=C1OC3=CC(=C(C(=C3O2)Cl)Cl)Cl)Cl)Cl", "cid": 51456, "name": "Compound_51456", "mw": 356.42 }, { "smiles": "C1=CC(=C(C2=C1OC3=CC(=C(C(=C3O2)Cl)Cl)Cl)Cl)Cl", "cid": 51457, "name": "Compound_51457", "mw": 356.42 }, { "smiles": "CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C=CC(=C3O)O", "cid": 51458, "name": "Compound_51458", "mw": 288.35 }, { "smiles": "CC1=C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3", "cid": 51459, "name": "Compound_51459", "mw": 236.27 }, { "smiles": "CCCOC(=O)OC1=CC=CC=C1C(=O)O", "cid": 51460, "name": "Compound_51460", "mw": 224.21 }, { "smiles": "CCCCCOC(=O)OC1=CC=CC=C1C(=O)O", "cid": 51461, "name": "Compound_51461", "mw": 252.27 }, { "smiles": "C1=C(C=C(C2=C1C3=C(O2)C=C(C=C3Cl)Cl)Cl)Cl", "cid": 51462, "name": "Compound_51462", "mw": 305.98 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C2C(=C(C=C3Cl)Cl)Cl", "cid": 51463, "name": "Compound_51463", "mw": 305.97 }, { "smiles": "C1=C(C=C(C2=C1OC3=C2C(=C(C=C3Cl)Cl)Cl)Cl)Cl", "cid": 51464, "name": "Compound_51464", "mw": 340.42 }, { "smiles": "C1=C2C3=C(C(=C(C=C3Cl)Cl)Cl)OC2=C(C(=C1Cl)Cl)Cl", "cid": 51465, "name": "Compound_51465", "mw": 374.86 }, { "smiles": "C1=C(C=C(C2=C1OC3=C(O2)C(=CC(=C3Cl)Cl)Cl)Cl)Cl", "cid": 51466, "name": "Compound_51466", "mw": 356.42 }, { "smiles": "CC(=O)ON1C(=O)COC2=C1C=CC(=C2)OC", "cid": 51467, "name": "Compound_51467", "mw": 237.21 }, { "smiles": "CCCC1(CCN(C1)CC(C2=CC=CC=C2)O)C3=CC(=CC=C3)OC", "cid": 51469, "name": "Compound_51469", "mw": 339.48 }, { "smiles": "CC1CCCC2(C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC3C(CCCC34CCCCC4)C)CCCCC2.[Br-].[Br-]", "cid": 51472, "name": "Compound_51472", "mw": 774.94 }, { "smiles": "CC1=CC2=C(C=C1C)NC(=O)C=C(C2=O)CN3CCN(CC3)C", "cid": 51476, "name": "Compound_51476", "mw": 313.4 }, { "smiles": "CCCCOC1=C(C=CC=C1OC)CC[NH+](CCOC(=O)NCCC)CCOC(=O)NCCC.C(C(=O)O)C(=O)[O-]", "cid": 51478, "name": "Compound_51478", "mw": 585.7 }, { "smiles": "CCCCOC1=C(C=CC=C1OC)CCN(CCOC(=O)NCCC)CCOC(=O)NCCC", "cid": 51479, "name": "Compound_51479", "mw": 481.63 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC3=CC4=CC=CC=C4C=C3", "cid": 51480, "name": "Compound_51480", "mw": 329.4 }, { "smiles": "C[NH+]1CCCCC1CC=C2C3=CC=CC=C3CCCC4=CC=CC=C42.[Cl-]", "cid": 51481, "name": "Compound_51481", "mw": 367.96 }, { "smiles": "CN1CCCCC1CC=C2C3=CC=CC=C3CCCC4=CC=CC=C42", "cid": 51482, "name": "Compound_51482", "mw": 331.5 }, { "smiles": "C1CCN(C1)CCN2C(=O)CC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4", "cid": 51484, "name": "Compound_51484", "mw": 367.88 }, { "smiles": "CCCN(CCCCO)C(C)C(C1=CC=CC=C1)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 51485, "name": "Compound_51485", "mw": 459.58 }, { "smiles": "CCCCOC1=C(C=CC=C1OC)CC[NH+](CCOC(=O)NCC)CCOC(=O)NCC.C(C(=O)O)C(=O)[O-]", "cid": 51486, "name": "Compound_51486", "mw": 557.64 }, { "smiles": "CCCCOC1=C(C=CC=C1OC)CCN(CCOC(=O)NCC)CCOC(=O)NCC", "cid": 51487, "name": "Compound_51487", "mw": 453.58 }, { "smiles": "CC1=C(C(CCC1)(C)C)CC(C)C[N+](C)(C)CCCCCC[N+](C)(C)CCC(C)C2=C(CCCC2(C)C)C.[Br-].[Br-]", "cid": 51488, "name": "Compound_51488", "mw": 690.78 }, { "smiles": "CC1CCC(C(C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC2C(CCC(C2(C)C)C)C)(C)C)C.[Br-].[Br-]", "cid": 51490, "name": "Compound_51490", "mw": 722.86 }, { "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", "cid": 51492, "name": "Compound_51492", "mw": 638.7 }, { "smiles": "CC1=C(C(CCC1)(C)C)CCC(C)[N+](C)(C)CC[N+](C)(C)C(C)CCC2=C(CCCC2(C)C)C.[Br-].[Br-]", "cid": 51494, "name": "Compound_51494", "mw": 634.67 }, { "smiles": "CCC[N+](C)(CCC)CC1=C(C=CC=N1)OC(=O)N(C)C.[Br-]", "cid": 51496, "name": "Compound_51496", "mw": 374.32 }, { "smiles": "CCC(C)[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 51500, "name": "Compound_51500", "mw": 300.83 }, { "smiles": "CCC(C)NC(C)(C)COC(=O)C1=CC=C(C=C1)N", "cid": 51501, "name": "Compound_51501", "mw": 264.37 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N=NC2=C(N=C(N=C2N3CC[NH+](CC3)CCCl)N)N.[Cl-]", "cid": 51502, "name": "Compound_51502", "mw": 469.38 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N=NC2=C(N=C(N=C2N3CCN(CC3)CCCl)N)N", "cid": 51503, "name": "Compound_51503", "mw": 432.92 }, { "smiles": "CC(C)CC(CC(C)C)[NH2+]CC(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 51504, "name": "Compound_51504", "mw": 356.94 }, { "smiles": "CC(C)CC(CC(C)C)NCC(C)OC(=O)C1=CC=C(C=C1)N", "cid": 51505, "name": "Compound_51505", "mw": 320.48 }, { "smiles": "CC[NH+](CC)CCSC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2.CC[NH+](CC)CCSC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2.C1=CC2=C(C=CC=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]", "cid": 51506, "name": "Compound_51506", "mw": 945.26 }, { "smiles": "CC(C)(C)C(=O)C1=CC(=C(C=C1)O)O", "cid": 51507, "name": "Compound_51507", "mw": 194.23 }, { "smiles": "C1=CC(=CC=C1CCC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)[N+](=O)[O-])Cl", "cid": 51508, "name": "Compound_51508", "mw": 384.8 }, { "smiles": "C1=CC=C(C=C1)CCCC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)[N+](=O)[O-]", "cid": 51509, "name": "Compound_51509", "mw": 364.38 }, { "smiles": "C1=CC=C(C=C1)CCCC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)N", "cid": 51510, "name": "Compound_51510", "mw": 334.4 }, { "smiles": "CNS(=O)(=O)C1=CC(=CC2=C1N(C=N2)C)C(=O)O", "cid": 51511, "name": "Compound_51511", "mw": 269.28 }, { "smiles": "CC1=NC2=C(N1C)C(=CC(=C2)C(=O)O)S(=O)(=O)NC", "cid": 51512, "name": "Compound_51512", "mw": 283.31 }, { "smiles": "CNS(=O)(=O)C1=CC(=CC2=C1N(C(=N2)C3=CC=CO3)C)C(=O)O", "cid": 51513, "name": "Compound_51513", "mw": 335.34 }, { "smiles": "COC1=C(C=C(C=C1)CCN2C3=C(C=C(C=C3S(=O)(=O)N)C(=O)O)N=C2C4=CC=CO4)OC", "cid": 51514, "name": "Compound_51514", "mw": 471.49 }, { "smiles": "CCCCCC=CCC=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N", "cid": 51516, "name": "Compound_51516", "mw": 625.79 }, { "smiles": "CCC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C", "cid": 51517, "name": "Compound_51517", "mw": 646.95 }, { "smiles": "CCC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C", "cid": 51518, "name": "Compound_51518", "mw": 358.52 }, { "smiles": "C[C@]12CCC3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C", "cid": 51519, "name": "Compound_51519", "mw": 288.43 }, { "smiles": "CC1CSC(CS1)C", "cid": 51520, "name": "Compound_51520", "mw": 148.3 }, { "smiles": "CC(C)(C)N=C(NC1=CC=NC=C1)NC2=NC=CS2", "cid": 51521, "name": "Compound_51521", "mw": 275.38 }, { "smiles": "CC(C)CC(C)(C)N=C(NC1=CC=NC=C1)NC2=NC=CS2", "cid": 51522, "name": "Compound_51522", "mw": 317.46 }, { "smiles": "CC1=NC=CC(=C1)N=C([NH2+]C2=NC=CS2)[NH2+]C(C)(C)C.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]", "cid": 51523, "name": "Compound_51523", "mw": 415.43 }, { "smiles": "CC1=NC=CC(=C1)NC(=NC(C)(C)C)NC2=NC=CS2", "cid": 51524, "name": "Compound_51524", "mw": 289.41 }, { "smiles": "CCCCC[NH+](C1=NC=CS1)C(=[NH+]C2=CC(=NC3=CC=CC=C32)C)N.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]", "cid": 51525, "name": "Compound_51525", "mw": 479.52 }, { "smiles": "CCCCCN(C1=NC=CS1)C(=NC2=CC(=NC3=CC=CC=C32)C)N", "cid": 51526, "name": "Compound_51526", "mw": 353.5 }, { "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)N", "cid": 51527, "name": "Compound_51527", "mw": 256.35 }, { "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NCCO)NC(C)(C)C", "cid": 51528, "name": "Compound_51528", "mw": 300.41 }, { "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)NC3=CC=CC=C3", "cid": 51529, "name": "Compound_51529", "mw": 332.45 }, { "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC3CCCCC3)NC4=CC=CC=C4", "cid": 51530, "name": "Compound_51530", "mw": 358.49 }, { "smiles": "C1CC2=C(C=CC3=C2C=CC4=CC=CC=C43)C5C1O5", "cid": 51531, "name": "Compound_51531", "mw": 246.31 }, { "smiles": "CC(C1=CC=C(C=C1)OC2=CC=CC=C2)[NH2+]NC(=O)OC.[Br-]", "cid": 51532, "name": "Compound_51532", "mw": 367.24 }, { "smiles": "CC(C1=CC=C(C=C1)OC2=CC=CC=C2)NNC(=O)OC", "cid": 51533, "name": "Compound_51533", "mw": 286.33 }, { "smiles": "CC(C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2)NNC(=O)OC", "cid": 51534, "name": "Compound_51534", "mw": 334.4 }, { "smiles": "C[NH+]1CCN(CC1)CCOC(=O)CC2C=CC=CC=C2.[Cl-]", "cid": 51535, "name": "Compound_51535", "mw": 312.84 }, { "smiles": "CN1CCN(CC1)CCOC(=O)CC2C=CC=CC=C2", "cid": 51536, "name": "Compound_51536", "mw": 276.38 }, { "smiles": "C[NH+]1CCN(CC1)CCCOC(=O)CC2C=CC=CC=C2.[Cl-]", "cid": 51537, "name": "Compound_51537", "mw": 326.87 }, { "smiles": "CN1CCN(CC1)CCCOC(=O)CC2C=CC=CC=C2", "cid": 51538, "name": "Compound_51538", "mw": 290.41 }, { "smiles": "CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[NH+](C)C.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)[O-]", "cid": 51539, "name": "Compound_51539", "mw": 547.72 }, { "smiles": "CC(C(C1=CC=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC)NCCCCO", "cid": 51540, "name": "Compound_51540", "mw": 433.5 }, { "smiles": "CCCN(CCCCO)C(C)C(C1=CC=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 51541, "name": "Compound_51541", "mw": 475.58 }, { "smiles": "CN(C)C1=CC(=C(C=C1)N=NC2=CC=C(C=C2)[N+](C)(C)C)OC(=O)N(C)C.[I-]", "cid": 51542, "name": "Compound_51542", "mw": 497.38 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3[C@H]5[C@H](O5)[C@H]([C@@H]4O)O", "cid": 51544, "name": "Compound_51544", "mw": 278.31 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3[C@@H]5[C@@H](O5)[C@H]([C@@H]4O)O", "cid": 51545, "name": "Compound_51545", "mw": 278.31 }, { "smiles": "C1=CC=C(C=C1)C2=C(OC3=C2C=C(C=C3)Cl)COC(=O)NC4=CC=CC=C4", "cid": 51546, "name": "Compound_51546", "mw": 377.83 }, { "smiles": "C1=CC=C(C=C1)C2=C(OC3=C2C=C(C=C3)Br)COC(=O)NC4=CC=CC=C4", "cid": 51547, "name": "Compound_51547", "mw": 422.28 }, { "smiles": "C1=CC=C(C=C1)S(=O)(=O)NCCC2=CC=C(C=C2)OCC(=O)O", "cid": 51550, "name": "Compound_51550", "mw": 335.38 }, { "smiles": "CC(C)CC(CC(C)CCC(=O)C1=COC=C1)O", "cid": 51551, "name": "Compound_51551", "mw": 252.35 }, { "smiles": "CCOC(=O)C1=CC(=NC2=C1C=C(C=C2)C)C3=CC4=C(C=C3)SC5=CC=CC=C5N4CCC[NH+](C)C.[Cl-]", "cid": 51552, "name": "Compound_51552", "mw": 534.13 }, { "smiles": "CCOC(=O)C1=CC(=NC2=C1C=C(C=C2)C)C3=CC4=C(C=C3)SC5=CC=CC=C5N4CCCN(C)C", "cid": 51553, "name": "Compound_51553", "mw": 497.66 }, { "smiles": "CCOC(=O)C1=CC(=NC2=C1C=C(C=C2)Cl)C3=CC4=C(C=C3)SC5=CC=CC=C5N4CCC[NH+](C)C.[Cl-]", "cid": 51554, "name": "Compound_51554", "mw": 554.54 }, { "smiles": "CCOC(=O)C1=CC(=NC2=C1C=C(C=C2)Cl)C3=CC4=C(C=C3)SC5=CC=CC=C5N4CCCN(C)C", "cid": 51555, "name": "Compound_51555", "mw": 518.08 }, { "smiles": "CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]", "cid": 51556, "name": "Compound_51556", "mw": 438.77 }, { "smiles": "C1CC2=CC3=CC=CC=C3C=C2C4C1O4", "cid": 51557, "name": "Compound_51557", "mw": 196.25 }, { "smiles": "CC1CC2C(CCC3(C2CC[C@@H]3O)C)C4C1=CC(=O)CC4", "cid": 51558, "name": "Compound_51558", "mw": 288.43 }, { "smiles": "C1=CC=C(C=C1)C(C=C(C#N)C#N)C2=CC=CC=C2", "cid": 51559, "name": "Compound_51559", "mw": 244.3 }, { "smiles": "CCC(C1=CC2=CC=CC=C2O1)C(C)(C)C(=O)O", "cid": 51560, "name": "Compound_51560", "mw": 246.31 }, { "smiles": "C1CCC2(CC1)OCC(CO2)(CO)NC3=NC(=NC(=N3)N4CC4)N5CC5", "cid": 51561, "name": "Compound_51561", "mw": 362.43 }, { "smiles": "C1CN1C2=NC(=NC(=N2)NC3(COC(OC3)C4=CC=CC=C4)CO)N5CC5", "cid": 51562, "name": "Compound_51562", "mw": 370.41 }, { "smiles": "CC1=C(C=C(C=C1)C2OCC(CO2)(CO)NC3=NC(=NC(=N3)N4CC4)N5CC5)C", "cid": 51563, "name": "Compound_51563", "mw": 398.47 }, { "smiles": "C1=CC=C(C=C1)CC(C(=O)O)N(C2=CC(=C(C=C2)F)Cl)C(=O)C3=CC=CC=C3", "cid": 51564, "name": "Compound_51564", "mw": 397.83 }, { "smiles": "CC([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H]([C@H]([C@H]2O)N(C)C(=O)CN)OC)O)N)N)N.OS(=O)(=O)O.OS(=O)(=O)O", "cid": 51565, "name": "Compound_51565", "mw": 601.65 }, { "smiles": "CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)C(=NO)C3=CC=CC=C3)N=C1N", "cid": 51567, "name": "Compound_51567", "mw": 358.42 }, { "smiles": "CCCCCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCCCCC.[I-].[I-]", "cid": 51568, "name": "Compound_51568", "mw": 580.34 }, { "smiles": "CC1=CC(=C(C=C1[N+](=O)[O-])C(C)(C)C)O", "cid": 51569, "name": "Compound_51569", "mw": 209.24 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C5C6=C(C=C4)C=C7C=CC8=CC=CC=C8C7=C6C9=CC=CC=C9C5=C32", "cid": 51570, "name": "Compound_51570", "mw": 452.56 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C4=C2C=C5C=CC6=CC7=C(C8=CC=CC=C8C9=CC=CC=C97)C1=C6C5=C4C2=CC=CC=C21", "cid": 51571, "name": "Compound_51571", "mw": 552.68 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=CC5=CC=CC=C5C6=C4C3=C2C7=CC8=C(C=C76)C9=C1C(=CC2=CC=CC=C29)C=CC2=CC3=CC=CC=C3C8=C21", "cid": 51572, "name": "Compound_51572", "mw": 626.76 }, { "smiles": "CCOC(=O)C1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C", "cid": 51574, "name": "Compound_51574", "mw": 332.14 }, { "smiles": "CCN(CC)CCN1C=CC2=CC=CC=C21", "cid": 51575, "name": "Compound_51575", "mw": 216.33 }, { "smiles": "CC1(C(=O)C=C(O1)C(=O)O)C2=CC=CC=C2", "cid": 51576, "name": "Compound_51576", "mw": 218.21 }, { "smiles": "C1C(C(C(C(N1CCO)CO)O)O)O", "cid": 51577, "name": "Compound_51577", "mw": 207.23 }, { "smiles": "C=CC1C[NH+]2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)O)O.[Cl-]", "cid": 51578, "name": "Compound_51578", "mw": 346.86 }, { "smiles": "C=CC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)O)O", "cid": 51579, "name": "Compound_51579", "mw": 310.4 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C4=CC=CC=C4C5=C3[C@H](C(C=C5)O)O", "cid": 51580, "name": "Compound_51580", "mw": 312.37 }, { "smiles": "C1=CC=C2C=C3C4=CC=CC=C4C5=C(C3=CC2=C1)C=C[C@H](C5O)O", "cid": 51581, "name": "Compound_51581", "mw": 312.37 }, { "smiles": "CCOC(=O)CSC1=C(C(=CC(=C1C)C)C)C", "cid": 51582, "name": "Compound_51582", "mw": 252.38 }, { "smiles": "CCC(C(=O)OCC)OC1=C(C(=CC(=C1C)C)C)C", "cid": 51583, "name": "Compound_51583", "mw": 264.36 }, { "smiles": "CCC(C(=O)OCC)SC1=C(C(=CC(=C1C)C)C)C", "cid": 51584, "name": "Compound_51584", "mw": 280.43 }, { "smiles": "CC1=CC(=C(C(=C1C)SCC(=O)O)C)C", "cid": 51585, "name": "Compound_51585", "mw": 224.32 }, { "smiles": "CCC(C(=O)O)OC1=C(C(=CC(=C1C)C)C)C", "cid": 51586, "name": "Compound_51586", "mw": 236.31 }, { "smiles": "CCC(C(=O)O)SC1=C(C(=CC(=C1C)C)C)C", "cid": 51587, "name": "Compound_51587", "mw": 252.38 }, { "smiles": "CC1=CC(=C(C(=C1C)OCCCC(=O)O)C)C", "cid": 51588, "name": "Compound_51588", "mw": 236.31 }, { "smiles": "CC1=CC(=C(C(=C1C)SCCCC(=O)O)C)C", "cid": 51589, "name": "Compound_51589", "mw": 252.38 }, { "smiles": "CN1CC[C@H]2[C@H](C1)CCCC2NC(=O)C3=CC=CC=C3", "cid": 51590, "name": "Compound_51590", "mw": 272.39 }, { "smiles": "CN1CC[C@@H]2[C@@H](C1)CCCC2NC(=O)C3=CC=C(C=C3)Cl", "cid": 51591, "name": "Compound_51591", "mw": 306.84 }, { "smiles": "CN1CC[C@@H]2[C@@H](C1)CCCC2NC(=O)C3=C(C=C(C=C3)Cl)Cl", "cid": 51592, "name": "Compound_51592", "mw": 341.28 }, { "smiles": "CN1CC[C@@H]2[C@@H](C1)CCCC2NC(=O)C3=CC(=C(C=C3)Cl)Cl", "cid": 51593, "name": "Compound_51593", "mw": 341.28 }, { "smiles": "CN1CC[C@H]2[C@H](C1)CCCC2NC(=O)C3=CC=C(C=C3)C(F)(F)F", "cid": 51594, "name": "Compound_51594", "mw": 340.39 }, { "smiles": "CN1CC[C@H]2[C@H](C1)CCCC2NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]", "cid": 51595, "name": "Compound_51595", "mw": 317.39 }, { "smiles": "CN1CC[C@@H]2[C@@H](C1)CCCC2NC(=O)C3=CC=C(C=C3)OC", "cid": 51596, "name": "Compound_51596", "mw": 302.42 }, { "smiles": "CC1=CC=C(C=C1)C(=O)NC2CCC[C@H]3[C@H]2CCN(C3)C", "cid": 51597, "name": "Compound_51597", "mw": 286.42 }, { "smiles": "CN1CC[C@H]2[C@H](C1)CCCC2NC(=O)C3=CC(=CC=C3)Cl", "cid": 51598, "name": "Compound_51598", "mw": 306.84 }, { "smiles": "CN1CC[C@@H]2[C@@H](C1)CCCC2NC(=O)C3=CC=C(C=C3)F", "cid": 51599, "name": "Compound_51599", "mw": 290.38 }, { "smiles": "C=1=C=C=C=C1", "cid": 51602, "name": "Compound_51602", "mw": 60.05 }, { "smiles": "C1=CC=C(C(=C1)C2=NOC3=C2C=CC(=C3Br)OCC(=O)O)F", "cid": 51603, "name": "Compound_51603", "mw": 366.14 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6=C(O6)C(C5O)O)C=C2", "cid": 51604, "name": "Compound_51604", "mw": 300.31 }, { "smiles": "CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2", "cid": 51605, "name": "Compound_51605", "mw": 301.34 }, { "smiles": "C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC)[O-]", "cid": 51607, "name": "Compound_51607", "mw": 371.43 }, { "smiles": "CC1(C2=C(C=C(C=C2)O)C(C[NH2+]1)O)C.[Cl-]", "cid": 51608, "name": "Compound_51608", "mw": 229.71 }, { "smiles": "CC1(C2=C(C=C(C=C2)O)C(CN1)O)C", "cid": 51609, "name": "Compound_51609", "mw": 193.25 }, { "smiles": "COC1=C(C=C(C=C1)C2C3=C(C=C(C=C3)O)C(C[NH2+]2)O)OC.[Cl-]", "cid": 51610, "name": "Compound_51610", "mw": 337.8 }, { "smiles": "COC1=C(C=C(C=C1)C2C3=C(C=C(C=C3)O)C(CN2)O)OC", "cid": 51611, "name": "Compound_51611", "mw": 301.34 }, { "smiles": "COC1=CC=C(C=C1)C2C3=C(C=C(C=C3)O)C(C[NH2+]2)O.[Cl-]", "cid": 51612, "name": "Compound_51612", "mw": 307.78 }, { "smiles": "COC1=CC=C(C=C1)C2C3=C(C=C(C=C3)O)C(CN2)O", "cid": 51613, "name": "Compound_51613", "mw": 271.32 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C2C3=C(C=C(C=C3)O)C(C[NH2+]2)O.[Cl-]", "cid": 51614, "name": "Compound_51614", "mw": 367.83 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C2C3=C(C=C(C=C3)O)C(CN2)O", "cid": 51615, "name": "Compound_51615", "mw": 331.37 }, { "smiles": "CN1C2=CC=CC=C2C(C3=CC=CC=C31)C4=C(C5=CC=CC=C5C=C4)O", "cid": 51616, "name": "Compound_51616", "mw": 337.42 }, { "smiles": "CC(=NOC(=O)N(C)SN(C(C)(C)C)P1(=S)OCC(CO1)(C)C)SC", "cid": 51617, "name": "Compound_51617", "mw": 429.57 }, { "smiles": "C=C(CNCC1=CC=CC=C1)Br", "cid": 51618, "name": "Compound_51618", "mw": 226.12 }, { "smiles": "C[C@H]1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=NC6(CCN(CC6)CC(C)C)N=C25)O)C", "cid": 51619, "name": "Compound_51619", "mw": 847.02 }, { "smiles": "C1=CC=C(C=C1)C2OC(P(=O)(C(O2)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5", "cid": 51620, "name": "Compound_51620", "mw": 426.45 }, { "smiles": "CCC(C)C1(C(O1)C(=O)OC)C", "cid": 51621, "name": "Compound_51621", "mw": 172.22 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)[N+](=O)[O-]", "cid": 51622, "name": "Compound_51622", "mw": 268.27 }, { "smiles": "CN(C)C1CCC2=CC=CC=C2C(C1)OC3=CC=C(C=C3)[N+](=O)[O-]", "cid": 51624, "name": "Compound_51624", "mw": 326.4 }, { "smiles": "C1=C(SC(=N1)N2C(C(NC2=O)O)O)[N+](=O)[O-]", "cid": 51625, "name": "Compound_51625", "mw": 246.2 }, { "smiles": "C1C(N(C(=O)N1)C2=NC=C(S2)[N+](=O)[O-])O", "cid": 51626, "name": "Compound_51626", "mw": 230.2 }, { "smiles": "CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)COC(=O)CC", "cid": 51627, "name": "Compound_51627", "mw": 488.62 }, { "smiles": "COC1=CC=C(C=C1)C(=O)NCCN2CCN3CC4=C(CC3C2)C5=CC=CC=C5N4", "cid": 51628, "name": "Compound_51628", "mw": 404.51 }, { "smiles": "C1CN2CC3=C(CC2CN1CCNC(=O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5N3", "cid": 51629, "name": "Compound_51629", "mw": 408.93 }, { "smiles": "CC1=CC=C(C=C1)C(=O)NCCN2CCN3CC4=C(CC3C2)C5=CC=CC=C5N4", "cid": 51630, "name": "Compound_51630", "mw": 388.52 }, { "smiles": "C1CN2CC3=C(CC2CN1CCNC(=O)C4=CC=CC=C4)C5=CC=CC=C5N3", "cid": 51631, "name": "Compound_51631", "mw": 374.49 }, { "smiles": "CS(=O)(=O)C1=CC=C(C=C1)C(=O)NCCN2CCN3CC4=C(CC3C2)C5=CC=CC=C5N4", "cid": 51632, "name": "Compound_51632", "mw": 452.58 }, { "smiles": "C1CN2CC3=C(CC2CN1CCNC(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N3", "cid": 51633, "name": "Compound_51633", "mw": 392.48 }, { "smiles": "CCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O", "cid": 51634, "name": "Compound_51634", "mw": 219.28 }, { "smiles": "C[NH+](C)CC1CCC2=C(C1=O)C=CC(=C2)OC.[Cl-]", "cid": 51635, "name": "Compound_51635", "mw": 269.77 }, { "smiles": "CN(C)CC1CCC2=C(C1=O)C=CC(=C2)OC", "cid": 51636, "name": "Compound_51636", "mw": 233.31 }, { "smiles": "CC(CN(C)C(=CC1=CC2=CC=CC=C2C=C1)C(=O)NN)C3=CC=CC=C3", "cid": 51659, "name": "Compound_51659", "mw": 359.47 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCCNC(=O)C3=CC=NC=C3", "cid": 51662, "name": "Compound_51662", "mw": 279.34 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCCNC(=O)C3=CC(=CC=C3)[N+](=O)[O-]", "cid": 51663, "name": "Compound_51663", "mw": 323.35 }, { "smiles": "COC1=CC2=C(C=C1)NC=C2CCCNC(=O)C3=CC=NC=C3", "cid": 51664, "name": "Compound_51664", "mw": 309.37 }, { "smiles": "CC1=C(C(=CC=C1)OCC(CNC(C)(C)C)O)[N+](=O)[O-]", "cid": 51665, "name": "Compound_51665", "mw": 282.34 }, { "smiles": "CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)CCC=C3", "cid": 51666, "name": "Compound_51666", "mw": 258.36 }, { "smiles": "CCOC(=O)C1=CC2=C(C=C(C=C2)N)OC1=O", "cid": 51668, "name": "Compound_51668", "mw": 233.22 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1)CCCC3CCNCC3C=C", "cid": 51669, "name": "Compound_51669", "mw": 310.44 }, { "smiles": "CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)C(C)(C)N.Cl.Cl.Cl", "cid": 51670, "name": "Compound_51670", "mw": 522.93 }, { "smiles": "CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)C(C)(C)N", "cid": 51671, "name": "Compound_51671", "mw": 413.55 }, { "smiles": "CCCCCCCOP(=O)(C)SCSCC(=O)OC", "cid": 51672, "name": "Compound_51672", "mw": 328.44 }, { "smiles": "CCCCCOP(=O)(C)SCSCC(=O)OC", "cid": 51673, "name": "Compound_51673", "mw": 300.38 }, { "smiles": "CCCCCCOP(=O)(C)SCSCC(=O)OC", "cid": 51674, "name": "Compound_51674", "mw": 314.41 }, { "smiles": "CCCCCCCCOP(=O)(C)SCSCC(=O)OC", "cid": 51675, "name": "Compound_51675", "mw": 342.46 }, { "smiles": "B1(OCP(CO1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 51676, "name": "Compound_51676", "mw": 256.05 }, { "smiles": "CC(=O)NC1=C(C=C(C=C1)C2=CC(=C(C=C2)N)Cl)Cl", "cid": 51677, "name": "Compound_51677", "mw": 295.17 }, { "smiles": "CC1=CC(=C(C=C1O)C(C)C)OCCNC", "cid": 51678, "name": "Compound_51678", "mw": 223.32 }, { "smiles": "CC(C)OC(=O)NCN(C)N=O", "cid": 51679, "name": "Compound_51679", "mw": 175.19 }, { "smiles": "COC(=O)NC1=CC=CC2=NC3=CC=CC=C3C(=C21)NC4=CC=C(C=C4)NS(=O)(=O)C", "cid": 51680, "name": "Compound_51680", "mw": 436.49 }, { "smiles": "CC(C)OC1=C(OC2=C(C1=O)C=C(C=C2)C(=O)O)C3=CC=C(C=C3)OC", "cid": 51682, "name": "Compound_51682", "mw": 354.36 }, { "smiles": "C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O", "cid": 51683, "name": "Compound_51683", "mw": 173.21 }, { "smiles": "C1=CC=C(C(=C1)C(=O)C2=CC3=C(C=C2)NC(=O)O3)Cl", "cid": 51684, "name": "Compound_51684", "mw": 273.67 }, { "smiles": "CCOC(=O)C1=C(NC(=C(C1C2=CC=CC3=NON=C32)C(=O)OCC)C)C", "cid": 51701, "name": "Compound_51701", "mw": 371.39 }, { "smiles": "CC[NH+]1CCC(=CC1)C2=CNC3=CC=CC=C32.[Cl-]", "cid": 51702, "name": "Compound_51702", "mw": 262.78 }, { "smiles": "CCN1CCC(=CC1)C2=CNC3=CC=CC=C32", "cid": 51703, "name": "Compound_51703", "mw": 226.32 }, { "smiles": "CC[NH+]1CCC(=CC1)C2=CNC3=C2C=C(C=C3)Cl.[Cl-]", "cid": 51704, "name": "Compound_51704", "mw": 297.23 }, { "smiles": "CCN1CCC(=CC1)C2=CNC3=C2C=C(C=C3)Cl", "cid": 51705, "name": "Compound_51705", "mw": 260.77 }, { "smiles": "C1CC1C[NH+]2CCC(=CC2)N3C=CC4=C3C=CC(=C4)Cl.[Cl-]", "cid": 51706, "name": "Compound_51706", "mw": 323.27 }, { "smiles": "C1CC1CN2CCC(=CC2)N3C=CC4=C3C=CC(=C4)Cl", "cid": 51707, "name": "Compound_51707", "mw": 286.81 }, { "smiles": "CC1=CC=CC=C1N2C=CN(C=C2)CCC3=NN=C4N3CCCC4", "cid": 51708, "name": "Compound_51708", "mw": 321.43 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CN3C=CN=C3", "cid": 51709, "name": "Compound_51709", "mw": 262.31 }, { "smiles": "CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC4=C(C=C3)OCO4", "cid": 51710, "name": "Compound_51710", "mw": 399.48 }, { "smiles": "CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C.OS(=O)(=O)O", "cid": 51711, "name": "Compound_51711", "mw": 367.47 }, { "smiles": "CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C", "cid": 51712, "name": "Compound_51712", "mw": 269.39 }, { "smiles": "C[C@@H]1CCC[C@@H](N1CCN=C(N)N)C", "cid": 51714, "name": "Compound_51714", "mw": 198.31 }, { "smiles": "C[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)NC2=CC=C(C=C2)C(=O)O)O)O)O", "cid": 51716, "name": "Compound_51716", "mw": 283.28 }, { "smiles": "C1=CC(=C(C(=C1)Cl)NC2=CSC=C2CC(=O)O)Cl", "cid": 51717, "name": "Compound_51717", "mw": 302.18 }, { "smiles": "C[C@@H]([C@@H](C1=CC=CC=C1)O)NCCC(=O)C2CCCCC2.Cl", "cid": 51718, "name": "Compound_51718", "mw": 325.88 }, { "smiles": "C[C@@H]([C@@H](C1=CC=CC=C1)O)NCCC(=O)C2CCCCC2", "cid": 51719, "name": "Compound_51719", "mw": 289.42 }, { "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)C3=C(C(=C(C=C3O2)Cl)Cl)Cl", "cid": 51720, "name": "Compound_51720", "mw": 374.86 }, { "smiles": "CCOC(=O)CN1C2=C(C=C(C=C2C(C1=O)(C3=CC=CC=C3)C4=CC=CC=C4)C)C", "cid": 51721, "name": "Compound_51721", "mw": 399.49 }, { "smiles": "C1=CC=C(C=C1)C2(C3=C(C=CC(=C3)Cl)N(C2=O)CC(=O)O)C4=CC=CC=C4", "cid": 51722, "name": "Compound_51722", "mw": 377.83 }, { "smiles": "CC1=CC2=C(C=C1)N(C(=O)C2(C3=CC=CC=C3)C4=CC=CC=C4)CC(=O)O", "cid": 51723, "name": "Compound_51723", "mw": 357.41 }, { "smiles": "COC1=CC2=C(C=C1)N(C(=O)C2(C3=CC=CC=C3)C4=CC=CC=C4)CC(=O)NO", "cid": 51724, "name": "Compound_51724", "mw": 388.42 }, { "smiles": "CCOC(=O)COC1=C(C=C(C=C1)C)C(=O)C2=CC=CC=C2", "cid": 51725, "name": "Compound_51725", "mw": 298.34 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(=CC(C)C)C", "cid": 51726, "name": "Compound_51726", "mw": 238.29 }, { "smiles": "C1=CC(=CC=C1C(=O)O)[NH3+].OP(=O)(O)[O-]", "cid": 51727, "name": "Compound_51727", "mw": 235.13 }, { "smiles": "CCOC(=O)C1=C(C2=C(N1)C3=C(C=C2)NC(=C3C[N+](C)(C)C)C(=O)OCC)C[N+](C)(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]", "cid": 51728, "name": "Compound_51728", "mw": 666.77 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 51730, "name": "Compound_51730", "mw": 398.98 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCCC2", "cid": 51731, "name": "Compound_51731", "mw": 362.51 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+](C)C.[Cl-]", "cid": 51732, "name": "Compound_51732", "mw": 344.88 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)OCCN(C)C", "cid": 51733, "name": "Compound_51733", "mw": 308.42 }, { "smiles": "C1CCC(CC1)NC(=O)C(=O)NC2=NN=C(S2)S(=O)(=O)N", "cid": 51735, "name": "Compound_51735", "mw": 333.4 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)CCNCCC2=CC(=C(C(=C2)OC)OC)OC.COC1=CC(=CC(=C1OC)OC)CCNCCC2=CC(=C(C(=C2)OC)OC)OC.Cl[Mn](Cl)(Cl)Cl", "cid": 51736, "name": "Compound_51736", "mw": 1007.73 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)CCNCCC2=CC(=C(C(=C2)OC)OC)OC", "cid": 51737, "name": "Compound_51737", "mw": 405.49 }, { "smiles": "C1CC2=C(C=C1)C=CC3=C2C4=CC=CC=C4C=C3", "cid": 51739, "name": "Compound_51739", "mw": 230.31 }, { "smiles": "CC(=O)NCC(C)(C)SC1=NC(=O)CN1C(=O)C", "cid": 51740, "name": "Compound_51740", "mw": 271.34 }, { "smiles": "C1=CC(=CC(=C1)N(CCCl)CCCl)C(C(=O)O)N", "cid": 51741, "name": "Compound_51741", "mw": 291.18 }, { "smiles": "C1=CC(=C(C(=C1)Cl)COC(C2=C(C=C(C=C2)Cl)Cl)C(=O)O)Cl", "cid": 51742, "name": "Compound_51742", "mw": 380.05 }, { "smiles": "CC(=O)C(C1=CC=CC=C1)(C(=O)OC(CN(C)C)C2=CC=CC=C2)O", "cid": 51743, "name": "Compound_51743", "mw": 341.41 }, { "smiles": "COC(=O)CCC=C=CC[C@H]1[C@@H]([C@H](CC1=O)O)C=C[C@H](COC2=CC=CC=C2)O", "cid": 51744, "name": "Compound_51744", "mw": 400.47 }, { "smiles": "CC1=CC(=C(C=C1)CC2=C(C(=CC(=C2)Cl)O)Cl)C", "cid": 51745, "name": "Compound_51745", "mw": 281.18 }, { "smiles": "C1C2=CC=CC=C2C(C3=CC=CC=C3S1)SC(=[NH2+])N.[Cl-]", "cid": 51748, "name": "Compound_51748", "mw": 322.89 }, { "smiles": "C1C2=CC=CC=C2C(C3=CC=CC=C3S1)SC(=N)N", "cid": 51749, "name": "Compound_51749", "mw": 286.43 }, { "smiles": "C[NH+](C)CCCOC(=O)C1=CC=CC=C1CSC2=CC=C(C=C2)[NH3+].[Cl-].[Cl-]", "cid": 51750, "name": "Compound_51750", "mw": 417.4 }, { "smiles": "CN(C)CCCOC(=O)C1=CC=CC=C1CSC2=CC=C(C=C2)N", "cid": 51751, "name": "Compound_51751", "mw": 344.48 }, { "smiles": "C[NH+](C)CCSC1C2=CC=CC=C2CSC3=CC=CC=C13.[Cl-]", "cid": 51752, "name": "Compound_51752", "mw": 351.97 }, { "smiles": "CN(C)CCSC1C2=CC=CC=C2CSC3=CC=CC=C13", "cid": 51753, "name": "Compound_51753", "mw": 315.51 }, { "smiles": "C1=CC=C(C=C1)SC2=CC=C(C=C2)COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl.[N+](=O)(O)[O-]", "cid": 51754, "name": "Compound_51754", "mw": 518.42 }, { "smiles": "C1=CC=C(C=C1)SC2=CC=C(C=C2)COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl", "cid": 51755, "name": "Compound_51755", "mw": 455.41 }, { "smiles": "COC1=C(C=C2C(=C1)CC[NH+]=C2CC3=CC(=C(C=C3I)OC)OC)OC.[Cl-]", "cid": 51756, "name": "Compound_51756", "mw": 503.76 }, { "smiles": "COC1=C(C=C2C(=C1)CCN=C2CC3=CC(=C(C=C3I)OC)OC)OC", "cid": 51757, "name": "Compound_51757", "mw": 467.3 }, { "smiles": "CC1CCCCS1", "cid": 51758, "name": "Compound_51758", "mw": 116.23 }, { "smiles": "CCC(=O)O[C@@]1([C@@H](CC2[C@@]1(C[C@@H]([C@]3(C2C[C@@H](C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SC", "cid": 51759, "name": "Compound_51759", "mw": 482.59 }, { "smiles": "CC(C)N(CCSP(=O)(C)O)C(C)C", "cid": 51760, "name": "Compound_51760", "mw": 239.32 }, { "smiles": "COC1=CC=CC=C1O.C=O", "cid": 51761, "name": "Compound_51761", "mw": 154.16 }, { "smiles": "CCC(CC)N(C1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-])[N+](=O)[O-]", "cid": 51762, "name": "Compound_51762", "mw": 326.31 }, { "smiles": "C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl.Cl", "cid": 51763, "name": "Compound_51763", "mw": 281.57 }, { "smiles": "CCN1CCC[C@@H]1CNC(=O)C2=C(C(=CC(=C2OC)Br)Br)OC", "cid": 51764, "name": "Compound_51764", "mw": 450.17 }, { "smiles": "CC[NH+]1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2OC)Br)Br)OC.[Cl-]", "cid": 51765, "name": "Compound_51765", "mw": 486.63 }, { "smiles": "CCN1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2OC)Br)Br)OC", "cid": 51766, "name": "Compound_51766", "mw": 450.17 }, { "smiles": "CC[NH+]1CCC[C@@H]1CNC(=O)C2=C(C=CC(=C2OC)Br)OC.[Cl-]", "cid": 51767, "name": "Compound_51767", "mw": 407.74 }, { "smiles": "CCN1CCC[C@@H]1CNC(=O)C2=C(C=CC(=C2OC)Br)OC", "cid": 51768, "name": "Compound_51768", "mw": 371.28 }, { "smiles": "CS(=O)(=O)[O-].C1C(C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl)[NH3+]", "cid": 51769, "name": "Compound_51769", "mw": 373.88 }, { "smiles": "CC(=O)OCCC(=O)OCC[N+](C)(C)C.[I-]", "cid": 51771, "name": "Compound_51771", "mw": 345.18 }, { "smiles": "CC(CC(=O)OCC[N+](C)(C)C)OC(=O)C.[I-]", "cid": 51773, "name": "Compound_51773", "mw": 359.2 }, { "smiles": "CCCCCC(=O)OC(C)C(=O)OCC[N+](C)(C)C.[I-]", "cid": 51775, "name": "Compound_51775", "mw": 401.28 }, { "smiles": "CCCCCCC(=O)OC(C)C(=O)OCC[NH3+].[I-]", "cid": 51777, "name": "Compound_51777", "mw": 373.23 }, { "smiles": "CCCCCCC(=O)OC(C)C(=O)OCCN", "cid": 51778, "name": "Compound_51778", "mw": 245.32 }, { "smiles": "CCCCCCCC(=O)OC(C)C(=O)OCC[N+](C)(C)C.[I-]", "cid": 51779, "name": "Compound_51779", "mw": 429.34 }, { "smiles": "C[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC.OP(=O)(O)[O-]", "cid": 51783, "name": "Compound_51783", "mw": 453.43 }, { "smiles": "C1C([C@@H](C(C1O)CC=CCC=CC(=O)O)C=C[C@H](COC2=CC(=CC=C2)Cl)O)O", "cid": 51784, "name": "Compound_51784", "mw": 422.91 }, { "smiles": "CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5=CC(CCC35C=O)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O", "cid": 51792, "name": "Compound_51792", "mw": 560.64 }, { "smiles": "CCCC(=O)OC(=C(Cl)Cl)P(=O)(OC)OC", "cid": 51793, "name": "Compound_51793", "mw": 291.07 }, { "smiles": "CC1=NC=C(N1CCOP(=O)(O)O)[N+](=O)[O-]", "cid": 51794, "name": "Compound_51794", "mw": 251.13 }, { "smiles": "CC1=CC(=C(C(=C1)C)C2=C(C3=CC=CC=C3O2)C(=O)C4=CC=C(C=C4)OC)C", "cid": 51795, "name": "Compound_51795", "mw": 370.45 }, { "smiles": "CC1=CC(=C(C(=C1)C)C2=CC3=C(C=CC=C3O2)C(=O)C4=CC=C(C=C4)O)C", "cid": 51796, "name": "Compound_51796", "mw": 356.42 }, { "smiles": "CC1=CC(=C(C(=C1)C)C2=C(C3=CC=CC=C3O2)C(=O)C4=CC=C(C=C4)O)C", "cid": 51797, "name": "Compound_51797", "mw": 356.42 }, { "smiles": "CC1=CC(=C(C(=C1)C)C2=C(C3=CC=CC=C3O2)C(=O)C4=CC(=C(C(=C4)I)O)I)C", "cid": 51798, "name": "Compound_51798", "mw": 608.21 }, { "smiles": "CC1=CC(=C(C(=C1)C)C2=C(C3=CC=CC=C3O2)C(=O)C4=CC(=C(C(=C4)Br)O)Br)C", "cid": 51799, "name": "Compound_51799", "mw": 514.21 }, { "smiles": "CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O", "cid": 51800, "name": "Compound_51800", "mw": 554.59 }, { "smiles": "CCCC(CCC)(C#CC[NH+](CCCl)CCCl)O.[Cl-]", "cid": 51801, "name": "Compound_51801", "mw": 330.73 }, { "smiles": "CCCC(CCC)(C#CCN(CCCl)CCCl)O", "cid": 51802, "name": "Compound_51802", "mw": 294.27 }, { "smiles": "COC1=CC=C(C=C1)C(=O)[O-].COC1=CC=C(C=C1)C(=O)[O-].[Cu+2]", "cid": 51803, "name": "Compound_51803", "mw": 365.83 }, { "smiles": "CCCCN(C1CCC(=O)O1)N=O", "cid": 51804, "name": "Compound_51804", "mw": 186.21 }, { "smiles": "CCCCC(CC)CC", "cid": 51806, "name": "Compound_51806", "mw": 128.26 }, { "smiles": "CCCN(CCC)C(=O)C(CCC(=O)OCCCOC(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C)NC(=O)C4=CC=CC=C4", "cid": 51807, "name": "Compound_51807", "mw": 732.27 }, { "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Zn+2]", "cid": 51808, "name": "Compound_51808", "mw": 399.58 }, { "smiles": "CCCN(CCC)C(=O)C(CCC(=O)N1CC[NH+](CC1)CCOC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C)NC(=O)C5=CC=CC=C5.C(=O)(C(=O)[O-])O", "cid": 51809, "name": "Compound_51809", "mw": 876.4 }, { "smiles": "CCCN(CCC)C(=O)C(CCC(=O)N1CCN(CC1)CCOC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C)NC(=O)C5=CC=CC=C5", "cid": 51810, "name": "Compound_51810", "mw": 786.37 }, { "smiles": "CCCN(CCC)C(=O)C(CCC(=O)NCCCOC(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C)NC(=O)C4=CC=CC=C4", "cid": 51811, "name": "Compound_51811", "mw": 731.29 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCCCN4CCN(CC4)CCO.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O", "cid": 51812, "name": "Compound_51812", "mw": 708.12 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCCCN4CCN(CC4)CCO", "cid": 51813, "name": "Compound_51813", "mw": 528.05 }, { "smiles": "CCCOC1=NC(=C2C(=N1)N(C=N2)C3CCCCC3)N", "cid": 51814, "name": "Compound_51814", "mw": 275.36 }, { "smiles": "C1CCN(CC1)C=C(C#N)C#N", "cid": 51815, "name": "Compound_51815", "mw": 161.21 }, { "smiles": "C1CCN(C1)C=C(C#N)C#N", "cid": 51816, "name": "Compound_51816", "mw": 147.18 }, { "smiles": "CCCCCCC#CC#N", "cid": 51817, "name": "Compound_51817", "mw": 135.21 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4N=C32)CO", "cid": 51818, "name": "Compound_51818", "mw": 259.31 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl", "cid": 51821, "name": "Compound_51821", "mw": 291.99 }, { "smiles": "C1=CC(=C(C(=C1)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl", "cid": 51822, "name": "Compound_51822", "mw": 326.44 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)NC3=C4C(=C(C=C3)NC5=CC=C(C=C5)OC6=CC=CC=C6)C(=O)C7=CC=CC=C7C4=O", "cid": 51823, "name": "Compound_51823", "mw": 574.64 }, { "smiles": "C1C2CC3(CC1CC(C2)(C3)Cl)C(=O)CO", "cid": 51824, "name": "Compound_51824", "mw": 228.72 }, { "smiles": "C1C2CC3(CC1CC(C2)(C3)Br)C(=O)CO", "cid": 51825, "name": "Compound_51825", "mw": 273.17 }, { "smiles": "C1C2CC3(CC1CC(C2)(C3)I)C(=O)CO", "cid": 51826, "name": "Compound_51826", "mw": 320.17 }, { "smiles": "C1C2CC3(CC1CC(C2)(C3)C(=O)CO)C4=CC=CC=C4", "cid": 51827, "name": "Compound_51827", "mw": 270.37 }, { "smiles": "CCOCC(=O)C12CC3CC(C1)CC(C3)(C2)Br", "cid": 51828, "name": "Compound_51828", "mw": 301.22 }, { "smiles": "CC1=CC(=CC=C1)OC(=O)C23CC4CC(C2)CC(C4)C3", "cid": 51830, "name": "Compound_51830", "mw": 270.37 }, { "smiles": "CCCCCCCCC(C)C1=CC=C(C=C1)S(=O)(=O)O", "cid": 51832, "name": "Compound_51832", "mw": 298.45 }, { "smiles": "CCCCCC(CCCC)C1=CC=C(C=C1)S(=O)(=O)O", "cid": 51834, "name": "Compound_51834", "mw": 298.45 }, { "smiles": "CC(=O)N1C2=C(C=CC(=C2)Br)OC1=O", "cid": 51835, "name": "Compound_51835", "mw": 256.06 }, { "smiles": "C1CCN(CC1)C(C2=CC=CC=C2)N3C4=C(C=CC(=C4)Cl)OC3=O", "cid": 51836, "name": "Compound_51836", "mw": 342.83 }, { "smiles": "CCCC[NH+](CCCC)C(C1=CC=CC=C1)C(=O)OCC.[Cl-]", "cid": 51837, "name": "Compound_51837", "mw": 327.9 }, { "smiles": "CCCCN(CCCC)C(C1=CC=CC=C1)C(=O)OCC", "cid": 51838, "name": "Compound_51838", "mw": 291.44 }, { "smiles": "CCCC[NH+](CCCC)C(C1=CC=CC=C1)C(=O)O.[Cl-]", "cid": 51839, "name": "Compound_51839", "mw": 299.84 }, { "smiles": "CCCCN(CCCC)C(C1=CC=CC=C1)C(=O)O", "cid": 51840, "name": "Compound_51840", "mw": 263.38 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)S(=O)CC(=O)O", "cid": 51841, "name": "Compound_51841", "mw": 253.11 }, { "smiles": "CC[NH+](CC)CCOC(C1=CC=CC=C1)C(=O)OCC.[Cl-]", "cid": 51842, "name": "Compound_51842", "mw": 315.84 }, { "smiles": "CCN(CC)CCOC(C1=CC=CC=C1)C(=O)OCC", "cid": 51843, "name": "Compound_51843", "mw": 279.38 }, { "smiles": "C1=C(C=C(C=C1I)I)C(C(=O)O)OC2=CC(=C(C(=C2)I)O)I.C(CO)NCCO", "cid": 51845, "name": "Compound_51845", "mw": 852.97 }, { "smiles": "C1=C(C=C(C=C1I)I)C(C(=O)O)OC2=CC(=C(C(=C2)I)O)I", "cid": 51846, "name": "Compound_51846", "mw": 747.83 }, { "smiles": "CC[NH+](CC)CCCCCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 51847, "name": "Compound_51847", "mw": 389.97 }, { "smiles": "CCN(CC)CCCCCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 51848, "name": "Compound_51848", "mw": 353.51 }, { "smiles": "C1=CC=C(C=C1)CC(=[NH2+])SCC(=O)O.[Cl-]", "cid": 51849, "name": "Compound_51849", "mw": 245.73 }, { "smiles": "C1=CC=C(C=C1)CC(=N)SCC(=O)O", "cid": 51850, "name": "Compound_51850", "mw": 209.27 }, { "smiles": "CC1=CC=CC2=C(C3=CC=CC=C3N=C12)NC4=CC=C(C=C4)CC(=O)O.CC1=CC=CC2=C(C3=CC=CC=C3N=C12)NC4=CC=C(C=C4)CC(=O)O.O", "cid": 51851, "name": "Compound_51851", "mw": 702.81 }, { "smiles": "CC1=CC=CC2=C(C3=CC=CC=C3N=C12)NC4=CC=C(C=C4)CC(=O)O", "cid": 51852, "name": "Compound_51852", "mw": 342.4 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCC(=O)NN", "cid": 51853, "name": "Compound_51853", "mw": 275.27 }, { "smiles": "C1=CC=C(C=C1)OCC(=O)OCC(=O)C2=CC=C(C=C2)Br", "cid": 51854, "name": "Compound_51854", "mw": 349.18 }, { "smiles": "CC1=[NH+]C=C(C(=C1O)CSC(=O)C)CSC(=O)C.[Br-]", "cid": 51855, "name": "Compound_51855", "mw": 366.3 }, { "smiles": "CC1=NC=C(C(=C1O)CSC(=O)C)CSC(=O)C", "cid": 51856, "name": "Compound_51856", "mw": 285.39 }, { "smiles": "CC(C)CCC(C)NC(=O)CC(=O)C", "cid": 51857, "name": "Compound_51857", "mw": 199.29 }, { "smiles": "CC(=O)COC1=CC=C(C2=CC=CC=C21)C(=O)CCl", "cid": 51858, "name": "Compound_51858", "mw": 276.72 }, { "smiles": "CC(=O)C1=CC=C(C2=CC=CC=C21)OCC(CO)O", "cid": 51859, "name": "Compound_51859", "mw": 260.29 }, { "smiles": "CCOCC(=O)C1=CC=C(C2=CC=CC=C21)OCC(C)O", "cid": 51860, "name": "Compound_51860", "mw": 288.34 }, { "smiles": "CC(CCOC1=CC=C(C2=CC=CC=C21)C(=O)C)O", "cid": 51861, "name": "Compound_51861", "mw": 258.32 }, { "smiles": "CC(=O)C1=CC=C(C2=CC=CC=C21)OCC#CCO", "cid": 51862, "name": "Compound_51862", "mw": 254.28 }, { "smiles": "CC(COC1=CC=C(C2=CC=CC=C21)C(=O)CO)O", "cid": 51863, "name": "Compound_51863", "mw": 260.29 }, { "smiles": "CCC(=O)COC1=CC=C(C2=CC=CC=C21)C(=O)COC", "cid": 51864, "name": "Compound_51864", "mw": 286.33 }, { "smiles": "CCC(=O)COC1=CC=C(C2=CC=CC=C21)C(=O)C", "cid": 51865, "name": "Compound_51865", "mw": 256.3 }, { "smiles": "CC1=C(C=C(C=C1)NC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3", "cid": 51867, "name": "Compound_51867", "mw": 390.44 }, { "smiles": "CCCCCCCCCCCCSC(=O)NC=CNC(=O)SCCCCCCCCCCCC", "cid": 51869, "name": "Compound_51869", "mw": 514.89 }, { "smiles": "CC1=CC=CC=C1SC(=O)NC=CNC(=O)SC2=CC=CC=C2C", "cid": 51871, "name": "Compound_51871", "mw": 358.49 }, { "smiles": "C1=CC(=CC=C1COC(=O)NC=CNC(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 51874, "name": "Compound_51874", "mw": 416.35 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OC(=O)NC=CNC(=O)OC2=CC(=C(C=C2Cl)Cl)Cl", "cid": 51877, "name": "Compound_51877", "mw": 504.97 }, { "smiles": "C1=C(C=C(C(=C1I)OC(=O)NC=CNC(=O)OC2=C(C=C(C=C2I)I)I)I)I", "cid": 51878, "name": "Compound_51878", "mw": 1053.67 }, { "smiles": "C(=CNC(=O)OC(=O)C(Cl)(Cl)Cl)NC(=O)OC(=O)C(Cl)(Cl)Cl", "cid": 51883, "name": "Compound_51883", "mw": 436.85 }, { "smiles": "CCCCCCCCCCCCOC(=O)NC=CNC(=O)OCCCCCCCCCCCC", "cid": 51884, "name": "Compound_51884", "mw": 482.75 }, { "smiles": "C#CCOC(=O)NC=CNC(=O)OCC#C", "cid": 51885, "name": "Compound_51885", "mw": 222.2 }, { "smiles": "CC(C(=O)O)OC(=O)NC1=CC=CC=C1", "cid": 51886, "name": "Compound_51886", "mw": 209.2 }, { "smiles": "CC[NH+](CC)CCOC(=O)NC1=CC(=CC=C1)Cl.[Cl-]", "cid": 51888, "name": "Compound_51888", "mw": 307.22 }, { "smiles": "CCN(CC)CCOC(=O)NC1=CC(=CC=C1)Cl", "cid": 51889, "name": "Compound_51889", "mw": 270.76 }, { "smiles": "C1=CC(=CC=C1NC(=O)ON=C(C(Cl)(Cl)Cl)N)Cl", "cid": 51891, "name": "Compound_51891", "mw": 330.99 }, { "smiles": "CCCC[NH+](CCCC)CC(COC(=O)NC1=CC=CC=C1)O.[Cl-]", "cid": 51892, "name": "Compound_51892", "mw": 358.91 }, { "smiles": "CCCCN(CCCC)CC(COC(=O)NC1=CC=CC=C1)O", "cid": 51893, "name": "Compound_51893", "mw": 322.45 }, { "smiles": "C1=CC(=C(C=C1Cl)NC(=O)OCCS)Cl", "cid": 51894, "name": "Compound_51894", "mw": 266.15 }, { "smiles": "CC(C)C[NH+](CC(C)C)CC(COC(=O)NC1=CC=CC=C1)O.[Cl-]", "cid": 51895, "name": "Compound_51895", "mw": 358.91 }, { "smiles": "CC(C)CN(CC(C)C)CC(COC(=O)NC1=CC=CC=C1)O", "cid": 51896, "name": "Compound_51896", "mw": 322.45 }, { "smiles": "CC1=CC=CC=C1N(C)C(=O)OC(C)C", "cid": 51897, "name": "Compound_51897", "mw": 207.27 }, { "smiles": "CCC[NH+](CCC)CC(COC(=O)NC1=CC=CC=C1)O.[Cl-]", "cid": 51898, "name": "Compound_51898", "mw": 330.86 }, { "smiles": "CCCN(CCC)CC(COC(=O)NC1=CC=CC=C1)O", "cid": 51899, "name": "Compound_51899", "mw": 294.39 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)OC(C)C", "cid": 51903, "name": "Compound_51903", "mw": 223.27 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)ON=C(C(Cl)(Cl)Cl)N", "cid": 51904, "name": "Compound_51904", "mw": 340.59 }, { "smiles": "C=CCOC(=O)NC1=CC(=CC=C1)O", "cid": 51905, "name": "Compound_51905", "mw": 193.2 }, { "smiles": "CC(C)CCOC(=O)NC1=CC(=CC=C1)O", "cid": 51906, "name": "Compound_51906", "mw": 223.27 }, { "smiles": "CC(C)CCN(C1=CC=CC=C1)C(=O)OC(C)C", "cid": 51907, "name": "Compound_51907", "mw": 249.35 }, { "smiles": "COC1=CC=C(C=C1)NC(=O)OCCS", "cid": 51908, "name": "Compound_51908", "mw": 227.28 }, { "smiles": "COC1=CC=C(C=C1)NC(=O)SCCO", "cid": 51909, "name": "Compound_51909", "mw": 227.28 }, { "smiles": "CC1=CC=C(C=C1)NC(=O)OCC#CCSC#N", "cid": 51910, "name": "Compound_51910", "mw": 260.32 }, { "smiles": "CC#CCOC(=O)NC1=CC=C(C=C1)SC#N", "cid": 51911, "name": "Compound_51911", "mw": 246.29 }, { "smiles": "C1CC[NH+](CC1)C(C2=CC=CC=C2)C(=O)N.[Cl-]", "cid": 51916, "name": "Compound_51916", "mw": 254.76 }, { "smiles": "C1CCN(CC1)C(C2=CC=CC=C2)C(=O)N", "cid": 51917, "name": "Compound_51917", "mw": 218.3 }, { "smiles": "CC1=CC=C(C=C1)SCC(=O)N", "cid": 51918, "name": "Compound_51918", "mw": 181.26 }, { "smiles": "C1=CC=C(C=C1)C(=O)ON=C(CC2=CC=C(C=C2)[N+](=O)[O-])N", "cid": 51919, "name": "Compound_51919", "mw": 299.29 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(N(C(=O)N(C2=O)C)C)N", "cid": 51920, "name": "Compound_51920", "mw": 331.33 }, { "smiles": "CC(=O)NC1=C(C=C(C=C1)NC(=O)CCl)NC(=O)CCl", "cid": 51921, "name": "Compound_51921", "mw": 318.16 }, { "smiles": "CC(=O)NC1=C(C=C(C=C1)NC(=O)CI)NC(=O)CI", "cid": 51922, "name": "Compound_51922", "mw": 501.06 }, { "smiles": "C1=CC(=C(C=C1Br)Br)NC(=O)CI", "cid": 51923, "name": "Compound_51923", "mw": 418.85 }, { "smiles": "CNCC(=O)NC1=C(C=CC=C1Cl)Cl", "cid": 51924, "name": "Compound_51924", "mw": 233.1 }, { "smiles": "C1CC(NC1)CC(=O)NC2=C(C=CC=C2Cl)Cl", "cid": 51925, "name": "Compound_51925", "mw": 273.16 }, { "smiles": "C1=C(C=C(C(=C1Cl)NC(=O)CI)Cl)Cl", "cid": 51927, "name": "Compound_51927", "mw": 364.4 }, { "smiles": "CC(C)CCOC(=O)CC1=CC=C(C=C1)[NH3+].[Cl-]", "cid": 51928, "name": "Compound_51928", "mw": 257.76 }, { "smiles": "CC(C)CCOC(=O)CC1=CC=C(C=C1)N", "cid": 51929, "name": "Compound_51929", "mw": 221.3 }, { "smiles": "CCC(CC)OC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", "cid": 51930, "name": "Compound_51930", "mw": 257.76 }, { "smiles": "CCC(CC)OC(=O)C(C1=CC=CC=C1)N", "cid": 51931, "name": "Compound_51931", "mw": 221.3 }, { "smiles": "C1=CC=C2C(=C1)NC(=N2)S(=O)(=O)CC(=O)O", "cid": 51932, "name": "Compound_51932", "mw": 240.24 }, { "smiles": "COC(=O)CSCCCl", "cid": 51933, "name": "Compound_51933", "mw": 168.65 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2OCC(=O)O)Cl", "cid": 51934, "name": "Compound_51934", "mw": 236.65 }, { "smiles": "C[N+](C)(C)C1=CC=C(C=C1)[N+](=O)[O-].[I-]", "cid": 51935, "name": "Compound_51935", "mw": 308.12 }, { "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)C.C1=CC(=CC=C1S(=O)(=O)[O-])Cl", "cid": 51936, "name": "Compound_51936", "mw": 504.22 }, { "smiles": "[B-](F)(F)(F)F.CCCCCCCCCCCCCCCCCC[N+](C)(C)C", "cid": 51937, "name": "Compound_51937", "mw": 399.41 }, { "smiles": "CC[N+](CC)(CCCNC(=O)C(=O)NCCC[N+](CC)(CC)CC1=CC=C(C=C1)Cl)CC2=CC=C(C=C2)Cl.[Cl-].[Cl-]", "cid": 51938, "name": "Compound_51938", "mw": 636.54 }, { "smiles": "C[N+](C)(C)CC=NO.[I-]", "cid": 51940, "name": "Compound_51940", "mw": 244.08 }, { "smiles": "C[N+](C)(C)C.C1=CC=C2C(=C1)N=C(S2)[S-]", "cid": 51942, "name": "Compound_51942", "mw": 240.4 }, { "smiles": "C#CC[N+](CC#C)(CC#C)CC#C.[Br-]", "cid": 51943, "name": "Compound_51943", "mw": 250.14 }, { "smiles": "CC[N+](CC)(CC)C1=CC=C(C=C1)C.[I-]", "cid": 51945, "name": "Compound_51945", "mw": 319.23 }, { "smiles": "C[N+](C)(C)CCNC(=O)C1=CC(=C(C(=C1)OC)OC)OC.[Br-]", "cid": 51947, "name": "Compound_51947", "mw": 377.28 }, { "smiles": "C[N+](C)(C)CCC1OC(OC(O1)CC[N+](C)(C)C)CC[N+](C)(C)C.[Cl-].[Cl-].[Cl-]", "cid": 51949, "name": "Compound_51949", "mw": 454.91 }, { "smiles": "CC1=CC=CC=C1OC2=CC(=C(C=C2)N)OC3=CC=CC=C3C", "cid": 51951, "name": "Compound_51951", "mw": 305.38 }, { "smiles": "CN(CSC1=CC=CC=C1)C2=CC=C(C=C2)CSC3=CC=CC=C3", "cid": 51952, "name": "Compound_51952", "mw": 351.54 }, { "smiles": "CS(=O)(=O)C1=CC=C(C=C1)N=C(C(C2=CC=CC=C2)(C3=CC=CC=C3)Cl)Cl", "cid": 51953, "name": "Compound_51953", "mw": 418.35 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=NC3=CC=C(C=C3)[N+](=O)[O-])Cl)Cl", "cid": 51954, "name": "Compound_51954", "mw": 385.25 }, { "smiles": "CN(C)C1=CC=C(C=C1)C=NCCOC", "cid": 51955, "name": "Compound_51955", "mw": 206.29 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)N=S=O", "cid": 51956, "name": "Compound_51956", "mw": 242.51 }, { "smiles": "COC1=CC(=C(C=C1)C=O)CCl", "cid": 51957, "name": "Compound_51957", "mw": 184.62 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C=NN", "cid": 51959, "name": "Compound_51959", "mw": 178.19 }, { "smiles": "CC(=O)C1=C2C(=CC3=C1C(=C(C=C3)O)O)C=CC=C2O", "cid": 51960, "name": "Compound_51960", "mw": 268.27 }, { "smiles": "CC(COC1=CC=C(C2=CC=CC=C21)C(=O)COC)O", "cid": 51963, "name": "Compound_51963", "mw": 274.32 }, { "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Cu+2]", "cid": 51964, "name": "Compound_51964", "mw": 397.74 }, { "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Mn+2]", "cid": 51965, "name": "Compound_51965", "mw": 389.13 }, { "smiles": "C[Si]1(OCC(O1)CCl)C", "cid": 51966, "name": "Compound_51966", "mw": 166.68 }, { "smiles": "CCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCC.[Cl-].[Cl-]", "cid": 51967, "name": "Compound_51967", "mw": 313.27 }, { "smiles": "C1=CC=C(C=C1)[N+](=CC2=C(C=C(C=C2)Cl)[N+](=O)[O-])[O-]", "cid": 51969, "name": "Compound_51969", "mw": 276.68 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])NCSC2=CC=C(C=C2)Cl", "cid": 51970, "name": "Compound_51970", "mw": 294.76 }, { "smiles": "CC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 51971, "name": "Compound_51971", "mw": 284.36 }, { "smiles": "CC(=O)C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 51972, "name": "Compound_51972", "mw": 312.37 }, { "smiles": "CCCCC(=O)COC1=CC=C(C2=CC=CC=C21)C(=O)C", "cid": 51973, "name": "Compound_51973", "mw": 284.36 }, { "smiles": "CCCC(=O)COC1=CC=C(C2=CC=CC=C21)C(=O)C", "cid": 51974, "name": "Compound_51974", "mw": 270.33 }, { "smiles": "CCC(=O)CCOC1=CC=C(C2=CC=CC=C21)C(=O)C", "cid": 51975, "name": "Compound_51975", "mw": 270.33 }, { "smiles": "CC(=O)COC1=CC2=C(C=C1)C=C(C=C2)C(=O)C", "cid": 51976, "name": "Compound_51976", "mw": 242.27 }, { "smiles": "C1=CC(=CC=C1C(C#N)C2=CC=C(C=C2)F)[NH3+].[Cl-]", "cid": 51977, "name": "Compound_51977", "mw": 262.72 }, { "smiles": "C1=CC(=CC=C1C(C#N)C2=CC=C(C=C2)F)N", "cid": 51978, "name": "Compound_51978", "mw": 226.25 }, { "smiles": "COC1=CC=C(C=C1)C(C#N)C2=CC=C(C=C2)[NH3+].[Cl-]", "cid": 51979, "name": "Compound_51979", "mw": 274.75 }, { "smiles": "COC1=CC=C(C=C1)C(C#N)C2=CC=C(C=C2)N", "cid": 51980, "name": "Compound_51980", "mw": 238.29 }, { "smiles": "CC1=CC=C(C=C1)C(C#N)C2=CC=C(C=C2)[NH3+].[Cl-]", "cid": 51981, "name": "Compound_51981", "mw": 258.75 }, { "smiles": "CC1=CC=C(C=C1)C(C#N)C2=CC=C(C=C2)N", "cid": 51982, "name": "Compound_51982", "mw": 222.29 }, { "smiles": "CN(CC(=O)C(C#N)C1=CC=CC=C1)C2=CC=CC=C2", "cid": 51983, "name": "Compound_51983", "mw": 264.33 }, { "smiles": "CC(C)CC(C)(C)[NH2+]CC#N.[Cl-]", "cid": 51984, "name": "Compound_51984", "mw": 190.72 }, { "smiles": "CC(C)CC(C)(C)NCC#N", "cid": 51985, "name": "Compound_51985", "mw": 154.26 }, { "smiles": "CC(=NO)C1=CC=C(C=C1)OCC(CO)O", "cid": 51986, "name": "Compound_51986", "mw": 225.24 }, { "smiles": "CC1=CC=CC=C1NC(=O)CI", "cid": 51987, "name": "Compound_51987", "mw": 275.09 }, { "smiles": "C(#CC(=O)N)C(=O)N.C(#CC(=O)N)C(=O)N.O", "cid": 51988, "name": "Compound_51988", "mw": 242.19 }, { "smiles": "COC1=CC2=C(C=C1)N(C3=C(C2=NC4=CC(=C(C=C4)O)CN5CCCCC5)C=CC(=C3)Cl)O", "cid": 51989, "name": "Compound_51989", "mw": 463.97 }, { "smiles": "CCCN(CCC)CCCNC1=C2CCCCC2=NC3=C1C=CC=C3Cl", "cid": 51990, "name": "Compound_51990", "mw": 373.97 }, { "smiles": "COC1=CC=CC2=C1NC3=CC=CC=C3C2=O", "cid": 51991, "name": "Compound_51991", "mw": 225.25 }, { "smiles": "COC1=CC2=C(C=C1)N=C3CCCCC3C2=O", "cid": 51992, "name": "Compound_51992", "mw": 229.28 }, { "smiles": "CCCCS(=O)(=O)C=CC(=O)OCC", "cid": 51993, "name": "Compound_51993", "mw": 220.29 }, { "smiles": "CCOC(=O)C=CS(=O)(=O)CC", "cid": 51994, "name": "Compound_51994", "mw": 192.24 }, { "smiles": "C(=CI)C(=O)O", "cid": 51996, "name": "Compound_51996", "mw": 197.96 }, { "smiles": "CCOC(=O)C=CS(=O)C1=CC=CC=C1", "cid": 51997, "name": "Compound_51997", "mw": 224.28 }, { "smiles": "C1=CC(=CC=C1NC2=NC=NC3=C2NC=N3)F", "cid": 51998, "name": "Compound_51998", "mw": 229.22 }, { "smiles": "COC1=CC=CC=C1NC2=NC=NC3=C2NC=N3", "cid": 52000, "name": "Compound_52000", "mw": 241.25 }, { "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CC#CCCl.[Cl-]", "cid": 52001, "name": "Compound_52001", "mw": 392.5 }, { "smiles": "C[N+](C)(C)C(C#N)C1=CC=C(C=C1)Cl.[I-]", "cid": 52003, "name": "Compound_52003", "mw": 336.6 }, { "smiles": "C[N+](C)(C)CCS(=O)(=O)C1=CC=C(C=C1)Cl.[Br-]", "cid": 52005, "name": "Compound_52005", "mw": 342.69 }, { "smiles": "C[N+](C)(C)CCCNC(=O)NC1=CC=C(C=C1)Cl.[I-]", "cid": 52007, "name": "Compound_52007", "mw": 397.69 }, { "smiles": "C[N+](C)(C)CC1CC1.[I-]", "cid": 52009, "name": "Compound_52009", "mw": 241.12 }, { "smiles": "CC[N+](C)(CC)CC(=O)NC1=CC(=C(C=C1)Cl)Cl.[I-]", "cid": 52011, "name": "Compound_52011", "mw": 417.12 }, { "smiles": "C[N+](C)(C)CCOC(=O)C(=C=[N-])C#N", "cid": 52013, "name": "Compound_52013", "mw": 195.22 }, { "smiles": "CCCC(C1=CC=CC=C1)C(=O)OCC[N+](C)(CC)CC.[I-]", "cid": 52015, "name": "Compound_52015", "mw": 419.35 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)OCCC[N+](C)(CC)CC.[I-]", "cid": 52019, "name": "Compound_52019", "mw": 419.35 }, { "smiles": "CC[N+](C)(CC)C(CC(C1=CC=CC=C1)(C2=CC=CC=C2)O)C3=CC=CC=C3.[Cl-]", "cid": 52021, "name": "Compound_52021", "mw": 410.0 }, { "smiles": "CC[N+](C)(CC)CCN1C(=O)C2=CC=CC=C2C(=N1)C.[I-]", "cid": 52023, "name": "Compound_52023", "mw": 401.29 }, { "smiles": "CC[N+](C)(CC)C1=CC=CC(=C1)C.[I-]", "cid": 52025, "name": "Compound_52025", "mw": 305.2 }, { "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC(=O)C(=CO1)O.[I-]", "cid": 52027, "name": "Compound_52027", "mw": 549.58 }, { "smiles": "C[N+](C)(C)CCCN1C(=O)COC1=O.[I-]", "cid": 52029, "name": "Compound_52029", "mw": 328.15 }, { "smiles": "CC1(COC(OC1)(C2=CC=CC=C2)C3=CC=CC=C3)C[N+](C)(C)C.[Br-]", "cid": 52031, "name": "Compound_52031", "mw": 406.36 }, { "smiles": "CCCCCCCCCCCCC1=CC=C(C=C1)C[N+](C)(C)C.F[P-](F)(F)(F)(F)F", "cid": 52033, "name": "Compound_52033", "mw": 463.53 }, { "smiles": "CCN(C1=CC=CC=C1)C(=O)C[N+](C)(CC)CC.[I-]", "cid": 52035, "name": "Compound_52035", "mw": 376.28 }, { "smiles": "CC[N+](C)(CC)CC(=O)NCC1=CC=CO1.[I-]", "cid": 52037, "name": "Compound_52037", "mw": 352.22 }, { "smiles": "C[N+](C)(C)CC1=CC=CO1.[Br-]", "cid": 52039, "name": "Compound_52039", "mw": 220.11 }, { "smiles": "CC[N+](CC)(CC)CCCC#CC[N+](CC)(CC)CC.[I-].[I-]", "cid": 52040, "name": "Compound_52040", "mw": 536.32 }, { "smiles": "C[N+](C)(C)CC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2.[I-]", "cid": 52042, "name": "Compound_52042", "mw": 411.28 }, { "smiles": "CC(C(=O)NCCC[N+](C)(C)C)O.[I-]", "cid": 52044, "name": "Compound_52044", "mw": 316.18 }, { "smiles": "C1C2=CC=CC=C2C3=C1C(=C(C=C3)NC(=O)C(F)(F)F)Cl", "cid": 52046, "name": "Compound_52046", "mw": 311.69 }, { "smiles": "CC(=O)NC1=C(C=C2C3=CC=CC=C3C4=CC=CC1=C42)Cl", "cid": 52047, "name": "Compound_52047", "mw": 293.75 }, { "smiles": "C1=CC=NC(=C1)CCNC(=O)CCl", "cid": 52048, "name": "Compound_52048", "mw": 198.65 }, { "smiles": "CC(=O)NC1=CC(=CC2=C1C3=C(C2)C=C(C=C3)Cl)Cl", "cid": 52049, "name": "Compound_52049", "mw": 292.16 }, { "smiles": "CN(C)C(=O)CI", "cid": 52050, "name": "Compound_52050", "mw": 213.02 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCC(=O)N(C)C", "cid": 52051, "name": "Compound_52051", "mw": 288.31 }, { "smiles": "CCCN(CCC)C(=O)CI", "cid": 52052, "name": "Compound_52052", "mw": 269.13 }, { "smiles": "CC(=O)N(C1=CC=CC=N1)C2=CC=CC=N2", "cid": 52053, "name": "Compound_52053", "mw": 213.24 }, { "smiles": "C1=CC=NC(=C1)CCNC(=O)CI.O", "cid": 52054, "name": "Compound_52054", "mw": 308.12 }, { "smiles": "C1=CC=NC(=C1)CCNC(=O)CI", "cid": 52055, "name": "Compound_52055", "mw": 290.1 }, { "smiles": "CCCC1(C(=O)NC(=O)NC1=O)C(C)SCC(C)C", "cid": 52059, "name": "Compound_52059", "mw": 286.4 }, { "smiles": "CN(C)C1=CC(=C(C=C1)C=NO)Cl", "cid": 52061, "name": "Compound_52061", "mw": 198.65 }, { "smiles": "C1=CC=C2C(=C1)N=C(S2)NN=CC3=C(C=C(C=C3)Cl)Cl", "cid": 52062, "name": "Compound_52062", "mw": 322.22 }, { "smiles": "COC1=C(C=C(C=C1)C=NNC2=CC=C(C=C2)C(=C(C#N)C#N)C#N)OC", "cid": 52065, "name": "Compound_52065", "mw": 357.37 }, { "smiles": "COC1=C(C(=CC(=C1)C=NO)I)O", "cid": 52066, "name": "Compound_52066", "mw": 293.06 }, { "smiles": "COC1=C(C(=CC(=C1)C=NNC(=O)N)I)O", "cid": 52067, "name": "Compound_52067", "mw": 335.1 }, { "smiles": "C1=C(C(=C(C(=C1Cl)O)Cl)C=O)Cl", "cid": 52068, "name": "Compound_52068", "mw": 225.46 }, { "smiles": "C1=C(C(=C(C(=C1Cl)O)Cl)C=NO)Cl", "cid": 52069, "name": "Compound_52069", "mw": 240.47 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC(=N2)NN=CC3=CC=C(C=C3)OC", "cid": 52070, "name": "Compound_52070", "mw": 328.33 }, { "smiles": "CCC1=CC(=C(C=C1NC(=O)C)C(=O)N)OCC=C", "cid": 52077, "name": "Compound_52077", "mw": 262.31 }, { "smiles": "CCCCNC(=O)C1=C(C=CC(=C1)NC(=O)C)CC#C", "cid": 52078, "name": "Compound_52078", "mw": 272.35 }, { "smiles": "CCCNC(=O)C1=C(C=CC(=C1)NC(=O)C)CC#C", "cid": 52079, "name": "Compound_52079", "mw": 258.32 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N(CC=C)C2CCCCC2", "cid": 52080, "name": "Compound_52080", "mw": 333.43 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N(CC=C)C2C=CC=C2", "cid": 52081, "name": "Compound_52081", "mw": 315.37 }, { "smiles": "COC1=C(C=C(C=C1)C(=O)NCC=C)OC", "cid": 52082, "name": "Compound_52082", "mw": 221.26 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N(CC=C)C2=CC=CC=C2", "cid": 52083, "name": "Compound_52083", "mw": 327.38 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)NCCN(CC)CC", "cid": 52084, "name": "Compound_52084", "mw": 292.42 }, { "smiles": "CCCCOC1=CC=CC(=C1C(=O)NCCN2CCCC2)C", "cid": 52085, "name": "Compound_52085", "mw": 304.43 }, { "smiles": "CCCCOC1=CC=CC(=C1)C(=O)NCCN2CCCC2", "cid": 52086, "name": "Compound_52086", "mw": 290.41 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)NCCN2CCCC2", "cid": 52087, "name": "Compound_52087", "mw": 290.41 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)NCCCN2CCCC2", "cid": 52088, "name": "Compound_52088", "mw": 304.43 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N(CC=C)CC=C", "cid": 52089, "name": "Compound_52089", "mw": 291.35 }, { "smiles": "C1=CC(=C(C=C1C(=O)NC(C(Cl)(Cl)Cl)O)Cl)Cl", "cid": 52090, "name": "Compound_52090", "mw": 337.42 }, { "smiles": "C[NH+](C)CCNC(=O)C1=CC(=C(C(=C1)OC)OC)OC.[Cl-]", "cid": 52091, "name": "Compound_52091", "mw": 318.8 }, { "smiles": "CN(C)CCNC(=O)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 52092, "name": "Compound_52092", "mw": 282.34 }, { "smiles": "CC1=CC(=C(C=C1)C(=O)NCCN2CCCC2)C", "cid": 52093, "name": "Compound_52093", "mw": 246.35 }, { "smiles": "CCOC1=CC=CC=C1C(=O)NCCN2CCCC2", "cid": 52094, "name": "Compound_52094", "mw": 262.35 }, { "smiles": "COC1=CC=CC=C1C(=O)NCCN2CCCC2", "cid": 52095, "name": "Compound_52095", "mw": 248.33 }, { "smiles": "CC1=C(C=NC=C1)CNC(=O)C2=CC=CC=C2", "cid": 52096, "name": "Compound_52096", "mw": 226.28 }, { "smiles": "CCCOC1=CC=CC=C1C(=O)NCCN2CCCC2", "cid": 52097, "name": "Compound_52097", "mw": 276.38 }, { "smiles": "CC(C)C[C@@H](C(=O)O)NC(=N[C@@H](CC(C)C)C(=O)O)C1=CC=CC=C1", "cid": 52098, "name": "Compound_52098", "mw": 348.44 }, { "smiles": "CCN(CC)C(=O)[C@H]1CCC2C1(CCC3C2CC[C@@H]4C3(CCC(=O)N4C)C)C", "cid": 52099, "name": "Compound_52099", "mw": 388.6 }, { "smiles": "CC[NH+](CC)CCCC(C1=CC=C(C=C1)OC)[NH2+]C2=C3C=C(C=CC3=NC4=C2C=CC(=C4)Cl)OC.[Cl-].[Cl-]", "cid": 52100, "name": "Compound_52100", "mw": 564.99 }, { "smiles": "CCN(CC)CCCC(C1=CC=C(C=C1)OC)NC2=C3C=C(C=CC3=NC4=C2C=CC(=C4)Cl)OC", "cid": 52101, "name": "Compound_52101", "mw": 492.06 }, { "smiles": "CC[N+](C)(C1CCCCC1)C2CCCCC2.[I-]", "cid": 52102, "name": "Compound_52102", "mw": 351.32 }, { "smiles": "C1=CC(=CC(=C1)Cl)NC(=O)CCCCC(=O)NC2=CC(=CC=C2)Cl", "cid": 52104, "name": "Compound_52104", "mw": 365.26 }, { "smiles": "CC(C)[C@@H](C(=O)OC(CBr)Br)NC(=O)OCC1=CC=CC=C1", "cid": 52105, "name": "Compound_52105", "mw": 437.13 }, { "smiles": "CC(C)C(C(=O)OCC#C)NC(=O)OCC1=CC=CC=C1", "cid": 52106, "name": "Compound_52106", "mw": 289.33 }, { "smiles": "C=COC(=O)C[C@@H](C(=O)OC=C)NC(=O)OCC1=CC=CC=C1", "cid": 52107, "name": "Compound_52107", "mw": 319.31 }, { "smiles": "CC(C1=NC2=C(N1)C=C(C=C2)N(CCCl)CCCl)(C(=O)O)N", "cid": 52108, "name": "Compound_52108", "mw": 345.23 }, { "smiles": "CC(C1=NC2=C(N1C)C=CC(=C2)N(CCCl)CCCl)(C(=O)O)N", "cid": 52109, "name": "Compound_52109", "mw": 359.26 }, { "smiles": "C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C=CC2=CC=CC=C2", "cid": 52111, "name": "Compound_52111", "mw": 295.34 }, { "smiles": "COC1=C(C(=CC(=C1)C=C(C#N)C#N)I)O.C=CCN", "cid": 52112, "name": "Compound_52112", "mw": 383.19 }, { "smiles": "COC1=C(C(=CC(=C1)C=C(C#N)C#N)I)O", "cid": 52113, "name": "Compound_52113", "mw": 326.09 }, { "smiles": "C[N+](C)(CC=C)C1=CC=CC=C1.[I-]", "cid": 52114, "name": "Compound_52114", "mw": 289.16 }, { "smiles": "CCCC[N+](CC)(CC)CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](CC)(CC)CCCC.[Br-].[Br-]", "cid": 52116, "name": "Compound_52116", "mw": 638.57 }, { "smiles": "CC[N+](CC)(CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](CC)(CC)CC2=CC=CC=C2OC)CC3=CC=CC=C3OC.[Cl-].[Cl-]", "cid": 52118, "name": "Compound_52118", "mw": 677.76 }, { "smiles": "CC[N+](C)(C)CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](C)(C)CC.[Br-].[Br-]", "cid": 52120, "name": "Compound_52120", "mw": 526.36 }, { "smiles": "C[N+](CCN1CCOCC1)(C2=CC=CC=N2)C(C3=CC=CC=C3)C(=O)C4=CC=CC=C4.[I-]", "cid": 52122, "name": "Compound_52122", "mw": 543.45 }, { "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.CC(=O)[O-]", "cid": 52126, "name": "Compound_52126", "mw": 251.37 }, { "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.C(C#N)C(=O)[O-]", "cid": 52127, "name": "Compound_52127", "mw": 276.38 }, { "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.C1=CC(=C(C=C1Cl)Cl)C(=O)[O-]", "cid": 52128, "name": "Compound_52128", "mw": 382.33 }, { "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.C1=CC(=C(C=C1Cl)Cl)OCC(=O)[O-]", "cid": 52129, "name": "Compound_52129", "mw": 412.36 }, { "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O-]", "cid": 52130, "name": "Compound_52130", "mw": 457.66 }, { "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.C1=C(C(=CC(=C1Cl)Cl)Cl)[O-]", "cid": 52131, "name": "Compound_52131", "mw": 388.77 }, { "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-]", "cid": 52132, "name": "Compound_52132", "mw": 446.8 }, { "smiles": "C[N+](C)(C)CC1=CC=CC=C1.C[N+](C)(C)CC1=CC=CC=C1.C(=O)([O-])[O-]", "cid": 52133, "name": "Compound_52133", "mw": 360.5 }, { "smiles": "C[N+](C)(C)CC1=CC=CC=C1.C1=CC(=C(C=C1Cl)Cl)OCC(=O)[O-]", "cid": 52134, "name": "Compound_52134", "mw": 370.28 }, { "smiles": "C[N+](C)(C)CC1=CC=CC=C1.C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-]", "cid": 52135, "name": "Compound_52135", "mw": 404.72 }, { "smiles": "C[N+](C)(C)CC1=CC=CC=C1Br.[Br-]", "cid": 52136, "name": "Compound_52136", "mw": 309.04 }, { "smiles": "CCCCCCCCCC[N+](C)(C)CCBr.[Br-]", "cid": 52138, "name": "Compound_52138", "mw": 373.22 }, { "smiles": "CCCCN=C=NCCC[N+](C)(C)C.[I-]", "cid": 52140, "name": "Compound_52140", "mw": 325.24 }, { "smiles": "CC[N+](CC)(CC)CC#CC[N+](CC)(CC)CC.[Cl-].[Cl-]", "cid": 52142, "name": "Compound_52142", "mw": 325.37 }, { "smiles": "CC[N+](C)(CC)CC(=O)NC1=CC=CC=C1.[I-]", "cid": 52144, "name": "Compound_52144", "mw": 348.23 }, { "smiles": "CC[N+](C)(CC)CCC(=O)NC1=CC(=C(C=C1)C(=O)OC)O.[I-]", "cid": 52146, "name": "Compound_52146", "mw": 436.29 }, { "smiles": "CCOC(=O)C1=C(C=C(C=C1)NC(=O)CC[N+](C)(C)C)O.[I-]", "cid": 52148, "name": "Compound_52148", "mw": 422.26 }, { "smiles": "C[N+](C)(C)CCC(=O)NC1=CC(=C(C=C1)C(=O)OC)O.[I-]", "cid": 52150, "name": "Compound_52150", "mw": 408.24 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C1=C(C=C(C=C1)NC(=O)C[N+](C)(CC)CC)O.[I-].[I-]", "cid": 52152, "name": "Compound_52152", "mw": 649.35 }, { "smiles": "CC[N+](C)(CC)CC(=O)NC1=CC(=C(C=C1)C(=O)OCC)O.[I-]", "cid": 52154, "name": "Compound_52154", "mw": 436.29 }, { "smiles": "CC(C)CC1(CNC1=O)C2=CC=CC=C2", "cid": 52156, "name": "Compound_52156", "mw": 203.29 }, { "smiles": "CCCC1(CNC1=O)C2=CC=CC=C2", "cid": 52157, "name": "Compound_52157", "mw": 189.26 }, { "smiles": "CC1CN1C(=O)NC2=CC=C(C=C2)Cl", "cid": 52158, "name": "Compound_52158", "mw": 210.66 }, { "smiles": "CC1CN1C(=O)NC", "cid": 52159, "name": "Compound_52159", "mw": 114.15 }, { "smiles": "CC1C(N1)C.C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]", "cid": 52160, "name": "Compound_52160", "mw": 238.24 }, { "smiles": "CC1C(N1)C", "cid": 52161, "name": "Compound_52161", "mw": 71.12 }, { "smiles": "C[N+]1(CC2CCC(C1)CC2)CCC3=CC=CO3.[I-]", "cid": 52163, "name": "Compound_52163", "mw": 361.27 }, { "smiles": "C[N+]12CCCC(C1)CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CS4)O.[Br-]", "cid": 52165, "name": "Compound_52165", "mw": 452.41 }, { "smiles": "CC1CC2C(C(C3(C1C=CC3=O)C)O)C(=C)C(=O)O2", "cid": 52167, "name": "Compound_52167", "mw": 262.3 }, { "smiles": "CC(C)C1(C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2)CC=C", "cid": 52168, "name": "Compound_52168", "mw": 300.36 }, { "smiles": "C=CCC1(C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2)C3=CC=CC=C3", "cid": 52169, "name": "Compound_52169", "mw": 334.38 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2)CCC(C)C", "cid": 52172, "name": "Compound_52172", "mw": 316.4 }, { "smiles": "CC(=CCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)C", "cid": 52173, "name": "Compound_52173", "mw": 348.4 }, { "smiles": "CCCCCCCCCCCCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 52174, "name": "Compound_52174", "mw": 448.61 }, { "smiles": "CCCCCCCCCCCCC1C(=O)N(C(=S)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 52175, "name": "Compound_52175", "mw": 464.68 }, { "smiles": "CCCCCC1C(=O)N(C(=S)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 52176, "name": "Compound_52176", "mw": 366.49 }, { "smiles": "CCSCC1(C(=O)NC(=O)NC1=O)C(C)C", "cid": 52182, "name": "Compound_52182", "mw": 244.32 }, { "smiles": "CCSCC1(C(=O)NC(=O)NC1=O)C", "cid": 52184, "name": "Compound_52184", "mw": 216.26 }, { "smiles": "CCCC1(C(=O)NC(=O)NC1=O)CSCC", "cid": 52186, "name": "Compound_52186", "mw": 244.32 }, { "smiles": "CC(C)CC1(C(=O)NC(=O)NC1=O)C(C)C=C", "cid": 52191, "name": "Compound_52191", "mw": 238.29 }, { "smiles": "CC(C)CC1(C(=O)NC(=O)NC1=O)CC(=C)C", "cid": 52193, "name": "Compound_52193", "mw": 238.29 }, { "smiles": "CC(C)NCCCC1(C2=CC=CC=C2C3=CC=CC=C31)C(=O)N.Cl", "cid": 52194, "name": "Compound_52194", "mw": 344.89 }, { "smiles": "CC(C)NCCCC1(C2=CC=CC=C2C3=CC=CC=C31)C(=O)N", "cid": 52195, "name": "Compound_52195", "mw": 308.43 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CSCC", "cid": 52198, "name": "Compound_52198", "mw": 230.29 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CSC(C)C", "cid": 52200, "name": "Compound_52200", "mw": 244.32 }, { "smiles": "CCSCC1(C(=O)NC(=O)NC1=O)CC(C)C", "cid": 52202, "name": "Compound_52202", "mw": 258.34 }, { "smiles": "CCN1C2=CC=CC=C2[N+](=C1N)CC=C.[Br-]", "cid": 52203, "name": "Compound_52203", "mw": 282.18 }, { "smiles": "CC[N+]1=C(NC2=C1C=CC(=C2)[NH3+])C.[Cl-].[Cl-]", "cid": 52205, "name": "Compound_52205", "mw": 248.16 }, { "smiles": "CCN1C2=CC=CC=C2[N+](=C1N)CC#C.[Br-]", "cid": 52207, "name": "Compound_52207", "mw": 280.17 }, { "smiles": "C1=CC=C2C(=C1)NC(=N2)SCC#CCSC3=NC4=CC=CC=C4N3", "cid": 52209, "name": "Compound_52209", "mw": 350.47 }, { "smiles": "CC1=CC2=C(C=C1C)N=C(N2)CS", "cid": 52210, "name": "Compound_52210", "mw": 192.29 }, { "smiles": "CCOC1=CC=C(C=C1)C(=[NH+]CC[NH+]2CCCC2)N.[Cl-].[Cl-]", "cid": 52211, "name": "Compound_52211", "mw": 334.29 }, { "smiles": "CCOC1=CC=C(C=C1)C(=NCCN2CCCC2)N", "cid": 52212, "name": "Compound_52212", "mw": 261.37 }, { "smiles": "COC1=CC=C(C=C1)C(=[NH+]CC[NH+]2CCCC2)N.[Cl-].[Cl-]", "cid": 52213, "name": "Compound_52213", "mw": 320.26 }, { "smiles": "COC1=CC=C(C=C1)C(=NCCN2CCCC2)N", "cid": 52214, "name": "Compound_52214", "mw": 247.34 }, { "smiles": "C1=CC=C(C=C1)C(=O)N(C2=CC=C(C=C2)Cl)C3=CC=CC=C3Cl", "cid": 52215, "name": "Compound_52215", "mw": 342.23 }, { "smiles": "C1=CC(=C(C=C1C(=O)NC2=C(C=CC(=C2)Cl)Cl)Cl)Cl", "cid": 52216, "name": "Compound_52216", "mw": 335.02 }, { "smiles": "C1CC2=C(C=C1)C=C3C=CC4=CC5=CC=CC=C5C6=C4C3=C2C=C6", "cid": 52217, "name": "Compound_52217", "mw": 304.39 }, { "smiles": "C1CC2=C(C=C1)C=C3C=CC4=C5C3=C2C=CC5=CC6=CC=CC=C46", "cid": 52218, "name": "Compound_52218", "mw": 304.39 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=CC6=C(C=C[C@H]([C@@H]6O)O)C(=C54)C=C3", "cid": 52219, "name": "Compound_52219", "mw": 336.39 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC6=C5C=C[C@H]([C@@H]6O)O)C=C3", "cid": 52220, "name": "Compound_52220", "mw": 336.39 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)C[NH+]2CCCCC2.[Cl-]", "cid": 52221, "name": "Compound_52221", "mw": 298.81 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)CN2CCCCC2", "cid": 52222, "name": "Compound_52222", "mw": 262.35 }, { "smiles": "COC1=C2C(=C(C=C1)C(=O)CCC(=O)O)CCO2", "cid": 52224, "name": "Compound_52224", "mw": 250.25 }, { "smiles": "CC1=C(OC2=C(C=CC(=C12)C(=O)CCC(=O)O)OC)C", "cid": 52226, "name": "Compound_52226", "mw": 276.29 }, { "smiles": "CC1=C(OC2=C1C=CC(=C2OC)C(=O)CCC(=O)O)C", "cid": 52228, "name": "Compound_52228", "mw": 276.29 }, { "smiles": "CCC1=C(C2=C(C=CC(=C2O1)OC)C(=O)CCC(=O)O)C", "cid": 52230, "name": "Compound_52230", "mw": 290.31 }, { "smiles": "CC1=CC2=C(C=CC(=C2O1)OC)C(=O)CCC(=O)O", "cid": 52232, "name": "Compound_52232", "mw": 262.26 }, { "smiles": "COC1=C2C(=C(C=C1)C(=O)CCC(=O)O)C=CO2", "cid": 52234, "name": "Compound_52234", "mw": 248.23 }, { "smiles": "COC1=C2C(=CC(=C1)C(=O)CCC(=O)O)C=CO2", "cid": 52236, "name": "Compound_52236", "mw": 248.23 }, { "smiles": "CC1=CC(=C(C(=C1)NC(=O)C)C)C(=O)O", "cid": 52237, "name": "Compound_52237", "mw": 207.23 }, { "smiles": "C1=CC(=CC=C1C(=O)O)N=C(N)N=C(N)N", "cid": 52239, "name": "Compound_52239", "mw": 221.22 }, { "smiles": "C1=CC(=CC=C1C(=O)O)NC(=O)N=C(N)N", "cid": 52241, "name": "Compound_52241", "mw": 222.2 }, { "smiles": "CC(C1CCCCC1)NCC(C)(C)OC(=O)C2=CC=C(C=C2)N", "cid": 52242, "name": "Compound_52242", "mw": 318.46 }, { "smiles": "CC(C1CCCCC1)NC(C)(C)COC(=O)C2=CC=C(C=C2)N", "cid": 52243, "name": "Compound_52243", "mw": 318.46 }, { "smiles": "CC[NH+](CC)CCOCCOCCOCCOCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 52244, "name": "Compound_52244", "mw": 448.99 }, { "smiles": "CCN(CC)CCOCCOCCOCCOCCOC(=O)C1=CC=C(C=C1)N", "cid": 52245, "name": "Compound_52245", "mw": 412.53 }, { "smiles": "CC[NH+](CC)CCOCCOCCOCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 52246, "name": "Compound_52246", "mw": 404.94 }, { "smiles": "CCN(CC)CCOCCOCCOCCOC(=O)C1=CC=C(C=C1)N", "cid": 52247, "name": "Compound_52247", "mw": 368.47 }, { "smiles": "CC[NH+](CC)CCOCCOCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 52248, "name": "Compound_52248", "mw": 360.88 }, { "smiles": "CCN(CC)CCOCCOCCOC(=O)C1=CC=C(C=C1)N", "cid": 52249, "name": "Compound_52249", "mw": 324.42 }, { "smiles": "CC[NH+](CC)CCOCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 52250, "name": "Compound_52250", "mw": 316.83 }, { "smiles": "CCN(CC)CCOCCOC(=O)C1=CC=C(C=C1)N", "cid": 52251, "name": "Compound_52251", "mw": 280.37 }, { "smiles": "CC(C1=NC2=C(N1C3=CC=CC=C3)C=CC(=C2)N(CCCl)CCCl)(C(=O)O)N", "cid": 52252, "name": "Compound_52252", "mw": 421.33 }, { "smiles": "CCCC(C)(CC(C)C)NC(C)COC(=O)C1=CC=C(C=C1)N", "cid": 52253, "name": "Compound_52253", "mw": 320.48 }, { "smiles": "C[NH+](CCCCC1=CC=CC=C1)CCCOC(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 52254, "name": "Compound_52254", "mw": 376.93 }, { "smiles": "CN(CCCCC1=CC=CC=C1)CCCOC(=O)C2=CC=C(C=C2)N", "cid": 52255, "name": "Compound_52255", "mw": 340.47 }, { "smiles": "C1=CC=C(C=C1)C(=O)NNC(=O)C2=CC(=CC=C2)Br", "cid": 52256, "name": "Compound_52256", "mw": 319.16 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)OCCN2CCCC2", "cid": 52257, "name": "Compound_52257", "mw": 291.39 }, { "smiles": "CC[NH+](CC)C(C)COC(=O)C1=C(C=C(C=C1)Cl)Cl.[Cl-]", "cid": 52258, "name": "Compound_52258", "mw": 340.68 }, { "smiles": "CCN(CC)C(C)COC(=O)C1=C(C=C(C=C1)Cl)Cl", "cid": 52259, "name": "Compound_52259", "mw": 304.22 }, { "smiles": "CC[NH+](CC)CCCCCOC(=O)C1=CC=CC=C1.[Cl-]", "cid": 52260, "name": "Compound_52260", "mw": 299.84 }, { "smiles": "CCN(CC)CCCCCOC(=O)C1=CC=CC=C1", "cid": 52261, "name": "Compound_52261", "mw": 263.38 }, { "smiles": "CCOC(=O)C1=C(C=C(C(=C1)OC)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)OC.CS(=O)(=O)[O-]", "cid": 52262, "name": "Compound_52262", "mw": 552.6 }, { "smiles": "CCOC(=O)C1=C(C=C(C(=C1)OC)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)OC", "cid": 52263, "name": "Compound_52263", "mw": 456.5 }, { "smiles": "CC[NH+](CC)CC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2OCC.[Cl-]", "cid": 52264, "name": "Compound_52264", "mw": 377.91 }, { "smiles": "CCN(CC)CC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2OCC", "cid": 52265, "name": "Compound_52265", "mw": 341.45 }, { "smiles": "CCNS(=O)(=O)C1=CC=CC(=C1)C(=O)[O-].CCNS(=O)(=O)C1=CC=CC(=C1)C(=O)[O-].[Cu+2]", "cid": 52266, "name": "Compound_52266", "mw": 520.04 }, { "smiles": "CCNS(=O)(=O)C1=CC=CC(=C1)C(=O)O", "cid": 52267, "name": "Compound_52267", "mw": 229.26 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)NCC2=C(C(=[NH+]C=C2CO)C)O.[Cl-].[Cl-]", "cid": 52268, "name": "Compound_52268", "mw": 460.4 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)NCC2=C(C(=NC=C2CO)C)O", "cid": 52269, "name": "Compound_52269", "mw": 387.48 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N=CC2=CC=CC=C2OC", "cid": 52270, "name": "Compound_52270", "mw": 283.33 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N=CC2=CC(=CC=C2)[N+](=O)[O-]", "cid": 52271, "name": "Compound_52271", "mw": 298.3 }, { "smiles": "C1=CC=C(C=C1)NC(=O)NC2=CC=CC(=C2)C(=O)O", "cid": 52272, "name": "Compound_52272", "mw": 256.26 }, { "smiles": "CC1=CC(=C(C=C1[N+](=O)[O-])C)C#N", "cid": 52273, "name": "Compound_52273", "mw": 176.17 }, { "smiles": "CCOC(=O)C1=CC2=C(C=C1)NC3=CC4=CC=CC=C4C=C3N2", "cid": 52274, "name": "Compound_52274", "mw": 304.35 }, { "smiles": "CCOC(=O)C1=CC2=C(C=C1)OC(=O)C(=C2)C(=O)C=O", "cid": 52275, "name": "Compound_52275", "mw": 274.23 }, { "smiles": "C1COCC[NH+]1CCOC(=O)C2=CC3=C(C=CC(=C3)[N+](=O)[O-])OC2=O.[Cl-]", "cid": 52276, "name": "Compound_52276", "mw": 384.77 }, { "smiles": "C1COCCN1CCOC(=O)C2=CC3=C(C=CC(=C3)[N+](=O)[O-])OC2=O", "cid": 52277, "name": "Compound_52277", "mw": 348.31 }, { "smiles": "CS(=O)(=O)N(C1=NC2=CC=CC=C2S1)S(=O)(=O)C", "cid": 52278, "name": "Compound_52278", "mw": 306.39 }, { "smiles": "C1=CC=C2C(=C1)N=C(S2)SCC#CCCl", "cid": 52279, "name": "Compound_52279", "mw": 253.78 }, { "smiles": "CCCCCSC1=NC2=CC=CC=C2S1", "cid": 52280, "name": "Compound_52280", "mw": 237.39 }, { "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])SC(=N2)[S-].[Na+]", "cid": 52281, "name": "Compound_52281", "mw": 234.24 }, { "smiles": "C1=CC=C2C(=C1)[NH+](C(=S)S2)CNC3=CC=C(C=C3)O.[Cl-]", "cid": 52282, "name": "Compound_52282", "mw": 324.86 }, { "smiles": "C1=CC=C2C(=C1)N(C(=S)S2)CNC3=CC=C(C=C3)O", "cid": 52283, "name": "Compound_52283", "mw": 288.4 }, { "smiles": "C1CCC(C(C1)C2=NC3=CC=CC=C3O2)C4=NC5=CC=CC=C5O4", "cid": 52284, "name": "Compound_52284", "mw": 318.38 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=NC4=CC=CC=C4O3", "cid": 52285, "name": "Compound_52285", "mw": 285.35 }, { "smiles": "CCC(CC)C1=NC2=CC=CC=C2O1", "cid": 52286, "name": "Compound_52286", "mw": 189.26 }, { "smiles": "CC[N+]1=C(OC2=CC=CC=C21)C=CN(C3=CC=CC=C3)C(=O)C.[I-]", "cid": 52288, "name": "Compound_52288", "mw": 434.28 }, { "smiles": "C1=CC=C(C=C1)C=NNC(=O)CSC2=NC3=CC=CC=C3S2", "cid": 52290, "name": "Compound_52290", "mw": 327.43 }, { "smiles": "C(C(CCl)Br)O", "cid": 52291, "name": "Compound_52291", "mw": 173.44 }, { "smiles": "CCCCCC(C)[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 52292, "name": "Compound_52292", "mw": 342.91 }, { "smiles": "CCCCCC(C)NC(C)(C)COC(=O)C1=CC=C(C=C1)N", "cid": 52293, "name": "Compound_52293", "mw": 306.45 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)OCCN(CC)CC", "cid": 52294, "name": "Compound_52294", "mw": 293.41 }, { "smiles": "C1COCCN1C(=O)C2=CC=CC=C2C(=O)O", "cid": 52295, "name": "Compound_52295", "mw": 235.24 }, { "smiles": "CC[NH+](CC)CCCCCCNC1=C2C(=CC(=C1)OC)SC=N2.C(=O)(C(=O)[O-])O", "cid": 52296, "name": "Compound_52296", "mw": 425.55 }, { "smiles": "CCN(CC)CCCCCCNC1=C2C(=CC(=C1)OC)SC=N2", "cid": 52297, "name": "Compound_52297", "mw": 335.52 }, { "smiles": "CCS(=O)(=O)C=CS(=O)(=O)CC", "cid": 52298, "name": "Compound_52298", "mw": 212.29 }, { "smiles": "CCN(C)CCN(CC1=CC(=CC=C1)Br)C2=CC=CC=N2", "cid": 52300, "name": "Compound_52300", "mw": 348.29 }, { "smiles": "CNCCN(C)C1C2=CC=CC=C2C=CC3=CC=CC=C13", "cid": 52301, "name": "Compound_52301", "mw": 278.4 }, { "smiles": "CCSC[NH+](C)CC[NH+](C)CSCC.[Cl-].[Cl-]", "cid": 52302, "name": "Compound_52302", "mw": 309.37 }, { "smiles": "CCSCN(C)CCN(C)CSCC", "cid": 52303, "name": "Compound_52303", "mw": 236.45 }, { "smiles": "CCCCOC=COCCCC", "cid": 52304, "name": "Compound_52304", "mw": 172.27 }, { "smiles": "C[NH2+]C1=CC2=C(C=C1)C3=CC=CC=C3C2.[Cl-]", "cid": 52305, "name": "Compound_52305", "mw": 231.73 }, { "smiles": "C1C2=C(C(=C(C=C2C3=CC(=C(C(=C31)Br)N)Br)Br)N)Br", "cid": 52306, "name": "Compound_52306", "mw": 511.84 }, { "smiles": "C1C2=CC=CC=C2C3=CC=CC(=C31)CO", "cid": 52307, "name": "Compound_52307", "mw": 196.25 }, { "smiles": "C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=CC(=C(C(=C31)Br)O)Br", "cid": 52308, "name": "Compound_52308", "mw": 385.01 }, { "smiles": "C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=CC(=C(C(=C31)Br)NC=O)Br", "cid": 52309, "name": "Compound_52309", "mw": 412.04 }, { "smiles": "C1=CC=C(C=C1)C(CO[NH3+])O.[Cl-]", "cid": 52310, "name": "Compound_52310", "mw": 189.64 }, { "smiles": "C1=CC=C(C=C1)C(CON)O", "cid": 52311, "name": "Compound_52311", "mw": 153.18 }, { "smiles": "CCN(CC1=CC=CC=C1)CC(C2=CC=C(C=C2)Cl)O", "cid": 52312, "name": "Compound_52312", "mw": 289.81 }, { "smiles": "CC1=CC=C(C=C1)C(C)(C2(CC2)C)O", "cid": 52313, "name": "Compound_52313", "mw": 190.29 }, { "smiles": "CC1(CC1)C(C)(C2=CC=C(C=C2)F)O", "cid": 52314, "name": "Compound_52314", "mw": 194.25 }, { "smiles": "COC1=C(C=C(C=C1)[N+](=O)[O-])C[NH+](CC=C)CC=C.[Cl-]", "cid": 52315, "name": "Compound_52315", "mw": 298.77 }, { "smiles": "COC1=C(C=C(C=C1)[N+](=O)[O-])CN(CC=C)CC=C", "cid": 52316, "name": "Compound_52316", "mw": 262.31 }, { "smiles": "CCOCCNCC1=C(C=C(C=C1)Cl)Cl", "cid": 52317, "name": "Compound_52317", "mw": 248.15 }, { "smiles": "CCOCCNCC1=CC(=C(C=C1)Cl)Cl", "cid": 52318, "name": "Compound_52318", "mw": 248.15 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C[NH3+].[Cl-]", "cid": 52319, "name": "Compound_52319", "mw": 212.51 }, { "smiles": "CCC(C1=CC=C(C=C1)C)[NH+](CC)CC.[Cl-]", "cid": 52320, "name": "Compound_52320", "mw": 241.81 }, { "smiles": "CCC(C1=CC=C(C=C1)C)N(CC)CC", "cid": 52321, "name": "Compound_52321", "mw": 205.34 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])CN)[N+](=O)[O-])[N+](=O)[O-]", "cid": 52322, "name": "Compound_52322", "mw": 242.15 }, { "smiles": "CCSCCN=CC1=CC=C(C=C1)Cl", "cid": 52323, "name": "Compound_52323", "mw": 227.76 }, { "smiles": "CC1CC2C3C(C1C=C2C(C)C)C(=O)OC3=O", "cid": 52324, "name": "Compound_52324", "mw": 234.29 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N=C(N)N=C(N)N", "cid": 52326, "name": "Compound_52326", "mw": 281.32 }, { "smiles": "B(C1=CC(=CC=C1)N=C(N)N=C(N)N)(O)O", "cid": 52328, "name": "Compound_52328", "mw": 221.03 }, { "smiles": "COC1=CC=C(C=C1)[NH+]=C(N)[NH+]=C(N)N.[I-].[I-]", "cid": 52329, "name": "Compound_52329", "mw": 463.06 }, { "smiles": "CC1=CC(=C(C(=C1)C)C2=CC(=C(C=C2)N)C)C", "cid": 52330, "name": "Compound_52330", "mw": 225.33 }, { "smiles": "CC1=CC(=C(C=C1)C)C2=CC(=C(C=C2)N)C", "cid": 52331, "name": "Compound_52331", "mw": 211.31 }, { "smiles": "CC(C)[NH+](CCOC(=O)C1=CC(=CC(=C1O)C2=CC=CC=C2)Cl)C(C)C.[Cl-]", "cid": 52332, "name": "Compound_52332", "mw": 412.36 }, { "smiles": "CC(C)N(CCOC(=O)C1=CC(=CC(=C1O)C2=CC=CC=C2)Cl)C(C)C", "cid": 52333, "name": "Compound_52333", "mw": 375.9 }, { "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)C3=CC=CC=C3.[Cl-]", "cid": 52334, "name": "Compound_52334", "mw": 373.92 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2)[NH3+])O.OS(=O)(=O)[O-]", "cid": 52335, "name": "Compound_52335", "mw": 283.31 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)N(C(=S)N(CC)CC)C(=S)N(CC)CC", "cid": 52336, "name": "Compound_52336", "mw": 394.65 }, { "smiles": "CCCCCCCC(C)C1=CC2=C(C3=C(CCC(C3)C)C(O2)(C)C)C(=C1)OC(=O)CCCN(CC)CC", "cid": 52339, "name": "Compound_52339", "mw": 511.79 }, { "smiles": "C[NH+](C)CC1=CC=CC=C1.F[As-](F)(F)(F)(F)F", "cid": 52340, "name": "Compound_52340", "mw": 325.13 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)OCCC[NH+](CC)CC.[Cl-]", "cid": 52341, "name": "Compound_52341", "mw": 313.87 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)OCCCN(CC)CC", "cid": 52342, "name": "Compound_52342", "mw": 277.41 }, { "smiles": "COC(=O)CCCC1=CC=C(C=C1)NC(=O)C(F)(F)F", "cid": 52343, "name": "Compound_52343", "mw": 289.25 }, { "smiles": "C1=CC=C(C=C1)NCCCC#N", "cid": 52344, "name": "Compound_52344", "mw": 160.22 }, { "smiles": "CC(=O)C(CC1=CC=CC=C1)(C#N)C2=CC=CC=C2", "cid": 52345, "name": "Compound_52345", "mw": 249.31 }, { "smiles": "CCC(C#N)C(=O)N", "cid": 52346, "name": "Compound_52346", "mw": 112.13 }, { "smiles": "CCCC[NH+](CCCC)CCCC#N.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 52347, "name": "Compound_52347", "mw": 425.44 }, { "smiles": "CCCCN(CCCC)CCCC#N", "cid": 52348, "name": "Compound_52348", "mw": 196.34 }, { "smiles": "CC(C)[NH+](CCOC(C(C)[NH3+])C(=O)C1=CC=CC=C1)C(C)C.[Cl-].[Cl-]", "cid": 52349, "name": "Compound_52349", "mw": 379.37 }, { "smiles": "CC(C)N(CCOC(C(C)N)C(=O)C1=CC=CC=C1)C(C)C", "cid": 52350, "name": "Compound_52350", "mw": 306.45 }, { "smiles": "CCC(C)(C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[N+](=O)[O-])Br", "cid": 52351, "name": "Compound_52351", "mw": 362.22 }, { "smiles": "CN1C2=C(N=C1OC3CCCCCC3)N(C(=O)N(C2=O)C)C", "cid": 52352, "name": "Compound_52352", "mw": 306.37 }, { "smiles": "CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3CCCC3", "cid": 52353, "name": "Compound_52353", "mw": 276.34 }, { "smiles": "CN1C2=C(N=C1OC3CCCC3)N(C(=O)N(C2=O)C)C", "cid": 52354, "name": "Compound_52354", "mw": 278.31 }, { "smiles": "CN1C2=C(N=C1OC3CCC=CO3)N(C(=O)N(C2=O)C)C", "cid": 52355, "name": "Compound_52355", "mw": 292.3 }, { "smiles": "CC(C)CCSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C", "cid": 52356, "name": "Compound_52356", "mw": 296.4 }, { "smiles": "CC1CCCC(C1)OC2=NC3=C(N2C)C(=O)N(C(=O)N3C)C", "cid": 52357, "name": "Compound_52357", "mw": 306.37 }, { "smiles": "CC1CCC(CC1)OC2=NC3=C(N2C)C(=O)N(C(=O)N3C)C", "cid": 52358, "name": "Compound_52358", "mw": 306.37 }, { "smiles": "CCCCCCCCCSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C", "cid": 52359, "name": "Compound_52359", "mw": 352.5 }, { "smiles": "CC=CC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C", "cid": 52360, "name": "Compound_52360", "mw": 234.26 }, { "smiles": "C1=CC=C(C=C1)CC(CO)NC(=O)OCC2=CC=CC=C2", "cid": 52361, "name": "Compound_52361", "mw": 285.34 }, { "smiles": "C1=CC=C(C=C1)N(C2=CC=CC=C2)C(=S)SCC#CCSC(=S)N(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 52362, "name": "Compound_52362", "mw": 540.8 }, { "smiles": "CCN(CC)C(=O)OC1=CC=C(C=C1)C(=O)C", "cid": 52364, "name": "Compound_52364", "mw": 235.28 }, { "smiles": "CCC(C1=CC=CC=C1)OC(=O)N", "cid": 52366, "name": "Compound_52366", "mw": 179.22 }, { "smiles": "C(CN(CCN(CCC#N)C(=S)[S-])C(=S)[S-])C#N.[Na+].[Na+]", "cid": 52367, "name": "Compound_52367", "mw": 362.48 }, { "smiles": "C(CN(CCN(CCC#N)C(=S)S)C(=S)S)C#N", "cid": 52368, "name": "Compound_52368", "mw": 318.52 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2NC(=O)SCCO", "cid": 52370, "name": "Compound_52370", "mw": 247.32 }, { "smiles": "CCCCCC(=NO)C1CC2=CC=CC=C12", "cid": 52371, "name": "Compound_52371", "mw": 217.31 }, { "smiles": "CC(=O)C1=C2CC[NH2+]C2=CC=C1.[I-]", "cid": 52372, "name": "Compound_52372", "mw": 289.12 }, { "smiles": "CCC(=O)N1C=CC2=CC=CC=C21", "cid": 52373, "name": "Compound_52373", "mw": 173.21 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCC(=O)N2CCCCC2", "cid": 52374, "name": "Compound_52374", "mw": 328.38 }, { "smiles": "CC(C)OCCCNC(=O)C=CC(=O)O", "cid": 52375, "name": "Compound_52375", "mw": 215.25 }, { "smiles": "CCCCCCCC(C(CN1C(=O)C=CC1=O)Cl)Cl", "cid": 52376, "name": "Compound_52376", "mw": 306.23 }, { "smiles": "CCOC(=O)C(C(=O)OCC)NC(=O)CCC1=CNC2=C1C=CC=C2N", "cid": 52377, "name": "Compound_52377", "mw": 361.4 }, { "smiles": "C1=CC(=C(C=C1C=C(C(=O)O)C(=O)O)Br)O", "cid": 52378, "name": "Compound_52378", "mw": 287.06 }, { "smiles": "C1=C(C=C(C(=C1Cl)O)Cl)C=C(C(=O)O)C(=O)O", "cid": 52379, "name": "Compound_52379", "mw": 277.06 }, { "smiles": "C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)C(=O)O)I)I)O", "cid": 52380, "name": "Compound_52380", "mw": 679.97 }, { "smiles": "CCOC(=O)C(=NN(C)C)C(=O)OCC", "cid": 52381, "name": "Compound_52381", "mw": 216.24 }, { "smiles": "CCCCP(CCCC)CCCC.C1=CC(=C(C=C1C=C(C#N)C#N)[N+](=O)[O-])Cl", "cid": 52382, "name": "Compound_52382", "mw": 435.94 }, { "smiles": "C1CCC(CC1)C#CC(C#N)C#N", "cid": 52383, "name": "Compound_52383", "mw": 172.23 }, { "smiles": "COC1=C(C(=CC(=C1)C=C(C#N)C#N)I)O.C1COCCN1", "cid": 52384, "name": "Compound_52384", "mw": 413.22 }, { "smiles": "CCCCP(CCCC)CCCC.COC1=C(C(=CC(=C1)C=C(C#N)C#N)I)O", "cid": 52385, "name": "Compound_52385", "mw": 528.42 }, { "smiles": "COCCCN.COC1=C(C(=CC(=C1)C=C(C#N)C#N)I)O", "cid": 52386, "name": "Compound_52386", "mw": 415.23 }, { "smiles": "CCCCP(CCCC)CCCC.COC1=CC=CC=C1C=C(C#N)C#N", "cid": 52387, "name": "Compound_52387", "mw": 386.52 }, { "smiles": "CC(CC1=CC=CC=C1)C(C#N)C#N", "cid": 52388, "name": "Compound_52388", "mw": 184.24 }, { "smiles": "C1CCC2(CC1)C(=C(C#N)C#N)C3(C2=O)CCCCC3", "cid": 52389, "name": "Compound_52389", "mw": 268.36 }, { "smiles": "C1=CC(=C(C=C1C=C(C(=O)O)C(=O)O)Cl)O", "cid": 52390, "name": "Compound_52390", "mw": 242.61 }, { "smiles": "C[NH+]1CCC(C1)COC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O.[Cl-]", "cid": 52391, "name": "Compound_52391", "mw": 367.92 }, { "smiles": "CN1CCC(C1)COC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O", "cid": 52392, "name": "Compound_52392", "mw": 331.46 }, { "smiles": "CCCOC1=CC=C(C=C1)C(=O)C(CC)C[NH+]2CCCCC2.[Cl-]", "cid": 52393, "name": "Compound_52393", "mw": 339.91 }, { "smiles": "CCCOC1=CC=C(C=C1)C(=O)C(CC)CN2CCCCC2", "cid": 52394, "name": "Compound_52394", "mw": 303.45 }, { "smiles": "CC(C)N(C(C)C)C(=O)NC1=CC(=CC=C1)OC(=O)NC(C)(C)C", "cid": 52395, "name": "Compound_52395", "mw": 335.45 }, { "smiles": "CCOC(=O)N=S(=O)(C1=CC=C(C=C1)Cl)[O-].C1CCC(CC1)[NH3+]", "cid": 52396, "name": "Compound_52396", "mw": 362.88 }, { "smiles": "CCOC(=O)N=S(=O)(C1=CC=C(C=C1)Cl)O", "cid": 52397, "name": "Compound_52397", "mw": 263.7 }, { "smiles": "B(OC(C(C)CC)C(C)CC)(OC(C(C)CC)C(C)CC)OC(C(C)CC)C(C)CC", "cid": 52398, "name": "Compound_52398", "mw": 440.56 }, { "smiles": "B(OC(C)(C)C(Cl)(Cl)Cl)(OC(C)(C)C(Cl)(Cl)Cl)OC(C)(C)C(Cl)(Cl)Cl", "cid": 52399, "name": "Compound_52399", "mw": 540.16 }, { "smiles": "CC(=C)C(=CN=NC1=CC=C(C=C1)[N+](=O)[O-])C", "cid": 52400, "name": "Compound_52400", "mw": 231.25 }, { "smiles": "CCCCCCCCCCS(=O)(=O)CCCCS(=O)(=O)CCCCCCCCCC", "cid": 52401, "name": "Compound_52401", "mw": 466.79 }, { "smiles": "CCC(CO)N=CC1=CC=C(C=C1)N(C)C", "cid": 52402, "name": "Compound_52402", "mw": 220.32 }, { "smiles": "CC(=NN(C)C)CC(OC)OC", "cid": 52403, "name": "Compound_52403", "mw": 174.24 }, { "smiles": "CCC(=O)COC1=CC=CC2=CC=CC=C21", "cid": 52404, "name": "Compound_52404", "mw": 214.26 }, { "smiles": "C(C(=C(COC(=O)CI)I)I)OC(=O)CI", "cid": 52405, "name": "Compound_52405", "mw": 675.76 }, { "smiles": "CCC(CC)(C(=O)NCC1=CC=CC=C1)Cl", "cid": 52407, "name": "Compound_52407", "mw": 239.75 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NC(=O)CC(C)O", "cid": 52408, "name": "Compound_52408", "mw": 289.3 }, { "smiles": "CCC(C(=O)O)OC1=CC=C(C=C1)NC2=C3C=CC=CC3=[NH+]C4=CC=CC=C42.[Cl-]", "cid": 52409, "name": "Compound_52409", "mw": 408.89 }, { "smiles": "CCC(C(=O)O)OC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 52410, "name": "Compound_52410", "mw": 372.42 }, { "smiles": "CCOC(=O)CC(C)(N)NC(=O)N", "cid": 52411, "name": "Compound_52411", "mw": 189.21 }, { "smiles": "CCOC(=O)C(=CC1=C2C=CC=CC2=CC3=CC=CC=C31)C(=O)C", "cid": 52412, "name": "Compound_52412", "mw": 318.37 }, { "smiles": "CCC(C)(C(=O)O)Cl", "cid": 52413, "name": "Compound_52413", "mw": 136.58 }, { "smiles": "CCOC(=O)C(C#N)C(C)(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 52414, "name": "Compound_52414", "mw": 293.37 }, { "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)OCCCC(=O)O)N)N)OCCCC(=O)O", "cid": 52415, "name": "Compound_52415", "mw": 388.42 }, { "smiles": "C1=CC=C(C=C1)C(CCS)(C2=CC=CC=C2)C(=O)O", "cid": 52416, "name": "Compound_52416", "mw": 272.37 }, { "smiles": "CC1=NC=C(C(=C1O)C[NH2+]CCCC(=O)O)CO.[Cl-]", "cid": 52417, "name": "Compound_52417", "mw": 290.75 }, { "smiles": "CC1=NC=C(C(=C1O)CNCCCC(=O)O)CO", "cid": 52418, "name": "Compound_52418", "mw": 254.29 }, { "smiles": "C[NH2+]C1=CC2=NC3=CC=CC=C3C(=C2C=C1)NC4=CC=C(C=C4)CCCC(=O)O.[Cl-]", "cid": 52419, "name": "Compound_52419", "mw": 421.93 }, { "smiles": "CNC1=CC2=NC3=CC=CC=C3C(=C2C=C1)NC4=CC=C(C=C4)CCCC(=O)O", "cid": 52420, "name": "Compound_52420", "mw": 385.47 }, { "smiles": "CCC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)OC(=O)OCC", "cid": 52421, "name": "Compound_52421", "mw": 488.58 }, { "smiles": "C1=CC=C(C=C1)NC(=O)N(CC(=O)O)C2=CC=CC=C2", "cid": 52422, "name": "Compound_52422", "mw": 270.29 }, { "smiles": "CC1=C(C=CC2=C1NC3=C2CCCC3)C#N", "cid": 52425, "name": "Compound_52425", "mw": 210.28 }, { "smiles": "CC(=O)C1=CC=C(C=C1)OC(=O)OC2=CC=C(C=C2)C(=O)C", "cid": 52426, "name": "Compound_52426", "mw": 298.29 }, { "smiles": "COC(=S)SCC1=CC=C(C=C1)CSC(=S)OC", "cid": 52427, "name": "Compound_52427", "mw": 318.51 }, { "smiles": "CC[NH+](CCOC1=C(C=C(C(=C1)C)O)C(C)C)CCCl.C1=CC2=C(C=CC=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)O", "cid": 52428, "name": "Compound_52428", "mw": 588.14 }, { "smiles": "CCN(CCOC1=C(C=C(C(=C1)C)O)C(C)C)CCCl", "cid": 52429, "name": "Compound_52429", "mw": 299.84 }, { "smiles": "CC[NH+](CCOC1=C(C=C(C(=C1)C)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(C)C)CCCl.[Cl-]", "cid": 52430, "name": "Compound_52430", "mw": 530.49 }, { "smiles": "CCN(CCOC1=C(C=C(C(=C1)C)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(C)C)CCCl", "cid": 52431, "name": "Compound_52431", "mw": 494.03 }, { "smiles": "CC1=CC(=C(C=C1OC(=O)C2=CC=CC=C2)C(C)C)OCC[NH+](C)C.[Cl-]", "cid": 52432, "name": "Compound_52432", "mw": 377.91 }, { "smiles": "CC1=CC(=C(C=C1OC(=O)C2=CC=CC=C2)C(C)C)OCCN(C)C", "cid": 52433, "name": "Compound_52433", "mw": 341.45 }, { "smiles": "CC1=CC(=C(C=C1OC(=O)C2=CC=C(C=C2)Br)C(C)C)OCC[NH+](C)C.[Cl-]", "cid": 52434, "name": "Compound_52434", "mw": 456.81 }, { "smiles": "CC1=CC(=C(C=C1OC(=O)C2=CC=C(C=C2)Br)C(C)C)OCCN(C)C", "cid": 52435, "name": "Compound_52435", "mw": 420.35 }, { "smiles": "CC1=CC(=C(C=C1OC(=O)C2=CC=CC=C2[N+](=O)[O-])C(C)C)OCC[NH+](C)C.[Cl-]", "cid": 52436, "name": "Compound_52436", "mw": 422.91 }, { "smiles": "CC1=CC(=C(C=C1OC(=O)C2=CC=CC=C2[N+](=O)[O-])C(C)C)OCCN(C)C", "cid": 52437, "name": "Compound_52437", "mw": 386.45 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2[NH+]3CCOCC3)OC)C.[Cl-]", "cid": 52438, "name": "Compound_52438", "mw": 325.79 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2N3CCOCC3)OC)C", "cid": 52439, "name": "Compound_52439", "mw": 289.33 }, { "smiles": "C1CC2=C(C=CC3=C2C=CC4=CC=CC=C43)[C@H]([C@@H]1O)O", "cid": 52440, "name": "Compound_52440", "mw": 264.32 }, { "smiles": "CC[N+]12CCC(C[C@@H]1[C@H](C3=CC=NC4=CC=CC=C34)O)C(C2)C=C.[I-]", "cid": 52441, "name": "Compound_52441", "mw": 450.36 }, { "smiles": "CC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[I-]", "cid": 52443, "name": "Compound_52443", "mw": 480.39 }, { "smiles": "CC(=O)OC1=C(C2=C(C=C1)C3=C4C(=C2)C=CC5=C4C(=CC=C5)C=C3)OC(=O)C", "cid": 52444, "name": "Compound_52444", "mw": 368.39 }, { "smiles": "CC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O", "cid": 52445, "name": "Compound_52445", "mw": 281.35 }, { "smiles": "CCCCCC(=O)CCC1(C2CC3=C(C1(CCN2C)C)C=C(C=C3)O)C.CS(=O)(=O)O", "cid": 52446, "name": "Compound_52446", "mw": 453.65 }, { "smiles": "CCCCCC(=O)CCC1(C2CC3=C(C1(CCN2C)C)C=C(C=C3)O)C", "cid": 52447, "name": "Compound_52447", "mw": 357.54 }, { "smiles": "CC[NH+](CCOC1=C(C=C(C(=C1)C)OC(=O)C2=CC=CC=C2)C(C)C)CCCl.[Cl-]", "cid": 52449, "name": "Compound_52449", "mw": 440.41 }, { "smiles": "CCN(CCOC1=C(C=C(C(=C1)C)OC(=O)C2=CC=CC=C2)C(C)C)CCCl", "cid": 52450, "name": "Compound_52450", "mw": 403.95 }, { "smiles": "C1=CC=C(C=C1)CSC(=CC2=CC=CC=C2)C(=O)N", "cid": 52451, "name": "Compound_52451", "mw": 269.37 }, { "smiles": "CNC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC", "cid": 52452, "name": "Compound_52452", "mw": 251.28 }, { "smiles": "CC1=CC=C(C=C1)SC(=CC2=CC=CC=C2)C(=O)N", "cid": 52453, "name": "Compound_52453", "mw": 269.37 }, { "smiles": "CCN(CC)CCCC(C)OC(=O)C=CC1=CC=CC=C1", "cid": 52455, "name": "Compound_52455", "mw": 289.42 }, { "smiles": "CN(C)CCOC(=O)C(=CC1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC", "cid": 52457, "name": "Compound_52457", "mw": 355.43 }, { "smiles": "CN(C)CCOC(=O)C(=CC1=CC=C(C=C1)OC)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 52459, "name": "Compound_52459", "mw": 370.41 }, { "smiles": "CN(C)CCOC(=O)C(=CC1=CC=CC=C1)C2=CC=C(C=C2)OC", "cid": 52461, "name": "Compound_52461", "mw": 325.41 }, { "smiles": "CN(C)CCOC(=O)C(=CC1=CC=C(C=C1)OC)C2=CC=CC=C2", "cid": 52463, "name": "Compound_52463", "mw": 325.41 }, { "smiles": "CN(C)CCOC(=O)C(=CC1=CC=CC=C1)C2=CC=CC=C2", "cid": 52469, "name": "Compound_52469", "mw": 295.38 }, { "smiles": "CC(=O)NCC(=C(C#N)C#N)C1=CC=C(C=C1)SC", "cid": 52470, "name": "Compound_52470", "mw": 271.35 }, { "smiles": "CC1=CC(=CC(=C1O)Cl)N=O", "cid": 52483, "name": "Compound_52483", "mw": 171.58 }, { "smiles": "CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)C)O", "cid": 52485, "name": "Compound_52485", "mw": 335.45 }, { "smiles": "C1=CC(=C(C=C1Cl)CN=CCCCCC=NCC2=C(C=CC(=C2)Cl)O)O", "cid": 52486, "name": "Compound_52486", "mw": 393.31 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC=C3C=NNC4=CS(=O)(=O)C=C4", "cid": 52487, "name": "Compound_52487", "mw": 334.4 }, { "smiles": "C1=CC=C2C(=C1)C3=NN(C4=CC=CC(=C43)C2=O)C5=C6C=CC=C7C6=C(C=C5)C8=C(C7=O)C=C(C=C8)NC9=CC=CC1=C9C(=O)C2=CC=CC=C2C1=O", "cid": 52488, "name": "Compound_52488", "mw": 669.7 }, { "smiles": "C1=CC=C2C(=C1)C3=C(C=CC4=C3C(=CC=C4)C2=O)N5C6=CC=CC7=C6C(=N5)C8=CC=CC=C8C7=O", "cid": 52489, "name": "Compound_52489", "mw": 448.48 }, { "smiles": "CC1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)Br)S(=O)(=O)CCO", "cid": 52490, "name": "Compound_52490", "mw": 515.39 }, { "smiles": "C1=CC(=CC=C1NC2=C3C(=C(C=C2)NC4=CC=C(C=C4)O)C(=O)C5=C(C=CC(=C5C3=O)O)O)O", "cid": 52491, "name": "Compound_52491", "mw": 454.44 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C(=CC(=C3)NC5=CC=CC6=C5C(=O)C7=CC=CC=C7C6=O)C=CC=C4C2=O", "cid": 52492, "name": "Compound_52492", "mw": 451.48 }, { "smiles": "CC1=CC(=C(C(=C1)C)NC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O)C", "cid": 52493, "name": "Compound_52493", "mw": 341.41 }, { "smiles": "CC[NH+](CC)C(C)COC(=O)C1C2=CC=CC=C2CC3=CC=CC=C13.[Cl-]", "cid": 52494, "name": "Compound_52494", "mw": 373.92 }, { "smiles": "CCN(CC)C(C)COC(=O)C1C2=CC=CC=C2CC3=CC=CC=C13", "cid": 52495, "name": "Compound_52495", "mw": 337.46 }, { "smiles": "CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C5C(=C2OC)OCO5)OC)OC", "cid": 52499, "name": "Compound_52499", "mw": 369.42 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)O.O.O.O", "cid": 52500, "name": "Compound_52500", "mw": 382.44 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)O", "cid": 52501, "name": "Compound_52501", "mw": 328.39 }, { "smiles": "C1=CC(=CC=C1N)[As]=O.O.O", "cid": 52502, "name": "Compound_52502", "mw": 219.07 }, { "smiles": "CCCC[As](=O)(C(C)C)O", "cid": 52503, "name": "Compound_52503", "mw": 208.13 }, { "smiles": "C1=CC=C(C(=C1)Cl)[As](=O)(CC(COC2=C(C=C(C=C2)Cl)Cl)O)O", "cid": 52504, "name": "Compound_52504", "mw": 439.55 }, { "smiles": "C[As](=O)(C1=CC=C(C=C1)Cl)O", "cid": 52505, "name": "Compound_52505", "mw": 234.51 }, { "smiles": "CC(C)C[As](=O)(C(C)C)O", "cid": 52506, "name": "Compound_52506", "mw": 208.13 }, { "smiles": "CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.O.O.OS(=O)(=O)O", "cid": 52507, "name": "Compound_52507", "mw": 712.86 }, { "smiles": "C1CC2C[C@@H]1[C@H]3[C@@H]2CN(C3)NC(=O)C4=CC(=C(C=C4)Cl)S(=O)(=O)N", "cid": 52508, "name": "Compound_52508", "mw": 369.87 }, { "smiles": "CC[N+]12CCC(CC1[C@@H](C3=CC=NC4=CC=CC=C34)O)C(C2)C=C.[I-]", "cid": 52509, "name": "Compound_52509", "mw": 450.36 }, { "smiles": "CC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)[C@H](C2)C=C.[I-]", "cid": 52511, "name": "Compound_52511", "mw": 480.39 }, { "smiles": "C[N+]12CCC(C[C@@H]1[C@H](C3=CC=NC4=CC=CC=C34)O)C(C2)C=C.[I-]", "cid": 52513, "name": "Compound_52513", "mw": 436.34 }, { "smiles": "C[N+]12CCC(CC1[C@@H](C3=CC=NC4=CC=CC=C34)O)C(C2)C=C.[I-]", "cid": 52515, "name": "Compound_52515", "mw": 436.34 }, { "smiles": "CC1CC(C1C(=O)O)C(=O)O", "cid": 52519, "name": "Compound_52519", "mw": 158.15 }, { "smiles": "C1=CC=C(C=C1)C2N(OC(=O)N2C3=CC(=CC=C3)Cl)C4=CC=CC=C4", "cid": 52520, "name": "Compound_52520", "mw": 350.81 }, { "smiles": "CC(C)(C)OC(=O)C1CCCC2(O1)CC2", "cid": 52521, "name": "Compound_52521", "mw": 212.29 }, { "smiles": "C1CSCCO1.Cl[Hg]Cl", "cid": 52522, "name": "Compound_52522", "mw": 375.67 }, { "smiles": "CC1(C(C(C1OC(=O)C(Cl)(Cl)Cl)(C)C)OC(=O)C(Cl)(Cl)Cl)C", "cid": 52523, "name": "Compound_52523", "mw": 434.96 }, { "smiles": "CC1(C(=NNC(=O)N)C(C1=NNC(=O)N)(C)C)C", "cid": 52524, "name": "Compound_52524", "mw": 254.29 }, { "smiles": "C[NH+](C)CCCC1CCCCC2=C1C3=C(N2)C=CC(=C3)F.[Cl-]", "cid": 52525, "name": "Compound_52525", "mw": 324.87 }, { "smiles": "CN(C)CCCC1CCCCC2=C1C3=C(N2)C=CC(=C3)F", "cid": 52526, "name": "Compound_52526", "mw": 288.41 }, { "smiles": "C[NH+](C)CCCN1C2=C(CCCCC2)C3=CC=CC=C31.[Cl-]", "cid": 52527, "name": "Compound_52527", "mw": 306.88 }, { "smiles": "CN(C)CCCN1C2=C(CCCCC2)C3=CC=CC=C31", "cid": 52528, "name": "Compound_52528", "mw": 270.42 }, { "smiles": "COC1=CC=C(C=C1)C(=C2C=CC(=NO)C(=C2)Cl)C#N", "cid": 52529, "name": "Compound_52529", "mw": 286.72 }, { "smiles": "CN(C)C(=N)[NH2+]C1=CC=C(C=C1)Cl.[I-]", "cid": 52531, "name": "Compound_52531", "mw": 325.58 }, { "smiles": "CN(C)C(=NC1=CC=C(C=C1)Cl)N", "cid": 52532, "name": "Compound_52532", "mw": 197.67 }, { "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN=C(N)N", "cid": 52534, "name": "Compound_52534", "mw": 269.35 }, { "smiles": "C1C(NC2=CC=CC=C21)CCN=C(N)N", "cid": 52536, "name": "Compound_52536", "mw": 204.28 }, { "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)NCCC[NH+]1CCOCC1.CC(C(=O)[O-])O", "cid": 52537, "name": "Compound_52537", "mw": 500.77 }, { "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)NCCCN1CCOCC1", "cid": 52538, "name": "Compound_52538", "mw": 410.69 }, { "smiles": "CCCCCCCN=NCCCCCC", "cid": 52539, "name": "Compound_52539", "mw": 212.38 }, { "smiles": "CCN(CC)C(=S)SCCCCCCC(=O)O", "cid": 52540, "name": "Compound_52540", "mw": 277.45 }, { "smiles": "CC(C)(C(C(=O)C(C(C)(C)Br)Br)Br)Br", "cid": 52541, "name": "Compound_52541", "mw": 457.83 }, { "smiles": "COCC1CN(C(=O)O1)C2=CC=C(C=C2)OCC3=CC(=CC=C3)C#N", "cid": 52542, "name": "Compound_52542", "mw": 338.36 }, { "smiles": "C(CCl)N=NC(=N)N", "cid": 52545, "name": "Compound_52545", "mw": 134.57 }, { "smiles": "C[NH+](C)CCCCCC1=CNC2=CC=CC=C21.C(CCC(=O)[O-])CC(=O)O", "cid": 52546, "name": "Compound_52546", "mw": 376.5 }, { "smiles": "CN(C)CCCCCC1=CNC2=CC=CC=C21", "cid": 52547, "name": "Compound_52547", "mw": 230.36 }, { "smiles": "C[NH+](C)CCCC1=CNC2=CC=CC=C21.[Cl-]", "cid": 52548, "name": "Compound_52548", "mw": 238.76 }, { "smiles": "CN(C)CCCC1=CNC2=CC=CC=C21", "cid": 52549, "name": "Compound_52549", "mw": 202.3 }, { "smiles": "CC1=CC2=C(C=C1C)NC(=O)C2=O", "cid": 52550, "name": "Compound_52550", "mw": 175.19 }, { "smiles": "CCOCCN=CC1=CNC2=CC=CC=C21", "cid": 52551, "name": "Compound_52551", "mw": 216.28 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C(=N)CCO", "cid": 52552, "name": "Compound_52552", "mw": 188.23 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CC[NH2+]CCS.[Cl-]", "cid": 52553, "name": "Compound_52553", "mw": 256.8 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)CCNCCS", "cid": 52554, "name": "Compound_52554", "mw": 220.34 }, { "smiles": "COC1=CC=C(C=C1)C[NH2+]CCC2=CNC3=CC=CC=C32.[Cl-]", "cid": 52555, "name": "Compound_52555", "mw": 316.83 }, { "smiles": "COC1=CC=C(C=C1)CNCCC2=CNC3=CC=CC=C32", "cid": 52556, "name": "Compound_52556", "mw": 280.37 }, { "smiles": "CC(=O)NC(CC1=CN(C2=CC=CC=C21)C)C(=O)OC", "cid": 52557, "name": "Compound_52557", "mw": 274.32 }, { "smiles": "CC1=C(C2=C(N1)C=CC(=C2)Cl)CCC(=O)O", "cid": 52558, "name": "Compound_52558", "mw": 237.69 }, { "smiles": "CC1=CC2=C(C=C1)NC(=C2CCC(=O)O)C", "cid": 52559, "name": "Compound_52559", "mw": 217.27 }, { "smiles": "CCOC(=O)CCC1=C(NC2=C1C=C(C=C2)C)C", "cid": 52560, "name": "Compound_52560", "mw": 245.32 }, { "smiles": "CC1C(C2C=CC=CC2N1)CCC(=O)O", "cid": 52561, "name": "Compound_52561", "mw": 207.27 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C=NC3=CN=CC=C3", "cid": 52562, "name": "Compound_52562", "mw": 221.26 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C=NC3=CC=NC=C3", "cid": 52563, "name": "Compound_52563", "mw": 221.26 }, { "smiles": "C1CN(C2=C1C=CC(=C2)[N+](=O)[O-])C=O", "cid": 52564, "name": "Compound_52564", "mw": 192.17 }, { "smiles": "C1=CC(=CC(=C1)Cl)NC(=O)OC2=CC3=C(C=C2)NC=C3CC[NH3+].[Cl-]", "cid": 52565, "name": "Compound_52565", "mw": 366.25 }, { "smiles": "C1=CC(=CC(=C1)Cl)NC(=O)OC2=CC3=C(C=C2)NC=C3CCN", "cid": 52566, "name": "Compound_52566", "mw": 329.79 }, { "smiles": "CCN(CC)C(=O)OC1=CC2=C(C=C1)NC=C2CC[NH3+].CC(=O)[O-]", "cid": 52567, "name": "Compound_52567", "mw": 335.4 }, { "smiles": "CCN(CC)C(=O)OC1=CC2=C(C=C1)NC=C2CCN", "cid": 52568, "name": "Compound_52568", "mw": 275.35 }, { "smiles": "CNC(=O)OC1=CC2=C(C=C1)NC=C2CC[NH3+].[Cl-]", "cid": 52569, "name": "Compound_52569", "mw": 269.73 }, { "smiles": "CNC(=O)OC1=CC2=C(C=C1)NC=C2CCN", "cid": 52570, "name": "Compound_52570", "mw": 233.27 }, { "smiles": "C1=CC=C(C=C1)NC(=O)OC2=CC3=C(C=C2)NC=C3CC[NH3+].[Cl-]", "cid": 52571, "name": "Compound_52571", "mw": 331.8 }, { "smiles": "C1=CC=C(C=C1)NC(=O)OC2=CC3=C(C=C2)NC=C3CCN", "cid": 52572, "name": "Compound_52572", "mw": 295.34 }, { "smiles": "CCN(CC)CCN1CC2=CC=CC=C2C1", "cid": 52573, "name": "Compound_52573", "mw": 218.34 }, { "smiles": "CC(C)[NH+]1CC2=CC=CC=C2C1.[Cl-]", "cid": 52574, "name": "Compound_52574", "mw": 197.71 }, { "smiles": "CC(C)N1CC2=CC=CC=C2C1", "cid": 52575, "name": "Compound_52575", "mw": 161.25 }, { "smiles": "CN1CCN(CC1)CCCN2CC3CC=CCC3C2", "cid": 52576, "name": "Compound_52576", "mw": 263.43 }, { "smiles": "CCN(CC)CCN1CC2CC=CCC2C1", "cid": 52577, "name": "Compound_52577", "mw": 222.38 }, { "smiles": "CC[N+](C)(CC)CC[N+]1(CC2CC=CCC2C1)C.[I-].[I-]", "cid": 52578, "name": "Compound_52578", "mw": 506.25 }, { "smiles": "CCN(C1=CC=CC=C1)C2=NC(=NC(=N2)NC3=C4C(=CC(=C3)S(=O)(=O)[O-])C=C(C(=C4O)N=NC5=C(C=C(C=C5)C)S(=O)(=O)[O-])S(=O)(=O)[O-])Cl.[Na+].[Na+].[Na+]", "cid": 52581, "name": "Compound_52581", "mw": 816.14 }, { "smiles": "CCN(C1=CC=CC=C1)C2=NC(=NC(=N2)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C=C(C=C5)C)S(=O)(=O)O)S(=O)(=O)O)Cl", "cid": 52582, "name": "Compound_52582", "mw": 750.19 }, { "smiles": "C1=CC2=C(C=CC(=C2S(=O)(=O)O)N=NC3=C(C=C4C=C(C=CC4=C3O)NCC5=NC(=NC(=N5)Cl)Cl)S(=O)(=O)O)C(=C1)S(=O)(=O)O", "cid": 52583, "name": "Compound_52583", "mw": 715.53 }, { "smiles": "C1=CC2=C(C=CC(=C2O)S(=O)(=O)O)C(=C1)NC3=CC4=C(C=C3)C(=C(C=C4)S(=O)(=O)O)O", "cid": 52584, "name": "Compound_52584", "mw": 461.47 }, { "smiles": "CC(CN1CC2=C(C=CC3=C2C=CC4=C3CN(CO4)CC(C)Cl)OC1)Cl", "cid": 52585, "name": "Compound_52585", "mw": 395.33 }, { "smiles": "C1CCC(CC1)N2CC3=C(C=CC4=C3C=CC5=C4CN(CO5)C6CCCCC6)OC2", "cid": 52586, "name": "Compound_52586", "mw": 406.57 }, { "smiles": "C[NH+](C)C1[C@H](CCC2=CC=CC=C12)OC(=O)C3=CC=CC=C3.[Cl-]", "cid": 52587, "name": "Compound_52587", "mw": 331.84 }, { "smiles": "CN(C)C1[C@H](CCC2=CC=CC=C12)OC(=O)C3=CC=CC=C3", "cid": 52588, "name": "Compound_52588", "mw": 295.38 }, { "smiles": "C1=CC=C(C=C1)CSC2=C(C(=O)C3=CC=CC=C3C2=O)Cl", "cid": 52589, "name": "Compound_52589", "mw": 314.79 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C=C(C2=O)NC(CO)(CO)CO", "cid": 52590, "name": "Compound_52590", "mw": 277.28 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)CCO", "cid": 52591, "name": "Compound_52591", "mw": 236.65 }, { "smiles": "CC(C)CCNC1=C(C(=O)C2=CC=CC=C2C1=O)Cl", "cid": 52592, "name": "Compound_52592", "mw": 277.75 }, { "smiles": "C1=CC(=CC=C1C2=COC3=C2C=C(C=C3)N=CNN)N=C(N)N", "cid": 52595, "name": "Compound_52595", "mw": 308.35 }, { "smiles": "CC1=C(OC2=C1C=C(C=C2)C(=N)N)C=CC3=C(C4=C(O3)C=CC(=C4)C(=N)N)C", "cid": 52598, "name": "Compound_52598", "mw": 372.43 }, { "smiles": "C1=CC2=C(C=C1C(=N)N)C=C(O2)C=CC=CC=CC3=CC4=C(O3)C=CC(=C4)C(=N)N", "cid": 52599, "name": "Compound_52599", "mw": 396.45 }, { "smiles": "C1=CC2=C(C=C1C(=N)N)NC(=C2)C=CC3=CC4=C(O3)C=CC(=C4)C(=N)N", "cid": 52600, "name": "Compound_52600", "mw": 343.39 }, { "smiles": "C1=CC(=CC(=C1)OC2=CC=C(C=C2)C3=CC4=C(N3)C=C(C=C4)C(=N)N)C(=N)N", "cid": 52601, "name": "Compound_52601", "mw": 369.43 }, { "smiles": "C1CN=C(N1)C2=CC=C(C=C2)OC3=CC=C(C=C3)C4=CC5=C(N4)C=C(C=C5)C6=NCCN6", "cid": 52603, "name": "Compound_52603", "mw": 421.5 }, { "smiles": "C1CN=C(N1)C2=CC=C(C=C2)OC3=CC=C(C=C3)C=CC4=CC5=C(N4)C=C(C=C5)C6=NCCN6", "cid": 52604, "name": "Compound_52604", "mw": 447.54 }, { "smiles": "C1=CC(=CC=C1C=CC=CC2=CC3=C(O2)C=CC(=C3)C(=N)N)C(=N)N", "cid": 52606, "name": "Compound_52606", "mw": 330.39 }, { "smiles": "C1=CC(=CC=C1C2=CC3=C(O2)C=CC(=C3)C(=N)N)N=NNC4=CC=C(C=C4)C(=N)N", "cid": 52609, "name": "Compound_52609", "mw": 397.44 }, { "smiles": "C1=CC=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2.[Cl-]", "cid": 52610, "name": "Compound_52610", "mw": 283.76 }, { "smiles": "C1CCC(CC1)N2CCCS2(=O)=O", "cid": 52612, "name": "Compound_52612", "mw": 203.31 }, { "smiles": "CCCCCCCCCCCCN1CCCS1(=O)=O", "cid": 52613, "name": "Compound_52613", "mw": 289.48 }, { "smiles": "COC1=CC=C(C=C1)N2CCCS2(=O)=O", "cid": 52614, "name": "Compound_52614", "mw": 227.28 }, { "smiles": "CCC(CC)N1CCCS1(=O)=O", "cid": 52615, "name": "Compound_52615", "mw": 191.3 }, { "smiles": "CC(C)(C)CC(C)(C)N1CCCS1(=O)=O", "cid": 52616, "name": "Compound_52616", "mw": 233.38 }, { "smiles": "C1=CC2=C(C=CC=C2N=C=S)C(=C1)N=C=S", "cid": 52617, "name": "Compound_52617", "mw": 242.33 }, { "smiles": "CCOP(=O)(C(C(Cl)(Cl)Cl)OC(=O)CC(C)C)OCC", "cid": 52618, "name": "Compound_52618", "mw": 369.61 }, { "smiles": "C[NH+]1CC2CC(C1)CN(C2)CC3=CC=CC=C3.CS(O)(O)[O-]", "cid": 52620, "name": "Compound_52620", "mw": 328.48 }, { "smiles": "CN1CC2CC(C1)CN(C2)CC3=CC=CC=C3", "cid": 52621, "name": "Compound_52621", "mw": 230.36 }, { "smiles": "C[NH+](C)CCC(C1=CC=CC=C1)OC(=O)NC2=CC=CC=C2.[Cl-]", "cid": 52622, "name": "Compound_52622", "mw": 334.85 }, { "smiles": "CN(C)CCC(C1=CC=CC=C1)OC(=O)NC2=CC=CC=C2", "cid": 52623, "name": "Compound_52623", "mw": 298.39 }, { "smiles": "CC[N+](C)(CC)CC[N+]1(CC2CCCCC2C1)C.[I-].[I-]", "cid": 52624, "name": "Compound_52624", "mw": 508.27 }, { "smiles": "C1CC[NH+](CC1)C2(CC[NH+](CC2)CC=C3C4=CC=CC=C4C=CC5=CC=CC=C53)C(=O)N.[Cl-].[Cl-]", "cid": 52626, "name": "Compound_52626", "mw": 500.51 }, { "smiles": "C1CCN(CC1)C2(CCN(CC2)CC=C3C4=CC=CC=C4C=CC5=CC=CC=C53)C(=O)N", "cid": 52627, "name": "Compound_52627", "mw": 427.59 }, { "smiles": "CCOC(=O)C1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.Cl", "cid": 52628, "name": "Compound_52628", "mw": 467.46 }, { "smiles": "CCOC(=O)C1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl", "cid": 52629, "name": "Compound_52629", "mw": 431.0 }, { "smiles": "CNCCC1=CNC2=CC=CC=C21.C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O", "cid": 52630, "name": "Compound_52630", "mw": 392.43 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2NC(=O)ON=C(C(Cl)(Cl)Cl)N", "cid": 52631, "name": "Compound_52631", "mw": 346.6 }, { "smiles": "CC=CCC(CNCCN1CCOCC1)C2=CC=CC3=CC=CC=C32", "cid": 52634, "name": "Compound_52634", "mw": 338.5 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)NNC(=O)C3=CC=CC=C3Br", "cid": 52635, "name": "Compound_52635", "mw": 369.22 }, { "smiles": "COC1=CC=C(C=C1)C(=O)N=NC(=O)C2=CC=CC3=CC=CC=C32", "cid": 52636, "name": "Compound_52636", "mw": 318.33 }, { "smiles": "C1CNC(C2=CC=CC=C21)CC(=O)CCCCCCCCC(=O)CC3C4=CC=CC=C4CCN3", "cid": 52637, "name": "Compound_52637", "mw": 460.66 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C(C2C3=CC=CC=C3CCN2)C(C4C5=CC=CC=C5CCN4)C6=CC=CC=C6", "cid": 52638, "name": "Compound_52638", "mw": 502.66 }, { "smiles": "C1CN=C(N1)C2=CC(=CC=C2)OC3=CC=C(C=C3)C4=CC5=C(N4)C=C(C=C5)C6=NCCN6", "cid": 52639, "name": "Compound_52639", "mw": 421.5 }, { "smiles": "CCCCCC=CCC=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N", "cid": 52640, "name": "Compound_52640", "mw": 496.67 }, { "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)C(CC3=CC(=C(C=C3)O)[N+](=O)[O-])C(=O)O", "cid": 52641, "name": "Compound_52641", "mw": 356.29 }, { "smiles": "CC1=CC(=C(C=C1)N=CNSN(CC2=CC=CC=C2)CC3=CC=CC=C3)C", "cid": 52642, "name": "Compound_52642", "mw": 375.54 }, { "smiles": "CC(=O)C1=C(COC1=O)C2=CC(=C(C=C2)O)OC", "cid": 52646, "name": "Compound_52646", "mw": 248.23 }, { "smiles": "C1COC(=O)C1=CC2=CC=C(C=C2)OCC3=CC=CC=C3", "cid": 52647, "name": "Compound_52647", "mw": 280.32 }, { "smiles": "CCC1C(OC(C1=NNC(=O)N)(C)CC)C", "cid": 52648, "name": "Compound_52648", "mw": 227.31 }, { "smiles": "CC[NH+](CC)CCSCC(CC1CCCO1)C2=CC=CC3=CC=CC=C32.C(=O)(C(=O)[O-])O", "cid": 52649, "name": "Compound_52649", "mw": 461.62 }, { "smiles": "CCN(CC)CCSCC(CC1CCCO1)C2=CC=CC3=CC=CC=C32", "cid": 52650, "name": "Compound_52650", "mw": 371.59 }, { "smiles": "C1CC(OC1)COC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 52651, "name": "Compound_52651", "mw": 268.23 }, { "smiles": "CCNC(CC1=CC=CC=C1)C2=CC=CO2", "cid": 52652, "name": "Compound_52652", "mw": 215.3 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)OC(=O)C=CC(=O)OC3=CC4=CC=CC=C4C=C3", "cid": 52653, "name": "Compound_52653", "mw": 368.39 }, { "smiles": "C1CCC2CN(CC2C1)CCCN3CCOCC3", "cid": 52654, "name": "Compound_52654", "mw": 252.4 }, { "smiles": "C1CC2CCC1C[NH+](C2)CCC(CC3=CC=CC=C3)(C4=CC=CS4)O.[Cl-]", "cid": 52655, "name": "Compound_52655", "mw": 392.01 }, { "smiles": "C1CC2CCC1CN(C2)CCC(CC3=CC=CC=C3)(C4=CC=CS4)O", "cid": 52656, "name": "Compound_52656", "mw": 355.55 }, { "smiles": "CCCCC1=CC=C(C=C1)C(CC[NH+]2CC3CCC(C2)CC3)(C4=CC=CC=C4)O.[Cl-]", "cid": 52657, "name": "Compound_52657", "mw": 428.06 }, { "smiles": "CCCCC1=CC=C(C=C1)C(CCN2CC3CCC(C2)CC3)(C4=CC=CC=C4)O", "cid": 52658, "name": "Compound_52658", "mw": 391.6 }, { "smiles": "C1CCC(CC1)C(CC[NH+]2CCC3CCC(C3)C2)(C4=CC=CC=C4)O.[Cl-]", "cid": 52659, "name": "Compound_52659", "mw": 378.0 }, { "smiles": "C1CCC(CC1)C(CCN2CCC3CCC(C3)C2)(C4=CC=CC=C4)O", "cid": 52660, "name": "Compound_52660", "mw": 341.54 }, { "smiles": "C1CC2CCC([NH+](C1)C2)OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", "cid": 52661, "name": "Compound_52661", "mw": 371.91 }, { "smiles": "C1CC2CCC(N(C1)C2)OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 52662, "name": "Compound_52662", "mw": 335.45 }, { "smiles": "CC1(CCC2CCC[NH+]1C2)OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", "cid": 52663, "name": "Compound_52663", "mw": 385.94 }, { "smiles": "CC1(CCC2CCCN1C2)OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4", "cid": 52664, "name": "Compound_52664", "mw": 349.47 }, { "smiles": "CC(C)(C)C1CCC2(CC1)CCN(CC2)[NH+](C)C.[Cl-]", "cid": 52665, "name": "Compound_52665", "mw": 288.91 }, { "smiles": "CC(C)(C)C1CCC2(CC1)CCN(CC2)N(C)C", "cid": 52666, "name": "Compound_52666", "mw": 252.45 }, { "smiles": "CC(C)C1=CC=C(C=C1)[Si]23OCCN(CCO2)CCO3", "cid": 52669, "name": "Compound_52669", "mw": 293.44 }, { "smiles": "COC(=O)C(C=CC=CC=NC(=C(C#N)C(=O)OC)C1=CC=CC=C1)C#N", "cid": 52670, "name": "Compound_52670", "mw": 363.37 }, { "smiles": "C1CCCN(CC1)N=CC2=CC(=C(C=C2)Cl)[N+](=O)[O-]", "cid": 52671, "name": "Compound_52671", "mw": 281.74 }, { "smiles": "C1CC2=CC=CC=C2C(C3=CC=CC=C31)N4CC(C4)N", "cid": 52672, "name": "Compound_52672", "mw": 264.37 }, { "smiles": "C1CC2=CC=CC=C2C(C3=CC=CC=C31)N4CC(C4)NCC5=CC=CC=C5", "cid": 52673, "name": "Compound_52673", "mw": 354.5 }, { "smiles": "CC(C)(C)NC1CN(C1)C2C3=CC=CC=C3CCC4=CC=CC=C24", "cid": 52674, "name": "Compound_52674", "mw": 320.48 }, { "smiles": "CN(C)C1CN(C1)C2C3=CC=CC=C3CCC4=C2C=C(C=C4)Cl", "cid": 52675, "name": "Compound_52675", "mw": 326.87 }, { "smiles": "CNC1CN(C1)C2C3=CC=CC=C3CCC4=C2C=C(C=C4)Cl", "cid": 52676, "name": "Compound_52676", "mw": 312.84 }, { "smiles": "C1CCC(CC1)NC2CN(C2)C3C4=CC=CC=C4CCC5=CC=CC=C35", "cid": 52677, "name": "Compound_52677", "mw": 346.52 }, { "smiles": "CNC1CN(C1)C2C3=CC=CC=C3C4CC4C5=CC=CC=C25", "cid": 52678, "name": "Compound_52678", "mw": 290.41 }, { "smiles": "C1CC2=CC=CC=C2C(C3=CC=CC=C31)N4CC(C4)CN", "cid": 52679, "name": "Compound_52679", "mw": 278.4 }, { "smiles": "CN(C)C1CN(C1)C2C3=CC=CC=C3CCC4=CC=CC=C24", "cid": 52680, "name": "Compound_52680", "mw": 292.43 }, { "smiles": "CCNC1CN(C1)C2C3=CC=CC=C3CCC4=CC=CC=C24", "cid": 52681, "name": "Compound_52681", "mw": 292.43 }, { "smiles": "CC(C)NC1CN(C1)C2C3=CC=CC=C3CCC4=CC=CC=C24", "cid": 52682, "name": "Compound_52682", "mw": 306.45 }, { "smiles": "CCC1(CNC1=O)C2=CC=C(C=C2)N", "cid": 52683, "name": "Compound_52683", "mw": 190.25 }, { "smiles": "CCC1(CNC1=O)CC2=CC=CC=C2", "cid": 52684, "name": "Compound_52684", "mw": 189.26 }, { "smiles": "CCC1(CNC1=O)C2CCCCC2", "cid": 52685, "name": "Compound_52685", "mw": 181.28 }, { "smiles": "CC1=C(C2=CC(=C(C(=C2C(=C1C3=C(C4=C(C(=C(C=C4C(=C3C)C(C)C)O)O)C(=N)CC5=CC=CC=C5)O)O)C(=N)CC6=CC=CC=C6)O)O)C(C)C", "cid": 52686, "name": "Compound_52686", "mw": 696.84 }, { "smiles": "C1CSCN1N=O", "cid": 52687, "name": "Compound_52687", "mw": 118.16 }, { "smiles": "CC(CP(=O)(C)O)(C(=O)O)N", "cid": 52688, "name": "Compound_52688", "mw": 181.13 }, { "smiles": "CC(CC(=O)O)(N)P(=O)(O)O", "cid": 52689, "name": "Compound_52689", "mw": 183.1 }, { "smiles": "CN(C)C1CN(C1)C2C3=CC=CC=C3C4CC4C5=CC=CC=C25", "cid": 52690, "name": "Compound_52690", "mw": 304.44 }, { "smiles": "CC1(C2CCC1(C(=NOCC#C)C2)C)C", "cid": 52692, "name": "Compound_52692", "mw": 205.3 }, { "smiles": "C1C(C(=O)C2=CC=CC=C21)Cl", "cid": 52693, "name": "Compound_52693", "mw": 166.61 }, { "smiles": "C1=CC=C(C=C1)[C@@H](CBr)O", "cid": 52694, "name": "Compound_52694", "mw": 201.06 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)Cl", "cid": 52695, "name": "Compound_52695", "mw": 244.72 }, { "smiles": "CCC(C(=O)C1=CC=CC=C1)Br", "cid": 52696, "name": "Compound_52696", "mw": 227.1 }, { "smiles": "CCC(C(=O)C1=CC=CC=C1)Cl", "cid": 52697, "name": "Compound_52697", "mw": 182.65 }, { "smiles": "CN(CCCl)CCI", "cid": 52698, "name": "Compound_52698", "mw": 247.51 }, { "smiles": "CCCCCCC(=O)NCC(=O)NO", "cid": 52699, "name": "Compound_52699", "mw": 202.25 }, { "smiles": "CCCCCC(=O)NCC(=O)NO", "cid": 52700, "name": "Compound_52700", "mw": 188.23 }, { "smiles": "CC(C)CCC(=O)NCC(=O)NO", "cid": 52701, "name": "Compound_52701", "mw": 188.23 }, { "smiles": "C1CCC(CC1)C(=O)NCC(=O)NO", "cid": 52702, "name": "Compound_52702", "mw": 200.24 }, { "smiles": "C1CC[C@H]([C@@H](C1)NC(=O)CCBr)[Hg]Cl", "cid": 52705, "name": "Compound_52705", "mw": 469.17 }, { "smiles": "CCCCCC(=O)N[C@@H]1CCCC[C@H]1[Hg]Cl", "cid": 52706, "name": "Compound_52706", "mw": 432.36 }, { "smiles": "COCCC(=O)NC1CCCCC1[Hg]Cl", "cid": 52707, "name": "Compound_52707", "mw": 420.3 }, { "smiles": "C#CC1(CCCCC1)OC(C(Br)(Br)Br)O", "cid": 52708, "name": "Compound_52708", "mw": 404.92 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C", "cid": 52709, "name": "Compound_52709", "mw": 289.3 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=C(C=C2)N", "cid": 52711, "name": "Compound_52711", "mw": 366.38 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)CCl", "cid": 52712, "name": "Compound_52712", "mw": 323.74 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2Cl", "cid": 52713, "name": "Compound_52713", "mw": 385.81 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=C(C=C2)Cl", "cid": 52714, "name": "Compound_52714", "mw": 385.81 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)COC2=CC=C(C=C2)Cl", "cid": 52715, "name": "Compound_52715", "mw": 415.84 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)CC2=CC=C(C=C2)Cl", "cid": 52716, "name": "Compound_52716", "mw": 399.84 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2CC2", "cid": 52717, "name": "Compound_52717", "mw": 315.34 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C(C2CC2)C3=CC=CC=C3", "cid": 52718, "name": "Compound_52718", "mw": 405.46 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=C(C=C2)F", "cid": 52719, "name": "Compound_52719", "mw": 369.36 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2O", "cid": 52720, "name": "Compound_52720", "mw": 367.37 }, { "smiles": "CC(C)CC1=CC=C(C=C1)C(=O)OCCNC(C)CC2=CC(=CC=C2)C(F)(F)F", "cid": 52721, "name": "Compound_52721", "mw": 407.48 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC3=CC=CC=C32", "cid": 52723, "name": "Compound_52723", "mw": 401.43 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC3=CC=CC=C3C=C2", "cid": 52724, "name": "Compound_52724", "mw": 401.43 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=C(C=C2)[N+](=O)[O-]", "cid": 52725, "name": "Compound_52725", "mw": 396.37 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)CC2=CC=CC=C2", "cid": 52726, "name": "Compound_52726", "mw": 365.4 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)OCCNC(C)CC2=CC(=CC=C2)C(F)(F)F", "cid": 52727, "name": "Compound_52727", "mw": 393.45 }, { "smiles": "CCC(=O)OCCNC(C)CC1=CC(=CC=C1)C(F)(F)F", "cid": 52729, "name": "Compound_52729", "mw": 303.32 }, { "smiles": "CC1=CC=C(C=C1)C(=O)OCCNC(C)CC2=CC(=CC=C2)C(F)(F)F", "cid": 52730, "name": "Compound_52730", "mw": 365.39 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC(=CC=C2)C(F)(F)F", "cid": 52731, "name": "Compound_52731", "mw": 419.37 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 52732, "name": "Compound_52732", "mw": 441.45 }, { "smiles": "C1=CSC(=C1)C=NCCO", "cid": 52733, "name": "Compound_52733", "mw": 155.22 }, { "smiles": "C1=CC=C(C=C1)CN2C=CC=C2C(=C(C#N)C#N)C#N", "cid": 52734, "name": "Compound_52734", "mw": 258.28 }, { "smiles": "C1=CC(=C(C(=C1)Cl)COCC2=C(C=CC=C2Cl)Cl)Cl", "cid": 52735, "name": "Compound_52735", "mw": 336.04 }, { "smiles": "C1=CC(=CC=C1CSC#N)OC2=CC=C(C=C2)CSC#N", "cid": 52736, "name": "Compound_52736", "mw": 312.42 }, { "smiles": "CC(C1=CC=C(C=C1)OC2CCCCC2)NCC=C", "cid": 52737, "name": "Compound_52737", "mw": 259.39 }, { "smiles": "CCC1=CC=CC2=C1C3=NC4=C(C=C3C=C2)C5=CC=CC=C5C=C4", "cid": 52738, "name": "Compound_52738", "mw": 307.4 }, { "smiles": "CC(CC=C1C2=CC=CC=C2CCC3=CC=CC=C31)[NH+](C)C.[Cl-]", "cid": 52739, "name": "Compound_52739", "mw": 327.9 }, { "smiles": "CC(CC=C1C2=CC=CC=C2CCC3=CC=CC=C31)N(C)C", "cid": 52740, "name": "Compound_52740", "mw": 291.44 }, { "smiles": "CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)COCCCCC)O)O)C(=O)O", "cid": 52741, "name": "Compound_52741", "mw": 458.51 }, { "smiles": "CC1=C(C2=C(C(=C1O)C(=O)C)OC3=CC(=O)C(C(=O)C32)C(=O)C)O", "cid": 52742, "name": "Compound_52742", "mw": 330.29 }, { "smiles": "[B-](F)(F)(F)F.C1=CC=C2C(=C1)C3=C(C=CC=C3OC2=O)[N+]#N", "cid": 52743, "name": "Compound_52743", "mw": 310.02 }, { "smiles": "CCN(CC)CCCN1CCC2=CC=CC=C2S(=O)(=O)C3=CC=CC=C31", "cid": 52745, "name": "Compound_52745", "mw": 372.53 }, { "smiles": "C1CCN(CC1)CCCN2CCC3=CC=CC=C3S(=O)(=O)C4=CC=CC=C42", "cid": 52746, "name": "Compound_52746", "mw": 384.55 }, { "smiles": "C1CCN(C1)CCCN2CCC3=CC=CC=C3S(=O)(=O)C4=CC=CC=C42", "cid": 52747, "name": "Compound_52747", "mw": 370.52 }, { "smiles": "CNC1CN(C1)C2C3=CC=CC=C3CSC4=C2C=C(C=C4)OC", "cid": 52748, "name": "Compound_52748", "mw": 326.47 }, { "smiles": "C(C(C(C(C(CN=C=S)O)O)O)O)N=C=S", "cid": 52749, "name": "Compound_52749", "mw": 264.33 }, { "smiles": "CC(=O)OC(CN=C=S)C(C(C(CN=C=S)OC(=O)C)OC(=O)C)OC(=O)C", "cid": 52750, "name": "Compound_52750", "mw": 432.48 }, { "smiles": "C1=CC=C(C=C1)[NH-].C1=CC=C(C=C1)[NH-].[Hg+2]", "cid": 52751, "name": "Compound_52751", "mw": 384.83 }, { "smiles": "CCC(COCOCC(CC)[N+](=O)[O-])[N+](=O)[O-]", "cid": 52752, "name": "Compound_52752", "mw": 250.25 }, { "smiles": "C(C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)SCSCC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "cid": 52753, "name": "Compound_52753", "mw": 604.88 }, { "smiles": "CN(C)CNC1=CC=C(C=C1)Cl", "cid": 52754, "name": "Compound_52754", "mw": 184.67 }, { "smiles": "CN(C)C(NC1=CC=CC=C1)(Cl)Cl", "cid": 52755, "name": "Compound_52755", "mw": 219.11 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)C[NH+]3C=CN=C3.[Cl-]", "cid": 52756, "name": "Compound_52756", "mw": 272.74 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)CN3C=CN=C3", "cid": 52757, "name": "Compound_52757", "mw": 236.27 }, { "smiles": "C1=CC=C(C=C1)CCC2=CC=C(C=C2)C(=O)CN3C=CN=C3", "cid": 52758, "name": "Compound_52758", "mw": 290.37 }, { "smiles": "CC1=CC(=C(C(=C1C)C(=O)CN2C=CN=C2)C)C", "cid": 52759, "name": "Compound_52759", "mw": 242.32 }, { "smiles": "CC1=C(C(=C(C(=C1C)C)C(=O)CN2C=CN=C2)C)C", "cid": 52760, "name": "Compound_52760", "mw": 256.35 }, { "smiles": "CC1=C(C(=C(C(=C1C(=O)CN2C=CN=C2)C)C)Br)C", "cid": 52761, "name": "Compound_52761", "mw": 321.22 }, { "smiles": "CSC1=CC=C(C=C1)C(=O)CN2C=CN=C2", "cid": 52762, "name": "Compound_52762", "mw": 232.31 }, { "smiles": "CCSC1=CC=C(C=C1)C(=O)CN2C=CN=C2", "cid": 52763, "name": "Compound_52763", "mw": 246.33 }, { "smiles": "CCCSC1=CC=C(C=C1)C(=O)CN2C=CN=C2", "cid": 52764, "name": "Compound_52764", "mw": 260.36 }, { "smiles": "CC(C)SC1=CC=C(C=C1)C(=O)CN2C=CN=C2", "cid": 52765, "name": "Compound_52765", "mw": 260.36 }, { "smiles": "CCCCSC1=CC=C(C=C1)C(=O)CN2C=CN=C2", "cid": 52766, "name": "Compound_52766", "mw": 274.39 }, { "smiles": "CC(C)CCSC1=CC=C(C=C1)C(=O)CN2C=CN=C2", "cid": 52767, "name": "Compound_52767", "mw": 288.42 }, { "smiles": "C1=CC=C(C=C1)SC2=CC=CC=C2C(=O)CN3C=CN=C3", "cid": 52768, "name": "Compound_52768", "mw": 294.38 }, { "smiles": "C1=CC=C(C=C1)SC2=CC=CC(=C2)C(=O)CN3C=CN=C3", "cid": 52769, "name": "Compound_52769", "mw": 294.38 }, { "smiles": "C1=CC=C(C=C1)SC2=CC=C(C=C2)C(=O)CN3C=CN=C3", "cid": 52770, "name": "Compound_52770", "mw": 294.38 }, { "smiles": "CC(C)(C(C1=CC=C(C=C1)CCC2=CC=CC=C2)O)[NH+]3C=CN=C3.[Cl-]", "cid": 52771, "name": "Compound_52771", "mw": 356.9 }, { "smiles": "CC(C)(C(C1=CC=C(C=C1)CCC2=CC=CC=C2)O)N3C=CN=C3", "cid": 52772, "name": "Compound_52772", "mw": 320.44 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2C(C[NH+]3C=CN=C3)O.[Cl-]", "cid": 52773, "name": "Compound_52773", "mw": 300.79 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2C(CN3C=CN=C3)O", "cid": 52774, "name": "Compound_52774", "mw": 264.33 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)C(C[NH+]3C=CN=C3)O.[Cl-]", "cid": 52775, "name": "Compound_52775", "mw": 300.79 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)C(CN3C=CN=C3)O", "cid": 52776, "name": "Compound_52776", "mw": 264.33 }, { "smiles": "C1=CC(=CC=C1C(=O)C[NH+]2C=CN=C2)O.[Cl-]", "cid": 52777, "name": "Compound_52777", "mw": 238.67 }, { "smiles": "C1=CC(=CC=C1C(=O)CN2C=CN=C2)O", "cid": 52778, "name": "Compound_52778", "mw": 202.21 }, { "smiles": "C1=CC(=C(C=C1C(=O)C[NH+]2C=CN=C2)O)O.[Cl-]", "cid": 52779, "name": "Compound_52779", "mw": 254.67 }, { "smiles": "C1=CC(=C(C=C1C(=O)CN2C=CN=C2)O)O", "cid": 52780, "name": "Compound_52780", "mw": 218.21 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)CCC2=CC=CC=C2", "cid": 52782, "name": "Compound_52782", "mw": 379.42 }, { "smiles": "CN1CCCCC1CCC2CCC3=CC=CC=C3CC4=CC=CC=C24", "cid": 52783, "name": "Compound_52783", "mw": 333.52 }, { "smiles": "C1=CC=C(C=C1)N(C=O)[Hg]Cl", "cid": 52786, "name": "Compound_52786", "mw": 356.17 }, { "smiles": "CC(C)N[NH3+].[Cl-]", "cid": 52788, "name": "Compound_52788", "mw": 110.59 }, { "smiles": "CC(C)NN", "cid": 52789, "name": "Compound_52789", "mw": 74.13 }, { "smiles": "COC1=CC=CC(=C1)C(=O)NNC(=O)C2=CC=CC3=CC=CC=C32", "cid": 52790, "name": "Compound_52790", "mw": 320.35 }, { "smiles": "CCC[NH2+]NC1=CC=CC=C1.[Cl-]", "cid": 52791, "name": "Compound_52791", "mw": 186.69 }, { "smiles": "CCCNNC1=CC=CC=C1", "cid": 52792, "name": "Compound_52792", "mw": 150.22 }, { "smiles": "CC1=CN=C(N=C1NN)NN", "cid": 52794, "name": "Compound_52794", "mw": 154.18 }, { "smiles": "CC1=CC(=NC(=N1)NN)NN", "cid": 52796, "name": "Compound_52796", "mw": 154.18 }, { "smiles": "CCCCCN[NH3+].OS(=O)(=O)[O-]", "cid": 52797, "name": "Compound_52797", "mw": 200.26 }, { "smiles": "CCCN[NH3+].OS(=O)(=O)[O-]", "cid": 52799, "name": "Compound_52799", "mw": 172.21 }, { "smiles": "C1=CN=C(N=C1NN)NN", "cid": 52801, "name": "Compound_52801", "mw": 140.15 }, { "smiles": "C1=C(N=C(N=C1NN)NN)NN", "cid": 52803, "name": "Compound_52803", "mw": 170.18 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)N[N+](C)(C)C.[I-]", "cid": 52804, "name": "Compound_52804", "mw": 388.21 }, { "smiles": "CC(CC(=O)N)C1=CC(=C(C=C1)OC)OC", "cid": 52808, "name": "Compound_52808", "mw": 223.27 }, { "smiles": "CC(CO)NC(=O)CCC1=CC2=C(C=C1)OCO2", "cid": 52809, "name": "Compound_52809", "mw": 251.28 }, { "smiles": "C1=CC(=CC=C1CCC(=O)NN=C(N)N)C=O", "cid": 52811, "name": "Compound_52811", "mw": 234.26 }, { "smiles": "CC1=C(C=CC(=C1)N(CCCl)CCCl)C2N(CCN2CC3=CC=CC=C3OC)CC4=CC=CC=C4OC", "cid": 52812, "name": "Compound_52812", "mw": 542.55 }, { "smiles": "C1CN(C(N1C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4", "cid": 52813, "name": "Compound_52813", "mw": 334.85 }, { "smiles": "CCCCN1CCN(C1CCC)CCCC", "cid": 52814, "name": "Compound_52814", "mw": 226.41 }, { "smiles": "C1CN(C(N1C2=CC=CC=C2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=CC=C4", "cid": 52815, "name": "Compound_52815", "mw": 369.3 }, { "smiles": "CCN1CCN(C1C2=CC=CC=C2)CC", "cid": 52816, "name": "Compound_52816", "mw": 204.32 }, { "smiles": "C1CN(C(N1C2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4", "cid": 52817, "name": "Compound_52817", "mw": 345.4 }, { "smiles": "CC(=O)NC1=NC(=O)C(=CC2=CC=C(C=C2)[N+](=O)[O-])N1C", "cid": 52818, "name": "Compound_52818", "mw": 288.26 }, { "smiles": "CC[N+](C)(CC)CCO[Si]1(CCCCC1)C2=CC=C(C=C2)Cl.[I-]", "cid": 52821, "name": "Compound_52821", "mw": 467.89 }, { "smiles": "C1CN(CCC12COC3=CC=CC=C23)CCCC(=O)C4=CC=C(C=C4)F", "cid": 52823, "name": "Compound_52823", "mw": 353.44 }, { "smiles": "COC1=CC=CC2=C1OCC23CC[NH+](CC3)CCCC(=O)C4=CC=C(C=C4)F.[Cl-]", "cid": 52824, "name": "Compound_52824", "mw": 419.92 }, { "smiles": "COC1=CC=CC2=C1OCC23CCN(CC3)CCCC(=O)C4=CC=C(C=C4)F", "cid": 52825, "name": "Compound_52825", "mw": 383.46 }, { "smiles": "COC1C2(CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4O1.C(=O)(C(=O)[O-])O", "cid": 52826, "name": "Compound_52826", "mw": 473.5 }, { "smiles": "COC1C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4O1", "cid": 52827, "name": "Compound_52827", "mw": 383.46 }, { "smiles": "C1CN(CCC1(CO)C2=CC=CC=C2O)CCCC(=O)C3=CC=C(C=C3)F", "cid": 52828, "name": "Compound_52828", "mw": 371.45 }, { "smiles": "COC1=CC=CC(=C1O)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)CO", "cid": 52829, "name": "Compound_52829", "mw": 401.48 }, { "smiles": "CCCCCCCCC1=CC(=C(C(=C1)Cl)O)Cl", "cid": 52833, "name": "Compound_52833", "mw": 275.22 }, { "smiles": "CCCCCCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)CCCCCCCCCCCCCCCC", "cid": 52834, "name": "Compound_52834", "mw": 607.06 }, { "smiles": "CCCCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)CCCCCCCCCCCCCC", "cid": 52835, "name": "Compound_52835", "mw": 550.96 }, { "smiles": "CCOC1=CC=C(C=C1)C(=N)[NH+](C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]", "cid": 52836, "name": "Compound_52836", "mw": 364.47 }, { "smiles": "CCOC1=CC=C(C=C1)C(=N)N(C)C", "cid": 52837, "name": "Compound_52837", "mw": 192.26 }, { "smiles": "C1C(COC(O1)C2=CC=CC=C2)(CNCC3=CC=CC=C3)N", "cid": 52838, "name": "Compound_52838", "mw": 298.39 }, { "smiles": "C1C(COC(O1)C2=CC=C(C=C2)Cl)N", "cid": 52839, "name": "Compound_52839", "mw": 213.66 }, { "smiles": "CCC1(COC(OC1)C2=CC=C(C=C2)Cl)N", "cid": 52840, "name": "Compound_52840", "mw": 241.72 }, { "smiles": "CC1(COCOC1)N=CC2=CC=CC=C2", "cid": 52841, "name": "Compound_52841", "mw": 205.26 }, { "smiles": "CC[NH+](CC)CC1COC(O1)(CC2=CC=CC=C2)CC3=CC=CC=C3.[Cl-]", "cid": 52842, "name": "Compound_52842", "mw": 375.94 }, { "smiles": "CCN(CC)CC1COC(O1)(CC2=CC=CC=C2)CC3=CC=CC=C3", "cid": 52843, "name": "Compound_52843", "mw": 339.48 }, { "smiles": "CC[NH+](CC)CC1COC(O1)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 52844, "name": "Compound_52844", "mw": 347.89 }, { "smiles": "CCN(CC)CC1COC(O1)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 52845, "name": "Compound_52845", "mw": 311.43 }, { "smiles": "CC1(OCC(O1)CSC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)C", "cid": 52846, "name": "Compound_52846", "mw": 396.55 }, { "smiles": "CC1COC(O1)C(C)CC2=CC=C(C=C2)C(C)C", "cid": 52847, "name": "Compound_52847", "mw": 248.37 }, { "smiles": "C1C(OC(O1)C2=CC=C(C=C2)Cl)CO", "cid": 52848, "name": "Compound_52848", "mw": 214.65 }, { "smiles": "[B-](F)(F)(F)F.CCCCC[NH2+]CCCCC", "cid": 52849, "name": "Compound_52849", "mw": 245.11 }, { "smiles": "CCCCCCCCCCCCCCSCCSCCCCCCCCCCCCCC", "cid": 52850, "name": "Compound_52850", "mw": 486.96 }, { "smiles": "CCCCCCCCCCSCCCCCSCCCCCCCCCC", "cid": 52851, "name": "Compound_52851", "mw": 416.83 }, { "smiles": "CCCCOP(=O)(C(CCC)OP1SCCS1)OCCCC", "cid": 52852, "name": "Compound_52852", "mw": 388.47 }, { "smiles": "CCCCN(CCCC)P1SCCS1", "cid": 52853, "name": "Compound_52853", "mw": 251.4 }, { "smiles": "CC1=[NH+]C=C2CSSCC2=C1O.[Cl-]", "cid": 52854, "name": "Compound_52854", "mw": 235.76 }, { "smiles": "CC1=NC=C2CSSCC2=C1O", "cid": 52855, "name": "Compound_52855", "mw": 199.3 }, { "smiles": "CC1=CC=C(C=C1)C2OCC(CO2)O", "cid": 52856, "name": "Compound_52856", "mw": 194.23 }, { "smiles": "CCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)CCCCCCCCCCCC", "cid": 52857, "name": "Compound_52857", "mw": 494.85 }, { "smiles": "CCCC[Sn]CCCC.CCCC[Sn]CCCC.C1=C(C(=CC(=C1Cl)Cl)Cl)O.C1=C(C(=CC(=C1Cl)Cl)Cl)O.O", "cid": 52858, "name": "Compound_52858", "mw": 878.8 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C5C(=CC(=C43)C=C2)C=CC=C5F", "cid": 52859, "name": "Compound_52859", "mw": 270.31 }, { "smiles": "CCCCCCCCCCS(=O)(=O)CCS(=O)(=O)CCCCCCCCCC", "cid": 52860, "name": "Compound_52860", "mw": 438.74 }, { "smiles": "C[N+]1=C(NC2=CC=CC=C21)SC.[Cl-]", "cid": 52861, "name": "Compound_52861", "mw": 214.72 }, { "smiles": "C[N+]1=C(NC2=CC(=C(C=C21)OC)OC)SC.[Cl-]", "cid": 52863, "name": "Compound_52863", "mw": 274.77 }, { "smiles": "CN(C)CCCSC1=NC2=CC(=C(C=C2N1)OC)OC", "cid": 52865, "name": "Compound_52865", "mw": 295.41 }, { "smiles": "CCOC1=C(N=CC=C1)[N+](=O)[O-]", "cid": 52866, "name": "Compound_52866", "mw": 168.15 }, { "smiles": "C1=CC(=CC(=C1)Cl)C=NCCCCCCN=CC2=CC(=CC=C2)Cl", "cid": 52867, "name": "Compound_52867", "mw": 361.32 }, { "smiles": "C1OC2=CC=CC(=C2O1)C=NCCCCCCN=CC3=C4C(=CC=C3)OCO4", "cid": 52868, "name": "Compound_52868", "mw": 380.44 }, { "smiles": "CCCCC(CC)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 52869, "name": "Compound_52869", "mw": 279.85 }, { "smiles": "CCCCC(CC)C(=O)OCCN(CC)CC", "cid": 52870, "name": "Compound_52870", "mw": 243.39 }, { "smiles": "CC[NH+](CC)CCOC(=O)C(CCC(C)C)C1=CC=CC=C1.[Cl-]", "cid": 52871, "name": "Compound_52871", "mw": 341.92 }, { "smiles": "CCN(CC)CCOC(=O)C(CCC(C)C)C1=CC=CC=C1", "cid": 52872, "name": "Compound_52872", "mw": 305.46 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C=CC(=O)CCC(=O)O", "cid": 52873, "name": "Compound_52873", "mw": 254.28 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C=CC(=O)CCC(=O)O", "cid": 52874, "name": "Compound_52874", "mw": 249.22 }, { "smiles": "CC(C)(C)CC(C=CC1=C(C2=C(C=C1)OCO2)Cl)O", "cid": 52875, "name": "Compound_52875", "mw": 282.77 }, { "smiles": "CC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2Cl)Cl)C3=CC=C(C=C3)C", "cid": 52876, "name": "Compound_52876", "mw": 349.22 }, { "smiles": "CCN(CC)CCN1C(=O)C(NC1=O)(CC(C)C)C2CCCCC2", "cid": 52877, "name": "Compound_52877", "mw": 337.51 }, { "smiles": "CCN(CC)CCN1C(=O)C(NC1=O)(C)C2CCCCC2", "cid": 52878, "name": "Compound_52878", "mw": 295.43 }, { "smiles": "CCN(CC)CCN1C(=O)C(NC1=O)(C2CCCCC2)C3CCSC3", "cid": 52879, "name": "Compound_52879", "mw": 367.56 }, { "smiles": "C1CCC(CC1)C2(C(=O)NC(=O)N2)C3CCSC3", "cid": 52880, "name": "Compound_52880", "mw": 268.38 }, { "smiles": "C1CCC(CC1)C2(C(=O)NC(=O)N2)C3CCCCC3", "cid": 52881, "name": "Compound_52881", "mw": 264.37 }, { "smiles": "CCN(CC)CCN1C(=O)C(NC1=O)(C2CCCCC2)C3CCCCC3", "cid": 52882, "name": "Compound_52882", "mw": 363.55 }, { "smiles": "CCN(CC)CCCN1C(=O)C(NC1=O)(C2CCCCC2)C3CCCCC3", "cid": 52883, "name": "Compound_52883", "mw": 377.57 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)NNC(=O)C3=CC(=CC=C3)F", "cid": 52884, "name": "Compound_52884", "mw": 308.31 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)NNC(=O)C3=CC=C(C=C3)F", "cid": 52885, "name": "Compound_52885", "mw": 308.31 }, { "smiles": "C1CN(C=N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3", "cid": 52886, "name": "Compound_52886", "mw": 265.36 }, { "smiles": "CCCCCCCCCC1=NC(CN1C(C)C)(C)C", "cid": 52887, "name": "Compound_52887", "mw": 266.47 }, { "smiles": "CCCCCCCCCCCC1=NC(CN1C(C)C)(C)C", "cid": 52888, "name": "Compound_52888", "mw": 294.53 }, { "smiles": "CCCCCCCCCC1=NC(CN1C2=CC=CC=C2)(C)C", "cid": 52889, "name": "Compound_52889", "mw": 300.49 }, { "smiles": "CCCCCCCCCC1=NC(CN1CCO)(C)C", "cid": 52890, "name": "Compound_52890", "mw": 268.44 }, { "smiles": "CCCCCCCCCC1=NC(CN1C(C)(C)CO)(C)C", "cid": 52891, "name": "Compound_52891", "mw": 296.5 }, { "smiles": "CCCCCCCCCC1=NC(CN1CC(C)O)(C)C", "cid": 52892, "name": "Compound_52892", "mw": 282.47 }, { "smiles": "CCCCCCCCCCCC1=NC(CN1CC(C)O)(C)C", "cid": 52893, "name": "Compound_52893", "mw": 310.53 }, { "smiles": "C1CN=C([NH2+]1)CC2=CNC3=CC=CC=C32.[Cl-]", "cid": 52894, "name": "Compound_52894", "mw": 235.72 }, { "smiles": "C1CN=C(N1)SCC(=O)C2=CC=CC=C2", "cid": 52896, "name": "Compound_52896", "mw": 220.3 }, { "smiles": "CC1=CC(=C2C(=C1)C(=CN2)CC(=O)O)C", "cid": 52897, "name": "Compound_52897", "mw": 203.24 }, { "smiles": "CC1=C(C2=C(N1)C=CC(=C2)OC)CC[NH3+].[Cl-]", "cid": 52898, "name": "Compound_52898", "mw": 240.73 }, { "smiles": "CC1=C(C2=C(N1)C=CC(=C2)OC)CCN", "cid": 52899, "name": "Compound_52899", "mw": 204.27 }, { "smiles": "CN(C)NC(=O)C1=CC2=C(N1)C=CC(=C2)OCC3=CC=CC=C3", "cid": 52900, "name": "Compound_52900", "mw": 309.37 }, { "smiles": "CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)C(=O)C)CCN(C)C.Cl", "cid": 52901, "name": "Compound_52901", "mw": 338.84 }, { "smiles": "CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)C(=O)C)CCN(C)C", "cid": 52902, "name": "Compound_52902", "mw": 302.37 }, { "smiles": "CN(C)C1=CC=C(C=C1)C=C2C=NC3=CC=CC=C32", "cid": 52904, "name": "Compound_52904", "mw": 248.33 }, { "smiles": "C[NH+](C)CCCCC1=CNC2=CC=CC=C21.[Cl-]", "cid": 52905, "name": "Compound_52905", "mw": 252.79 }, { "smiles": "CN(C)CCCCC1=CNC2=CC=CC=C21", "cid": 52906, "name": "Compound_52906", "mw": 216.33 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N3N=C4C=CC5=C(C4=N3)C=C(C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N.[K+].[K+]", "cid": 52907, "name": "Compound_52907", "mw": 572.71 }, { "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N3N=C4C=CC5=C(C4=N3)C=C(C=C5S(=O)(=O)O)S(=O)(=O)O)N", "cid": 52908, "name": "Compound_52908", "mw": 496.53 }, { "smiles": "C1=CC(=CC=C1C2=CC(=C(C=C2)N)S(=O)(=O)[O-])N3N=C4C=CC5=C(C4=N3)C=C(C=C5S(=O)(=O)[O-])S(=O)(=O)[O-].[K+].[K+].[K+]", "cid": 52909, "name": "Compound_52909", "mw": 690.86 }, { "smiles": "C1=CC(=CC=C1C2=CC(=C(C=C2)N)S(=O)(=O)O)N3N=C4C=CC5=C(C4=N3)C=C(C=C5S(=O)(=O)O)S(=O)(=O)O", "cid": 52910, "name": "Compound_52910", "mw": 576.59 }, { "smiles": "CCCCCCC[NH2+]C1CCCC2=C1C=CC(=C2)OC.[Cl-]", "cid": 52911, "name": "Compound_52911", "mw": 311.9 }, { "smiles": "CCSC1=C(C=[NH+]C=C1)C(=O)O.[Br-]", "cid": 52912, "name": "Compound_52912", "mw": 264.14 }, { "smiles": "CCSC1=C(C=NC=C1)C(=O)O", "cid": 52913, "name": "Compound_52913", "mw": 183.23 }, { "smiles": "CS(=O)(=O)[O-].C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=C(C=C4)CCCCCCCCC(=O)N", "cid": 52914, "name": "Compound_52914", "mw": 521.68 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCCCCCC(=O)N", "cid": 52915, "name": "Compound_52915", "mw": 425.58 }, { "smiles": "CCCCCCCCC(=O)NC1=NC=NC2=C1NC=N2", "cid": 52916, "name": "Compound_52916", "mw": 275.36 }, { "smiles": "C1CC2CC1CC2[NH2+]C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.[Cl-]", "cid": 52917, "name": "Compound_52917", "mw": 348.32 }, { "smiles": "C1CC2CC1CC2NC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "cid": 52918, "name": "Compound_52918", "mw": 311.86 }, { "smiles": "CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Cl", "cid": 52919, "name": "Compound_52919", "mw": 530.12 }, { "smiles": "CN(C)CCN1C(=O)C(NC1=O)(C2CCCCC2)C3CCCCC3", "cid": 52920, "name": "Compound_52920", "mw": 335.49 }, { "smiles": "CCCCCCCC(C1=CC=CC=C1)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 52921, "name": "Compound_52921", "mw": 369.98 }, { "smiles": "CCCCCCCC(C1=CC=CC=C1)C(=O)OCCN(CC)CC", "cid": 52922, "name": "Compound_52922", "mw": 333.52 }, { "smiles": "CC(C)C(C(=O)NCC(=O)N(C)C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2Cl)[NH3+].[Cl-]", "cid": 52924, "name": "Compound_52924", "mw": 472.8 }, { "smiles": "CC(C)C(C(=O)NCC(=O)N(C)C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2Cl)N", "cid": 52925, "name": "Compound_52925", "mw": 436.34 }, { "smiles": "CCC1C(=O)NC2=C(C=C(C=C2)Cl)C3=[N+]1CCC4=CC(=C(C=C43)OC)OC.[Br-]", "cid": 52926, "name": "Compound_52926", "mw": 465.78 }, { "smiles": "C1[C@@H](O[C@@H](C1O)CO)N2C=C(C(=NC2=O)N)C=CBr", "cid": 52928, "name": "Compound_52928", "mw": 332.15 }, { "smiles": "CCOC(=O)C1=C(C=CC(=C1)OC)S(=O)(=O)N", "cid": 52929, "name": "Compound_52929", "mw": 259.28 }, { "smiles": "CCCOC(=O)C1=C(C=CC(=C1)OC)S(=O)(=O)N", "cid": 52930, "name": "Compound_52930", "mw": 273.31 }, { "smiles": "CCCCOC(=O)C1=C(C=CC(=C1)OC)S(=O)(=O)N", "cid": 52931, "name": "Compound_52931", "mw": 287.34 }, { "smiles": "CN(C)S(=O)(=O)C1=C(C=C(C=C1)OC)C(=O)OC", "cid": 52932, "name": "Compound_52932", "mw": 273.31 }, { "smiles": "CC(C)OC(=O)C1=C(C=CC(=C1)OC)S(=O)(=O)N(C)C", "cid": 52933, "name": "Compound_52933", "mw": 301.36 }, { "smiles": "CC(C)OC(=O)C1=C(C=CC(=C1)OC)S(=O)(=O)N", "cid": 52934, "name": "Compound_52934", "mw": 273.31 }, { "smiles": "CCCOC1=CC(=C(C=C1)S(=O)(=O)N)C(=O)OC(C)C", "cid": 52935, "name": "Compound_52935", "mw": 301.36 }, { "smiles": "CC1=C(C2=C(O1)C=CC(=C2CN(C)C)O)C3=CC=C(C=C3)Cl", "cid": 52936, "name": "Compound_52936", "mw": 315.8 }, { "smiles": "CC1=C(C2=C(O1)C(=C(C=C2)O)C[NH+](C)C)C3=CC=C(C=C3)Cl.[Cl-]", "cid": 52937, "name": "Compound_52937", "mw": 352.26 }, { "smiles": "CC1=C(C2=C(O1)C(=C(C=C2)O)CN(C)C)C3=CC=C(C=C3)Cl", "cid": 52938, "name": "Compound_52938", "mw": 315.8 }, { "smiles": "CCCCOC1=CC(=C(C=C1)S(=O)(=O)N)C(=O)OC(C)C", "cid": 52939, "name": "Compound_52939", "mw": 315.39 }, { "smiles": "CN1C2CCC1C(C(C2)C3=CC=CC=C3)C(=O)OC", "cid": 52940, "name": "Compound_52940", "mw": 259.35 }, { "smiles": "C1=CC(=C(C2=NC3=C(C=CC(=C3I)N)C=C21)I)N", "cid": 52941, "name": "Compound_52941", "mw": 461.04 }, { "smiles": "C1=CC=[N+](C=C1)[O-].C1=CC=[N+](C=C1)[O-].C(=O)(C(=O)[O-])[O-].[Fe+2]", "cid": 52942, "name": "Compound_52942", "mw": 334.06 }, { "smiles": "CCNC(=O)CN1C(=O)C2=CC=CC=C2C1=O", "cid": 52943, "name": "Compound_52943", "mw": 232.24 }, { "smiles": "CCCNC(=O)CN1C(=O)C2=CC=CC=C2C1=O", "cid": 52944, "name": "Compound_52944", "mw": 246.27 }, { "smiles": "CCCCNC(=O)CN1C(=O)C2=CC=CC=C2C1=O", "cid": 52945, "name": "Compound_52945", "mw": 260.29 }, { "smiles": "CCN(CC)C(=O)CN1C(=O)C2=CC=CC=C2C1=O", "cid": 52946, "name": "Compound_52946", "mw": 260.29 }, { "smiles": "CNC(=O)CCCN1C(=O)C2=CC=CC=C2C1=O", "cid": 52947, "name": "Compound_52947", "mw": 246.27 }, { "smiles": "CCCCNC(=O)CCCN1C(=O)C2=CC=CC=C2C1=O", "cid": 52948, "name": "Compound_52948", "mw": 288.35 }, { "smiles": "C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)[As](=O)(O)O)Cl", "cid": 52949, "name": "Compound_52949", "mw": 355.61 }, { "smiles": "C1=CC(=CC=C1NC(=O)C(Cl)Cl)[As](=O)(O)O", "cid": 52950, "name": "Compound_52950", "mw": 327.98 }, { "smiles": "C1=CC(=CC=C1NC(=O)CCCl)[As](=O)(O)O", "cid": 52951, "name": "Compound_52951", "mw": 307.56 }, { "smiles": "C1=CC(=CC=C1NC(=O)CCCCl)[As](=O)(O)O", "cid": 52952, "name": "Compound_52952", "mw": 321.59 }, { "smiles": "C1=CC(=CC=C1NC(=O)C2=C(C=C(C=C2)Cl)Cl)[As](=O)(O)O", "cid": 52953, "name": "Compound_52953", "mw": 390.05 }, { "smiles": "C1=CC(=CC=C1CC(=O)NC2=CC=C(C=C2)[As](=O)(O)O)Cl", "cid": 52954, "name": "Compound_52954", "mw": 369.64 }, { "smiles": "CCOC(=O)N1C2=C(C=C(C=C2)Br)OC1=O", "cid": 52955, "name": "Compound_52955", "mw": 286.08 }, { "smiles": "C1(=NN=C(S1)S(=O)(=O)N)NC(=O)C(=O)N", "cid": 52956, "name": "Compound_52956", "mw": 251.25 }, { "smiles": "CCCNC(=O)C(=O)NC1=NN=C(S1)S(=O)(=O)N", "cid": 52957, "name": "Compound_52957", "mw": 293.33 }, { "smiles": "CC(C)NC(=O)C(=O)NC1=NN=C(S1)S(=O)(=O)N", "cid": 52958, "name": "Compound_52958", "mw": 293.33 }, { "smiles": "CCCCNC(=O)C(=O)NC1=NN=C(S1)S(=O)(=O)N", "cid": 52959, "name": "Compound_52959", "mw": 307.36 }, { "smiles": "COC1=CC=CC=C1C2=CC=CC3=C2C[NH2+]CC3.[Cl-]", "cid": 52960, "name": "Compound_52960", "mw": 275.78 }, { "smiles": "COC1=CC=CC=C1C2=CC=CC3=C2CNCC3", "cid": 52961, "name": "Compound_52961", "mw": 239.32 }, { "smiles": "C[NH+]1CCC2=C(C1)C(=CC=C2)C3=CC=CC=C3OC.[Cl-]", "cid": 52962, "name": "Compound_52962", "mw": 289.81 }, { "smiles": "CN1CCC2=C(C1)C(=CC=C2)C3=CC=CC=C3OC", "cid": 52963, "name": "Compound_52963", "mw": 253.34 }, { "smiles": "C[NH+]1CCC2=C(C1)C(=CC=C2)C3=CC(=CC=C3)OC.[Cl-]", "cid": 52964, "name": "Compound_52964", "mw": 289.81 }, { "smiles": "CN1CCC2=C(C1)C(=CC=C2)C3=CC(=CC=C3)OC", "cid": 52965, "name": "Compound_52965", "mw": 253.34 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)NC=C2CCN(C)C.Cl", "cid": 52970, "name": "Compound_52970", "mw": 266.77 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)NC=C2CCN(C)C", "cid": 52971, "name": "Compound_52971", "mw": 230.31 }, { "smiles": "C1=CC(=CC=C1CN[NH3+])C(F)(F)F.[Cl-]", "cid": 52972, "name": "Compound_52972", "mw": 226.63 }, { "smiles": "C1=CC(=CC=C1CNN)C(F)(F)F", "cid": 52973, "name": "Compound_52973", "mw": 190.17 }, { "smiles": "C[NH+](C)C1=CC=C(C=C1)CC2=CN=CC3=CC(=C(C=C32)OC)OC.[Br-]", "cid": 52974, "name": "Compound_52974", "mw": 403.32 }, { "smiles": "CN(C)C1=CC=C(C=C1)CC2=CN=CC3=CC(=C(C=C32)OC)OC", "cid": 52975, "name": "Compound_52975", "mw": 322.41 }, { "smiles": "B(O)(O)OCCCCCCCCC", "cid": 52976, "name": "Compound_52976", "mw": 188.08 }, { "smiles": "CC[N+](C)(CC)CC[NH+](CC1=C(C=CC=N1)OC(=O)N(C)C)C2=CC=CC=C2.C[O-].[Br-]", "cid": 52977, "name": "Compound_52977", "mw": 497.48 }, { "smiles": "CCC(C)[NH2+]CC(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 52979, "name": "Compound_52979", "mw": 286.8 }, { "smiles": "CCC(C)NCC(C)OC(=O)C1=CC=C(C=C1)N", "cid": 52980, "name": "Compound_52980", "mw": 250.34 }, { "smiles": "CC1C2(CCCC(C2)[NH+]1C)C3=CC(=CC=C3)OC(=O)C4=CN=CC=C4.[Br-]", "cid": 52981, "name": "Compound_52981", "mw": 417.35 }, { "smiles": "CC1C2(CCCC(C2)N1C)C3=CC(=CC=C3)OC(=O)C4=CN=CC=C4", "cid": 52982, "name": "Compound_52982", "mw": 336.44 }, { "smiles": "CCC1COCOC12CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", "cid": 52989, "name": "Compound_52989", "mw": 385.91 }, { "smiles": "CCC1COCOC12CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F", "cid": 52990, "name": "Compound_52990", "mw": 349.45 }, { "smiles": "CCC1COC(OC12CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC(=CC=C4)F.[Cl-]", "cid": 52991, "name": "Compound_52991", "mw": 480.0 }, { "smiles": "CCC1COC(OC12CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC(=CC=C4)F", "cid": 52992, "name": "Compound_52992", "mw": 443.53 }, { "smiles": "CCC1COC(OC12CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)Cl.[Cl-]", "cid": 52993, "name": "Compound_52993", "mw": 496.45 }, { "smiles": "CCC1COC(OC12CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)Cl", "cid": 52994, "name": "Compound_52994", "mw": 459.99 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1C2=CC=CC=C2C(C3=CC=CC=C13)C(=O)OCCN(CC)CC.[Cl-]", "cid": 52995, "name": "Compound_52995", "mw": 503.08 }, { "smiles": "CCN(CC)CCOC(=O)C1C2=CC=CC=C2C(C3=CC=CC=C13)C(=O)OCCN(CC)CC", "cid": 52996, "name": "Compound_52996", "mw": 466.62 }, { "smiles": "CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C", "cid": 52997, "name": "Compound_52997", "mw": 364.38 }, { "smiles": "CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O)C", "cid": 52998, "name": "Compound_52998", "mw": 350.36 }, { "smiles": "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC", "cid": 52999, "name": "Compound_52999", "mw": 381.37 }, { "smiles": "C1=CC(=CC=C1C(=O)O)OCCN2C=CN=C2.Cl", "cid": 53000, "name": "Compound_53000", "mw": 268.7 }, { "smiles": "C1=CC(=CC=C1C(=O)O)OCCN2C=CN=C2", "cid": 53001, "name": "Compound_53001", "mw": 232.24 }, { "smiles": "CC[NH+](CC)CC1=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3.[Cl-]", "cid": 53002, "name": "Compound_53002", "mw": 360.84 }, { "smiles": "CCN(CC)CC1=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3", "cid": 53003, "name": "Compound_53003", "mw": 324.38 }, { "smiles": "C1CN(CCN1CC2=CC3=C(C=C2)C(=C(O3)CN4CCN(CC4)C5=CC=CC=C5)C6=CC=C(C=C6)Cl)C7=CC=CC=C7", "cid": 53004, "name": "Compound_53004", "mw": 577.17 }, { "smiles": "CN(C)CC1=C(C=CC2=C1C(=C(O2)CN3CCN(CC3)C4=CC=CC=C4)C5=CC=CC=C5)O", "cid": 53005, "name": "Compound_53005", "mw": 441.58 }, { "smiles": "C1CN(CCN1CC2=C(C=CC3=C2C(=C(O3)CN4CCN(CC4)C5=CC=CC=C5)C6=CC=CC=C6)O)C7=CC=CC=C7", "cid": 53006, "name": "Compound_53006", "mw": 558.73 }, { "smiles": "C1CCN(CC1)CC2=C(C=CC3=C2C(=C(O3)CN4CCN(CC4)C5=CC=CC=C5)C6=CC=CC=C6)O.O", "cid": 53007, "name": "Compound_53007", "mw": 499.66 }, { "smiles": "C1CCN(CC1)CC2=C(C=CC3=C2C(=C(O3)CN4CCN(CC4)C5=CC=CC=C5)C6=CC=CC=C6)O", "cid": 53008, "name": "Compound_53008", "mw": 481.64 }, { "smiles": "CC1CCC2=C(C1C)C3=C(C=C2)C4=C(C=C3)C5=CC=CC=C5C=C4", "cid": 53009, "name": "Compound_53009", "mw": 310.44 }, { "smiles": "CC1CCC2=C(C1C)C3=C(C=C2)C4=CC=CC(=C4C=C3)C", "cid": 53010, "name": "Compound_53010", "mw": 274.41 }, { "smiles": "COC(=O)CC1=C(N=C(S1)NC(=O)C=CC(=O)O)C2=CC=C(C=C2)Cl", "cid": 53011, "name": "Compound_53011", "mw": 380.81 }, { "smiles": "CC[NH+](CC)CCSC1=NC(=C(S1)CCCl)C.[Cl-]", "cid": 53013, "name": "Compound_53013", "mw": 329.36 }, { "smiles": "CCN(CC)CCSC1=NC(=C(S1)CCCl)C", "cid": 53014, "name": "Compound_53014", "mw": 292.9 }, { "smiles": "CC1=[N+](C2=CC=CC=C2N1)CC3=CC=C(C=C3)Cl.[Cl-]", "cid": 53015, "name": "Compound_53015", "mw": 293.2 }, { "smiles": "CC(=NNC1=CC=C(C=C1)Br)Cl", "cid": 53017, "name": "Compound_53017", "mw": 247.52 }, { "smiles": "C1=CC(=CN=C1)C(=NNC2=CC=C(C=C2)[N+](=O)[O-])Br", "cid": 53018, "name": "Compound_53018", "mw": 321.13 }, { "smiles": "C1=CC=C(C=C1)NNC(=O)C2=CC(=CC=C2)I", "cid": 53019, "name": "Compound_53019", "mw": 338.15 }, { "smiles": "CCCC(=O)NNC1=CC=C(C=C1)Br", "cid": 53020, "name": "Compound_53020", "mw": 257.13 }, { "smiles": "CC(C)CC(=O)NNC1=CC=C(C=C1)Br", "cid": 53021, "name": "Compound_53021", "mw": 271.16 }, { "smiles": "C[C@@H]1CC2[C@H](C[C@]3([C@H]1C[C@@H](O[C@H]3OC)OC)C)C(=C)C(=O)O2", "cid": 53022, "name": "Compound_53022", "mw": 310.39 }, { "smiles": "CC(=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])Cl", "cid": 53023, "name": "Compound_53023", "mw": 258.62 }, { "smiles": "CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)[O-])S4)OC)SC2)C(=O)[O-].[Na+].[Na+]", "cid": 53024, "name": "Compound_53024", "mw": 619.6 }, { "smiles": "CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O", "cid": 53025, "name": "Compound_53025", "mw": 575.63 }, { "smiles": "CC(C)(C(=O)N[C@@H](CS)C(=O)O)SC", "cid": 53027, "name": "Compound_53027", "mw": 237.35 }, { "smiles": "C[N+]1=C(C2=CC(=C(C=C2CC1)OC)OC)CC3=CC(=C(C=C3I)OC)OC.[I-]", "cid": 53028, "name": "Compound_53028", "mw": 609.24 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCF)C2=CC=CC=C2.[Cl-]", "cid": 53030, "name": "Compound_53030", "mw": 315.82 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCF)C2=CC=CC=C2", "cid": 53031, "name": "Compound_53031", "mw": 279.35 }, { "smiles": "C[C@@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O.O", "cid": 53032, "name": "Compound_53032", "mw": 317.37 }, { "smiles": "C1=CC2=C3C(=C1)[C@@H]4[C@@H](O4)C5=C3C(=CC6=C5[C@@H]([C@H](C=C6)O)O)C=C2", "cid": 53033, "name": "Compound_53033", "mw": 302.33 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C(=O)C=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 53034, "name": "Compound_53034", "mw": 300.27 }, { "smiles": "C1=CC(=CC=C1C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl", "cid": 53035, "name": "Compound_53035", "mw": 291.99 }, { "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "cid": 53036, "name": "Compound_53036", "mw": 326.44 }, { "smiles": "C1=C(C=C(C=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl", "cid": 53037, "name": "Compound_53037", "mw": 360.88 }, { "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "cid": 53038, "name": "Compound_53038", "mw": 395.33 }, { "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl", "cid": 53039, "name": "Compound_53039", "mw": 395.33 }, { "smiles": "CC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)CNC(=O)C3=CC=CC=C3CC(=O)O", "cid": 53040, "name": "Compound_53040", "mw": 407.47 }, { "smiles": "C1C2CC3CC1CC(C2)C3NC=O.Cl", "cid": 53041, "name": "Compound_53041", "mw": 215.72 }, { "smiles": "C1C2CC3CC1CC(C2)C3NC=O", "cid": 53042, "name": "Compound_53042", "mw": 179.26 }, { "smiles": "CCOC(=O)NC1C2CC3CC(C2)CC1C3.Cl", "cid": 53043, "name": "Compound_53043", "mw": 259.78 }, { "smiles": "CCOC(=O)NC1C2CC3CC(C2)CC1C3", "cid": 53044, "name": "Compound_53044", "mw": 223.32 }, { "smiles": "C1C2CC3CC1CC(C2)C3NC(=O)C4=CC=CC=C4.Cl", "cid": 53045, "name": "Compound_53045", "mw": 291.82 }, { "smiles": "C1C2CC3CC1CC(C2)C3NC(=O)C4=CC=CC=C4", "cid": 53046, "name": "Compound_53046", "mw": 255.36 }, { "smiles": "CN(C1C2CC3CC(C2)CC1C3)C(=O)C4=CC=CC=C4.Cl", "cid": 53047, "name": "Compound_53047", "mw": 305.85 }, { "smiles": "CN(C1C2CC3CC(C2)CC1C3)C(=O)C4=CC=CC=C4", "cid": 53048, "name": "Compound_53048", "mw": 269.39 }, { "smiles": "CCC1=CC2=C(C=C1OC)OC=C(C2=O)C3=CSC(=N3)C", "cid": 53049, "name": "Compound_53049", "mw": 301.37 }, { "smiles": "C1C(N(C(=O)N1)CC2=CC=CC=C2)C3=CC=CC=C3", "cid": 53050, "name": "Compound_53050", "mw": 252.32 }, { "smiles": "CC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2", "cid": 53051, "name": "Compound_53051", "mw": 423.62 }, { "smiles": "CC[NH+](CC)CCOCCN1C(=NC=C1[N+](=O)[O-])C.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", "cid": 53052, "name": "Compound_53052", "mw": 462.46 }, { "smiles": "CCN(CC)CCOCCN1C(=NC=C1[N+](=O)[O-])C", "cid": 53053, "name": "Compound_53053", "mw": 270.33 }, { "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)OC(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)Cl", "cid": 53054, "name": "Compound_53054", "mw": 488.24 }, { "smiles": "CC(C)OC(=O)NCN(CC1=CC=CC=C1)N=O", "cid": 53055, "name": "Compound_53055", "mw": 251.29 }, { "smiles": "C1=C(C=C(C(=C1I)OCC(=O)O)I)I", "cid": 53057, "name": "Compound_53057", "mw": 529.84 }, { "smiles": "CCC1(C=C(C(=O)N(C1=O)CCN2CCOCC2)COC(=O)C3=CC(=C(C(=C3)OC)OC)OC)CC", "cid": 53066, "name": "Compound_53066", "mw": 504.58 }, { "smiles": "C[NH+]1CCC2=C(C(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC)CO.[Cl-]", "cid": 53067, "name": "Compound_53067", "mw": 421.92 }, { "smiles": "CN1CCC2=C(C(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC)CO", "cid": 53068, "name": "Compound_53068", "mw": 385.46 }, { "smiles": "C[NH+]1CCC2=C(C(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC)CNC(=O)C5=CC=CC=C5.[Cl-]", "cid": 53069, "name": "Compound_53069", "mw": 525.05 }, { "smiles": "CN1CCC2=C(C(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC)CNC(=O)C5=CC=CC=C5", "cid": 53070, "name": "Compound_53070", "mw": 488.58 }, { "smiles": "CC1=C2C3=C(C4=CC(=C(C=C14)OC)OC)C(=C(C=C3CC[NH+]2C)OC)OC.[Cl-]", "cid": 53072, "name": "Compound_53072", "mw": 403.91 }, { "smiles": "CC1=C2C3=C(C4=CC(=C(C=C14)OC)OC)C(=C(C=C3CCN2C)OC)OC", "cid": 53073, "name": "Compound_53073", "mw": 367.45 }, { "smiles": "B1(OCP(=S)(CO1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 53074, "name": "Compound_53074", "mw": 288.12 }, { "smiles": "CCC[C@@]1(CCN(C[C@@H]1C)C)C2=CC(=CC=C2)O.Cl", "cid": 53076, "name": "Compound_53076", "mw": 283.84 }, { "smiles": "CCC[C@@]1(CCN(C[C@@H]1C)C)C2=CC(=CC=C2)O", "cid": 53077, "name": "Compound_53077", "mw": 247.38 }, { "smiles": "CC(C)(C)C(C(=O)NC(C)(C)C1=CC=CC=C1)Br", "cid": 53079, "name": "Compound_53079", "mw": 312.25 }, { "smiles": "CC(=O)C1OC2=C(O1)C(=O)OC2C(CO)O", "cid": 53080, "name": "Compound_53080", "mw": 230.17 }, { "smiles": "CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C.C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl", "cid": 53081, "name": "Compound_53081", "mw": 646.0 }, { "smiles": "C1=CC=C(C=C1)CC(C(=O)O)NNC(=O)N(CCCl)N=O", "cid": 53082, "name": "Compound_53082", "mw": 314.73 }, { "smiles": "CCCCCC=CC#CCC", "cid": 53083, "name": "Compound_53083", "mw": 150.26 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)NCCCNC(C)C", "cid": 53084, "name": "Compound_53084", "mw": 263.38 }, { "smiles": "CC(=O)N(CC[NH+](C)C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3.[Cl-]", "cid": 53085, "name": "Compound_53085", "mw": 357.89 }, { "smiles": "CC(=O)N(CCN(C)C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3", "cid": 53086, "name": "Compound_53086", "mw": 321.42 }, { "smiles": "CN(CCCN1CCN(CC1)CC2=CC=CC=C2)N3C=C(C4=CC=CC=C43)C5=CC=CC=C5.Cl.Cl", "cid": 53087, "name": "Compound_53087", "mw": 511.54 }, { "smiles": "CN(CCCN1CCN(CC1)CC2=CC=CC=C2)N3C=C(C4=CC=CC=C43)C5=CC=CC=C5", "cid": 53088, "name": "Compound_53088", "mw": 438.62 }, { "smiles": "C[NH+](C)CCN(CC[NH+](C)C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3.[Cl-].[Cl-]", "cid": 53089, "name": "Compound_53089", "mw": 423.43 }, { "smiles": "CN(C)CCN(CCN(C)C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3", "cid": 53090, "name": "Compound_53090", "mw": 350.51 }, { "smiles": "C[NH+](C)CCN(CC[NH+](C)C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.[Cl-].[Cl-]", "cid": 53091, "name": "Compound_53091", "mw": 457.88 }, { "smiles": "CN(C)CCN(CCN(C)C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", "cid": 53092, "name": "Compound_53092", "mw": 384.96 }, { "smiles": "CC[N+](C)(CC)CCN(CC[N+](C)(CC)CC)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3.[I-].[I-]", "cid": 53093, "name": "Compound_53093", "mw": 690.5 }, { "smiles": "CC[NH+](CC)CCN(CC[NH+](CC)CC)N1C=C(C2=C1C=CC(=C2)F)C3=CC=CC=C3.[Cl-].[Cl-]", "cid": 53095, "name": "Compound_53095", "mw": 497.53 }, { "smiles": "CCN(CC)CCN(CCN(CC)CC)N1C=C(C2=C1C=CC(=C2)F)C3=CC=CC=C3", "cid": 53096, "name": "Compound_53096", "mw": 424.61 }, { "smiles": "CC[NH+](CC)CCN(CC[NH+](CC)CC)N1C=C(C2=C1C=CC(=C2)C)C3=CC=CC=C3.[Cl-].[Cl-]", "cid": 53097, "name": "Compound_53097", "mw": 493.57 }, { "smiles": "CCN(CC)CCN(CCN(CC)CC)N1C=C(C2=C1C=CC(=C2)C)C3=CC=CC=C3", "cid": 53098, "name": "Compound_53098", "mw": 420.65 }, { "smiles": "CC[NH+](CC)CCN(CC[NH+](CC)CC)N1C=C(C2=C1C=CC(=C2)C)C3=CC=C(C=C3)Cl.[Cl-].[Cl-]", "cid": 53099, "name": "Compound_53099", "mw": 528.01 }, { "smiles": "CCN(CC)CCN(CCN(CC)CC)N1C=C(C2=C1C=CC(=C2)C)C3=CC=C(C=C3)Cl", "cid": 53100, "name": "Compound_53100", "mw": 455.09 }, { "smiles": "CC[NH+](CC)CCN(CC[NH+](CC)CC)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)C.[Cl-].[Cl-]", "cid": 53101, "name": "Compound_53101", "mw": 528.01 }, { "smiles": "CCN(CC)CCN(CCN(CC)CC)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)C", "cid": 53102, "name": "Compound_53102", "mw": 455.09 }, { "smiles": "CC1=CC2=C(C=C1)N(C=C2C3=CC=CC=C3)N(CCC[NH+](C)C)CCC[NH+](C)C.[Cl-].[Cl-]", "cid": 53103, "name": "Compound_53103", "mw": 465.51 }, { "smiles": "CC1=CC2=C(C=C1)N(C=C2C3=CC=CC=C3)N(CCCN(C)C)CCCN(C)C", "cid": 53104, "name": "Compound_53104", "mw": 392.59 }, { "smiles": "C[NH+](C)CCNN1C=C(C2=CC=CC=C21)C3=CC=CC=C3.[Cl-]", "cid": 53105, "name": "Compound_53105", "mw": 315.85 }, { "smiles": "CN(C)CCNN1C=C(C2=CC=CC=C21)C3=CC=CC=C3", "cid": 53106, "name": "Compound_53106", "mw": 279.39 }, { "smiles": "CC1=CC2=C(C=C1)N(C=C2C3=CC=CC=C3)N(C)CC[NH+](C)C.[Cl-]", "cid": 53107, "name": "Compound_53107", "mw": 343.9 }, { "smiles": "CC1=CC2=C(C=C1)N(C=C2C3=CC=CC=C3)N(C)CCN(C)C", "cid": 53108, "name": "Compound_53108", "mw": 307.44 }, { "smiles": "CC1=CC(=C2C=C(C=CC2=N1)OC)OC(=O)C3=CC=CC=C3N=CC4=CC=C(C=C4)Cl", "cid": 53109, "name": "Compound_53109", "mw": 430.89 }, { "smiles": "CC1=CC2=NC(=CC(=C2C=C1)OC(=O)C3=CC=CC=C3N=CC4=CC=C(C=C4)NC(=O)C)C", "cid": 53110, "name": "Compound_53110", "mw": 437.5 }, { "smiles": "CC1=CC(=C2C=C(C=CC2=N1)Cl)OC(=O)C3=CC=CC=C3N=CC4=CC=C(C=C4)NC(=O)C", "cid": 53111, "name": "Compound_53111", "mw": 457.92 }, { "smiles": "CC1=CC2=C(C=C(N=C2C=C1)C)OC(=O)C3=CC=CC=C3N=CC4=CC=C(C=C4)N(C)C", "cid": 53112, "name": "Compound_53112", "mw": 423.52 }, { "smiles": "CC1=CC2=C(C=C(N=C2C=C1)C)OC(=O)C3=CC=CC=C3N=CC4=CC=C(C=C4)Cl", "cid": 53113, "name": "Compound_53113", "mw": 414.89 }, { "smiles": "COC(=O)CSCSP(=O)(C)OC", "cid": 53114, "name": "Compound_53114", "mw": 244.27 }, { "smiles": "CCOP(=O)(C)SCSCC(=O)OC", "cid": 53115, "name": "Compound_53115", "mw": 258.3 }, { "smiles": "CCOC(=O)CSCSP(=O)(C)OCC", "cid": 53116, "name": "Compound_53116", "mw": 272.33 }, { "smiles": "CCOP(=O)(C)SCSCC(=O)OCC(C)C", "cid": 53117, "name": "Compound_53117", "mw": 300.38 }, { "smiles": "CCCOP(=O)(C)SCSCC(=O)OC", "cid": 53118, "name": "Compound_53118", "mw": 272.33 }, { "smiles": "CCCCOP(=O)(C)SCSCC(=O)OC", "cid": 53119, "name": "Compound_53119", "mw": 286.36 }, { "smiles": "CC(C)COP(=O)(C)SCSCC(=O)OC", "cid": 53120, "name": "Compound_53120", "mw": 286.36 }, { "smiles": "CC(C)COC(=O)CSCSP(=O)(C)OCC(C)C", "cid": 53121, "name": "Compound_53121", "mw": 328.44 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)[N+](=O)[O-]", "cid": 53122, "name": "Compound_53122", "mw": 251.29 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)Cl.[Cl-]", "cid": 53123, "name": "Compound_53123", "mw": 277.2 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)Cl", "cid": 53124, "name": "Compound_53124", "mw": 240.73 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)[N+](=O)[O-].[Cl-]", "cid": 53125, "name": "Compound_53125", "mw": 287.75 }, { "smiles": "CC[NH+](CC)CC(=O)N(C)C1=CC=C(C=C1)Cl.[Cl-]", "cid": 53126, "name": "Compound_53126", "mw": 291.22 }, { "smiles": "CCN(CC)CC(=O)N(C)C1=CC=C(C=C1)Cl", "cid": 53127, "name": "Compound_53127", "mw": 254.76 }, { "smiles": "CCCCOC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)OC1C(C(OC(C1O)CO)O)NC(=O)C", "cid": 53128, "name": "Compound_53128", "mw": 548.59 }, { "smiles": "CC1=CC(=O)C(=CN1)C(=O)NC(C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O", "cid": 53130, "name": "Compound_53130", "mw": 612.65 }, { "smiles": "CC1(C2CC=C(C1C2)CCOCC3=CC=CC=C3)C", "cid": 53131, "name": "Compound_53131", "mw": 256.39 }, { "smiles": "BC(=O)[O-].[NH4+]", "cid": 53132, "name": "Compound_53132", "mw": 74.88 }, { "smiles": "CCC(=C(CC)C1=CC=C(C=C1)OC)CC2=CC=C(C=C2)OC", "cid": 53135, "name": "Compound_53135", "mw": 310.44 }, { "smiles": "C[N+](C)(C)CCOCCCl.[O-]Cl(=O)(=O)=O", "cid": 53136, "name": "Compound_53136", "mw": 266.12 }, { "smiles": "C[N+](C)(C)CCOCCBr.[Br-]", "cid": 53138, "name": "Compound_53138", "mw": 291.03 }, { "smiles": "C[N+](C)(C)CCOCCI.[I-]", "cid": 53140, "name": "Compound_53140", "mw": 385.03 }, { "smiles": "C1=CC(=C(C=C1CO)C=O)O", "cid": 53142, "name": "Compound_53142", "mw": 152.15 }, { "smiles": "C1=CC=C(C=C1)N.C1=CC=C(C=C1)N.C(=O)(C(=O)[O-])[O-].[Fe+2]", "cid": 53143, "name": "Compound_53143", "mw": 330.12 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C2C=CC(=C3)Cl", "cid": 53144, "name": "Compound_53144", "mw": 237.08 }, { "smiles": "CCN(C=O)N", "cid": 53145, "name": "Compound_53145", "mw": 88.11 }, { "smiles": "CCCN(C(CC)OO)N=O", "cid": 53146, "name": "Compound_53146", "mw": 162.19 }, { "smiles": "CCN(C(C)OO)N=O", "cid": 53147, "name": "Compound_53147", "mw": 134.13 }, { "smiles": "CN(COO)N=O", "cid": 53148, "name": "Compound_53148", "mw": 106.08 }, { "smiles": "COP(=O)(C(C(Cl)(Cl)Cl)OC(=O)CCl)OC", "cid": 53149, "name": "Compound_53149", "mw": 333.92 }, { "smiles": "CCCC(N(C)N=O)OC(=O)C", "cid": 53150, "name": "Compound_53150", "mw": 174.2 }, { "smiles": "CCN(COO)N=O", "cid": 53151, "name": "Compound_53151", "mw": 120.11 }, { "smiles": "CN(C)C(=O)C=CC1=CC2=C(C=C1)OCO2", "cid": 53152, "name": "Compound_53152", "mw": 219.24 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4C)OC", "cid": 53153, "name": "Compound_53153", "mw": 363.37 }, { "smiles": "C1=CC=C2C(=C1)C3=C(O2)C(=CC=C3)Cl", "cid": 53154, "name": "Compound_53154", "mw": 202.64 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C2C(=CC=C3)Cl", "cid": 53155, "name": "Compound_53155", "mw": 237.08 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=C2C=C(C=C3)Cl", "cid": 53156, "name": "Compound_53156", "mw": 237.09 }, { "smiles": "CC(=NNC(=O)NC1=CC=CC=C1)C2=CC=CC=N2", "cid": 53159, "name": "Compound_53159", "mw": 254.29 }, { "smiles": "CC1OC(P(=O)(C(O1)C)C2=CC=CC=C2)C", "cid": 53160, "name": "Compound_53160", "mw": 240.24 }, { "smiles": "C[N+](C)(C)CC1=CC2=C(C=C1)NC=C2CC3=CNC4=C3C=C(C=C4)C[N+](C)(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]", "cid": 53161, "name": "Compound_53161", "mw": 612.77 }, { "smiles": "C[N+](C)(C)CC1=CC2=C(C=C1)NC=C2S(=O)(=O)C3=CNC4=C3C=C(C=C4)C[N+](C)(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]", "cid": 53163, "name": "Compound_53163", "mw": 662.81 }, { "smiles": "C1CN(CCN1)C2=CC=CC=C2.C1CN(CCN1)C2=CC=CC=C2.C(=O)(C(=O)[O-])[O-].[Fe+2]", "cid": 53165, "name": "Compound_53165", "mw": 468.34 }, { "smiles": "CN1CCNCC1.CN1CCNCC1.C(=O)(C(=O)[O-])[O-].[Fe+2]", "cid": 53166, "name": "Compound_53166", "mw": 344.19 }, { "smiles": "CN1CCNCC1", "cid": 53167, "name": "Compound_53167", "mw": 100.16 }, { "smiles": "C1=CC=C(C(=C1)N)N.C1=CC=C(C(=C1)N)N.C(=O)(C(=O)[O-])[O-].[Fe+2]", "cid": 53168, "name": "Compound_53168", "mw": 360.15 }, { "smiles": "C1=CC=C(C=C1)CCC(=O)[O-].[Ag+]", "cid": 53169, "name": "Compound_53169", "mw": 257.04 }, { "smiles": "CC1=CC=C(N1NC(=O)COC2=CC=CC3=CC=CC=C32)C", "cid": 53170, "name": "Compound_53170", "mw": 294.35 }, { "smiles": "CC1=CC=C(N1NC(=O)COC2=CC3=CC=CC=C3C=C2)C", "cid": 53171, "name": "Compound_53171", "mw": 294.35 }, { "smiles": "C1CC(CC(C1)CN=C=O)CN=C=O", "cid": 53172, "name": "Compound_53172", "mw": 194.23 }, { "smiles": "C1CN2CC3=C(CC2CN1CCNC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5N3", "cid": 53173, "name": "Compound_53173", "mw": 419.49 }, { "smiles": "CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC", "cid": 53174, "name": "Compound_53174", "mw": 297.34 }, { "smiles": "C1=CC(=CC(=C1)N=C=S)N", "cid": 53175, "name": "Compound_53175", "mw": 150.21 }, { "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)C3=C(O2)C(=CC(=C3Cl)Cl)Cl", "cid": 53176, "name": "Compound_53176", "mw": 374.87 }, { "smiles": "C1=CC=C2C(=C1)C3=C(C(=O)O2)NC=N3", "cid": 53177, "name": "Compound_53177", "mw": 186.17 }, { "smiles": "COC1=C(C=C(C=C1)C(C(CO)OC2=CC=CC=C2)O)OC", "cid": 53178, "name": "Compound_53178", "mw": 304.34 }, { "smiles": "COC1=C(C=C(C=C1)C(C(CO)OC2=C(C=C(C=C2)Cl)Cl)O)OC", "cid": 53179, "name": "Compound_53179", "mw": 373.23 }, { "smiles": "CC12CCC3C(C1CC[C@@H]2OC(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)O", "cid": 53180, "name": "Compound_53180", "mw": 616.63 }, { "smiles": "CC12CCC3C(C1CC[C@@H]2OC(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)C6=CC=CC=C6", "cid": 53181, "name": "Compound_53181", "mw": 720.73 }, { "smiles": "C1=CC=C(C=C1)C(CCC(C2=CC=CC3=CC=CC=C32)C(=O)O)C4=CC=CC=C4", "cid": 53182, "name": "Compound_53182", "mw": 380.49 }, { "smiles": "COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)OCC(=O)O)O", "cid": 53183, "name": "Compound_53183", "mw": 302.28 }, { "smiles": "COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)OCC(=O)O)OC", "cid": 53184, "name": "Compound_53184", "mw": 316.31 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)OC)OCC(=O)O", "cid": 53185, "name": "Compound_53185", "mw": 316.31 }, { "smiles": "CC(=O)NC1=C(C=CC(=C1)C(=O)C2=C(C=C(C=C2)OC)OC)OC", "cid": 53186, "name": "Compound_53186", "mw": 329.35 }, { "smiles": "CC1=CC=C(O1)CN(CCO)C(=O)CCl", "cid": 53191, "name": "Compound_53191", "mw": 231.68 }, { "smiles": "CN(CC1=CC=C(O1)Cl)C(=O)CCl", "cid": 53192, "name": "Compound_53192", "mw": 222.07 }, { "smiles": "CCN(CC1=CC=C(O1)Cl)C(=O)CCl", "cid": 53193, "name": "Compound_53193", "mw": 236.1 }, { "smiles": "CC(C)N(CC1=CC=C(O1)Cl)C(=O)CCl", "cid": 53194, "name": "Compound_53194", "mw": 250.12 }, { "smiles": "C1=C(OC(=C1)Cl)CN(CCO)C(=O)CCl", "cid": 53195, "name": "Compound_53195", "mw": 252.1 }, { "smiles": "CCN(CC1=CC=C(O1)COC)C(=O)CCl", "cid": 53196, "name": "Compound_53196", "mw": 245.71 }, { "smiles": "COCC1=CC=C(O1)CN(CCO)C(=O)CCl", "cid": 53197, "name": "Compound_53197", "mw": 261.7 }, { "smiles": "CC(C)N(CC1=CC(=CO1)OC2=CC=C(C=C2)Cl)C(=O)CCl", "cid": 53198, "name": "Compound_53198", "mw": 342.22 }, { "smiles": "COC1=C(C(=C2CCN3CC(=O)NC4=CC=CC=C4C3C2=C1)N)OC", "cid": 53199, "name": "Compound_53199", "mw": 339.4 }, { "smiles": "CC(C)C1C(=O)NC2=CC=CC=C2C3N1CCC4=CC(=C(C=C34)OC)OC", "cid": 53200, "name": "Compound_53200", "mw": 366.46 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCC(CC2)[NH+]=C(N)N.[Cl-]", "cid": 53201, "name": "Compound_53201", "mw": 387.86 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCC(CC2)N=C(N)N", "cid": 53202, "name": "Compound_53202", "mw": 351.4 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCC[NH+](C2)C(=N)N.[Cl-]", "cid": 53203, "name": "Compound_53203", "mw": 373.84 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCCN(C2)C(=N)N", "cid": 53204, "name": "Compound_53204", "mw": 337.38 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCC[NH2+]C(=N)N.[Cl-]", "cid": 53205, "name": "Compound_53205", "mw": 333.77 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCN=C(N)N", "cid": 53206, "name": "Compound_53206", "mw": 297.31 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCC[NH2+]C(=N)N.[Cl-]", "cid": 53207, "name": "Compound_53207", "mw": 347.8 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN=C(N)N", "cid": 53208, "name": "Compound_53208", "mw": 311.34 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCC[NH+]=C(N)N.COC1=CC(=CC(=C1OC)OC)C(=O)OCCCC[NH+]=C(N)N.[O-]S(=O)(=O)[O-]", "cid": 53209, "name": "Compound_53209", "mw": 748.81 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCN=C(N)N", "cid": 53210, "name": "Compound_53210", "mw": 325.37 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCC[NH+]=C(N)N.COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCC[NH+]=C(N)N.[O-]S(=O)(=O)[O-]", "cid": 53211, "name": "Compound_53211", "mw": 776.86 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCCN=C(N)N", "cid": 53212, "name": "Compound_53212", "mw": 339.39 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCCC[NH+]=C(N)N.COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCCC[NH+]=C(N)N.[O-]S(=O)(=O)[O-]", "cid": 53213, "name": "Compound_53213", "mw": 804.92 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCCCN=C(N)N", "cid": 53214, "name": "Compound_53214", "mw": 353.42 }, { "smiles": "C[NH+]=C(N)NCCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.C[NH+]=C(N)NCCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.[O-]S(=O)(=O)[O-]", "cid": 53215, "name": "Compound_53215", "mw": 776.86 }, { "smiles": "CN=C(N)NCCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC", "cid": 53216, "name": "Compound_53216", "mw": 339.39 }, { "smiles": "CCCOC1=CC(=C(C=C1)N=CSCNC(=O)OC)[N+](=O)[O-]", "cid": 53217, "name": "Compound_53217", "mw": 327.36 }, { "smiles": "C[NH2+]CCOC1=C2C(=CC(=C1CC=C)Cl)OCCO2.[Cl-]", "cid": 53218, "name": "Compound_53218", "mw": 320.22 }, { "smiles": "CNCCOC1=C2C(=CC(=C1CC=C)Cl)OCCO2", "cid": 53219, "name": "Compound_53219", "mw": 283.75 }, { "smiles": "CC(=O)C1=C(C(=C(C(=C1Cl)OC)OC)OC)Cl", "cid": 53220, "name": "Compound_53220", "mw": 279.12 }, { "smiles": "COC1=C(C(=C(C(=C1OC)Cl)C(=O)OC)Cl)OC", "cid": 53221, "name": "Compound_53221", "mw": 295.12 }, { "smiles": "CC(=O)CC1=C(C(=C(C(=C1Cl)OC)O)OC)Cl", "cid": 53222, "name": "Compound_53222", "mw": 279.12 }, { "smiles": "COC1=C(C(=C(C(=C1Cl)C(C(=O)O)O)Cl)OC)O", "cid": 53223, "name": "Compound_53223", "mw": 297.09 }, { "smiles": "CC(C1=C(C(=C(C(=C1Cl)OC)OC)OC)Cl)O", "cid": 53224, "name": "Compound_53224", "mw": 281.13 }, { "smiles": "COC1=C(C(=C(C(=C1OC)Cl)CC(=O)OC)Cl)OC", "cid": 53225, "name": "Compound_53225", "mw": 309.15 }, { "smiles": "CC(=O)CC1=C(C(=C(C(=C1Cl)OC)OC)OC)Cl", "cid": 53226, "name": "Compound_53226", "mw": 293.15 }, { "smiles": "COC1=C(C(=C(C(=C1OC)Cl)C(C(=O)OC)O)Cl)OC", "cid": 53227, "name": "Compound_53227", "mw": 325.14 }, { "smiles": "COC1=CC=CC(=C1)C2=NNC(=N2)C3=CC=CC=C3CO", "cid": 53228, "name": "Compound_53228", "mw": 281.32 }, { "smiles": "C1=CC2=C3C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C=CC4=C(C=CC1=C43)[N+](=O)[O-]", "cid": 53229, "name": "Compound_53229", "mw": 337.25 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C(C=C(C(=C43)C=C2)[N+](=O)[O-])[N+](=O)[O-]", "cid": 53230, "name": "Compound_53230", "mw": 292.25 }, { "smiles": "CCN(CC)C(=O)CNC1=C(C=CC=C1C)C", "cid": 53231, "name": "Compound_53231", "mw": 234.34 }, { "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C", "cid": 53232, "name": "Compound_53232", "mw": 404.55 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CCN[NH3+].[Cl-]", "cid": 53233, "name": "Compound_53233", "mw": 248.76 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CCNN", "cid": 53234, "name": "Compound_53234", "mw": 212.3 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CN[NH3+].[Cl-]", "cid": 53235, "name": "Compound_53235", "mw": 234.73 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CNN", "cid": 53236, "name": "Compound_53236", "mw": 198.27 }, { "smiles": "CC(C1=CC=C(C=C1)C2=CC=CC=C2)N[NH3+].[Cl-]", "cid": 53237, "name": "Compound_53237", "mw": 248.76 }, { "smiles": "CC(C1=CC=C(C=C1)C2=CC=CC=C2)NN", "cid": 53238, "name": "Compound_53238", "mw": 212.3 }, { "smiles": "CC(C1=CC=C(C=C1)OC2=CC=CC=C2)N[NH3+].[Cl-]", "cid": 53239, "name": "Compound_53239", "mw": 264.76 }, { "smiles": "CC(C1=CC=C(C=C1)OC2=CC=CC=C2)NN", "cid": 53240, "name": "Compound_53240", "mw": 228.3 }, { "smiles": "CC(C1=CC=C(C=C1)OC)N[NH3+].C(=O)(C(=O)[O-])O", "cid": 53241, "name": "Compound_53241", "mw": 256.26 }, { "smiles": "CC(C1=CC=C(C=C1)OC)NN", "cid": 53242, "name": "Compound_53242", "mw": 166.22 }, { "smiles": "CC(C1=CC=C(C=C1)F)N[NH3+].C(=O)(C(=O)[O-])O", "cid": 53243, "name": "Compound_53243", "mw": 244.22 }, { "smiles": "CC(C1=CC=C(C=C1)F)NN", "cid": 53244, "name": "Compound_53244", "mw": 154.19 }, { "smiles": "CCC(C1=CC=CC=C1)N[NH3+].C(=O)(C(=O)[O-])O", "cid": 53245, "name": "Compound_53245", "mw": 240.26 }, { "smiles": "CCOC1=CC=C(C=C1)C(C)N[NH3+].C(=O)(C(=O)[O-])O", "cid": 53246, "name": "Compound_53246", "mw": 270.28 }, { "smiles": "CCOC1=CC=C(C=C1)C(C)NN", "cid": 53247, "name": "Compound_53247", "mw": 180.25 }, { "smiles": "CC(CC1=CC=CC=C1)[NH2+]NC(=O)CCCO.[Cl-]", "cid": 53248, "name": "Compound_53248", "mw": 272.78 }, { "smiles": "CC(CC1=CC=CC=C1)NNC(=O)CCCO", "cid": 53249, "name": "Compound_53249", "mw": 236.31 }, { "smiles": "CCCCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[I-].[I-]", "cid": 53250, "name": "Compound_53250", "mw": 496.17 }, { "smiles": "C1=CC=C2C(=C1)C=CN=C2CCC3=CC=CC=N3", "cid": 53260, "name": "Compound_53260", "mw": 234.3 }, { "smiles": "COC1=C(C=C(C=C1)C(C(CO)OC2=CC=C(C=C2)SC)O)OC", "cid": 53261, "name": "Compound_53261", "mw": 350.44 }, { "smiles": "C1C[NH2+]CC=C1C2=CNC3=C2C=C(C=C3)[N+](=O)[O-].[Cl-]", "cid": 53262, "name": "Compound_53262", "mw": 279.73 }, { "smiles": "C1CNCC=C1C2=CNC3=C2C=C(C=C3)[N+](=O)[O-]", "cid": 53263, "name": "Compound_53263", "mw": 243.27 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)[C@@H]([C@H]([C@H]5[C@@H]4O5)O)O", "cid": 53264, "name": "Compound_53264", "mw": 278.31 }, { "smiles": "C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC)C.[Cl-]", "cid": 53265, "name": "Compound_53265", "mw": 349.86 }, { "smiles": "C=CC(CO)Cl", "cid": 53267, "name": "Compound_53267", "mw": 106.55 }, { "smiles": "CC(=O)NC1CCC2=C1C=C3CCCC3=C2", "cid": 53268, "name": "Compound_53268", "mw": 215.3 }, { "smiles": "CC(C)[NH+](CC1=CC=CC=C1)CC(=O)NC2CCC3=C2C=C4CCCC4=C3.[Cl-]", "cid": 53269, "name": "Compound_53269", "mw": 398.98 }, { "smiles": "CC(C)N(CC1=CC=CC=C1)CC(=O)NC2CCC3=C2C=C4CCCC4=C3", "cid": 53270, "name": "Compound_53270", "mw": 362.52 }, { "smiles": "CCCC(=O)C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O", "cid": 53271, "name": "Compound_53271", "mw": 296.32 }, { "smiles": "CCN(CC)CN1C2=C(C=C(C=C2)Br)C(C1=O)(C3=CC=C(C=C3)C)C4=CC=C(C=C4)C", "cid": 53272, "name": "Compound_53272", "mw": 477.45 }, { "smiles": "CC1=CC=C(C=C1)C2(C3=C(C=CC(=C3)Br)N(C2=O)CN4CCOCC4)C5=CC=C(C=C5)C", "cid": 53273, "name": "Compound_53273", "mw": 491.43 }, { "smiles": "CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N.C(=CC(=O)O)C(=O)O", "cid": 53275, "name": "Compound_53275", "mw": 420.4 }, { "smiles": "CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N", "cid": 53276, "name": "Compound_53276", "mw": 304.33 }, { "smiles": "CC1C(OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3O)O)C4=C(C=C(C5=C(C6=C(C=C54)OC(C(C6=O)C)C)O)O)O)O)C", "cid": 53277, "name": "Compound_53277", "mw": 546.53 }, { "smiles": "CC(=O)N[C@@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC", "cid": 53278, "name": "Compound_53278", "mw": 399.44 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN2CCOCC2", "cid": 53279, "name": "Compound_53279", "mw": 248.33 }, { "smiles": "COC1=C(C(=CC(=C1O)Cl)O)Cl", "cid": 53280, "name": "Compound_53280", "mw": 209.03 }, { "smiles": "C[N+]1=C2C=CC(=CC2=CC3=CC=CC=C31)N.[Cl-]", "cid": 53282, "name": "Compound_53282", "mw": 244.72 }, { "smiles": "C[N+]1=C2C=C(C=CC2=CC3=CC=CC=C31)N.[Cl-]", "cid": 53283, "name": "Compound_53283", "mw": 244.72 }, { "smiles": "C[N+]1=C2C=CC=C(C2=CC3=CC=CC=C31)N.[Cl-]", "cid": 53284, "name": "Compound_53284", "mw": 244.72 }, { "smiles": "C#CCSCCN", "cid": 53286, "name": "Compound_53286", "mw": 115.2 }, { "smiles": "CC#CCSCCN", "cid": 53287, "name": "Compound_53287", "mw": 129.23 }, { "smiles": "C1=C2C(=CC(=C1Br)Br)C(=C(C(=C2Br)Br)Br)Br", "cid": 53288, "name": "Compound_53288", "mw": 601.55 }, { "smiles": "C1=C2C(=CC(=C1Br)Br)C(=C(C=C2Br)Br)Br", "cid": 53289, "name": "Compound_53289", "mw": 522.65 }, { "smiles": "C[C@]1([C@H](C=CC2=C1C=C3C=CC4=C5C3=C2C=CC5=CC=C4)O)O", "cid": 53290, "name": "Compound_53290", "mw": 300.36 }, { "smiles": "C1=C(C2=C(C(=C1Cl)Cl)OC3=C2C(=C(C=C3Cl)Cl)Cl)Cl", "cid": 53291, "name": "Compound_53291", "mw": 374.86 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C(=O)OCC(CCl)O", "cid": 53292, "name": "Compound_53292", "mw": 271.7 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=C(C=C4)I.[Cl-]", "cid": 53293, "name": "Compound_53293", "mw": 432.69 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)I", "cid": 53294, "name": "Compound_53294", "mw": 396.23 }, { "smiles": "CC1=CC=CC=C1[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", "cid": 53295, "name": "Compound_53295", "mw": 320.82 }, { "smiles": "CC1=CC=CC=C1NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 53296, "name": "Compound_53296", "mw": 284.36 }, { "smiles": "CC1=CC(=CC=C1)[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", "cid": 53297, "name": "Compound_53297", "mw": 320.82 }, { "smiles": "CC1=CC(=CC=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 53298, "name": "Compound_53298", "mw": 284.36 }, { "smiles": "CC(CCC1=CC=CC=C1)NC[C@@H](C2=CC(=C(C=C2)O)C(=O)N)O", "cid": 53299, "name": "Compound_53299", "mw": 328.41 }, { "smiles": "CC(CCC1=CC=CC=C1)NC[C@@H](C2=CC(=C(C=C2)O)C(=O)N)O.Cl", "cid": 53300, "name": "Compound_53300", "mw": 364.87 }, { "smiles": "CCCCC1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3", "cid": 53301, "name": "Compound_53301", "mw": 382.4 }, { "smiles": "CC1=CC2=C(N=C1N)N3C=CC=CC3=N2", "cid": 53302, "name": "Compound_53302", "mw": 198.23 }, { "smiles": "CC1=CC(=NC2=C1N=C3N2C=CC=C3)N", "cid": 53303, "name": "Compound_53303", "mw": 198.23 }, { "smiles": "CC1=CC2=NC3=C(N2C=C1)N=C(C=C3)N", "cid": 53304, "name": "Compound_53304", "mw": 198.23 }, { "smiles": "CC1=CN2C(=NC3=C2N=C(C=C3)N)C=C1", "cid": 53305, "name": "Compound_53305", "mw": 198.23 }, { "smiles": "CC1=CC=CC2=NC3=C(N12)N=C(C=C3)N", "cid": 53306, "name": "Compound_53306", "mw": 198.23 }, { "smiles": "C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CCC#N", "cid": 53307, "name": "Compound_53307", "mw": 341.77 }, { "smiles": "CCCCCC=CCC=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SCC(C(=O)O)N", "cid": 53308, "name": "Compound_53308", "mw": 439.62 }, { "smiles": "CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O", "cid": 53309, "name": "Compound_53309", "mw": 328.24 }, { "smiles": "C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)NC(=O)C(=O)C(C(C(CO)O)O)O)I)C(=O)NCC(CO)O)I", "cid": 53310, "name": "Compound_53310", "mw": 881.15 }, { "smiles": "CS(=O)(=O)C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 53311, "name": "Compound_53311", "mw": 348.43 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC(=CC=C4)[N+](=O)[O-]", "cid": 53312, "name": "Compound_53312", "mw": 315.33 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CN=CC=C4", "cid": 53313, "name": "Compound_53313", "mw": 271.32 }, { "smiles": "CS(=O)(=O)[O-].C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC(=CC=C4)Cl", "cid": 53314, "name": "Compound_53314", "mw": 400.89 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC(=CC=C4)Cl", "cid": 53315, "name": "Compound_53315", "mw": 304.78 }, { "smiles": "COC1=CC=CC(=C1)[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.CS(=O)(=O)[O-]", "cid": 53316, "name": "Compound_53316", "mw": 396.47 }, { "smiles": "COC1=CC=CC(=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 53317, "name": "Compound_53317", "mw": 300.36 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)NC4=CC=CC=C4C(=O)N.[Cl-]", "cid": 53318, "name": "Compound_53318", "mw": 349.82 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4C(=O)N", "cid": 53319, "name": "Compound_53319", "mw": 313.36 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=N4.[Cl-]", "cid": 53320, "name": "Compound_53320", "mw": 307.78 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=N4", "cid": 53321, "name": "Compound_53321", "mw": 271.32 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4[N+](=O)[O-].[Cl-]", "cid": 53322, "name": "Compound_53322", "mw": 351.79 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4[N+](=O)[O-]", "cid": 53323, "name": "Compound_53323", "mw": 315.33 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4I.[Cl-]", "cid": 53324, "name": "Compound_53324", "mw": 432.69 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4I", "cid": 53325, "name": "Compound_53325", "mw": 396.23 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4F.[Cl-]", "cid": 53326, "name": "Compound_53326", "mw": 324.79 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4F", "cid": 53327, "name": "Compound_53327", "mw": 288.32 }, { "smiles": "COC1=CC=CC=C1[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.CS(=O)(=O)[O-]", "cid": 53328, "name": "Compound_53328", "mw": 396.47 }, { "smiles": "COC1=CC=CC=C1NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 53329, "name": "Compound_53329", "mw": 300.36 }, { "smiles": "CCOC1=CC=CC=C1[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", "cid": 53330, "name": "Compound_53330", "mw": 350.85 }, { "smiles": "CCOC1=CC=CC=C1NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 53331, "name": "Compound_53331", "mw": 314.39 }, { "smiles": "CCC1=CC=CC=C1[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", "cid": 53332, "name": "Compound_53332", "mw": 334.85 }, { "smiles": "CCC1=CC=CC=C1NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 53333, "name": "Compound_53333", "mw": 298.39 }, { "smiles": "CC(C)C1=CC=CC=C1[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", "cid": 53334, "name": "Compound_53334", "mw": 348.88 }, { "smiles": "CC(C)C1=CC=CC=C1NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 53335, "name": "Compound_53335", "mw": 312.42 }, { "smiles": "CC(C)(C)C1=CC=CC=C1[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", "cid": 53336, "name": "Compound_53336", "mw": 362.9 }, { "smiles": "CC(C)(C)C1=CC=CC=C1NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 53337, "name": "Compound_53337", "mw": 326.44 }, { "smiles": "COC(=O)NC1=CC=CC=C1[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", "cid": 53338, "name": "Compound_53338", "mw": 379.85 }, { "smiles": "COC(=O)NC1=CC=CC=C1NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 53339, "name": "Compound_53339", "mw": 343.39 }, { "smiles": "CC(=O)NC1=CC=CC=C1[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", "cid": 53340, "name": "Compound_53340", "mw": 363.85 }, { "smiles": "CC(=O)NC1=CC=CC=C1NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 53341, "name": "Compound_53341", "mw": 327.39 }, { "smiles": "COC(=O)C1=CC=CC=C1[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", "cid": 53342, "name": "Compound_53342", "mw": 364.83 }, { "smiles": "COC(=O)C1=CC=CC=C1NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 53343, "name": "Compound_53343", "mw": 328.37 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)C#N", "cid": 53344, "name": "Compound_53344", "mw": 295.35 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)Br", "cid": 53345, "name": "Compound_53345", "mw": 349.23 }, { "smiles": "CNC1=CC(=CC=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 53346, "name": "Compound_53346", "mw": 299.38 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4N", "cid": 53347, "name": "Compound_53347", "mw": 285.35 }, { "smiles": "CCC(=O)C(CC(C)[NH+]1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 53348, "name": "Compound_53348", "mw": 385.98 }, { "smiles": "CCC1=NC=CN1C2=NN=C(C=C2)NN=C(C)C", "cid": 53349, "name": "Compound_53349", "mw": 244.3 }, { "smiles": "C1=CC(=CC=C1[NH3+])OCCCCOC2=CC=C(C=C2)[NH3+].[Cl-].[Cl-]", "cid": 53350, "name": "Compound_53350", "mw": 345.27 }, { "smiles": "C1=CC(=CC=C1N)OCCCCOC2=CC=C(C=C2)N", "cid": 53351, "name": "Compound_53351", "mw": 272.35 }, { "smiles": "C(CC#N)CNCCC#N", "cid": 53352, "name": "Compound_53352", "mw": 137.19 }, { "smiles": "C1=CC=C2C(=C1)NC=[N+]2CCl.[Cl-]", "cid": 53353, "name": "Compound_53353", "mw": 203.07 }, { "smiles": "CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC", "cid": 53359, "name": "Compound_53359", "mw": 357.35 }, { "smiles": "[2H]C1=C(C(=C2C(=C1[2H])C(C(C(C2([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])[2H])[2H]", "cid": 53360, "name": "Compound_53360", "mw": 144.28 }, { "smiles": "CN1CCCN(CC1)CCOC(C2=CC=CC=C2)C3=CC(=CC=C3)Cl", "cid": 53361, "name": "Compound_53361", "mw": 358.91 }, { "smiles": "CN1CCCN(CC1)CCCOC(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 53362, "name": "Compound_53362", "mw": 338.5 }, { "smiles": "CC(C)N1CCCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 53363, "name": "Compound_53363", "mw": 352.52 }, { "smiles": "CN1CCCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)F", "cid": 53364, "name": "Compound_53364", "mw": 342.46 }, { "smiles": "CN1CCCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 53365, "name": "Compound_53365", "mw": 324.47 }, { "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN3CCCN(CC3)C", "cid": 53366, "name": "Compound_53366", "mw": 338.5 }, { "smiles": "C[N+]1(CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)OC)C.[Br-].[Br-]", "cid": 53368, "name": "Compound_53368", "mw": 812.64 }, { "smiles": "CCOC(=O)[C@@H](CCC1=CC=CC=C1)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)O", "cid": 53370, "name": "Compound_53370", "mw": 376.45 }, { "smiles": "CC(=O)NC1=C(C=CC(=C1)C2=CC=CC(=C2)CC(=O)O)Cl", "cid": 53371, "name": "Compound_53371", "mw": 303.75 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=CC(=C2)CC(=O)O)N", "cid": 53372, "name": "Compound_53372", "mw": 227.26 }, { "smiles": "COC1=CC=C(C=C1)C2=CC(=CC(=C2)CC(=O)O)N", "cid": 53373, "name": "Compound_53373", "mw": 257.29 }, { "smiles": "C1=CC(=CC=C1C2=CC(=CC(=C2)CC(=O)O)N)Cl", "cid": 53374, "name": "Compound_53374", "mw": 261.71 }, { "smiles": "C1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)O", "cid": 53375, "name": "Compound_53375", "mw": 246.69 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=CC(=C2)CC(=O)O)Cl", "cid": 53376, "name": "Compound_53376", "mw": 246.69 }, { "smiles": "COC1=CC=C(C=C1)C2=CC(=CC(=C2)CC(=O)O)Cl", "cid": 53377, "name": "Compound_53377", "mw": 276.72 }, { "smiles": "C1=CC(=CC=C1C2=CC(=CC(=C2)CC(=O)O)Cl)Cl", "cid": 53378, "name": "Compound_53378", "mw": 281.14 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=CC(=C2)CC(=O)O)F", "cid": 53379, "name": "Compound_53379", "mw": 230.24 }, { "smiles": "CC(C1=CC=CC(=C1)C2=CC=C(C=C2)OC)C(=O)O", "cid": 53380, "name": "Compound_53380", "mw": 256.3 }, { "smiles": "CC(C1=CC=CC(=C1)C2=CC=C(C=C2)Cl)C(=O)O", "cid": 53381, "name": "Compound_53381", "mw": 260.72 }, { "smiles": "CC(C1=CC(=CC(=C1)C2=CC=CC=C2)Cl)C(=O)O", "cid": 53382, "name": "Compound_53382", "mw": 260.72 }, { "smiles": "CC(C1=CC(=CC(=C1)C2=CC=C(C=C2)OC)Cl)C(=O)O", "cid": 53383, "name": "Compound_53383", "mw": 290.75 }, { "smiles": "CC(C1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)Cl)C(=O)O", "cid": 53384, "name": "Compound_53384", "mw": 295.17 }, { "smiles": "CC(C1=CC(=CC(=C1)C2=CC=CC=C2)F)C(=O)O", "cid": 53385, "name": "Compound_53385", "mw": 244.26 }, { "smiles": "CC(C1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)F)C(=O)O", "cid": 53386, "name": "Compound_53386", "mw": 278.71 }, { "smiles": "C1=CC(=CC=C1C2=CC(=CC(=C2)CC(=O)O)F)Cl", "cid": 53387, "name": "Compound_53387", "mw": 264.68 }, { "smiles": "C[C@@H]1CN(C[C@@H](N1)C)CCCN2C3=CC=CC=C3C4=CC=CC=C42.Cl.Cl", "cid": 53388, "name": "Compound_53388", "mw": 394.39 }, { "smiles": "C[C@@H]1CN(C[C@@H](N1)C)CCCN2C3=CC=CC=C3C4=CC=CC=C42", "cid": 53389, "name": "Compound_53389", "mw": 321.47 }, { "smiles": "COC1=CC=C(C=C1)N=C(CC2=CC=CC=C2)N", "cid": 53390, "name": "Compound_53390", "mw": 240.31 }, { "smiles": "COC1=C(C=C(C=C1)N=C=S)N=C=S", "cid": 53391, "name": "Compound_53391", "mw": 222.29 }, { "smiles": "CC1([C@H]([C@@H]1C(=O)OCC2=C(C(=C(C(=C2F)F)F)F)F)C=C(Cl)Cl)C", "cid": 53392, "name": "Compound_53392", "mw": 389.15 }, { "smiles": "CCCCCCCCCN(C)N=O", "cid": 53393, "name": "Compound_53393", "mw": 186.3 }, { "smiles": "CCCCCCCCCCN(C)N=O", "cid": 53394, "name": "Compound_53394", "mw": 200.33 }, { "smiles": "CC(C)NCCOC1=C(C2=C(C=CO2)C(=C1NC(=O)C)OC)OC.I", "cid": 53395, "name": "Compound_53395", "mw": 464.3 }, { "smiles": "CC(C)NCCOC1=C(C2=C(C=CO2)C(=C1NC(=O)C)OC)OC", "cid": 53396, "name": "Compound_53396", "mw": 336.39 }, { "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCNC3CCCCC3)OC)OC=C2)OC.O.Cl", "cid": 53397, "name": "Compound_53397", "mw": 430.93 }, { "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCNC3CCCCC3)OC)OC=C2)OC", "cid": 53398, "name": "Compound_53398", "mw": 376.45 }, { "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCN3CCOCC3)OC)OC=C2)OC.Cl", "cid": 53399, "name": "Compound_53399", "mw": 400.86 }, { "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCN3CCOCC3)OC)OC=C2)OC", "cid": 53400, "name": "Compound_53400", "mw": 364.4 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCC[NH+]3CCCCC3)NC=O.[Cl-]", "cid": 53401, "name": "Compound_53401", "mw": 384.86 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCC3)NC=O", "cid": 53402, "name": "Compound_53402", "mw": 348.4 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCC3)NC(=O)C(F)(F)F.Cl", "cid": 53403, "name": "Compound_53403", "mw": 452.86 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCC3)NC(=O)C(F)(F)F", "cid": 53404, "name": "Compound_53404", "mw": 416.4 }, { "smiles": "CC(C)C(=O)NC1=C(C2=C(C(=C1OCC[NH+]3CCCCC3)OC)OC=C2)OC.[Cl-]", "cid": 53405, "name": "Compound_53405", "mw": 426.94 }, { "smiles": "CC(C)C(=O)NC1=C(C2=C(C(=C1OCCN3CCCCC3)OC)OC=C2)OC", "cid": 53406, "name": "Compound_53406", "mw": 390.48 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCC[NH+]3CCCCC3)NC(=O)C4=CC=CC=C4.[Cl-]", "cid": 53407, "name": "Compound_53407", "mw": 460.96 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCC3)NC(=O)C4=CC=CC=C4", "cid": 53408, "name": "Compound_53408", "mw": 424.5 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCC[NH+]3CCCCC3)NC(=O)OC.[Cl-]", "cid": 53409, "name": "Compound_53409", "mw": 414.89 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCC3)NC(=O)OC", "cid": 53410, "name": "Compound_53410", "mw": 378.43 }, { "smiles": "CCOC(=O)NC1=C(C2=C(C(=C1OCC[NH+]3CCCCC3)OC)OC=C2)OC.[Cl-]", "cid": 53411, "name": "Compound_53411", "mw": 428.91 }, { "smiles": "CCOC(=O)NC1=C(C2=C(C(=C1OCCN3CCCCC3)OC)OC=C2)OC", "cid": 53412, "name": "Compound_53412", "mw": 392.45 }, { "smiles": "CC(C)OC(=O)NC1=C(C2=C(C(=C1OCCN3CCCCC3)OC)OC=C2)OC", "cid": 53413, "name": "Compound_53413", "mw": 406.48 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCC[NH+]3CCCCC3)NC(=O)OC4CCCCC4.C(=O)(C(=O)[O-])O", "cid": 53414, "name": "Compound_53414", "mw": 536.58 }, { "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCC3)NC(=O)OC4CCCCC4", "cid": 53415, "name": "Compound_53415", "mw": 446.54 }, { "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCNC)OC)OC=C2)OC.I", "cid": 53416, "name": "Compound_53416", "mw": 436.25 }, { "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCNC)OC)OC=C2)OC", "cid": 53417, "name": "Compound_53417", "mw": 308.33 }, { "smiles": "CCNCCOC1=C(C2=C(C=CO2)C(=C1NC(=O)C)OC)OC.C(=O)(C(=O)O)O", "cid": 53418, "name": "Compound_53418", "mw": 412.4 }, { "smiles": "CCNCCOC1=C(C2=C(C=CO2)C(=C1NC(=O)C)OC)OC", "cid": 53419, "name": "Compound_53419", "mw": 322.36 }, { "smiles": "CC(=O)NC1=NC(=CS1)C2=CC=CO2", "cid": 53420, "name": "Compound_53420", "mw": 208.24 }, { "smiles": "CCOP(=O)(CC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2)OCC", "cid": 53421, "name": "Compound_53421", "mw": 361.4 }, { "smiles": "C[C@H]1CC[C@@H]2C(C(O[C@@H]3[C@@]24[C@@H]1CC[C@](O3)(OO4)C)CCCOC(=O)O)C", "cid": 53422, "name": "Compound_53422", "mw": 370.44 }, { "smiles": "C1=CC2=C(C=CC3=C2C=C(O3)[N+](=O)[O-])C=C1Br", "cid": 53423, "name": "Compound_53423", "mw": 292.09 }, { "smiles": "COC1=CC2=C(C=C1)C3=C(C=C2)OC(=C3)[N+](=O)[O-]", "cid": 53424, "name": "Compound_53424", "mw": 243.22 }, { "smiles": "COC1=CC2=C(C=C1)C=CC3=C2C=C(O3)[N+](=O)[O-]", "cid": 53425, "name": "Compound_53425", "mw": 243.22 }, { "smiles": "COC1=CC2=C(C=C(O2)[N+](=O)[O-])C3=CC=CC=C31", "cid": 53426, "name": "Compound_53426", "mw": 243.22 }, { "smiles": "C1=CC=C2C(=C1)C(=CC3=C2OC(=C3)[N+](=O)[O-])Cl", "cid": 53427, "name": "Compound_53427", "mw": 247.64 }, { "smiles": "COC1=CC2=C(C3=CC=CC=C31)OC(=C2)[N+](=O)[O-]", "cid": 53428, "name": "Compound_53428", "mw": 243.22 }, { "smiles": "COC1=CC=CC2=CC3=C(C=C21)OC(=C3)[N+](=O)[O-]", "cid": 53429, "name": "Compound_53429", "mw": 243.22 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=C(OC3=C2Br)[N+](=O)[O-]", "cid": 53430, "name": "Compound_53430", "mw": 292.09 }, { "smiles": "CC(C)(C(C(Cl)(Cl)Cl)O)C(=O)C1=CC=CC=C1", "cid": 53431, "name": "Compound_53431", "mw": 295.59 }, { "smiles": "CC1=NC2=CC=CC=C2CC(N1C)C3=CC=CC=C3", "cid": 53432, "name": "Compound_53432", "mw": 250.34 }, { "smiles": "C1=CC=C(C=C1)CCC(=O)NCC(=O)NO", "cid": 53433, "name": "Compound_53433", "mw": 222.24 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C4=C2[C@@H]([C@H]([C@@H]5[C@H]4O5)O)O", "cid": 53434, "name": "Compound_53434", "mw": 278.31 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)OCC(C)C", "cid": 53435, "name": "Compound_53435", "mw": 391.42 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)OCCC(C)C", "cid": 53436, "name": "Compound_53436", "mw": 405.45 }, { "smiles": "CCCCCCCCOC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", "cid": 53437, "name": "Compound_53437", "mw": 447.53 }, { "smiles": "CCCCCCCCCCOC1=C(C(=O)C2=C(C1=O)C(C3(N2CC4C3N4)OC)COC(=O)N)C", "cid": 53438, "name": "Compound_53438", "mw": 475.59 }, { "smiles": "CN1CCCC1CC(=O)C2=CC=CC=C2", "cid": 53439, "name": "Compound_53439", "mw": 203.29 }, { "smiles": "CN1CCCC1CC(=O)C2=CC=CS2", "cid": 53440, "name": "Compound_53440", "mw": 209.31 }, { "smiles": "C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=CC=C3Cl)NC2=O", "cid": 53441, "name": "Compound_53441", "mw": 298.73 }, { "smiles": "C1=CC=C(C=C1)N2C(=O)C(=CC3=CC(=CC=C3)Cl)NC2=O", "cid": 53445, "name": "Compound_53445", "mw": 298.73 }, { "smiles": "C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(C=C3)Cl)NC2=O", "cid": 53449, "name": "Compound_53449", "mw": 298.73 }, { "smiles": "COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]", "cid": 53453, "name": "Compound_53453", "mw": 506.51 }, { "smiles": "CC(C)C1=CC2=CC=CC=C2C3=C1N=C(N3)C4=CC=C(C=C4)OC", "cid": 53454, "name": "Compound_53454", "mw": 316.4 }, { "smiles": "CC(=O)C(=O)C(=O)N(C1=CC=CC=C1)N(C)N=O.O", "cid": 53455, "name": "Compound_53455", "mw": 267.24 }, { "smiles": "CC(=O)C(=O)C(=O)N(C1=CC=CC=C1)N(C)N=O", "cid": 53456, "name": "Compound_53456", "mw": 249.23 }, { "smiles": "COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)NC4C(C(C(CO4)O)O)O)OC)OC", "cid": 53457, "name": "Compound_53457", "mw": 505.59 }, { "smiles": "C1CN(CCC1NC2=NC=CC=N2)CC3=CC4=C(C=C3)OCO4", "cid": 53458, "name": "Compound_53458", "mw": 312.37 }, { "smiles": "CN(C1CCN(CC1)CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4", "cid": 53459, "name": "Compound_53459", "mw": 326.4 }, { "smiles": "CN(CC1=CC2=C(C=C1)OCO2)C3CCNC(C3)C4=NC=CC=N4", "cid": 53460, "name": "Compound_53460", "mw": 326.4 }, { "smiles": "C1=CC=C2C(=C1)C=CC(=C2CCC3=NNN=N3)O", "cid": 53461, "name": "Compound_53461", "mw": 240.27 }, { "smiles": "CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N", "cid": 53462, "name": "Compound_53462", "mw": 198.23 }, { "smiles": "CCN(C(=O)OC1=CC=CC2=CC=CC=C21)N=O", "cid": 53463, "name": "Compound_53463", "mw": 244.25 }, { "smiles": "CCCN(C(=O)OC1=CC=CC2=CC=CC=C21)N=O", "cid": 53464, "name": "Compound_53464", "mw": 258.28 }, { "smiles": "CCCCN(C(=O)OC1=CC=CC2=CC=CC=C21)N=O", "cid": 53465, "name": "Compound_53465", "mw": 272.3 }, { "smiles": "COC1=CC=CC(=C1)C2=NN(C=N2)C3=CC=CC=C3C=O", "cid": 53466, "name": "Compound_53466", "mw": 279.3 }, { "smiles": "CNC(=O)N1CC(C1)OC2=CC=CC(=C2)C(F)(F)F", "cid": 53467, "name": "Compound_53467", "mw": 274.24 }, { "smiles": "CCC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I", "cid": 53468, "name": "Compound_53468", "mw": 570.89 }, { "smiles": "C1=CC(=C(C(=C1)Cl)Cl)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O", "cid": 53469, "name": "Compound_53469", "mw": 447.92 }, { "smiles": "CC(=O)N(C1=CC=C(C=C1)C2=CC=C(C=C2)F)O", "cid": 53470, "name": "Compound_53470", "mw": 245.25 }, { "smiles": "CC(=O)CC1(C2=C(C=CC(=C2)Br)NC1=O)O", "cid": 53471, "name": "Compound_53471", "mw": 284.11 }, { "smiles": "C1=CC=C2C=[N+](C=CC2=C1)N.[O-]Cl(=O)(=O)=O", "cid": 53472, "name": "Compound_53472", "mw": 244.63 }, { "smiles": "C1=CC=C2C=[N+](C=CC2=C1)NC(=O)C3=CC=C(C=C3)Cl.[Cl-]", "cid": 53474, "name": "Compound_53474", "mw": 319.19 }, { "smiles": "COC1=C(C(=C(C(=C1Cl)C=O)Cl)OC)O", "cid": 53476, "name": "Compound_53476", "mw": 251.06 }, { "smiles": "C1=CC=C(C(=C1)C(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl)NC(=O)CNC(=O)C[NH3+].[Br-]", "cid": 53477, "name": "Compound_53477", "mw": 471.7 }, { "smiles": "C1=CC=C(C(=C1)C(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl)NC(=O)CNC(=O)CN", "cid": 53478, "name": "Compound_53478", "mw": 390.78 }, { "smiles": "COC1=C(C(=C(C(=C1)C=O)Cl)OC)O", "cid": 53479, "name": "Compound_53479", "mw": 216.62 }, { "smiles": "C1=CC(=CC=C1C=CC#N)Br", "cid": 53480, "name": "Compound_53480", "mw": 208.06 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC3CO3)C)C", "cid": 53481, "name": "Compound_53481", "mw": 289.33 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC3CO3)C4=CC=CC=C4)C", "cid": 53482, "name": "Compound_53482", "mw": 351.4 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(C[NH2+]C(C)C)O)C)C.[Cl-]", "cid": 53483, "name": "Compound_53483", "mw": 384.9 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(CNC(C)C)O)C)C", "cid": 53484, "name": "Compound_53484", "mw": 348.44 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(C[NH2+]CC3=CC=CC=C3)O)C)C.[Cl-]", "cid": 53485, "name": "Compound_53485", "mw": 432.95 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(CNCC3=CC=CC=C3)O)C)C", "cid": 53486, "name": "Compound_53486", "mw": 396.49 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(C[NH2+]CC3=CC=CC=C3)O)C4=CC=CC=C4)C.[Cl-]", "cid": 53487, "name": "Compound_53487", "mw": 495.02 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(CNCC3=CC=CC=C3)O)C4=CC=CC=C4)C", "cid": 53488, "name": "Compound_53488", "mw": 458.56 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(C[NH2+]C(C)C)O)C3=CC=CC=C3)C.[Cl-]", "cid": 53489, "name": "Compound_53489", "mw": 446.98 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(CNC(C)C)O)C3=CC=CC=C3)C", "cid": 53490, "name": "Compound_53490", "mw": 410.51 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C=CC3=C2C=CC=C3OCC(C[NH2+]C(C)C)O)C.[Cl-]", "cid": 53491, "name": "Compound_53491", "mw": 421.92 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C=CC3=C2C=CC=C3OCC(CNC(C)C)O)C", "cid": 53492, "name": "Compound_53492", "mw": 385.46 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C=CC3=C2C=CC=C3OCC(C[NH2+]CC4=CC=CC=C4)O)C.[Cl-]", "cid": 53493, "name": "Compound_53493", "mw": 469.97 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C=CC3=C2C=CC=C3OCC(CNCC4=CC=CC=C4)O)C", "cid": 53494, "name": "Compound_53494", "mw": 433.5 }, { "smiles": "COC1=CC=C(C=C1)C2=CC3=C(N2C4=CC=CC=C4)CCCC3=O", "cid": 53495, "name": "Compound_53495", "mw": 317.39 }, { "smiles": "CC(C)N1C2=C(C=C1C3=CC=C(C=C3)OC)C(=O)CCC2", "cid": 53496, "name": "Compound_53496", "mw": 283.37 }, { "smiles": "C1C(O1)COC2=CC=CC3=C2C=C(N3C4=CC=CC=C4)C5=CC=CC=C5", "cid": 53497, "name": "Compound_53497", "mw": 341.41 }, { "smiles": "COC1=CC=C(C=C1)C2=CC3=C(N2C4=CC=CC=C4)C=CC=C3OCC5CO5", "cid": 53498, "name": "Compound_53498", "mw": 371.44 }, { "smiles": "CCOC(=O)C1=C(C2=C(N1C)C=CC=C2OCC(C[NH2+]CCC3=CC(=C(C=C3)OC)OC)O)C.[Cl-]", "cid": 53499, "name": "Compound_53499", "mw": 507.03 }, { "smiles": "CCOC(=O)C1=C(C2=C(N1C)C=CC=C2OCC(CNCCC3=CC(=C(C=C3)OC)OC)O)C", "cid": 53500, "name": "Compound_53500", "mw": 470.57 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)OCC(C[NH2+]C(C)C)O)C3=CC=CC=C3.[Cl-]", "cid": 53501, "name": "Compound_53501", "mw": 433.93 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)OCC(CNC(C)C)O)C3=CC=CC=C3", "cid": 53502, "name": "Compound_53502", "mw": 397.47 }, { "smiles": "B(C1=CC=C(C=C1)CC(C(=O)O)N)(O)O", "cid": 53503, "name": "Compound_53503", "mw": 209.01 }, { "smiles": "C[C@H](C(=O)N1CCC[C@@H]1C(=O)O)N[C@H](CCC2=CC=CC=C2)C(=O)O", "cid": 53504, "name": "Compound_53504", "mw": 348.4 }, { "smiles": "CC1C2=CC(=C(C=C2CCN1CCC3=CC=C(C=C3)N)OC)OC", "cid": 53505, "name": "Compound_53505", "mw": 326.44 }, { "smiles": "CN(C)C1=NC2=C(C=C(C=C2)Cl)C(=NC1O)C3=CC=CC=C3", "cid": 53506, "name": "Compound_53506", "mw": 313.79 }, { "smiles": "CC(C)CN(CC(C)C)CN1CCN(C1=O)C2=NC=C(S2)[N+](=O)[O-]", "cid": 53507, "name": "Compound_53507", "mw": 355.46 }, { "smiles": "CCC=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3", "cid": 53508, "name": "Compound_53508", "mw": 338.45 }, { "smiles": "CC(C)C(C1=CC=C(C=C1)Br)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "cid": 53510, "name": "Compound_53510", "mw": 464.36 }, { "smiles": "CNC[C@@H](CC12CCC(C3=CC=CC=C31)C4=CC=CC=C24)O", "cid": 53511, "name": "Compound_53511", "mw": 293.41 }, { "smiles": "CC1([C@@H](N2C(S1)C(C2=O)NC(=O)[C@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)[C@H]4C(S(=O)(=O)C5N4C(=O)C5)(C)C)C", "cid": 53512, "name": "Compound_53512", "mw": 594.67 }, { "smiles": "C1=CC(=CC(=C1)Cl)OC2=CC=C(C=C2)NO", "cid": 53515, "name": "Compound_53515", "mw": 235.67 }, { "smiles": "CN1C=C(C(=O)C2=C1C=C(C=C2)F)SOC", "cid": 53516, "name": "Compound_53516", "mw": 239.27 }, { "smiles": "CCCCC1=NC(=C(S1)C)C", "cid": 53517, "name": "Compound_53517", "mw": 169.29 }, { "smiles": "CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl", "cid": 53518, "name": "Compound_53518", "mw": 372.81 }, { "smiles": "CCC1=CC(=NC2=CC=CC=C21)C", "cid": 53520, "name": "Compound_53520", "mw": 171.24 }, { "smiles": "CN1C(=O)C(NC1=O)CC2=CC(=CC=C2)Br", "cid": 53521, "name": "Compound_53521", "mw": 283.12 }, { "smiles": "CCN1CCN(C(=O)C1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@]2([C@@H]3N(C2=O)C(=C(CS3)CSC4=NN=NN4C)C(=O)O)OC", "cid": 53522, "name": "Compound_53522", "mw": 627.66 }, { "smiles": "CCOC(=O)CN1C(=O)C(NC1=O)CC2=CC(=CC=C2)C(F)(F)F", "cid": 53523, "name": "Compound_53523", "mw": 344.29 }, { "smiles": "C1=CC2=C(C=C1Cl)C3=C(O2)C=C(C=C3Cl)Cl", "cid": 53524, "name": "Compound_53524", "mw": 271.53 }, { "smiles": "CCN(CC)CCOC(C1=CC=CC=C1)C(=O)NC2=C(C=CC=C2C)C", "cid": 53525, "name": "Compound_53525", "mw": 354.49 }, { "smiles": "CC1[C@H](C(C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O", "cid": 53527, "name": "Compound_53527", "mw": 534.69 }, { "smiles": "CCN(CC)CCNC1=CC=CC=C1C2=CC=CC=C2NC(=O)CC3=CC=C(C=C3)[N+](=O)[O-]", "cid": 53528, "name": "Compound_53528", "mw": 446.55 }, { "smiles": "C1=CC(=CC=C1C(=O)C2=CC3=C(C=C2)N(C(=O)O3)CC(=O)O)Cl", "cid": 53529, "name": "Compound_53529", "mw": 331.71 }, { "smiles": "C1=CC=C(C(=C1)C(=O)C2=CC3=C(C=C2)N(C(=O)O3)CC(=O)O)Cl", "cid": 53530, "name": "Compound_53530", "mw": 331.71 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N(C(=O)O3)CCC(=O)O", "cid": 53531, "name": "Compound_53531", "mw": 311.29 }, { "smiles": "C1=CC(=CC=C1C(=O)C2=CC3=C(C=C2)N(C(=O)O3)CCC(=O)O)Cl", "cid": 53532, "name": "Compound_53532", "mw": 345.74 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N(C(=O)O3)CCC(=O)O", "cid": 53533, "name": "Compound_53533", "mw": 341.32 }, { "smiles": "C1=CC=C(C(=C1)C(=O)C2=CC3=C(C=C2)N(C(=O)O3)CCC(=O)O)Cl", "cid": 53534, "name": "Compound_53534", "mw": 345.74 }, { "smiles": "C1=CSC(=C1)C(=O)C2=CC3=C(C=C2)N(C(=O)O3)CCC(=O)O", "cid": 53535, "name": "Compound_53535", "mw": 317.32 }, { "smiles": "CC(C(=O)O)N1C2=C(C=C(C=C2)C(=O)C3=CC=CC=C3)OC1=O", "cid": 53536, "name": "Compound_53536", "mw": 311.29 }, { "smiles": "CC(C(=O)O)N1C2=C(C=C(C=C2)C(=O)C3=CC=C(C=C3)Cl)OC1=O", "cid": 53537, "name": "Compound_53537", "mw": 345.74 }, { "smiles": "CC(C(=O)O)N1C2=C(C=C(C=C2)C(=O)C3=CC=C(C=C3)OC)OC1=O", "cid": 53538, "name": "Compound_53538", "mw": 341.32 }, { "smiles": "CC(C(=O)O)N1C2=C(C=C(C=C2)C(=O)C3=CC=CC=C3Cl)OC1=O", "cid": 53539, "name": "Compound_53539", "mw": 345.74 }, { "smiles": "CC(C(=O)O)N1C2=C(C=C(C=C2)C(=O)C3=CC=CS3)OC1=O", "cid": 53540, "name": "Compound_53540", "mw": 317.32 }, { "smiles": "CC(CCC(=O)N(CC(=O)O)N=O)C1CCC2C1([C@H](CC3C2[C@@H](CC4C3(CC[C@H](C4)O)C)O)O)C", "cid": 53541, "name": "Compound_53541", "mw": 494.63 }, { "smiles": "CN(C(=O)C1=CC2=CC=CC=C2C=C1)O", "cid": 53542, "name": "Compound_53542", "mw": 201.22 }, { "smiles": "CCN(C1=C(C(=C(C(=C1I)NC(=O)CCS(=O)(=O)CCC(=O)NC2=C(C(=C(C(=C2I)C(=O)[O-])I)N(CC)C(=O)C)I)I)C(=O)[O-])I)C(=O)C.[Na+].[Na+]", "cid": 53554, "name": "Compound_53554", "mw": 1418.01 }, { "smiles": "CC1=C(C2=CC=CC=C2N1CCC(=O)O)CN3C=CN=C3", "cid": 53555, "name": "Compound_53555", "mw": 283.33 }, { "smiles": "C1=CC=C(C=C1)P(C2=CC=CC=C2)(OCC(F)(F)F)(OCC(F)(F)F)OCC(F)(F)F", "cid": 53556, "name": "Compound_53556", "mw": 482.28 }, { "smiles": "COC1=CC=C(C=C1)CC(=O)NCC(=O)NO", "cid": 53557, "name": "Compound_53557", "mw": 238.24 }, { "smiles": "C1=CC(=C(N=C1)Cl)C(=O)NCC(=O)O", "cid": 53558, "name": "Compound_53558", "mw": 214.61 }, { "smiles": "C1=CC(=C(N=C1)Cl)C(=O)NCCC(=O)O", "cid": 53559, "name": "Compound_53559", "mw": 228.63 }, { "smiles": "C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=C(N=CC=C2)Cl", "cid": 53560, "name": "Compound_53560", "mw": 304.73 }, { "smiles": "C1=CC=C(C=C1)COC2=C(C=CC=N2)C(=O)NCC(=O)O", "cid": 53561, "name": "Compound_53561", "mw": 286.29 }, { "smiles": "C1=CNC(=O)C(=C1)C(=O)NCC(=O)O", "cid": 53562, "name": "Compound_53562", "mw": 196.16 }, { "smiles": "C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)OCC(=O)O", "cid": 53563, "name": "Compound_53563", "mw": 256.26 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C2=C(C(=CC=C2)OCC(=O)O)C", "cid": 53564, "name": "Compound_53564", "mw": 284.31 }, { "smiles": "CC1=C(C=CC=C1OCC(=O)O)C(=O)C2=CC=C(C=C2)Cl", "cid": 53565, "name": "Compound_53565", "mw": 304.73 }, { "smiles": "CCOC(=O)C1=C(SC2=C1CC(CC2)C)NC(=O)CN3CCCCC3", "cid": 53566, "name": "Compound_53566", "mw": 364.51 }, { "smiles": "C1=CC=C(C=C1)OC2=C(C=CC=N2)C(=O)NCCCC(=O)O", "cid": 53567, "name": "Compound_53567", "mw": 300.31 }, { "smiles": "CCCCCNCC(=O)N.Cl", "cid": 53568, "name": "Compound_53568", "mw": 180.68 }, { "smiles": "CCCCCNCC(=O)N", "cid": 53569, "name": "Compound_53569", "mw": 144.22 }, { "smiles": "CC1=C(C(=CC=C1)C)NCC(=O)N(C)C", "cid": 53570, "name": "Compound_53570", "mw": 206.29 }, { "smiles": "CC12C3=CC=CC=C3CC(N1)C4=CC=CC=C24.C(=CC(=O)O)C(=O)O", "cid": 53580, "name": "Compound_53580", "mw": 337.38 }, { "smiles": "CC(=O)NC1=C2CC(=O)C(=CC=C2C3=C(C(=C(C=C3CC1)OC)OC)OC)CNCCCC[C@H](C(=O)O)N", "cid": 53581, "name": "Compound_53581", "mw": 527.62 }, { "smiles": "COC1=C(C=CC(=C1Cl)Cl)O", "cid": 53582, "name": "Compound_53582", "mw": 193.03 }, { "smiles": "CC(=O)NC(CSCCBr)C(=O)OC", "cid": 53583, "name": "Compound_53583", "mw": 284.18 }, { "smiles": "CC(=O)COC(=O)CNC(=O)OCC1=CC=CC=C1", "cid": 53584, "name": "Compound_53584", "mw": 265.26 }, { "smiles": "COCOC(=O)CNC(=O)OCC1=CC=CC=C1", "cid": 53585, "name": "Compound_53585", "mw": 253.25 }, { "smiles": "COCCOC(=O)CNC(=O)OCC1=CC=CC=C1", "cid": 53586, "name": "Compound_53586", "mw": 267.28 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)OC=C", "cid": 53587, "name": "Compound_53587", "mw": 255.29 }, { "smiles": "CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "cid": 53588, "name": "Compound_53588", "mw": 448.12 }, { "smiles": "C1=CC(=CC=C1N)P(=O)(O)O", "cid": 53590, "name": "Compound_53590", "mw": 173.11 }, { "smiles": "CC1(C2CCC1(C(C2OC(=O)C3=CC=C(C=C3)N)N4CCCCC4)C)C", "cid": 53591, "name": "Compound_53591", "mw": 356.51 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C(=N2)C=CC=C3[N+](=O)[O-])[NH2+]CC[NH+](CCO)CCO.[Cl-].[Cl-]", "cid": 53592, "name": "Compound_53592", "mw": 443.33 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C(=N2)C=CC=C3[N+](=O)[O-])NCCN(CCO)CCO", "cid": 53593, "name": "Compound_53593", "mw": 370.41 }, { "smiles": "CCCCN1CCC(CC1)(C2=CC=CC=C2)C(=O)N3CCC4=CC(=C(C=C4C3CC5=CC(=C(C=C5)OC)OC)OC)OC", "cid": 53594, "name": "Compound_53594", "mw": 586.77 }, { "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C([C@]4([C@H]5C6OC(=O)C7=CC=CC=C7)OC(=O)C)O)OC)O)C(CC2OC(=O)C)OC)OC)COC", "cid": 53595, "name": "Compound_53595", "mw": 687.78 }, { "smiles": "C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)C=CBr", "cid": 53596, "name": "Compound_53596", "mw": 349.14 }, { "smiles": "CP(=O)(CCC(C(=O)[O-])N)O.[NH4+]", "cid": 53597, "name": "Compound_53597", "mw": 198.16 }, { "smiles": "C1=CC(=C(C=C1I)I)OCC(=O)O", "cid": 53598, "name": "Compound_53598", "mw": 403.94 }, { "smiles": "C1=CC(=CC=C1C(=O)C[NH+]2C=CN=C2)[N+](=O)[O-].[Cl-]", "cid": 53599, "name": "Compound_53599", "mw": 267.67 }, { "smiles": "C1=CC(=CC=C1C(=O)CN2C=CN=C2)[N+](=O)[O-]", "cid": 53600, "name": "Compound_53600", "mw": 231.21 }, { "smiles": "C.C1=CC(=CC=C1C(=O)C[NH+]2C=CN=C2)N.[Cl-]", "cid": 53601, "name": "Compound_53601", "mw": 253.73 }, { "smiles": "C1=CC(=CC=C1C(=O)CN2C=CN=C2)N", "cid": 53602, "name": "Compound_53602", "mw": 201.23 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C(=O)C[NH+]2C=CN=C2.[Cl-]", "cid": 53603, "name": "Compound_53603", "mw": 279.73 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C(=O)CN2C=CN=C2", "cid": 53604, "name": "Compound_53604", "mw": 243.27 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)C(C[NH+]3C=CN=C3)O.[Cl-]", "cid": 53605, "name": "Compound_53605", "mw": 316.79 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)C(CN3C=CN=C3)O", "cid": 53606, "name": "Compound_53606", "mw": 280.33 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)C(=O)C[NH+]2C=CN=C2.[Cl-]", "cid": 53607, "name": "Compound_53607", "mw": 278.78 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)C(=O)CN2C=CN=C2", "cid": 53608, "name": "Compound_53608", "mw": 242.32 }, { "smiles": "CCC(C)C1=CC=C(C=C1)C(=O)C[NH+]2C=CN=C2.[Cl-]", "cid": 53609, "name": "Compound_53609", "mw": 278.78 }, { "smiles": "CCC(C)C1=CC=C(C=C1)C(=O)CN2C=CN=C2", "cid": 53610, "name": "Compound_53610", "mw": 242.32 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2C(=O)C[NH+]3C=CN=C3.[Cl-]", "cid": 53611, "name": "Compound_53611", "mw": 298.77 }, { "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2C(=O)CN3C=CN=C3", "cid": 53612, "name": "Compound_53612", "mw": 262.31 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)C(=O)C[NH+]3C=CN=C3.[Cl-]", "cid": 53613, "name": "Compound_53613", "mw": 298.77 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)C(=O)CN3C=CN=C3", "cid": 53614, "name": "Compound_53614", "mw": 262.31 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(C[NH+]3C=CN=C3)O.[Cl-]", "cid": 53615, "name": "Compound_53615", "mw": 300.79 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(CN3C=CN=C3)O", "cid": 53616, "name": "Compound_53616", "mw": 264.33 }, { "smiles": "CC(C(C1=CC=C(C=C1)C2=CC=CC=C2)O)[NH+]3C=CN=C3.[Cl-]", "cid": 53617, "name": "Compound_53617", "mw": 314.82 }, { "smiles": "CC(C(C1=CC=C(C=C1)C2=CC=CC=C2)O)N3C=CN=C3", "cid": 53618, "name": "Compound_53618", "mw": 278.36 }, { "smiles": "CC(C)(C(C1=CC=C(C=C1)C2=CC=CC=C2)O)[NH+]3C=CN=C3.[Cl-]", "cid": 53619, "name": "Compound_53619", "mw": 328.84 }, { "smiles": "CC(C)(C(C1=CC=C(C=C1)C2=CC=CC=C2)O)N3C=CN=C3", "cid": 53620, "name": "Compound_53620", "mw": 292.38 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(CC[NH+]3C=CN=C3)O.[Cl-]", "cid": 53621, "name": "Compound_53621", "mw": 314.82 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(CCN3C=CN=C3)O", "cid": 53622, "name": "Compound_53622", "mw": 278.35 }, { "smiles": "CC(C[NH+]1C=CN=C1)C(C2=CC=C(C=C2)C3=CC=CC=C3)O.[Cl-]", "cid": 53623, "name": "Compound_53623", "mw": 328.84 }, { "smiles": "CC(CN1C=CN=C1)C(C2=CC=C(C=C2)C3=CC=CC=C3)O", "cid": 53624, "name": "Compound_53624", "mw": 292.38 }, { "smiles": "C1=CC=C(C=C1)CCC2=CC=C(C=C2)C(CN3C=CN=C3)O.Cl", "cid": 53625, "name": "Compound_53625", "mw": 328.84 }, { "smiles": "C1=CC=C(C=C1)CCC2=CC=C(C=C2)C(CN3C=CN=C3)O", "cid": 53626, "name": "Compound_53626", "mw": 292.38 }, { "smiles": "CC(C1=C(C=CC(=C1)CCC2=CC=CC=C2)CO)[NH+]3C=CN=C3.[Cl-]", "cid": 53627, "name": "Compound_53627", "mw": 342.87 }, { "smiles": "CC(C1=C(C=CC(=C1)CCC2=CC=CC=C2)CO)N3C=CN=C3", "cid": 53628, "name": "Compound_53628", "mw": 306.41 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCS(=O)CNC(=O)OC3=CC=CC4=C3OC(C4)(C)C)C", "cid": 53629, "name": "Compound_53629", "mw": 488.56 }, { "smiles": "CCCCCCOS(=O)N(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 53630, "name": "Compound_53630", "mw": 369.48 }, { "smiles": "CC1=C(C(=CC=C1)C)OS(=O)CNC(=O)OC2=CC=CC3=C2OC(C3)(C)C", "cid": 53631, "name": "Compound_53631", "mw": 389.47 }, { "smiles": "CC1=C(C=CC(=C1)C(C)(C)C)SS(=O)CNC(=O)OC2=CC=CC(=C2)C(C)C", "cid": 53632, "name": "Compound_53632", "mw": 419.61 }, { "smiles": "CCCCSS(=O)CNC(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 53633, "name": "Compound_53633", "mw": 357.5 }, { "smiles": "CSC1=CC2=C(C=C1)NC=C2C3=CC[NH2+]CC3.[Cl-]", "cid": 53634, "name": "Compound_53634", "mw": 280.82 }, { "smiles": "CSC1=CC2=C(C=C1)NC=C2C3=CCNCC3", "cid": 53635, "name": "Compound_53635", "mw": 244.36 }, { "smiles": "CCCN1CCC2=CC(=C(C=C2C1C)OC)OC", "cid": 53636, "name": "Compound_53636", "mw": 249.35 }, { "smiles": "CC1C2=CC(=C(C=C2CCN1C(=O)C(C)C)OC)OC", "cid": 53637, "name": "Compound_53637", "mw": 277.36 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C(=N2)C=CC=C3[N+](=O)[O-])[NH2+]CCO.[Cl-]", "cid": 53638, "name": "Compound_53638", "mw": 319.75 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C(=N2)C=CC=C3[N+](=O)[O-])NCCO", "cid": 53639, "name": "Compound_53639", "mw": 283.29 }, { "smiles": "CCCCC(C)(CC=C[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCCO)O)O", "cid": 53640, "name": "Compound_53640", "mw": 354.53 }, { "smiles": "C[C@H]1CC(=C)CC23C1[C@H](CC4=C2C=C(C=C4)O)N(CC3)CC5CCC5.CS(=O)(=O)O", "cid": 53641, "name": "Compound_53641", "mw": 433.61 }, { "smiles": "C[C@H]1CC(=C)CC23C1[C@H](CC4=C2C=C(C=C4)O)N(CC3)CC5CCC5", "cid": 53642, "name": "Compound_53642", "mw": 337.51 }, { "smiles": "C[NH+]1CCOC2C1CC3=CNC4=CC=CC2=C34.[Cl-]", "cid": 53643, "name": "Compound_53643", "mw": 264.76 }, { "smiles": "CN1CCOC2C1CC3=CNC4=CC=CC2=C34", "cid": 53644, "name": "Compound_53644", "mw": 228.3 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=CC=C3)O", "cid": 53645, "name": "Compound_53645", "mw": 238.24 }, { "smiles": "CC(=CC(=O)NCC=C)C1=CC=CC=C1", "cid": 53650, "name": "Compound_53650", "mw": 201.27 }, { "smiles": "C=CCNC(=O)C=CC1=CC=CC=C1", "cid": 53651, "name": "Compound_53651", "mw": 187.24 }, { "smiles": "CC(=C(C)C(=O)N)C1=CC=C(C=C1)Cl", "cid": 53652, "name": "Compound_53652", "mw": 209.68 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C(C3=N2)C=C[C@H]([C@@H]4O)O", "cid": 53653, "name": "Compound_53653", "mw": 263.3 }, { "smiles": "CC1N=C(CO1)C", "cid": 53654, "name": "Compound_53654", "mw": 99.13 }, { "smiles": "C[C@]12C[C@@H]([C@H]3[C@H](C1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=CC35C)F)O.C[C@]12C[C@@H]([C@H]3[C@H](C1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=CC35C)F)O.O", "cid": 53655, "name": "Compound_53655", "mw": 887.02 }, { "smiles": "C[C@]12C[C@@H]([C@H]3[C@H](C1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=CC35C)F)O", "cid": 53656, "name": "Compound_53656", "mw": 434.5 }, { "smiles": "CCCN(C=O)N", "cid": 53657, "name": "Compound_53657", "mw": 102.14 }, { "smiles": "BC(=O)O.CNC", "cid": 53658, "name": "Compound_53658", "mw": 102.93 }, { "smiles": "CCOC(=O)C(C)NC(=O)C1=CC=C(C=C1)N=NN(C)C", "cid": 53659, "name": "Compound_53659", "mw": 292.34 }, { "smiles": "CCOC(=O)CC(C(=O)OCC)NC(=O)C1=CC=C(C=C1)N=NN(C)C", "cid": 53660, "name": "Compound_53660", "mw": 364.4 }, { "smiles": "CC1=CC2=CC=CC=C2C(=C1)C#N", "cid": 53661, "name": "Compound_53661", "mw": 167.21 }, { "smiles": "C1CC(CCN(C1)N=O)O", "cid": 53662, "name": "Compound_53662", "mw": 144.17 }, { "smiles": "C1CCN(CC(C1)O)N=O", "cid": 53663, "name": "Compound_53663", "mw": 144.17 }, { "smiles": "CC(=S)N[Hg]C", "cid": 53664, "name": "Compound_53664", "mw": 289.75 }, { "smiles": "C1(C(=C(C(=O)O1)Cl)C(Cl)Cl)O", "cid": 53665, "name": "Compound_53665", "mw": 217.44 }, { "smiles": "C1=CC=C(C(=C1)C=O)[Te]C2=CC=CC=C2C=O", "cid": 53666, "name": "Compound_53666", "mw": 337.83 }, { "smiles": "CC1=CC(=CC2=CC=CC=C12)C=O", "cid": 53667, "name": "Compound_53667", "mw": 170.21 }, { "smiles": "CCOC(=O)CC1=NC2=CC=CC=C2N=N1", "cid": 53668, "name": "Compound_53668", "mw": 217.23 }, { "smiles": "CC1(CN2C(=O)C3=C(N=CN3)N(C2=N1)CC4=CC=C(C=C4)Cl)C", "cid": 53669, "name": "Compound_53669", "mw": 329.79 }, { "smiles": "C1=CC=C2C(=C1)N=C(N=N2)CC(=O)N", "cid": 53671, "name": "Compound_53671", "mw": 188.19 }, { "smiles": "CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]", "cid": 53672, "name": "Compound_53672", "mw": 447.75 }, { "smiles": "C1=COC(=C1)C2=CSC(=N2)NC=O", "cid": 53673, "name": "Compound_53673", "mw": 194.22 }, { "smiles": "CC(=O)C1=CC2=C(O1)C=C3C=CC(=CC3=C2)OC", "cid": 53674, "name": "Compound_53674", "mw": 240.26 }, { "smiles": "C=CC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC(=O)C5=CC=CC=C5)O", "cid": 53675, "name": "Compound_53675", "mw": 414.51 }, { "smiles": "CC(CN1CCN(CC1)CCC2=CC=CC=C2)NC3=CC4=C(C=C3)N=C(S4)OC.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O", "cid": 53676, "name": "Compound_53676", "mw": 590.66 }, { "smiles": "CC(CN1CCN(CC1)CCC2=CC=CC=C2)NC3=CC4=C(C=C3)N=C(S4)OC", "cid": 53677, "name": "Compound_53677", "mw": 410.59 }, { "smiles": "CC(C)OC1=NC2=C(S1)C=C(C=C2)NC(C)CN3CCN(CC3)CCC4=CC=CC=C4.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O", "cid": 53678, "name": "Compound_53678", "mw": 618.71 }, { "smiles": "CC(C)OC1=NC2=C(S1)C=C(C=C2)NC(C)CN3CCN(CC3)CCC4=CC=CC=C4", "cid": 53679, "name": "Compound_53679", "mw": 438.64 }, { "smiles": "CCCCOC1=NC2=C(S1)C=C(C=C2)NC(C)CN3CCN(CC3)CCC4=CC=CC=C4.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O", "cid": 53680, "name": "Compound_53680", "mw": 632.74 }, { "smiles": "CCCCOC1=NC2=C(S1)C=C(C=C2)NC(C)CN3CCN(CC3)CCC4=CC=CC=C4", "cid": 53681, "name": "Compound_53681", "mw": 452.67 }, { "smiles": "CCC(=O)N(C1=CC2=C(C=C1)N=C(S2)OC)C(C)CN3CCN(CC3)CCC4=CC=CC=C4.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O", "cid": 53682, "name": "Compound_53682", "mw": 646.72 }, { "smiles": "CCC(=O)N(C1=CC2=C(C=C1)N=C(S2)OC)C(C)CN3CCN(CC3)CCC4=CC=CC=C4", "cid": 53683, "name": "Compound_53683", "mw": 466.65 }, { "smiles": "C1CNC(=[N+](CCO)CC2=CNC3=CC=CC=C32)N1.[I-]", "cid": 53684, "name": "Compound_53684", "mw": 386.24 }, { "smiles": "C1CNC(=[N+](CCO)CC2=C(NC3=CC=CC=C32)C4=CC=CC=C4)N1.[I-]", "cid": 53686, "name": "Compound_53686", "mw": 462.33 }, { "smiles": "CCCC([NH+](CC1=C(NC2=CC=CC=C21)C3=CC=CC=C3)C4=NCCN4)O.[I-]", "cid": 53688, "name": "Compound_53688", "mw": 490.39 }, { "smiles": "CCCC(N(CC1=C(NC2=CC=CC=C21)C3=CC=CC=C3)C4=NCCN4)O", "cid": 53689, "name": "Compound_53689", "mw": 362.48 }, { "smiles": "COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C[N+](=C4NCCN4)CCO.[I-]", "cid": 53690, "name": "Compound_53690", "mw": 492.36 }, { "smiles": "CCCC([NH+](CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)OC)C4=NCCN4)O.[I-]", "cid": 53692, "name": "Compound_53692", "mw": 520.42 }, { "smiles": "CCCC(N(CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)OC)C4=NCCN4)O", "cid": 53693, "name": "Compound_53693", "mw": 392.5 }, { "smiles": "C1CNC(=[N+](CCO)CC2=C(NC3=CC=CC=C32)C4=CC=CC=N4)N1.[I-]", "cid": 53694, "name": "Compound_53694", "mw": 463.32 }, { "smiles": "CCC(=O)N1CCN(CC1)C(=O)OC2C3=C(C(=O)N2C4=NC5=C(C=C4)C=CC(=N5)Cl)SCCS3", "cid": 53696, "name": "Compound_53696", "mw": 520.04 }, { "smiles": "CC(C)(C)NCC(COC1=CC=CC=C1OCC(=O)NC)O.Cl", "cid": 53697, "name": "Compound_53697", "mw": 346.85 }, { "smiles": "CC(C)(C)NCC(COC1=CC=CC=C1OCC(=O)NC)O", "cid": 53698, "name": "Compound_53698", "mw": 310.39 }, { "smiles": "CCOC(=O)C1=C(N(C(=C(C1C2=CC=CC=C2C(F)(F)F)C(=O)OCC)C)CCN3CCOCC3)C", "cid": 53699, "name": "Compound_53699", "mw": 510.55 }, { "smiles": "CNCCSC1=CC2=C(C=CC(=C2)F)OC3=CC=CC=C31.Cl", "cid": 53700, "name": "Compound_53700", "mw": 337.85 }, { "smiles": "CNCCSC1=CC2=C(C=CC(=C2)F)OC3=CC=CC=C31", "cid": 53701, "name": "Compound_53701", "mw": 301.39 }, { "smiles": "C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C(F)(F)F)C3=CC=C(C=C3)OCCNCCO", "cid": 53702, "name": "Compound_53702", "mw": 427.47 }, { "smiles": "C1=CC=C(C(=C1)C(=O)O)NC2=C(C(=CC=C2)Cl)CO", "cid": 53703, "name": "Compound_53703", "mw": 277.71 }, { "smiles": "CC1=C(C=CC(=C1Cl)O)NC2=CC=CC=C2C(=O)O", "cid": 53704, "name": "Compound_53704", "mw": 277.71 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC", "cid": 53705, "name": "Compound_53705", "mw": 480.86 }, { "smiles": "CC[NH+](CC)CCOC(=O)NC1=C(C=C(C=C1C)C)C.[Cl-]", "cid": 53706, "name": "Compound_53706", "mw": 314.86 }, { "smiles": "CCN(CC)CCOC(=O)NC1=C(C=C(C=C1C)C)C", "cid": 53707, "name": "Compound_53707", "mw": 278.4 }, { "smiles": "CC1=C(NC(=O)N1)C(=O)C2=CC=C(C=C2)SC", "cid": 53708, "name": "Compound_53708", "mw": 248.31 }, { "smiles": "CC1=CC2=C(C=C1)SC3=C(C=C(C=C3)C(C)C(=O)O)C(=O)C2", "cid": 53709, "name": "Compound_53709", "mw": 312.39 }, { "smiles": "C1COC(=O)C1[NH+]2CCN(CC2)C3=CC(=CC=C3)Cl.[Cl-]", "cid": 53710, "name": "Compound_53710", "mw": 317.22 }, { "smiles": "C1COC(=O)C1N2CCN(CC2)C3=CC(=CC=C3)Cl", "cid": 53711, "name": "Compound_53711", "mw": 280.75 }, { "smiles": "CC1(CC(C(=O)O1)NC(=O)C(F)(F)F)C", "cid": 53712, "name": "Compound_53712", "mw": 225.17 }, { "smiles": "CC1(CC(C(=O)O1)NC(=O)C23CC4CC(C2)CC(C4)C3)C", "cid": 53713, "name": "Compound_53713", "mw": 291.39 }, { "smiles": "CC1(CC(C(=O)O1)NC(=O)C=CC2=CC=CC=C2)C", "cid": 53714, "name": "Compound_53714", "mw": 259.31 }, { "smiles": "CCOC(=O)NC1CC(OC1=O)(C)C", "cid": 53715, "name": "Compound_53715", "mw": 201.22 }, { "smiles": "CC1(CC(C(=O)O1)NC(=O)C2=CC=C(C=C2)Cl)C", "cid": 53716, "name": "Compound_53716", "mw": 267.71 }, { "smiles": "CC1(CC(C(=O)O1)NC(=O)C2=CC(=CC=C2)Cl)C", "cid": 53717, "name": "Compound_53717", "mw": 267.71 }, { "smiles": "CC1(CC(C(=O)O1)NC(=O)C2=CC=CC=C2Cl)C", "cid": 53718, "name": "Compound_53718", "mw": 267.71 }, { "smiles": "CC1(CC(C(=O)O1)NC(=O)C2=CC=C(C=C2)F)C", "cid": 53719, "name": "Compound_53719", "mw": 251.26 }, { "smiles": "C1COC(=O)C1NC(=O)C2=CC=C(C=C2)Cl", "cid": 53720, "name": "Compound_53720", "mw": 239.66 }, { "smiles": "C1COC(=O)C1NC(=O)C2=CC=C(C=C2)Br", "cid": 53721, "name": "Compound_53721", "mw": 284.11 }, { "smiles": "CC1(CC(C(=O)O1)NC(=O)C2=CC=NC=C2)C", "cid": 53722, "name": "Compound_53722", "mw": 234.26 }, { "smiles": "CC1(CC(C(=O)O1)N2C3=CC=CC=C3C=C2CC(=O)N)C", "cid": 53723, "name": "Compound_53723", "mw": 286.33 }, { "smiles": "CC1(CC(C(=O)O1)NC(=O)C2=CC=CC=C2C(=O)C3=CC=CC=C3)C", "cid": 53724, "name": "Compound_53724", "mw": 337.38 }, { "smiles": "CCC(=O)CN(CC(=O)CC)N=O", "cid": 53725, "name": "Compound_53725", "mw": 186.21 }, { "smiles": "CCC(=O)CN(CC(=O)C)N=O", "cid": 53726, "name": "Compound_53726", "mw": 172.18 }, { "smiles": "C[NH+](C)CC(=O)N(C)C1=CC=C(C=C1)SC2=CC=CC=C2.C(=O)(C(=O)[O-])O", "cid": 53727, "name": "Compound_53727", "mw": 390.46 }, { "smiles": "CN(C)CC(=O)N(C)C1=CC=C(C=C1)SC2=CC=CC=C2", "cid": 53728, "name": "Compound_53728", "mw": 300.43 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)SC2=CC=CC=C2.C(=O)(C(=O)[O-])O", "cid": 53729, "name": "Compound_53729", "mw": 404.49 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)SC2=CC=CC=C2", "cid": 53730, "name": "Compound_53730", "mw": 314.45 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)SC2=CC=C(C=C2)Cl.C(=O)(C(=O)[O-])O", "cid": 53731, "name": "Compound_53731", "mw": 438.93 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)SC2=CC=C(C=C2)Cl", "cid": 53732, "name": "Compound_53732", "mw": 348.9 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC=CC=C1SC2=CC=C(C=C2)Cl.C(=O)(C(=O)[O-])O", "cid": 53733, "name": "Compound_53733", "mw": 438.93 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=CC=C1SC2=CC=C(C=C2)Cl", "cid": 53734, "name": "Compound_53734", "mw": 348.9 }, { "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "cid": 53735, "name": "Compound_53735", "mw": 278.31 }, { "smiles": "CC1=CC(=C2CCCCC2=C1C)NC3=NCCO3", "cid": 53736, "name": "Compound_53736", "mw": 244.34 }, { "smiles": "CC1=CC(=C(C=C1C)NC2=NCCO2)C", "cid": 53737, "name": "Compound_53737", "mw": 204.27 }, { "smiles": "CC1=C(C(=CC=C1)C)CNC2=NCCO2", "cid": 53738, "name": "Compound_53738", "mw": 204.27 }, { "smiles": "CC1=C(C(=CC=C1)CNC2=NCCO2)C", "cid": 53739, "name": "Compound_53739", "mw": 204.27 }, { "smiles": "C(C(=C(C(Cl)Cl)Cl)Cl)Cl", "cid": 53740, "name": "Compound_53740", "mw": 228.33 }, { "smiles": "CCOC(=O)NC1=CC=C(C=C1)I", "cid": 53741, "name": "Compound_53741", "mw": 291.09 }, { "smiles": "C1CN(CCN1CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4)C5=CC=CC=C5.Cl", "cid": 53742, "name": "Compound_53742", "mw": 509.48 }, { "smiles": "C1CN(CCN1CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4)C5=CC=CC=C5", "cid": 53743, "name": "Compound_53743", "mw": 473.02 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2CC(=O)N", "cid": 53744, "name": "Compound_53744", "mw": 252.27 }, { "smiles": "C[NH+](C)CCCNC(=O)CC1=C2C(=CC=C1)C(=O)C3=CC=CC=C3N2.[Cl-]", "cid": 53745, "name": "Compound_53745", "mw": 373.88 }, { "smiles": "CN(C)CCCNC(=O)CC1=C2C(=CC=C1)C(=O)C3=CC=CC=C3N2", "cid": 53746, "name": "Compound_53746", "mw": 337.42 }, { "smiles": "CCN(C(C)COC1=C(C=C(C=C1)C)C)C(=O)C[NH+]2CCCCC2C.[Cl-]", "cid": 53747, "name": "Compound_53747", "mw": 382.98 }, { "smiles": "CCN(C(C)COC1=C(C=C(C=C1)C)C)C(=O)CN2CCCCC2C", "cid": 53748, "name": "Compound_53748", "mw": 346.52 }, { "smiles": "CCN(C(C)COC1=C(C=C(C=C1)C)C)C(=O)C[NH+]2CCCCC2.[Cl-]", "cid": 53749, "name": "Compound_53749", "mw": 368.95 }, { "smiles": "CCN(C(C)COC1=C(C=C(C=C1)C)C)C(=O)CN2CCCCC2", "cid": 53750, "name": "Compound_53750", "mw": 332.49 }, { "smiles": "CC1CCCC[NH+]1CC(=O)N(C)CCOC2=C(C=C(C=C2C)C)C.[Cl-]", "cid": 53751, "name": "Compound_53751", "mw": 368.95 }, { "smiles": "CC1CCCCN1CC(=O)N(C)CCOC2=C(C=C(C=C2C)C)C", "cid": 53752, "name": "Compound_53752", "mw": 332.49 }, { "smiles": "CC1=CC(=C(C(=C1)C)OCCN(C)C(=O)C[NH+]2CCOCC2)C.[Cl-]", "cid": 53753, "name": "Compound_53753", "mw": 356.89 }, { "smiles": "CC1=CC(=C(C(=C1)C)OCCN(C)C(=O)CN2CCOCC2)C", "cid": 53754, "name": "Compound_53754", "mw": 320.43 }, { "smiles": "CC1CCCC[NH+]1CC(=O)N(C)CCOC2=CC=CC=C2.[Cl-]", "cid": 53755, "name": "Compound_53755", "mw": 326.87 }, { "smiles": "CC1CCCCN1CC(=O)N(C)CCOC2=CC=CC=C2", "cid": 53756, "name": "Compound_53756", "mw": 290.41 }, { "smiles": "CC1CCCC[NH+]1CC(=O)N(C)CCOC2=CC=CC=C2C.[Cl-]", "cid": 53757, "name": "Compound_53757", "mw": 340.89 }, { "smiles": "CC1CCCCN1CC(=O)N(C)CCOC2=CC=CC=C2C", "cid": 53758, "name": "Compound_53758", "mw": 304.43 }, { "smiles": "CN(CCOC1=CC=CC=C1)C(=O)C[NH+]2CCCCC2.[Cl-]", "cid": 53759, "name": "Compound_53759", "mw": 312.84 }, { "smiles": "CN(CCOC1=CC=CC=C1)C(=O)CN2CCCCC2", "cid": 53760, "name": "Compound_53760", "mw": 276.38 }, { "smiles": "CC1=CC=CC=C1OCCN(C)C(=O)C[NH+]2CCCCC2.[Cl-]", "cid": 53761, "name": "Compound_53761", "mw": 326.87 }, { "smiles": "CC1=CC=CC=C1OCCN(C)C(=O)CN2CCCCC2", "cid": 53762, "name": "Compound_53762", "mw": 290.41 }, { "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)C[NH+]2CCCCC2.[Cl-]", "cid": 53763, "name": "Compound_53763", "mw": 326.87 }, { "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)CN2CCCCC2", "cid": 53764, "name": "Compound_53764", "mw": 290.41 }, { "smiles": "CCCC[NH2+]CC(=O)NC1=CC=CC=C1Cl.[Cl-]", "cid": 53765, "name": "Compound_53765", "mw": 277.2 }, { "smiles": "CCCCNCC(=O)NC1=CC=CC=C1Cl", "cid": 53766, "name": "Compound_53766", "mw": 240.73 }, { "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=CC=CC=C1Cl.[Cl-].[Cl-]", "cid": 53767, "name": "Compound_53767", "mw": 370.75 }, { "smiles": "CCN(CC)CCN(C)CC(=O)NC1=CC=CC=C1Cl", "cid": 53768, "name": "Compound_53768", "mw": 297.83 }, { "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=CC=C(C=C1)Cl.[Cl-].[Cl-]", "cid": 53769, "name": "Compound_53769", "mw": 370.75 }, { "smiles": "CCN(CC)CCN(C)CC(=O)NC1=CC=C(C=C1)Cl", "cid": 53770, "name": "Compound_53770", "mw": 297.83 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC=CC=C1Cl.[Cl-]", "cid": 53771, "name": "Compound_53771", "mw": 277.2 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=CC=C1Cl", "cid": 53772, "name": "Compound_53772", "mw": 240.73 }, { "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=C(C=CC=C1Cl)Cl.[Cl-].[Cl-]", "cid": 53773, "name": "Compound_53773", "mw": 405.2 }, { "smiles": "CCN(CC)CCN(C)CC(=O)NC1=C(C=CC=C1Cl)Cl", "cid": 53774, "name": "Compound_53774", "mw": 332.27 }, { "smiles": "CCC[NH+](CCC)CC(=O)NC1=C(C=CC=C1Cl)Cl.[Cl-]", "cid": 53775, "name": "Compound_53775", "mw": 339.69 }, { "smiles": "CCCN(CCC)CC(=O)NC1=C(C=CC=C1Cl)Cl", "cid": 53776, "name": "Compound_53776", "mw": 303.23 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=C(C=C1Cl)Cl)Cl.[Cl-]", "cid": 53777, "name": "Compound_53777", "mw": 346.08 }, { "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=CC=CC=C1OC.[Cl-].[Cl-]", "cid": 53778, "name": "Compound_53778", "mw": 366.33 }, { "smiles": "CCN(CC)CCN(C)CC(=O)NC1=CC=CC=C1OC", "cid": 53779, "name": "Compound_53779", "mw": 293.41 }, { "smiles": "CCOC(=O)CONC1=CC=CC=CO1", "cid": 53780, "name": "Compound_53780", "mw": 211.22 }, { "smiles": "C1CN(CCN1)C2=C3CC(C4=C(C=CC(=C4)Cl)SC3=CC(=C2)F)CCCC(=O)C5=CC=C(C=C5)F", "cid": 53782, "name": "Compound_53782", "mw": 513.05 }, { "smiles": "CC[NH+](CC)CC(=O)N1CCCC(C2=C1C=C(C=C2)F)C3=CC=C(C=C3)F.C(=O)(C(=O)[O-])O", "cid": 53783, "name": "Compound_53783", "mw": 462.49 }, { "smiles": "CCN(CC)CC(=O)N1CCCC(C2=C1C=C(C=C2)F)C3=CC=C(C=C3)F", "cid": 53784, "name": "Compound_53784", "mw": 372.46 }, { "smiles": "C1CC[NH+](C1)CC(=O)N2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F.C(=O)(C(=O)[O-])O", "cid": 53785, "name": "Compound_53785", "mw": 460.48 }, { "smiles": "C1CCN(C1)CC(=O)N2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F", "cid": 53786, "name": "Compound_53786", "mw": 370.44 }, { "smiles": "CC[NH+](CC)CCN1CCCC(C2=C1C=C(C=C2)F)C3=CC=C(C=C3)F.[Cl-]", "cid": 53787, "name": "Compound_53787", "mw": 394.94 }, { "smiles": "CCN(CC)CCN1CCCC(C2=C1C=C(C=C2)F)C3=CC=C(C=C3)F", "cid": 53788, "name": "Compound_53788", "mw": 358.48 }, { "smiles": "C1CC[NH+](C1)CC[NH+]2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F.[Cl-].[Cl-]", "cid": 53789, "name": "Compound_53789", "mw": 429.38 }, { "smiles": "C1CCN(C1)CCN2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F", "cid": 53790, "name": "Compound_53790", "mw": 356.46 }, { "smiles": "CN1CCN(CC1)CC(=O)N2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F.Cl.Cl", "cid": 53791, "name": "Compound_53791", "mw": 472.41 }, { "smiles": "CN1CCN(CC1)CC(=O)N2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F", "cid": 53792, "name": "Compound_53792", "mw": 399.49 }, { "smiles": "C1CC(C2=C(C=C(C=C2)F)N(C1)C(=O)CN3CCN(CC3)CCO)C4=CC=C(C=C4)F.Cl.Cl", "cid": 53793, "name": "Compound_53793", "mw": 502.43 }, { "smiles": "C1CC(C2=C(C=C(C=C2)F)N(C1)C(=O)CN3CCN(CC3)CCO)C4=CC=C(C=C4)F", "cid": 53794, "name": "Compound_53794", "mw": 429.51 }, { "smiles": "CCC(=O)OCCN1CCN(CC1)CC(=O)N2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F.Cl.Cl", "cid": 53795, "name": "Compound_53795", "mw": 558.5 }, { "smiles": "CCC(=O)OCCN1CCN(CC1)CC(=O)N2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F", "cid": 53796, "name": "Compound_53796", "mw": 485.58 }, { "smiles": "CN1CCN(CC1)CCN2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F.Cl.Cl", "cid": 53797, "name": "Compound_53797", "mw": 458.42 }, { "smiles": "CN1CCN(CC1)CCN2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F", "cid": 53798, "name": "Compound_53798", "mw": 385.5 }, { "smiles": "C1CC(C2=C(C=C(C=C2)F)N(C1)CCN3CCN(CC3)CCO)C4=CC=C(C=C4)F.Cl.Cl", "cid": 53799, "name": "Compound_53799", "mw": 488.45 }, { "smiles": "C1CC(C2=C(C=C(C=C2)F)N(C1)CCN3CCN(CC3)CCO)C4=CC=C(C=C4)F", "cid": 53800, "name": "Compound_53800", "mw": 415.53 }, { "smiles": "C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C3C(=C(C=C2)O)C(=CC4=C3OC(=O)C5=C4C(=CC(=C5)C)OC)OC)O)O)O", "cid": 53801, "name": "Compound_53801", "mw": 482.49 }, { "smiles": "C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C3C(=C(C=C2)O)C(=CC4=C3OC(=O)C5=C4C(=CC(=C5)C=C)OC)OC)O)O)O", "cid": 53802, "name": "Compound_53802", "mw": 494.5 }, { "smiles": "CCCC[NH2+]CC(=O)N(C)CCOC1=CC=CC=C1C.[Cl-]", "cid": 53803, "name": "Compound_53803", "mw": 314.86 }, { "smiles": "CCCCNCC(=O)N(C)CCOC1=CC=CC=C1C", "cid": 53804, "name": "Compound_53804", "mw": 278.4 }, { "smiles": "CC1=C(NCN1)CSCCN=C(NC#N)N(C)N=O", "cid": 53805, "name": "Compound_53805", "mw": 283.36 }, { "smiles": "COC1=C(C=C(C=C1)C2=CC=C(C=C2)Cl)CC(=O)O", "cid": 53806, "name": "Compound_53806", "mw": 276.72 }, { "smiles": "COC1=C(C=CC=C1C2=CC=C(C=C2)Cl)CC(=O)O", "cid": 53807, "name": "Compound_53807", "mw": 276.72 }, { "smiles": "COC1=C(C=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)O", "cid": 53808, "name": "Compound_53808", "mw": 276.72 }, { "smiles": "COC1=CC=CC(=C1C2=CC=CC=C2)CC(=O)O", "cid": 53809, "name": "Compound_53809", "mw": 242.27 }, { "smiles": "COC1=CC(=C(C=C1)CC(=O)O)C2=CC=C(C=C2)Cl", "cid": 53810, "name": "Compound_53810", "mw": 276.72 }, { "smiles": "COC1=CC(=C(C=C1)C2=CC=C(C=C2)Cl)CC(=O)O", "cid": 53811, "name": "Compound_53811", "mw": 276.72 }, { "smiles": "COC1=CC=CC(=C1CC(=O)O)C2=CC=C(C=C2)Cl", "cid": 53812, "name": "Compound_53812", "mw": 276.72 }, { "smiles": "COC1=C(C=C(C=C1)CC(=O)O)C2=CC=C(C=C2)Cl", "cid": 53813, "name": "Compound_53813", "mw": 276.72 }, { "smiles": "COC1=C(C=CC(=C1)CC(=O)O)C2=CC=C(C=C2)Cl", "cid": 53814, "name": "Compound_53814", "mw": 276.72 }, { "smiles": "COC1=C(C=C(C=C1)C[NH+](CCO)CCO)[N+](=O)[O-].[Cl-]", "cid": 53815, "name": "Compound_53815", "mw": 306.75 }, { "smiles": "COC1=C(C=C(C=C1)CN(CCO)CCO)[N+](=O)[O-]", "cid": 53816, "name": "Compound_53816", "mw": 270.28 }, { "smiles": "CCCOC1=C(C=C(C=C1)C[NH+](CCO)CCO)[N+](=O)[O-].[Cl-]", "cid": 53817, "name": "Compound_53817", "mw": 334.8 }, { "smiles": "CCCOC1=C(C=C(C=C1)CN(CCO)CCO)[N+](=O)[O-]", "cid": 53818, "name": "Compound_53818", "mw": 298.34 }, { "smiles": "CC(C)COC1=C(C=C(C=C1)C[NH+](CCO)CCO)[N+](=O)[O-].[Cl-]", "cid": 53819, "name": "Compound_53819", "mw": 348.83 }, { "smiles": "CC(C)COC1=C(C=C(C=C1)CN(CCO)CCO)[N+](=O)[O-]", "cid": 53820, "name": "Compound_53820", "mw": 312.37 }, { "smiles": "COC1=C(C=C(C=C1)C[NH+](CCCl)CCCl)[N+](=O)[O-].[Cl-]", "cid": 53821, "name": "Compound_53821", "mw": 343.64 }, { "smiles": "COC1=C(C=C(C=C1)CN(CCCl)CCCl)[N+](=O)[O-]", "cid": 53822, "name": "Compound_53822", "mw": 307.18 }, { "smiles": "CCOC1=C(C=C(C=C1)C[NH+](CCCl)CCCl)[N+](=O)[O-].[Cl-]", "cid": 53823, "name": "Compound_53823", "mw": 357.66 }, { "smiles": "CCOC1=C(C=C(C=C1)CN(CCCl)CCCl)[N+](=O)[O-]", "cid": 53824, "name": "Compound_53824", "mw": 321.2 }, { "smiles": "CCCOC1=C(C=C(C=C1)C[NH+](CCCl)CCCl)[N+](=O)[O-].[Cl-]", "cid": 53825, "name": "Compound_53825", "mw": 371.69 }, { "smiles": "CCCOC1=C(C=C(C=C1)CN(CCCl)CCCl)[N+](=O)[O-]", "cid": 53826, "name": "Compound_53826", "mw": 335.23 }, { "smiles": "CCCCOC1=C(C=C(C=C1)C[NH+](CCCl)CCCl)[N+](=O)[O-].[Cl-]", "cid": 53827, "name": "Compound_53827", "mw": 385.72 }, { "smiles": "CCCCOC1=C(C=C(C=C1)CN(CCCl)CCCl)[N+](=O)[O-]", "cid": 53828, "name": "Compound_53828", "mw": 349.26 }, { "smiles": "CC(C)COC1=C(C=C(C=C1)C[NH+](CCCl)CCCl)[N+](=O)[O-].[Cl-]", "cid": 53829, "name": "Compound_53829", "mw": 385.72 }, { "smiles": "CC(C)COC1=C(C=C(C=C1)CN(CCCl)CCCl)[N+](=O)[O-]", "cid": 53830, "name": "Compound_53830", "mw": 349.26 }, { "smiles": "COC1=CC=CC(=C1)C(=O)N(C2=CC=C(C=C2)Cl)O", "cid": 53831, "name": "Compound_53831", "mw": 277.71 }, { "smiles": "CCSCC(C)C(C)(C#CC(=C)C)O", "cid": 53832, "name": "Compound_53832", "mw": 212.36 }, { "smiles": "CCCSCC(C)C(C)(C#CC(=C)C)O", "cid": 53833, "name": "Compound_53833", "mw": 226.38 }, { "smiles": "CCCCSCC(C)C(C)(C#CC(=C)C)O", "cid": 53834, "name": "Compound_53834", "mw": 240.41 }, { "smiles": "CC1=CC(=NC(=N1)SCC(=O)NN)N(C)C", "cid": 53835, "name": "Compound_53835", "mw": 241.32 }, { "smiles": "CCCCN(CCCC)C1=NC(=NC(=C1)C)SCC(=O)NN", "cid": 53836, "name": "Compound_53836", "mw": 325.48 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OCC[NH+]2CCCC2.[Cl-]", "cid": 53837, "name": "Compound_53837", "mw": 319.23 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OCCN2CCCC2", "cid": 53838, "name": "Compound_53838", "mw": 282.77 }, { "smiles": "CCN(CC)C(COC(=O)NC1=CC=CC=C1)C(C2=CC=CC=C2)OC", "cid": 53839, "name": "Compound_53839", "mw": 356.47 }, { "smiles": "CN(C)C(COC(=O)NC1=CC=CC=C1)C(C2=CC=CC=C2)O", "cid": 53840, "name": "Compound_53840", "mw": 314.39 }, { "smiles": "CN(CCC1=CC=CC=C1)CCOC(=O)NC2=CC=CC=C2", "cid": 53841, "name": "Compound_53841", "mw": 298.39 }, { "smiles": "C1=CC=C(C=C1)COC(=O)NN(CCCl)CCCl", "cid": 53842, "name": "Compound_53842", "mw": 291.18 }, { "smiles": "CCOC(=O)NN(CCCl)CCCl", "cid": 53843, "name": "Compound_53843", "mw": 229.11 }, { "smiles": "C1=CC=C(C=C1)OC(=O)NN(CCCl)CCCl", "cid": 53844, "name": "Compound_53844", "mw": 277.15 }, { "smiles": "CC[NH+](CC)CCN(C1=C(C=CC=C1C)C)C(=O)C2=CC(=NC3=CC=CC=C32)OCC.[Cl-]", "cid": 53845, "name": "Compound_53845", "mw": 456.03 }, { "smiles": "CCN(CC)CCN(C1=C(C=CC=C1C)C)C(=O)C2=CC(=NC3=CC=CC=C32)OCC", "cid": 53846, "name": "Compound_53846", "mw": 419.57 }, { "smiles": "CCC(=CC1=CC=CC=C1)C(=O)NCCN(CC)CC", "cid": 53848, "name": "Compound_53848", "mw": 274.41 }, { "smiles": "CCN(CC)CCOC(=O)C=CC1=CC=C(C=C1)OCC", "cid": 53849, "name": "Compound_53849", "mw": 291.39 }, { "smiles": "CCC(=CC1=CC=CC=C1)C(=O)OCCN(CC)CC", "cid": 53850, "name": "Compound_53850", "mw": 275.39 }, { "smiles": "CCCCCC(=CC1=CC=CC=C1)C(=O)OCCN(CC)CC", "cid": 53851, "name": "Compound_53851", "mw": 317.47 }, { "smiles": "C1=CC=C(C=C1)CN2C=NC(=C2SCC(=O)N)[N+](=O)[O-]", "cid": 53853, "name": "Compound_53853", "mw": 292.32 }, { "smiles": "C1=CC(=CC=C1CN2C=NC(=C2SCC(=O)N)[N+](=O)[O-])Cl", "cid": 53854, "name": "Compound_53854", "mw": 326.76 }, { "smiles": "CC1=NC(=C(N1CC2=CC=CC=C2)SCC(=O)N)[N+](=O)[O-]", "cid": 53855, "name": "Compound_53855", "mw": 306.35 }, { "smiles": "CC1=NC(=C(N1CC2=CC=C(C=C2)Cl)SCC(=O)N)[N+](=O)[O-]", "cid": 53856, "name": "Compound_53856", "mw": 340.79 }, { "smiles": "CC1=NC(=C(N1CC2=CC=CC=C2)SCC#N)[N+](=O)[O-]", "cid": 53857, "name": "Compound_53857", "mw": 288.33 }, { "smiles": "CC1=NC(=C(N1CC2=CC=C(C=C2)F)SCC#N)[N+](=O)[O-]", "cid": 53858, "name": "Compound_53858", "mw": 306.32 }, { "smiles": "CC1=NC(=C(N1CC2=CC=C(C=C2)Cl)SCC#N)[N+](=O)[O-]", "cid": 53859, "name": "Compound_53859", "mw": 322.78 }, { "smiles": "CCN(CC)C1=NC(=NC(=C1)C)SCC(=O)NN", "cid": 53860, "name": "Compound_53860", "mw": 269.37 }, { "smiles": "CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)N(CC[NH+](CC)CC)C3=C(C=CC=C3C)C.[Cl-]", "cid": 53861, "name": "Compound_53861", "mw": 484.08 }, { "smiles": "CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)N(CCN(CC)CC)C3=C(C=CC=C3C)C", "cid": 53862, "name": "Compound_53862", "mw": 447.62 }, { "smiles": "CCCC[NH2+]CC(=O)NC1=CC=C(C=C1)OCC.[Cl-]", "cid": 53863, "name": "Compound_53863", "mw": 286.8 }, { "smiles": "CCCCNCC(=O)NC1=CC=C(C=C1)OCC", "cid": 53864, "name": "Compound_53864", "mw": 250.34 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC=CC=C1OCC.[Cl-]", "cid": 53865, "name": "Compound_53865", "mw": 286.8 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=CC=C1OCC", "cid": 53866, "name": "Compound_53866", "mw": 250.34 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)OCC.[Cl-]", "cid": 53867, "name": "Compound_53867", "mw": 286.8 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)OCC", "cid": 53868, "name": "Compound_53868", "mw": 250.34 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)C[NH+]2CCCC2.[Cl-]", "cid": 53869, "name": "Compound_53869", "mw": 284.79 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)CN2CCCC2", "cid": 53870, "name": "Compound_53870", "mw": 248.33 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH2+]CC=C.[Cl-]", "cid": 53871, "name": "Compound_53871", "mw": 275.18 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CNCC=C", "cid": 53872, "name": "Compound_53872", "mw": 238.72 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH2+]CC2=CC=CC=C2.[Cl-]", "cid": 53873, "name": "Compound_53873", "mw": 325.24 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CNCC2=CC=CC=C2", "cid": 53874, "name": "Compound_53874", "mw": 288.78 }, { "smiles": "CC[NH+](CC)CC(=O)N(CC1=CC=CC=C1)C2=C(C=CC=C2Cl)C.[Cl-]", "cid": 53875, "name": "Compound_53875", "mw": 381.35 }, { "smiles": "CCN(CC)CC(=O)N(CC1=CC=CC=C1)C2=C(C=CC=C2Cl)C", "cid": 53876, "name": "Compound_53876", "mw": 344.89 }, { "smiles": "CC[NH+](CC)CCC[NH+](CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2Cl)C.[Cl-].[Cl-]", "cid": 53877, "name": "Compound_53877", "mw": 474.9 }, { "smiles": "CCN(CC)CCCN(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2Cl)C", "cid": 53878, "name": "Compound_53878", "mw": 401.98 }, { "smiles": "CC[NH+](CC)CCC[NH+](CC1=CC=CC=C1)CC(=O)NC2=CC=CC=C2C.[Cl-].[Cl-]", "cid": 53879, "name": "Compound_53879", "mw": 440.46 }, { "smiles": "CCN(CC)CCCN(CC1=CC=CC=C1)CC(=O)NC2=CC=CC=C2C", "cid": 53880, "name": "Compound_53880", "mw": 367.54 }, { "smiles": "CC[NH+](CC)CC[NH+](CC1=CC=C(C=C1)Cl)CC(=O)NC2=C(C=CC=C2Cl)C.[Cl-].[Cl-]", "cid": 53881, "name": "Compound_53881", "mw": 495.32 }, { "smiles": "CCN(CC)CCN(CC1=CC=C(C=C1)Cl)CC(=O)NC2=C(C=CC=C2Cl)C", "cid": 53882, "name": "Compound_53882", "mw": 422.4 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH2+]C2CCCCC2.[Cl-]", "cid": 53883, "name": "Compound_53883", "mw": 317.26 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CNC2CCCCC2", "cid": 53884, "name": "Compound_53884", "mw": 280.8 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH+](C)C2CCCCC2.[Cl-]", "cid": 53885, "name": "Compound_53885", "mw": 331.29 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CN(C)C2CCCCC2", "cid": 53886, "name": "Compound_53886", "mw": 294.83 }, { "smiles": "CCCC[NH+](CCCC)CC(=O)NC1=C(C=CC=C1Cl)C.[Cl-]", "cid": 53887, "name": "Compound_53887", "mw": 347.33 }, { "smiles": "CCCCN(CCCC)CC(=O)NC1=C(C=CC=C1Cl)C", "cid": 53888, "name": "Compound_53888", "mw": 310.87 }, { "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=C(C=C(C=C1)Cl)C.[Cl-].[Cl-]", "cid": 53889, "name": "Compound_53889", "mw": 384.78 }, { "smiles": "CCN(CC)CCN(C)CC(=O)NC1=C(C=C(C=C1)Cl)C", "cid": 53890, "name": "Compound_53890", "mw": 311.86 }, { "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=C(C=CC(=C1)Cl)C.[Cl-].[Cl-]", "cid": 53891, "name": "Compound_53891", "mw": 384.78 }, { "smiles": "CCN(CC)CCN(C)CC(=O)NC1=C(C=CC(=C1)Cl)C", "cid": 53892, "name": "Compound_53892", "mw": 311.86 }, { "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=C(C=CC(=C1)C)Cl.[Cl-].[Cl-]", "cid": 53893, "name": "Compound_53893", "mw": 384.78 }, { "smiles": "CCN(CC)CCN(C)CC(=O)NC1=C(C=CC(=C1)C)Cl", "cid": 53894, "name": "Compound_53894", "mw": 311.86 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=C(C(=CC=C1)Cl)C.[Cl-]", "cid": 53895, "name": "Compound_53895", "mw": 291.22 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C(=CC=C1)Cl)C", "cid": 53896, "name": "Compound_53896", "mw": 254.76 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=C(C=C1)Cl)C.[Cl-]", "cid": 53897, "name": "Compound_53897", "mw": 291.22 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1)Cl)C", "cid": 53898, "name": "Compound_53898", "mw": 254.76 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=CC(=C1)Cl)C.[Cl-]", "cid": 53899, "name": "Compound_53899", "mw": 291.22 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=CC(=C1)Cl)C", "cid": 53900, "name": "Compound_53900", "mw": 254.76 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=CC(=C1)C)Cl.[Cl-]", "cid": 53901, "name": "Compound_53901", "mw": 291.22 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=CC(=C1)C)Cl", "cid": 53902, "name": "Compound_53902", "mw": 254.76 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=CC=C1Cl)C.[Cl-]", "cid": 53903, "name": "Compound_53903", "mw": 291.22 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=CC=C1Cl)C", "cid": 53904, "name": "Compound_53904", "mw": 254.76 }, { "smiles": "CC[NH+](CC)CC(=O)N(C)C1=C(C=CC=C1Cl)C.[Cl-]", "cid": 53905, "name": "Compound_53905", "mw": 305.25 }, { "smiles": "CCN(CC)CC(=O)N(C)C1=C(C=CC=C1Cl)C", "cid": 53906, "name": "Compound_53906", "mw": 268.79 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC(=C(C=C1)Cl)C(F)(F)F.[Cl-]", "cid": 53907, "name": "Compound_53907", "mw": 345.19 }, { "smiles": "CCN(CC)CC(=O)NC1=CC(=C(C=C1)Cl)C(F)(F)F", "cid": 53908, "name": "Compound_53908", "mw": 308.73 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=CC(=C1)C(F)(F)F)Cl.[Cl-]", "cid": 53909, "name": "Compound_53909", "mw": 345.19 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=CC(=C1)C(F)(F)F)Cl", "cid": 53910, "name": "Compound_53910", "mw": 308.73 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH+](C(C)C)C(C)C.[Cl-]", "cid": 53911, "name": "Compound_53911", "mw": 319.28 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CN(C(C)C)C(C)C", "cid": 53912, "name": "Compound_53912", "mw": 282.81 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH+](C)C.[Cl-]", "cid": 53913, "name": "Compound_53913", "mw": 263.17 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CN(C)C", "cid": 53914, "name": "Compound_53914", "mw": 226.71 }, { "smiles": "CC1=C(C(=CC=C1)Cl)N(C)C(=O)C[NH+](C)C.[Cl-]", "cid": 53915, "name": "Compound_53915", "mw": 277.19 }, { "smiles": "CC1=C(C(=CC=C1)Cl)N(C)C(=O)CN(C)C", "cid": 53916, "name": "Compound_53916", "mw": 240.73 }, { "smiles": "CCC[NH+](CCC)CC(=O)NC1=C(C=CC=C1Cl)C.[Cl-]", "cid": 53917, "name": "Compound_53917", "mw": 319.28 }, { "smiles": "CCCN(CCC)CC(=O)NC1=C(C=CC=C1Cl)C", "cid": 53918, "name": "Compound_53918", "mw": 282.81 }, { "smiles": "CC[NH2+]CC(=O)NC1=C(C=CC=C1Cl)C.[Cl-]", "cid": 53919, "name": "Compound_53919", "mw": 263.17 }, { "smiles": "CCNCC(=O)NC1=C(C=CC=C1Cl)C", "cid": 53920, "name": "Compound_53920", "mw": 226.71 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH2+]C(C)C.[Cl-]", "cid": 53921, "name": "Compound_53921", "mw": 277.19 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CNC(C)C", "cid": 53922, "name": "Compound_53922", "mw": 240.73 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH2+]C.[Cl-]", "cid": 53923, "name": "Compound_53923", "mw": 249.14 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CNC", "cid": 53924, "name": "Compound_53924", "mw": 212.68 }, { "smiles": "CC1CCCC[NH+]1CC(=O)NC2=C(C=CC=C2Cl)C.[Cl-]", "cid": 53925, "name": "Compound_53925", "mw": 317.26 }, { "smiles": "CC1CCCCN1CC(=O)NC2=C(C=CC=C2Cl)C", "cid": 53926, "name": "Compound_53926", "mw": 280.8 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH+]2CCOCC2.[Cl-]", "cid": 53927, "name": "Compound_53927", "mw": 305.2 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CN2CCOCC2", "cid": 53928, "name": "Compound_53928", "mw": 268.74 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH+]2CCCCC2.[Cl-]", "cid": 53929, "name": "Compound_53929", "mw": 303.23 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CN2CCCCC2", "cid": 53930, "name": "Compound_53930", "mw": 266.77 }, { "smiles": "CCC[NH2+]CC(=O)NC1=C(C=CC=C1Cl)C.[Cl-]", "cid": 53931, "name": "Compound_53931", "mw": 277.19 }, { "smiles": "CCCNCC(=O)NC1=C(C=CC=C1Cl)C", "cid": 53932, "name": "Compound_53932", "mw": 240.73 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=C(C=C1Br)C)Br.[Cl-]", "cid": 53933, "name": "Compound_53933", "mw": 414.57 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1Br)C)Br", "cid": 53934, "name": "Compound_53934", "mw": 378.11 }, { "smiles": "CC[NH+](CC)CC(=O)N(CC)C1=CC=CC=C1C.[Cl-]", "cid": 53935, "name": "Compound_53935", "mw": 284.83 }, { "smiles": "CCN(CC)CC(=O)N(CC)C1=CC=CC=C1C", "cid": 53936, "name": "Compound_53936", "mw": 248.37 }, { "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=CC=CC=C1C.[Cl-].[Cl-]", "cid": 53937, "name": "Compound_53937", "mw": 350.33 }, { "smiles": "CCN(CC)CCN(C)CC(=O)NC1=CC=CC=C1C", "cid": 53938, "name": "Compound_53938", "mw": 277.41 }, { "smiles": "CC[NH+](CC)CC(=O)N(C)C1=CC=CC=C1C.[Cl-]", "cid": 53939, "name": "Compound_53939", "mw": 270.8 }, { "smiles": "CCN(CC)CC(=O)N(C)C1=CC=CC=C1C", "cid": 53940, "name": "Compound_53940", "mw": 234.34 }, { "smiles": "CC[NH+](CC)CCC[NH+](CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.[Cl-].[Cl-]", "cid": 53941, "name": "Compound_53941", "mw": 454.49 }, { "smiles": "CCN(CC)CCCN(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C", "cid": 53942, "name": "Compound_53942", "mw": 381.56 }, { "smiles": "CCCCN(C1=C(C=CC=C1C)C)C(=O)C[NH2+]CC.[Cl-]", "cid": 53943, "name": "Compound_53943", "mw": 298.86 }, { "smiles": "CCCCN(C1=C(C=CC=C1C)C)C(=O)CNCC", "cid": 53944, "name": "Compound_53944", "mw": 262.4 }, { "smiles": "CC[NH+](CC)CC[NH+](CC1=CC=C(C=C1)Cl)CC(=O)NC2=C(C=CC=C2C)C.[Cl-].[Cl-]", "cid": 53945, "name": "Compound_53945", "mw": 474.9 }, { "smiles": "CCN(CC)CCN(CC1=CC=C(C=C1)Cl)CC(=O)NC2=C(C=CC=C2C)C", "cid": 53946, "name": "Compound_53946", "mw": 401.98 }, { "smiles": "CCCC[NH+](CCCC)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", "cid": 53947, "name": "Compound_53947", "mw": 326.91 }, { "smiles": "CCCCN(CCCC)CC(=O)NC1=C(C=CC=C1C)C", "cid": 53948, "name": "Compound_53948", "mw": 290.45 }, { "smiles": "CC[NH+](CC)CCN(C1=C(C=CC=C1C)C)C(=O)C.[Cl-]", "cid": 53949, "name": "Compound_53949", "mw": 298.86 }, { "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=C(C=CC=C1C)C.[Cl-].[Cl-]", "cid": 53950, "name": "Compound_53950", "mw": 364.36 }, { "smiles": "CCN(CC)CCN(C)CC(=O)NC1=C(C=CC=C1C)C", "cid": 53951, "name": "Compound_53951", "mw": 291.44 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC(=CC(=C1)C)C.[Cl-]", "cid": 53952, "name": "Compound_53952", "mw": 270.8 }, { "smiles": "CCN(CC)CC(=O)NC1=CC(=CC(=C1)C)C", "cid": 53953, "name": "Compound_53953", "mw": 234.34 }, { "smiles": "CC[NH+](CC)CC(=O)N(C)C1=C(C=CC=C1C)C.[Cl-]", "cid": 53954, "name": "Compound_53954", "mw": 284.83 }, { "smiles": "CCN(CC)CC(=O)N(C)C1=C(C=CC=C1C)C", "cid": 53955, "name": "Compound_53955", "mw": 248.37 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[NH+](C(C)C)C(C)C.[Cl-]", "cid": 53956, "name": "Compound_53956", "mw": 298.86 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN(C(C)C)C(C)C", "cid": 53957, "name": "Compound_53957", "mw": 262.4 }, { "smiles": "CC1CCCC([NH+]1CC(=O)NC2=C(C=CC=C2C)C)C.[Cl-]", "cid": 53958, "name": "Compound_53958", "mw": 310.87 }, { "smiles": "CC1CCCC(N1CC(=O)NC2=C(C=CC=C2C)C)C", "cid": 53959, "name": "Compound_53959", "mw": 274.41 }, { "smiles": "CC1CCCC[NH+]1CC(=O)NC2=C(C=CC=C2C)C.[Cl-]", "cid": 53960, "name": "Compound_53960", "mw": 296.84 }, { "smiles": "CC1CCCCN1CC(=O)NC2=C(C=CC=C2C)C", "cid": 53961, "name": "Compound_53961", "mw": 260.38 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[NH+]2CCCCC2.[Cl-]", "cid": 53962, "name": "Compound_53962", "mw": 282.81 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN2CCCCC2", "cid": 53963, "name": "Compound_53963", "mw": 246.35 }, { "smiles": "CC1CCCC([NH+]1CC(=O)NC2=C(C=CC=C2Cl)C)C.[Cl-]", "cid": 53964, "name": "Compound_53964", "mw": 331.29 }, { "smiles": "CC1CCCC(N1CC(=O)NC2=C(C=CC=C2Cl)C)C", "cid": 53965, "name": "Compound_53965", "mw": 294.83 }, { "smiles": "C1=CC=C(C=C1)N(CCC(=O)[O-])C(=O)C2=C(C(=C(C=C2I)I)N)I.C1=CC=C(C=C1)N(CCC(=O)[O-])C(=O)C2=C(C(=C(C=C2I)I)N)I.[Ca+2]", "cid": 53966, "name": "Compound_53966", "mw": 1362.07 }, { "smiles": "CCC(C)(C#C)OC(=O)NC(=O)N", "cid": 53967, "name": "Compound_53967", "mw": 184.19 }, { "smiles": "CC[N+](C)(CC)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)C(C)C.[I-]", "cid": 53968, "name": "Compound_53968", "mw": 541.47 }, { "smiles": "CC[N+](C)(CC)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)CC=C.[I-]", "cid": 53970, "name": "Compound_53970", "mw": 539.46 }, { "smiles": "CC[N+](CC)(CC)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](CC)(CC)CC.[Br-].[Br-]", "cid": 53972, "name": "Compound_53972", "mw": 598.46 }, { "smiles": "C[N+](C)(CCO)C(=O)CCC1=CC=C(C=C1)C2=CC=C(C=C2)CCC(=O)[N+](C)(C)CCO.[Br-].[Br-]", "cid": 53973, "name": "Compound_53973", "mw": 602.41 }, { "smiles": "CC[N+](C)(CC)CCCCCC[N+](C)(CC)CCCCCC[N+](C)(CC)CCCCCC[N+](C)(CC)CC.[I-].[I-].[I-].[I-]", "cid": 53975, "name": "Compound_53975", "mw": 1050.64 }, { "smiles": "CCC[N+](CC)(CC)CCCCCC[N+](CC)(CCC)CCCCCC[N+](CC)(CCC)CCCCCC[N+](CC)(CC)CCC.[I-].[I-].[I-].[I-]", "cid": 53977, "name": "Compound_53977", "mw": 1162.86 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C(C1CCCC1)C2CCCC2.[Br-]", "cid": 53979, "name": "Compound_53979", "mw": 390.41 }, { "smiles": "CC[N+](C)(CC)CCN1C2=CC=CC=C2SC3=CC=CC=C31.[I-]", "cid": 53981, "name": "Compound_53981", "mw": 440.39 }, { "smiles": "CC[N+](C)(CC)CCCN1C2=CC=CC=C2SC3=CC=CC=C31.[I-]", "cid": 53983, "name": "Compound_53983", "mw": 454.42 }, { "smiles": "CC[N+](CC)(CC)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.[I-]", "cid": 53985, "name": "Compound_53985", "mw": 439.38 }, { "smiles": "CCC(C)OP(=O)(OC1=CC=CC(=C1)[N+](C)(C)C)OC(C)CC.COS(=O)(=O)[O-]", "cid": 53987, "name": "Compound_53987", "mw": 455.51 }, { "smiles": "CC(C)OP(=O)(OC1=CC=CC(=C1)[N+](C)(C)C)OC(C)C.COS(=O)(=O)[O-]", "cid": 53989, "name": "Compound_53989", "mw": 427.46 }, { "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OP(=O)(OC)OC.COS(=O)(=O)[O-]", "cid": 53991, "name": "Compound_53991", "mw": 371.35 }, { "smiles": "CC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CC.[I-].[I-].[I-].[I-]", "cid": 53993, "name": "Compound_53993", "mw": 1134.8 }, { "smiles": "CC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CC.[I-].[I-].[I-].[I-]", "cid": 53995, "name": "Compound_53995", "mw": 1190.91 }, { "smiles": "CC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CCCCCCCCCC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CC.[I-].[I-].[I-].[I-]", "cid": 53997, "name": "Compound_53997", "mw": 1162.86 }, { "smiles": "CC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CC.[I-].[I-].[I-].[I-]", "cid": 53999, "name": "Compound_53999", "mw": 1162.86 }, { "smiles": "CC(CN)C1(C2=CC=CC=C2C(C3=CC=CC=C31)(C)C)O", "cid": 54002, "name": "Compound_54002", "mw": 281.4 }, { "smiles": "CC(C[NH+]1CCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Br-]", "cid": 54003, "name": "Compound_54003", "mw": 362.31 }, { "smiles": "CC(CN1CCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 54004, "name": "Compound_54004", "mw": 281.4 }, { "smiles": "CC1C2=CC=CC=C2C3=CC4=CC=CC=C4C=C13", "cid": 54005, "name": "Compound_54005", "mw": 230.31 }, { "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=C(C(=CC=C1)Cl)C.[Cl-].[Cl-]", "cid": 54006, "name": "Compound_54006", "mw": 384.78 }, { "smiles": "CCN(CC)CCN(C)CC(=O)NC1=C(C(=CC=C1)Cl)C", "cid": 54007, "name": "Compound_54007", "mw": 311.86 }, { "smiles": "C[N+](C)(CCO)CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2.[Br-]", "cid": 54008, "name": "Compound_54008", "mw": 364.28 }, { "smiles": "CC[N+](CC)(CCCO)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](CC)(CC)CCCO.[Br-].[Br-]", "cid": 54010, "name": "Compound_54010", "mw": 658.52 }, { "smiles": "C[N+](C)(C)CCN1C2=CC=CC=C2SC3=CC=CC=C31.[I-]", "cid": 54012, "name": "Compound_54012", "mw": 412.34 }, { "smiles": "CC[N+](CC)(CC)CCCCCCCCCC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CCCCCCCCCC[N+](CC)(CC)CC.[I-].[I-].[I-].[I-]", "cid": 54014, "name": "Compound_54014", "mw": 1218.97 }, { "smiles": "CCOC(=O)C1=C(N=C(C(=C1C2=CC=[N+](C=C2)C)C(=O)OCC)C)C.[I-]", "cid": 54016, "name": "Compound_54016", "mw": 470.31 }, { "smiles": "CCN(CC)CCOC(=O)C(CCC1=CC=CC=C1)C2=CC=CC=C2", "cid": 54018, "name": "Compound_54018", "mw": 339.48 }, { "smiles": "CC[NH+](CC)C(C)CC(=O)NC1=C(C=CC=C1Cl)C.[Cl-]", "cid": 54019, "name": "Compound_54019", "mw": 319.28 }, { "smiles": "CCN(CC)C(C)CC(=O)NC1=C(C=CC=C1Cl)C", "cid": 54020, "name": "Compound_54020", "mw": 282.81 }, { "smiles": "CCC[NH2+]C(CC)C(=O)NC1=C(C=CC=C1Cl)C.[Cl-]", "cid": 54021, "name": "Compound_54021", "mw": 305.25 }, { "smiles": "CCCNC(CC)C(=O)NC1=C(C=CC=C1Cl)C", "cid": 54022, "name": "Compound_54022", "mw": 268.79 }, { "smiles": "CC[NH+](CC)C(C)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", "cid": 54023, "name": "Compound_54023", "mw": 298.86 }, { "smiles": "CCN(CC)C(C)CC(=O)NC1=C(C=CC=C1C)C", "cid": 54024, "name": "Compound_54024", "mw": 262.4 }, { "smiles": "CC[NH+](CC)CCNC(=O)OC1=C(C=CC=C1Cl)C.[Cl-]", "cid": 54025, "name": "Compound_54025", "mw": 321.25 }, { "smiles": "CCN(CC)CCNC(=O)OC1=C(C=CC=C1Cl)C", "cid": 54026, "name": "Compound_54026", "mw": 284.79 }, { "smiles": "CC[NH+](CC)CCNC(=O)OC1=C(C=C(C=C1C)C)C.[Cl-]", "cid": 54027, "name": "Compound_54027", "mw": 314.86 }, { "smiles": "CCN(CC)CCNC(=O)OC1=C(C=C(C=C1C)C)C", "cid": 54028, "name": "Compound_54028", "mw": 278.4 }, { "smiles": "CC[NH+](CC)CCNC(=O)OC1=C(C=CC=C1C)C.[Cl-]", "cid": 54029, "name": "Compound_54029", "mw": 300.83 }, { "smiles": "CCN(CC)CCNC(=O)OC1=C(C=CC=C1C)C", "cid": 54030, "name": "Compound_54030", "mw": 264.37 }, { "smiles": "CCN1C(=CC(=N1)C)OC(=O)N(C)C", "cid": 54031, "name": "Compound_54031", "mw": 197.24 }, { "smiles": "CC1=C(C(=CC=C1)Cl)OC(=O)NCC[NH+]2CCCCC2.[Cl-]", "cid": 54032, "name": "Compound_54032", "mw": 333.26 }, { "smiles": "CC1=C(C(=CC=C1)Cl)OC(=O)NCCN2CCCCC2", "cid": 54033, "name": "Compound_54033", "mw": 296.8 }, { "smiles": "CC1=CC(=C(C(=C1)C)OC(=O)NCC[NH+]2CCCCC2)C.[Cl-]", "cid": 54034, "name": "Compound_54034", "mw": 326.87 }, { "smiles": "CC1=CC(=C(C(=C1)C)OC(=O)NCCN2CCCCC2)C", "cid": 54035, "name": "Compound_54035", "mw": 290.41 }, { "smiles": "CC1=C(C(=CC=C1)C)OC(=O)NCC[NH+]2CCCCC2.[Cl-]", "cid": 54036, "name": "Compound_54036", "mw": 312.84 }, { "smiles": "CC1=C(C(=CC=C1)C)OC(=O)NCCN2CCCCC2", "cid": 54037, "name": "Compound_54037", "mw": 276.38 }, { "smiles": "CC1=C(C(=CC=C1)Cl)OC(=O)NCC[NH+]2CCCC2.[Cl-]", "cid": 54038, "name": "Compound_54038", "mw": 319.23 }, { "smiles": "CC1=C(C(=CC=C1)Cl)OC(=O)NCCN2CCCC2", "cid": 54039, "name": "Compound_54039", "mw": 282.77 }, { "smiles": "CC1=CC(=C(C(=C1)C)OC(=O)NCC[NH+]2CCCC2)C.[Cl-]", "cid": 54040, "name": "Compound_54040", "mw": 312.84 }, { "smiles": "CC1=CC(=C(C(=C1)C)OC(=O)NCCN2CCCC2)C", "cid": 54041, "name": "Compound_54041", "mw": 276.38 }, { "smiles": "CC1=C(C(=CC=C1)C)OC(=O)NCC[NH+]2CCCC2.[Cl-]", "cid": 54042, "name": "Compound_54042", "mw": 298.81 }, { "smiles": "CC1=C(C(=CC=C1)C)OC(=O)NCCN2CCCC2", "cid": 54043, "name": "Compound_54043", "mw": 262.35 }, { "smiles": "CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=[N+]2C)C(=O)OCC)C)C.[I-]", "cid": 54044, "name": "Compound_54044", "mw": 472.32 }, { "smiles": "C1=CC=C(C=C1)C2(C3=CC=CC(=C3NC2=O)C(=O)N)C4=CC=CC=C4", "cid": 54046, "name": "Compound_54046", "mw": 328.37 }, { "smiles": "C1=CC(=C(C=C1C=CC(=O)C2=CC(=C(C=C2O)O)Br)C(=O)O)O", "cid": 54047, "name": "Compound_54047", "mw": 379.16 }, { "smiles": "CC1(COP(=S)(OC1)N(C(C)(C)C)SN(C)C(=O)F)C", "cid": 54048, "name": "Compound_54048", "mw": 344.41 }, { "smiles": "C1=CN=CC=C1CSCCO.OP(=O)(O)O", "cid": 54049, "name": "Compound_54049", "mw": 267.24 }, { "smiles": "C1=CN=CC=C1CSCCO", "cid": 54050, "name": "Compound_54050", "mw": 169.25 }, { "smiles": "C1(C(=C(C1=O)Cl)Cl)Cl", "cid": 54051, "name": "Compound_54051", "mw": 171.41 }, { "smiles": "CC(C)NCC(COC1=C(C=C(C=C1)C(=O)OC)OC)O", "cid": 54052, "name": "Compound_54052", "mw": 297.35 }, { "smiles": "CC[NH+](CC)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)C(C)C.[Cl-]", "cid": 54053, "name": "Compound_54053", "mw": 436.0 }, { "smiles": "CCN(CC)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)C(C)C", "cid": 54054, "name": "Compound_54054", "mw": 399.54 }, { "smiles": "CC(C)C1(C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CC[NH+](C)C)CC=C.[Cl-]", "cid": 54055, "name": "Compound_54055", "mw": 407.94 }, { "smiles": "CC(C)C1(C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CCN(C)C)CC=C", "cid": 54056, "name": "Compound_54056", "mw": 371.48 }, { "smiles": "C[NH+](C)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)C3=CC=CC=C3.[Cl-]", "cid": 54057, "name": "Compound_54057", "mw": 441.96 }, { "smiles": "CN(C)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)C3=CC=CC=C3", "cid": 54058, "name": "Compound_54058", "mw": 405.5 }, { "smiles": "CC(C)C1(C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CC[NH+]3CCOCC3)CC=C.[Cl-]", "cid": 54059, "name": "Compound_54059", "mw": 449.98 }, { "smiles": "CC(C)C1(C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CCN3CCOCC3)CC=C", "cid": 54060, "name": "Compound_54060", "mw": 413.52 }, { "smiles": "CC(C)C1(C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CC[NH+]3CCCCC3)CC=C.[Br-]", "cid": 54061, "name": "Compound_54061", "mw": 492.46 }, { "smiles": "CC(C)C1(C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CCN3CCCCC3)CC=C", "cid": 54062, "name": "Compound_54062", "mw": 411.55 }, { "smiles": "CC(C)OC1=CC=CC=C1C(=O)NCC[NH3+].[Cl-]", "cid": 54063, "name": "Compound_54063", "mw": 258.75 }, { "smiles": "CC(C)OC1=CC=CC=C1C(=O)NCCN", "cid": 54064, "name": "Compound_54064", "mw": 222.29 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)NCCC[NH3+].[Cl-]", "cid": 54065, "name": "Compound_54065", "mw": 286.8 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)NCCCN", "cid": 54066, "name": "Compound_54066", "mw": 250.34 }, { "smiles": "CCOC1=CC=CC=C1C(=O)NCCC[NH3+].[Cl-]", "cid": 54067, "name": "Compound_54067", "mw": 258.75 }, { "smiles": "CCOC1=CC=CC=C1C(=O)NCCCN", "cid": 54068, "name": "Compound_54068", "mw": 222.29 }, { "smiles": "CC(C)OC1=CC=CC=C1C(=O)NCCC[NH3+].[Cl-]", "cid": 54069, "name": "Compound_54069", "mw": 272.78 }, { "smiles": "CC(C)OC1=CC=CC=C1C(=O)NCCCN", "cid": 54070, "name": "Compound_54070", "mw": 236.31 }, { "smiles": "COC1=CC=CC=C1C(=O)NCCC[NH3+].[Cl-]", "cid": 54071, "name": "Compound_54071", "mw": 244.72 }, { "smiles": "COC1=CC=CC=C1C(=O)NCCCN", "cid": 54072, "name": "Compound_54072", "mw": 208.26 }, { "smiles": "CCCOC1=CC=CC=C1C(=O)NCCCN", "cid": 54074, "name": "Compound_54074", "mw": 236.31 }, { "smiles": "CCOC1=CC=CC=C1C(=O)NCCC[NH+](CCO)CCO.[Cl-]", "cid": 54075, "name": "Compound_54075", "mw": 346.86 }, { "smiles": "CCOC1=CC=CC=C1C(=O)NCCCN(CCO)CCO", "cid": 54076, "name": "Compound_54076", "mw": 310.39 }, { "smiles": "CC(C)CCOC1=CC=CC=C1C(=O)NCCC[NH+](CCO)CCO.[Cl-]", "cid": 54077, "name": "Compound_54077", "mw": 388.94 }, { "smiles": "CC(C)CCOC1=CC=CC=C1C(=O)NCCCN(CCO)CCO", "cid": 54078, "name": "Compound_54078", "mw": 352.48 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)NCCC[NH+](CCO)CCO.[Cl-]", "cid": 54079, "name": "Compound_54079", "mw": 374.91 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)NCCCN(CCO)CCO", "cid": 54080, "name": "Compound_54080", "mw": 338.45 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)NC(C)CCC[NH+](CC)CC.[Cl-]", "cid": 54081, "name": "Compound_54081", "mw": 370.97 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)NC(C)CCCN(CC)CC", "cid": 54082, "name": "Compound_54082", "mw": 334.5 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)NCCC[NH+](CC)CC.[Cl-]", "cid": 54083, "name": "Compound_54083", "mw": 342.91 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)NCCCN(CC)CC", "cid": 54084, "name": "Compound_54084", "mw": 306.45 }, { "smiles": "CCCCOC1=CC=CC=C1C(=O)NCCCN2CCOCC2", "cid": 54085, "name": "Compound_54085", "mw": 320.43 }, { "smiles": "CC[NH+](CC)CCNC(=O)C1=C(C=C(C=C1C)C)C.[Cl-]", "cid": 54086, "name": "Compound_54086", "mw": 298.86 }, { "smiles": "CCN(CC)CCNC(=O)C1=C(C=C(C=C1C)C)C", "cid": 54087, "name": "Compound_54087", "mw": 262.4 }, { "smiles": "CCOC1=CC=CC=C1C(=O)NCCCN2CCOCC2", "cid": 54088, "name": "Compound_54088", "mw": 292.38 }, { "smiles": "CC1=C(C(=CC=C1)Cl)N(C(=O)C)C(=O)CN2CCCC2.Cl", "cid": 54089, "name": "Compound_54089", "mw": 331.24 }, { "smiles": "CC1=C(C(=CC=C1)Cl)N(C(=O)C)C(=O)CN2CCCC2", "cid": 54090, "name": "Compound_54090", "mw": 294.78 }, { "smiles": "CC(C[NH3+])C1(C2=CC=CC=C2C=CC3=CC=CC=C31)O.[Cl-]", "cid": 54091, "name": "Compound_54091", "mw": 301.82 }, { "smiles": "CC(CN)C1(C2=CC=CC=C2C=CC3=CC=CC=C31)O", "cid": 54092, "name": "Compound_54092", "mw": 265.36 }, { "smiles": "CC[NH+](CC)CC(C)C1(C2=CC=CC=C2C=CC3=CC=CC=C31)O.[Cl-]", "cid": 54093, "name": "Compound_54093", "mw": 357.93 }, { "smiles": "CCN(CC)CC(C)C1(C2=CC=CC=C2C=CC3=CC=CC=C31)O", "cid": 54094, "name": "Compound_54094", "mw": 321.46 }, { "smiles": "CC[NH+](CC)CC(C)C1(C2=CC=CC=C2CCC3=CC=CC=C31)O.[Cl-]", "cid": 54095, "name": "Compound_54095", "mw": 359.94 }, { "smiles": "CCN(CC)CC(C)C1(C2=CC=CC=C2CCC3=CC=CC=C31)O", "cid": 54096, "name": "Compound_54096", "mw": 323.48 }, { "smiles": "C[NH+]1CCCC1CCC2(C3=CC=CC=C3CCC4=CC=CC=C42)O.[Br-]", "cid": 54097, "name": "Compound_54097", "mw": 402.38 }, { "smiles": "CN1CCCC1CCC2(C3=CC=CC=C3CCC4=CC=CC=C42)O", "cid": 54098, "name": "Compound_54098", "mw": 321.46 }, { "smiles": "CN(C)CCN1C2=C(C(=CC=C2)Cl)NC3=CC=CC=C3C1=O", "cid": 54099, "name": "Compound_54099", "mw": 315.8 }, { "smiles": "CN(C)CCN1C2=C(C=C(C=C2)OC)NC3=CC=CC=C3C1=O", "cid": 54100, "name": "Compound_54100", "mw": 311.39 }, { "smiles": "CN1C2=CC=CC=C2C(=O)N(C3=C1C=C(C=C3)SC)CC[NH+](C)C.[Cl-]", "cid": 54101, "name": "Compound_54101", "mw": 377.94 }, { "smiles": "CN1C2=CC=CC=C2C(=O)N(C3=C1C=C(C=C3)SC)CCN(C)C", "cid": 54102, "name": "Compound_54102", "mw": 341.48 }, { "smiles": "C[NH+](C)CCN1C2=C(C=CC(=C2)C(F)(F)F)NC3=CC=CC=C3C1=O.[Cl-]", "cid": 54103, "name": "Compound_54103", "mw": 385.82 }, { "smiles": "C[NH+](C)CCN1C2=C(C=C(C=C2)Cl)SC3=CC=CC=C3C1=O.[Cl-]", "cid": 54104, "name": "Compound_54104", "mw": 369.32 }, { "smiles": "CN(C)CCN1C2=C(C=C(C=C2)Cl)SC3=CC=CC=C3C1=O", "cid": 54105, "name": "Compound_54105", "mw": 332.86 }, { "smiles": "C[NH+](C)CCN1C2=C(C=C(C=C2)Cl)OC3=CC=CC=C3C1=O.[Cl-]", "cid": 54106, "name": "Compound_54106", "mw": 353.25 }, { "smiles": "CN(C)CCN1C2=C(C=C(C=C2)Cl)OC3=CC=CC=C3C1=O", "cid": 54107, "name": "Compound_54107", "mw": 316.79 }, { "smiles": "C1COP(=O)(O1)N(CCCl)CCCl", "cid": 54108, "name": "Compound_54108", "mw": 248.05 }, { "smiles": "C1CCCOP(=O)(OCC1)N(CCCl)CCCl", "cid": 54109, "name": "Compound_54109", "mw": 304.15 }, { "smiles": "C1CCOP(=O)(OC1)N(CCCl)CCCl", "cid": 54110, "name": "Compound_54110", "mw": 276.1 }, { "smiles": "C1CCOP(=O)(OCC1)N(CCCl)CCCl", "cid": 54111, "name": "Compound_54111", "mw": 290.13 }, { "smiles": "C1COP(=S)(O1)N(CCCl)CCCl", "cid": 54112, "name": "Compound_54112", "mw": 264.11 }, { "smiles": "C1COP(=S)(OC1)N(CCCl)CCCl", "cid": 54113, "name": "Compound_54113", "mw": 278.14 }, { "smiles": "CC1C(OP(=O)(OC1C)N(CCCl)CCCl)C", "cid": 54114, "name": "Compound_54114", "mw": 304.15 }, { "smiles": "CC1(C(OC(=O)O1)(C)C2=CC(=C(C=C2)OC)OC)C", "cid": 54115, "name": "Compound_54115", "mw": 266.29 }, { "smiles": "C[C@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N", "cid": 54117, "name": "Compound_54117", "mw": 435.44 }, { "smiles": "CC(C(=O)NCC(=O)O)SC(=O)C1=CC=CS1", "cid": 54120, "name": "Compound_54120", "mw": 273.33 }, { "smiles": "CCCOC1=CC=CC=C1C(=O)NCCC[NH+](CCO)CCO.[Cl-]", "cid": 54121, "name": "Compound_54121", "mw": 360.88 }, { "smiles": "CCCOC1=CC=CC=C1C(=O)NCCCN(CCO)CCO", "cid": 54122, "name": "Compound_54122", "mw": 324.42 }, { "smiles": "C(COC(=O)N)N(CCOC(=O)N)CCOC(=O)N", "cid": 54123, "name": "Compound_54123", "mw": 278.26 }, { "smiles": "CC(C[NH+]1CCCC1)C2(C3=CC=CC=C3C4=CC=CC=C42)O.[Cl-]", "cid": 54124, "name": "Compound_54124", "mw": 329.87 }, { "smiles": "CC(CN1CCCC1)C2(C3=CC=CC=C3C4=CC=CC=C42)O", "cid": 54125, "name": "Compound_54125", "mw": 293.41 }, { "smiles": "CCN(CC)CCOC1=C(C(=O)OC1)CC2=CC=CC=C2", "cid": 54126, "name": "Compound_54126", "mw": 289.37 }, { "smiles": "CN(C)CCN(C1=C(C(=O)OC1)CC2=CC=CC=C2)C3=CC=CC=C3", "cid": 54127, "name": "Compound_54127", "mw": 336.44 }, { "smiles": "CC1=C(COC1=O)N(CCN(C)C)C2=CC=CC=C2", "cid": 54130, "name": "Compound_54130", "mw": 260.34 }, { "smiles": "CC1(C(=O)C2=C(O1)C(=CC=C2)OC(=O)N(C)N=O)C", "cid": 54133, "name": "Compound_54133", "mw": 264.24 }, { "smiles": "CCCCCCCCCCCC(=O)NCC1=CC=CC=C1", "cid": 54134, "name": "Compound_54134", "mw": 289.46 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C2CC[NH+](CC2)C.[Cl-]", "cid": 54135, "name": "Compound_54135", "mw": 282.81 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C2CCN(CC2)C", "cid": 54136, "name": "Compound_54136", "mw": 246.35 }, { "smiles": "C1=CC=C2C=[N+](C=CC2=C1)CCC[N+]3=CC=C(C=C3)C=NO.[Br-].[Br-]", "cid": 54137, "name": "Compound_54137", "mw": 453.18 }, { "smiles": "CCN(CC)CCNC(C)CC1(OC2=CC=CC=C2O1)C", "cid": 54140, "name": "Compound_54140", "mw": 292.42 }, { "smiles": "C1OC2=C(O1)C=C(C(=C2)CO)CO", "cid": 54141, "name": "Compound_54141", "mw": 182.17 }, { "smiles": "CC1(OC2=CC=CC=C2O1)[NH2+]C.[Cl-]", "cid": 54142, "name": "Compound_54142", "mw": 201.65 }, { "smiles": "CC1(OC2=CC=CC=C2O1)NC", "cid": 54143, "name": "Compound_54143", "mw": 165.19 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCOCCC[NH+]3CCCCC3.[Br-]", "cid": 54144, "name": "Compound_54144", "mw": 386.33 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCOCCCN3CCCCC3", "cid": 54145, "name": "Compound_54145", "mw": 305.42 }, { "smiles": "C1CC(=NC1)NNC(=O)C2=CC=CO2", "cid": 54147, "name": "Compound_54147", "mw": 193.21 }, { "smiles": "C1CC(=NC1)NNC(=O)C2=CC=CC=C2", "cid": 54149, "name": "Compound_54149", "mw": 203.25 }, { "smiles": "CCCCCCCCCCOC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", "cid": 54151, "name": "Compound_54151", "mw": 327.9 }, { "smiles": "CCCCCCCCCCOC(=O)C(C1=CC=CC=C1)N", "cid": 54152, "name": "Compound_54152", "mw": 291.44 }, { "smiles": "CCCCCC(C1=CC=CC=C1)C(=O)OCCC[NH+](CC)CC.[Cl-]", "cid": 54153, "name": "Compound_54153", "mw": 355.95 }, { "smiles": "CCCCCC(C1=CC=CC=C1)C(=O)OCCCN(CC)CC", "cid": 54154, "name": "Compound_54154", "mw": 319.49 }, { "smiles": "CCCC(C)C(C1=CC=CC=C1)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 54155, "name": "Compound_54155", "mw": 341.92 }, { "smiles": "CCCC(C)C(C1=CC=CC=C1)C(=O)OCCN(CC)CC", "cid": 54156, "name": "Compound_54156", "mw": 305.46 }, { "smiles": "CCCCC(C1=CC=CC=C1)C(=O)OCCN(CC)CC", "cid": 54157, "name": "Compound_54157", "mw": 291.44 }, { "smiles": "CC1=CC(=C(C(=C1NC(=O)CN(CC(=O)O)CC(=O)O)C)Br)C", "cid": 54158, "name": "Compound_54158", "mw": 387.23 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)O", "cid": 54159, "name": "Compound_54159", "mw": 213.24 }, { "smiles": "CS(=O)(=O)[O-].C1CC2C(C2[NH3+])CCC=C1", "cid": 54160, "name": "Compound_54160", "mw": 233.33 }, { "smiles": "C/1CC2C(C2N)CC/C=C1", "cid": 54161, "name": "Compound_54161", "mw": 137.23 }, { "smiles": "CSC1=CC2=C(C=C1)N=CN(C2=O)C=CC(=O)O", "cid": 54162, "name": "Compound_54162", "mw": 262.29 }, { "smiles": "CC1=NC(=CC2=CC(=C(C=C2)OC)OC)C(=O)N1C3=C(C=C(C=C3)[N+](=O)[O-])OC", "cid": 54163, "name": "Compound_54163", "mw": 397.39 }, { "smiles": "CCN(CC)CCCNC1=CC=C(C2=NO[N+](=C12)[O-])[N+](=O)[O-]", "cid": 54164, "name": "Compound_54164", "mw": 309.33 }, { "smiles": "CCCC[NH+](CCCC)CCOCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 54165, "name": "Compound_54165", "mw": 372.94 }, { "smiles": "CCCCN(CCCC)CCOCCOC(=O)C1=CC=C(C=C1)N", "cid": 54166, "name": "Compound_54166", "mw": 336.48 }, { "smiles": "CC[NH+](CC)CCCC(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 54167, "name": "Compound_54167", "mw": 314.86 }, { "smiles": "CCN(CC)CCCC(C)OC(=O)C1=CC=C(C=C1)N", "cid": 54168, "name": "Compound_54168", "mw": 278.4 }, { "smiles": "C[NH+](C)CCOCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 54169, "name": "Compound_54169", "mw": 288.77 }, { "smiles": "CN(C)CCOCCOC(=O)C1=CC=C(C=C1)N", "cid": 54170, "name": "Compound_54170", "mw": 252.31 }, { "smiles": "CCC[NH+](CCC)CCOCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", "cid": 54171, "name": "Compound_54171", "mw": 344.88 }, { "smiles": "CCCN(CCC)CCOCCOC(=O)C1=CC=C(C=C1)N", "cid": 54172, "name": "Compound_54172", "mw": 308.42 }, { "smiles": "CCCCNC1=CC(=C(C=C1)C(=O)OCCN(C)C)OCCCC", "cid": 54173, "name": "Compound_54173", "mw": 336.48 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCN(CC)CCO", "cid": 54174, "name": "Compound_54174", "mw": 309.41 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCC[NH+](CC)CCO.[Cl-]", "cid": 54175, "name": "Compound_54175", "mw": 345.87 }, { "smiles": "CCCC[NH2+]CC(=O)N(CCCC)C1=CC=C(C=C1)C(=O)OCCCC.[Cl-]", "cid": 54176, "name": "Compound_54176", "mw": 398.98 }, { "smiles": "CCCCNCC(=O)N(CCCC)C1=CC=C(C=C1)C(=O)OCCCC", "cid": 54177, "name": "Compound_54177", "mw": 362.51 }, { "smiles": "CCCCN(C1=CC=C(C=C1)C(=O)OCCCC)C(=O)C[NH+]2CCCCC2.[Cl-]", "cid": 54178, "name": "Compound_54178", "mw": 410.99 }, { "smiles": "CCCCN(C1=CC=C(C=C1)C(=O)OCCCC)C(=O)CN2CCCCC2", "cid": 54179, "name": "Compound_54179", "mw": 374.53 }, { "smiles": "CCCCN(CCCC)CCOCC1=CC=C(C=C1)C(=O)OCCN(CCCC)CCCC", "cid": 54180, "name": "Compound_54180", "mw": 462.72 }, { "smiles": "CCCCN(CCCC)CCCOCC1=CC=C(C=C1)C(=O)OCCCN(CCCC)CCCC", "cid": 54181, "name": "Compound_54181", "mw": 490.77 }, { "smiles": "CCCCN(CCCC)CCCOCC1=CC=C(C=C1)C(=O)OCC", "cid": 54182, "name": "Compound_54182", "mw": 349.52 }, { "smiles": "CCCCOC(=O)C1=CC=C(C=C1)COCCN(CC)CC", "cid": 54183, "name": "Compound_54183", "mw": 307.43 }, { "smiles": "CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)COCCN(CC)CC", "cid": 54184, "name": "Compound_54184", "mw": 420.64 }, { "smiles": "CCN(CC)CCOCC1=CC=C(C=C1)C(=O)OCC", "cid": 54185, "name": "Compound_54185", "mw": 279.38 }, { "smiles": "CCN(CC)C(COC(=O)C1=CC=CC=C1)C(C2=CC=CC=C2)O", "cid": 54186, "name": "Compound_54186", "mw": 327.42 }, { "smiles": "CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)CN(CC)CC", "cid": 54187, "name": "Compound_54187", "mw": 376.59 }, { "smiles": "CCN(CC)CC1=C(C=CC(=C1)C(=O)OCC)O", "cid": 54188, "name": "Compound_54188", "mw": 251.33 }, { "smiles": "CCN(CC)CCCOCC1=CC=C(C=C1)C(=O)OCC", "cid": 54189, "name": "Compound_54189", "mw": 293.41 }, { "smiles": "CCOC(=O)C1=CC(=C(C=C1)O)CN2CCOCC2", "cid": 54190, "name": "Compound_54190", "mw": 265.31 }, { "smiles": "C1=CC(=CC=C1C#N)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O", "cid": 54191, "name": "Compound_54191", "mw": 353.36 }, { "smiles": "C1=CC(=C(C2=C(C=C(C=C21)S(=O)(=O)O)S(=O)(=O)O)N=NC3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)O", "cid": 54192, "name": "Compound_54192", "mw": 568.54 }, { "smiles": "C1=CC(=CC=C1CCN)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)O)S(=O)(=O)O)O", "cid": 54193, "name": "Compound_54193", "mw": 451.48 }, { "smiles": "CCNC1=CC=C(C2=CC=CC=C21)N=NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4O)S(=O)(=O)O", "cid": 54194, "name": "Compound_54194", "mw": 501.54 }, { "smiles": "C1=CC=C(C=C1)N=NC2=C(C=C3C=C(C(=CC3=C2)N=NC4=CC=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O", "cid": 54195, "name": "Compound_54195", "mw": 541.52 }, { "smiles": "CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-].O.O.O.O.O", "cid": 54196, "name": "Compound_54196", "mw": 636.66 }, { "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])N)CO", "cid": 54198, "name": "Compound_54198", "mw": 168.15 }, { "smiles": "COC1=CC=C(C=C1)C=C2C(=O)N(C(=O)N(C2=O)C3=CC(=C(C=C3)C(=O)[O-])[N+](=O)[O-])C4=CC(=C(C=C4)C(=O)[O-])[N+](=O)[O-].[K+].[K+]", "cid": 54200, "name": "Compound_54200", "mw": 652.61 }, { "smiles": "COC1=CC=C(C=C1)C=C2C(=O)N(C(=O)N(C2=O)C3=CC(=C(C=C3)C(=O)O)[N+](=O)[O-])C4=CC(=C(C=C4)C(=O)O)[N+](=O)[O-]", "cid": 54201, "name": "Compound_54201", "mw": 576.43 }, { "smiles": "COC1=C(C=C(C=C1)C=C2C(=O)N(C(=O)N(C2=O)C3=CC(=C(C=C3)C(=O)[O-])[N+](=O)[O-])C4=CC(=C(C=C4)C(=O)[O-])[N+](=O)[O-])OC.[K+].[K+]", "cid": 54202, "name": "Compound_54202", "mw": 682.64 }, { "smiles": "COC1=C(C=C(C=C1)C=C2C(=O)N(C(=O)N(C2=O)C3=CC(=C(C=C3)C(=O)O)[N+](=O)[O-])C4=CC(=C(C=C4)C(=O)O)[N+](=O)[O-])OC", "cid": 54203, "name": "Compound_54203", "mw": 606.46 }, { "smiles": "CC1=CC2=C(C=C1)OC3=C(C=C(C=C3)C(C)C(=O)O)C(=O)C2", "cid": 54204, "name": "Compound_54204", "mw": 296.32 }, { "smiles": "C1=CC=C(C=C1)C=C2C(=O)N(C(=O)N(C2=O)C3=CC(=C(C=C3)C(=O)[O-])[N+](=O)[O-])C4=CC(=C(C=C4)C(=O)[O-])[N+](=O)[O-].[K+].[K+]", "cid": 54205, "name": "Compound_54205", "mw": 622.58 }, { "smiles": "C1=CC=C(C=C1)C=C2C(=O)N(C(=O)N(C2=O)C3=CC(=C(C=C3)C(=O)O)[N+](=O)[O-])C4=CC(=C(C=C4)C(=O)O)[N+](=O)[O-]", "cid": 54206, "name": "Compound_54206", "mw": 546.4 }, { "smiles": "CC1=CC(=CC(=C1Br)C)NC(=O)N(C)C", "cid": 54207, "name": "Compound_54207", "mw": 271.16 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)N", "cid": 54208, "name": "Compound_54208", "mw": 228.25 }, { "smiles": "CC1=C(C=CC(=C1)NC(=O)N)F", "cid": 54209, "name": "Compound_54209", "mw": 168.17 }, { "smiles": "CC1=C(C=CC(=C1)NC(=O)N)Br", "cid": 54210, "name": "Compound_54210", "mw": 229.08 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C(=C32)CBr", "cid": 54211, "name": "Compound_54211", "mw": 321.22 }, { "smiles": "COC(=O)NC1=NCC(CN1)C2=CC=CC=C2", "cid": 54212, "name": "Compound_54212", "mw": 233.27 }, { "smiles": "COC1=CC=CC(=C1)C2CNC(=NC2)NC(=O)OC", "cid": 54213, "name": "Compound_54213", "mw": 263.3 }, { "smiles": "CCOC(=O)C1(CO1)CCCC2=CC=C(C=C2)Cl", "cid": 54214, "name": "Compound_54214", "mw": 268.74 }, { "smiles": "CCOC(=O)C1(CO1)CCCC2=CC(=CC=C2)C(F)(F)F", "cid": 54215, "name": "Compound_54215", "mw": 302.29 }, { "smiles": "CCOC(=O)C1(CO1)CCCCCC2=CC=CC=C2", "cid": 54216, "name": "Compound_54216", "mw": 262.35 }, { "smiles": "CCOC(=O)C1(CO1)CCCCCC2=CC=C(C=C2)Cl", "cid": 54217, "name": "Compound_54217", "mw": 296.79 }, { "smiles": "C1C(O1)(CCCCCC2=CC=CC=C2)C(=O)O", "cid": 54219, "name": "Compound_54219", "mw": 234.3 }, { "smiles": "C1C(O1)(CCCCCC2=CC=C(C=C2)Cl)C(=O)O", "cid": 54221, "name": "Compound_54221", "mw": 268.74 }, { "smiles": "CCOC(=O)C1(CO1)CCCC2=CC=C(C=C2)F", "cid": 54222, "name": "Compound_54222", "mw": 252.28 }, { "smiles": "CCOC(=O)C1(CO1)CCCC2=CC(=C(C=C2)Cl)Cl", "cid": 54223, "name": "Compound_54223", "mw": 303.18 }, { "smiles": "CCOC(=O)C1(CO1)CCCCCCCC2=CC=C(C=C2)Cl", "cid": 54224, "name": "Compound_54224", "mw": 324.85 }, { "smiles": "COC(=O)CC1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=CC=C3", "cid": 54225, "name": "Compound_54225", "mw": 295.29 }, { "smiles": "COC(=O)CC1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=C(C=C3)Cl", "cid": 54226, "name": "Compound_54226", "mw": 329.74 }, { "smiles": "COC(=O)CC1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=C(C=C3)F", "cid": 54227, "name": "Compound_54227", "mw": 313.28 }, { "smiles": "CC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)CC(=O)OC)OC2=O", "cid": 54228, "name": "Compound_54228", "mw": 309.32 }, { "smiles": "COC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)CC(=O)OC)OC2=O", "cid": 54229, "name": "Compound_54229", "mw": 325.32 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=CC=C3)C(=O)OC", "cid": 54230, "name": "Compound_54230", "mw": 309.32 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=C(C=C3)Cl)C(=O)OC", "cid": 54231, "name": "Compound_54231", "mw": 343.77 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=C(C=C3)Br)C(=O)OC", "cid": 54232, "name": "Compound_54232", "mw": 388.22 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=C(C=C3)F)C(=O)OC", "cid": 54233, "name": "Compound_54233", "mw": 327.31 }, { "smiles": "CC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)C(C)C(=O)OC)OC2=O", "cid": 54234, "name": "Compound_54234", "mw": 323.35 }, { "smiles": "CC(C1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=C(C=C3)OC)C(=O)OC", "cid": 54235, "name": "Compound_54235", "mw": 339.35 }, { "smiles": "COC(=O)CC1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=C(C=C3)Br", "cid": 54236, "name": "Compound_54236", "mw": 374.19 }, { "smiles": "C[Si](C)(C[NH+]1CCCCCC1)C2=CC=CO2.[Cl-]", "cid": 54237, "name": "Compound_54237", "mw": 273.88 }, { "smiles": "C[Si](C)(CN1CCCCCC1)C2=CC=CO2", "cid": 54238, "name": "Compound_54238", "mw": 237.42 }, { "smiles": "C[Si](C)(CC[NH+]1CCCCCC1)C2=CC=CO2.[Cl-]", "cid": 54239, "name": "Compound_54239", "mw": 287.91 }, { "smiles": "C[Si](C)(CCN1CCCCCC1)C2=CC=CO2", "cid": 54240, "name": "Compound_54240", "mw": 251.45 }, { "smiles": "C[Si](C)(CCC[NH+]1CCCCCC1)C2=CC=CO2.[Cl-]", "cid": 54241, "name": "Compound_54241", "mw": 301.93 }, { "smiles": "C[Si](C)(CCCN1CCCCCC1)C2=CC=CO2", "cid": 54242, "name": "Compound_54242", "mw": 265.47 }, { "smiles": "C[Si](C)(C[NH+]1CCCCCC1)C2=CC=CS2.[Cl-]", "cid": 54243, "name": "Compound_54243", "mw": 289.95 }, { "smiles": "C[Si](C)(CN1CCCCCC1)C2=CC=CS2", "cid": 54244, "name": "Compound_54244", "mw": 253.49 }, { "smiles": "C[Si](C)(CC[NH+]1CCCCCC1)C2=CC=CS2.[Cl-]", "cid": 54245, "name": "Compound_54245", "mw": 303.97 }, { "smiles": "C[Si](C)(CCN1CCCCCC1)C2=CC=CS2", "cid": 54246, "name": "Compound_54246", "mw": 267.51 }, { "smiles": "C[Si](C)(CCC[NH+]1CCCCCC1)C2=CC=CS2.[Cl-]", "cid": 54247, "name": "Compound_54247", "mw": 318.0 }, { "smiles": "C[Si](C)(CCCN1CCCCCC1)C2=CC=CS2", "cid": 54248, "name": "Compound_54248", "mw": 281.54 }, { "smiles": "CC[NH+]1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@]6(C([C@@H]5[C@@]4(C(C6OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)C(CC2OC(=O)C)OC)OC)COC.[Br-]", "cid": 54249, "name": "Compound_54249", "mw": 768.7 }, { "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@]6(C([C@@H]5[C@@]4(C(C6OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)C(CC2OC(=O)C)OC)OC)COC", "cid": 54250, "name": "Compound_54250", "mw": 687.78 }, { "smiles": "C1=CC=C(C=C1)C(CC2=NN=C(O2)SCC(=O)O)C3=CC=CC=C3", "cid": 54253, "name": "Compound_54253", "mw": 340.4 }, { "smiles": "COC1=CC=C(C=C1)C(CC2=NN=C(O2)SCC(=O)O)C3=CC=CC=C3", "cid": 54254, "name": "Compound_54254", "mw": 370.43 }, { "smiles": "CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2C[C@H](O[C@H](C2)C)C.Cl", "cid": 54259, "name": "Compound_54259", "mw": 353.98 }, { "smiles": "CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2C[C@H](O[C@H](C2)C)C", "cid": 54260, "name": "Compound_54260", "mw": 317.52 }, { "smiles": "CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C(C(CC(C(=O)N)N)O)O", "cid": 54262, "name": "Compound_54262", "mw": 423.47 }, { "smiles": "CCOC(=O)C(C)N(C1=CC=C(C=C1)N=NN(C)C)C(=O)CC2C3=CC=CC=C3C4=CC=CC=C24", "cid": 54263, "name": "Compound_54263", "mw": 470.57 }, { "smiles": "CC(=O)NC1=CC(=CC=C1)OCCCN2CCN(CC2)C3=CC=CC=C3", "cid": 54264, "name": "Compound_54264", "mw": 353.47 }, { "smiles": "CS(=O)(=O)C1=C(N=C(N=C1Cl)N)N", "cid": 54265, "name": "Compound_54265", "mw": 222.66 }, { "smiles": "CC1=CC(=CC(=C1SC)C)OC(CO)C(C2=CC(=C(C=C2)OC)OC)O", "cid": 54266, "name": "Compound_54266", "mw": 378.49 }, { "smiles": "CC(=O)NC(CSCCCl)C(=O)OC", "cid": 54268, "name": "Compound_54268", "mw": 239.72 }, { "smiles": "CC(C(C)Cl)SCC(C(=O)OC)NC(=O)C", "cid": 54269, "name": "Compound_54269", "mw": 267.78 }, { "smiles": "CC(=O)NC(CSCCI)C(=O)OC", "cid": 54270, "name": "Compound_54270", "mw": 331.18 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC4=C(C3=C2CO)C=CC(=C4O)O)CO", "cid": 54271, "name": "Compound_54271", "mw": 320.34 }, { "smiles": "CC1=C2C3=C(C=CC2=C(C4=CC=CC=C14)CO)C(=C(C=C3)O)O", "cid": 54272, "name": "Compound_54272", "mw": 304.34 }, { "smiles": "CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)CO)C=CC(=C3O)O", "cid": 54273, "name": "Compound_54273", "mw": 304.35 }, { "smiles": "CN1CCCC1=NC(=NC2=CC=CC=C2)N3CCOCC3.C(=CC(=O)O)C(=O)O", "cid": 54274, "name": "Compound_54274", "mw": 402.45 }, { "smiles": "CN1CCCC1=NC(=NC2=CC=CC=C2)N3CCOCC3", "cid": 54275, "name": "Compound_54275", "mw": 286.38 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=N2)CN=C(N)N", "cid": 54278, "name": "Compound_54278", "mw": 200.24 }, { "smiles": "CC1=NC2=CC=CC=C2C(=C1)CN=C(N)N", "cid": 54280, "name": "Compound_54280", "mw": 214.27 }, { "smiles": "C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)CN=C(N)N", "cid": 54282, "name": "Compound_54282", "mw": 276.34 }, { "smiles": "C1=CC=C(C=C1)N=C(C2=CC=NC3=CC=CC=C23)N", "cid": 54284, "name": "Compound_54284", "mw": 247.3 }, { "smiles": "CC1=CC2=C(C=CN=C2C=C1)C(=[NH2+])[NH2+]C3=CC=CC=C3.[Cl-].[Cl-]", "cid": 54285, "name": "Compound_54285", "mw": 334.25 }, { "smiles": "CC1=CC2=C(C=CN=C2C=C1)C(=NC3=CC=CC=C3)N", "cid": 54286, "name": "Compound_54286", "mw": 261.33 }, { "smiles": "CC1=CC(=C2C=C(C=CC2=N1)Br)C(=[NH2+])[NH2+]C3=CC=CC=C3.[Cl-].[Cl-]", "cid": 54287, "name": "Compound_54287", "mw": 413.15 }, { "smiles": "CC1=CC(=C2C=C(C=CC2=N1)Br)C(=NC3=CC=CC=C3)N", "cid": 54288, "name": "Compound_54288", "mw": 340.22 }, { "smiles": "CCC1C[NH+]2CCC1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O.OS(=O)(=O)[O-]", "cid": 54289, "name": "Compound_54289", "mw": 394.49 }, { "smiles": "CCC1CN2CCC1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O", "cid": 54290, "name": "Compound_54290", "mw": 296.41 }, { "smiles": "C1CC2=C(C=C3C=CC4=CC5=CC=CC=C5C6=C4C3=C2C=C6)C7C1O7", "cid": 54291, "name": "Compound_54291", "mw": 320.39 }, { "smiles": "C1CC2=C(C=C3C=CC4=C5C3=C2C=CC5=CC6=CC=CC=C46)C7C1O7", "cid": 54292, "name": "Compound_54292", "mw": 320.39 }, { "smiles": "CCCCCCCCCCSCN1C=C[N+](=C1)C.[Cl-]", "cid": 54293, "name": "Compound_54293", "mw": 304.93 }, { "smiles": "CCCCCCCCSC[N+](CCCCCC)(CCO)CCO.[Cl-]", "cid": 54295, "name": "Compound_54295", "mw": 384.07 }, { "smiles": "CCCCCCCCCCCCSC[N+](CCCCCC)(CCO)CCO.[Cl-]", "cid": 54297, "name": "Compound_54297", "mw": 440.18 }, { "smiles": "CCCCCCCCCCCC[N+](CCO)(CCO)CSCCCCCCCC.[Cl-]", "cid": 54299, "name": "Compound_54299", "mw": 468.23 }, { "smiles": "CCCCCCCCCCCC[N+](CCO)(CCO)CSCCCCCCCCCC.[Cl-]", "cid": 54301, "name": "Compound_54301", "mw": 496.29 }, { "smiles": "C1CCC2=C(C1)C=CC=C2C(=O)C[NH+]3C=CN=C3.[Cl-]", "cid": 54303, "name": "Compound_54303", "mw": 276.77 }, { "smiles": "C1CCC2=C(C1)C=CC=C2C(=O)CN3C=CN=C3", "cid": 54304, "name": "Compound_54304", "mw": 240.31 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2Cl)C(=O)C[NH+]3C=CN=C3.[Cl-]", "cid": 54305, "name": "Compound_54305", "mw": 307.18 }, { "smiles": "C1=CC=C2C(=C1)C(=CC=C2Cl)C(=O)CN3C=CN=C3", "cid": 54306, "name": "Compound_54306", "mw": 270.72 }, { "smiles": "CC(C)(C)[NH2+]CC(=O)C1=CNC2=CC=CC=C21.[Cl-]", "cid": 54307, "name": "Compound_54307", "mw": 266.77 }, { "smiles": "CC(C)(C)NCC(=O)C1=CNC2=CC=CC=C21", "cid": 54308, "name": "Compound_54308", "mw": 230.31 }, { "smiles": "COC1=C(C=C2C(=C1)CCN=C2NN)OC", "cid": 54311, "name": "Compound_54311", "mw": 221.26 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=CC6=C([C@H]7[C@H](O7)[C@@H]([C@H]6O)O)C(=C54)C=C3", "cid": 54312, "name": "Compound_54312", "mw": 352.39 }, { "smiles": "CC#CCC(C)[C@@H](C=CC1[C@@H](C[C@H]2[C@@H]1CC(=CCCCC(=O)O)C2)O)O", "cid": 54313, "name": "Compound_54313", "mw": 360.49 }, { "smiles": "COC1=CC=C(C=C1)C=NC2=CC=C(C=C2)N3CCN(CC3)C4=CC=CC=C4", "cid": 54314, "name": "Compound_54314", "mw": 371.48 }, { "smiles": "COC1=CC=CC=C1C=NC2=CC=C(C=C2)N3CCN(CC3)C4=CC=CC=C4", "cid": 54315, "name": "Compound_54315", "mw": 371.48 }, { "smiles": "C1CN(CCN1C2=CC=CC=C2)C3=CC=C(C=C3)N=CC4=CC=C(C=C4)OCC5=CC=CC=C5", "cid": 54316, "name": "Compound_54316", "mw": 447.58 }, { "smiles": "CC1=CC=CC=C1N2CCN(CC2)C3=CC=C(C=C3)N=CC4=CC=C(C=C4)OC", "cid": 54317, "name": "Compound_54317", "mw": 385.51 }, { "smiles": "CC1=CC=CC=C1N2CCN(CC2)C3=CC=C(C=C3)N=CC4=CC=CC=C4OC", "cid": 54318, "name": "Compound_54318", "mw": 385.51 }, { "smiles": "CC1=CC=CC=C1N2CCN(CC2)C3=CC=C(C=C3)N=CC4=CC(=C(C=C4[N+](=O)[O-])OC)OC", "cid": 54319, "name": "Compound_54319", "mw": 460.53 }, { "smiles": "CC1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)N=CC4=CC=CC=C4OC", "cid": 54320, "name": "Compound_54320", "mw": 385.51 }, { "smiles": "CC1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)N=CC4=CC(=CC(=C4)Cl)Cl", "cid": 54321, "name": "Compound_54321", "mw": 424.38 }, { "smiles": "CC1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)N=CC4=CC(=C(C=C4[N+](=O)[O-])OC)OC", "cid": 54322, "name": "Compound_54322", "mw": 460.53 }, { "smiles": "CN(C)CCNC(=O)C1=C(C2=CC=CC=C2C(=N1)OC)C3=CC=CC=C3", "cid": 54323, "name": "Compound_54323", "mw": 349.43 }, { "smiles": "CCN(CC)CCCNC(=O)C1=C(C2=CC=CC=C2C(=O)N1C)C3=CC=CC=C3", "cid": 54324, "name": "Compound_54324", "mw": 391.52 }, { "smiles": "CCCCCCCCCCCC[NH3+].C(C(=O)[O-])Cl", "cid": 54325, "name": "Compound_54325", "mw": 279.85 }, { "smiles": "CCCCCCCCCCCCCCN.C(C(=O)O)Cl", "cid": 54326, "name": "Compound_54326", "mw": 307.91 }, { "smiles": "C1CN1C(=O)COC2=CC=C(C=C2)[N+](=O)[O-]", "cid": 54327, "name": "Compound_54327", "mw": 222.2 }, { "smiles": "CC1=CC=C(C=C1)OCC(=O)N2CC2", "cid": 54328, "name": "Compound_54328", "mw": 191.23 }, { "smiles": "C1CN1C(=O)COC2=CC=CC3=CC=CC=C32", "cid": 54329, "name": "Compound_54329", "mw": 227.26 }, { "smiles": "CC1=CC(=CC=C1)OCC(=O)N2CC2", "cid": 54330, "name": "Compound_54330", "mw": 191.23 }, { "smiles": "C[C@H]1[C@H](O1)P(=O)(O)[O-].C(C(CO)(CO)[NH3+])O", "cid": 54331, "name": "Compound_54331", "mw": 259.19 }, { "smiles": "C1=CC=C(C=C1)C[NH2+]CC(C2=CC(=CC=C2)O)O.[Cl-]", "cid": 54332, "name": "Compound_54332", "mw": 279.77 }, { "smiles": "C1=CC=C(C=C1)CNCC(C2=CC(=CC=C2)O)O", "cid": 54333, "name": "Compound_54333", "mw": 243.31 }, { "smiles": "CN(C)CC(C1=CC=C(C=C1)N)O", "cid": 54334, "name": "Compound_54334", "mw": 180.25 }, { "smiles": "CC(C)NCC(COC1=C(C=C(C=C1)Br)C(=O)C)O", "cid": 54335, "name": "Compound_54335", "mw": 330.22 }, { "smiles": "CC(=O)C1=C(C=CC(=C1)Br)OCCN2CCCC2", "cid": 54336, "name": "Compound_54336", "mw": 312.21 }, { "smiles": "C1=CC(=C(C2=C1C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl", "cid": 54337, "name": "Compound_54337", "mw": 374.86 }, { "smiles": "CP(=O)(NC#SN)NS#CN", "cid": 54338, "name": "Compound_54338", "mw": 212.24 }, { "smiles": "C1=CC=C(C=C1)CCNC2=NC(=CS2)C3=CC=CC=C3", "cid": 54339, "name": "Compound_54339", "mw": 280.4 }, { "smiles": "CC(C1=CC=C(C=C1)N(C)N=O)O", "cid": 54341, "name": "Compound_54341", "mw": 180.21 }, { "smiles": "CC1=C2C3=C(C=CC=C3C(=O)OC2=O)C=C1", "cid": 54342, "name": "Compound_54342", "mw": 212.2 }, { "smiles": "C1=CC(=CC=C1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CC(=O)O", "cid": 54343, "name": "Compound_54343", "mw": 353.83 }, { "smiles": "CCCCCCCCCCCCCC(=O)ON(C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)I)C(=O)C", "cid": 54345, "name": "Compound_54345", "mw": 575.53 }, { "smiles": "C1=CC(=CC=C1C2(C(O2)Cl)C3=CC=C(C=C3)Cl)Cl", "cid": 54346, "name": "Compound_54346", "mw": 299.58 }, { "smiles": "CCOC(=O)CC(CN)C1=CC=CC=C1", "cid": 54347, "name": "Compound_54347", "mw": 207.27 }, { "smiles": "CC[N+](CC)(CC(=O)N)CC(=O)NC1=C(C=C(C=C1C)C)C.[Cl-]", "cid": 54348, "name": "Compound_54348", "mw": 341.88 }, { "smiles": "CCN(CC)C(=O)C[N+](CC)(CC)CC(=O)NC1=C(C=C(C=C1C)C)C.[Cl-]", "cid": 54350, "name": "Compound_54350", "mw": 397.99 }, { "smiles": "CC[N+](CC)(CC(=O)NC1=C(C=C(C=C1C)C)C)CC(=O)NC2=C(C=C(C=C2C)C)C.[Cl-]", "cid": 54352, "name": "Compound_54352", "mw": 460.06 }, { "smiles": "CC[N+](CC)(CC(=O)NC1=CC=CC=C1OC)CC(=O)NC2=C(C=C(C=C2C)C)C.[Cl-]", "cid": 54354, "name": "Compound_54354", "mw": 448.01 }, { "smiles": "CC1=C2C3=CC=CC=C3C(=O)C2=CC=C1", "cid": 54356, "name": "Compound_54356", "mw": 194.23 }, { "smiles": "C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)Br)C(=O)C2=O", "cid": 54357, "name": "Compound_54357", "mw": 316.15 }, { "smiles": "C1=C(C=C(C(=C1O)O)Cl)C(=O)O", "cid": 54358, "name": "Compound_54358", "mw": 188.57 }, { "smiles": "C1CCC(C1)CN2CCC3=C(CC2)C4=C(C=CC(=C4)C#N)OC5=CC=CC=C35", "cid": 54359, "name": "Compound_54359", "mw": 370.5 }, { "smiles": "CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl.Cl", "cid": 54360, "name": "Compound_54360", "mw": 418.37 }, { "smiles": "CC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC(=O)C)OC(=O)C)OC(=O)C", "cid": 54361, "name": "Compound_54361", "mw": 720.81 }, { "smiles": "C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O", "cid": 54362, "name": "Compound_54362", "mw": 453.46 }, { "smiles": "CCCCC(C)(C)C(C=CC1C(CC(C1CC=CCCCC(=O)O)Cl)O)O", "cid": 54363, "name": "Compound_54363", "mw": 400.99 }, { "smiles": "C1CCC(CC1)NCCCCN", "cid": 54364, "name": "Compound_54364", "mw": 170.3 }, { "smiles": "CC(=O)OCCCCN(CCC(=O)OC)N=O", "cid": 54365, "name": "Compound_54365", "mw": 246.26 }, { "smiles": "CC1=C2C(=NC(=NC2=NC=C1CC3=C(C=CC(=C3)OC)OC)N)N.C(CS(=O)(=O)O)O", "cid": 54368, "name": "Compound_54368", "mw": 451.51 }, { "smiles": "CC1=C2C(=NC(=NC2=NC=C1CC3=C(C=CC(=C3)OC)OC)N)N", "cid": 54369, "name": "Compound_54369", "mw": 325.37 }, { "smiles": "CCOC(=O)CNC(=O)CSP(=O)(C)OCC", "cid": 54371, "name": "Compound_54371", "mw": 283.29 }, { "smiles": "C(C(Cl)(Cl)Br)(Cl)(Cl)Cl", "cid": 54372, "name": "Compound_54372", "mw": 281.19 }, { "smiles": "C[C@H]([C@@H](CO)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)O.CC(=O)O.CC(=O)O", "cid": 54373, "name": "Compound_54373", "mw": 1139.36 }, { "smiles": "C[C@H]([C@@H](CO)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)O", "cid": 54374, "name": "Compound_54374", "mw": 1019.26 }, { "smiles": "CN[C@@H]1CC[C@@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl", "cid": 54375, "name": "Compound_54375", "mw": 306.24 }, { "smiles": "CNC1=C2C(=NC3=CC=CC=C31)C4=CC=CC=C4C2=O", "cid": 54376, "name": "Compound_54376", "mw": 260.3 }, { "smiles": "C1CCC(C2CC2C1)[NH3+].[Cl-]", "cid": 54377, "name": "Compound_54377", "mw": 161.68 }, { "smiles": "C1CCC(C2CC2C1)N", "cid": 54378, "name": "Compound_54378", "mw": 125.22 }, { "smiles": "CC[NH2+]C1CCC2C1C2.C(=O)(C(=O)[O-])O", "cid": 54379, "name": "Compound_54379", "mw": 215.25 }, { "smiles": "CCNC1CCC2C1C2", "cid": 54380, "name": "Compound_54380", "mw": 125.21 }, { "smiles": "C1C2C1CC(C2)NC3=CC=CC=C3C(=O)O", "cid": 54381, "name": "Compound_54381", "mw": 217.27 }, { "smiles": "CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F", "cid": 54382, "name": "Compound_54382", "mw": 418.74 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=NC4=C1C5=CC=CC=C5C=C4", "cid": 54383, "name": "Compound_54383", "mw": 293.37 }, { "smiles": "C[C@@H]1CN(CC[C@@]1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F.Cl", "cid": 54384, "name": "Compound_54384", "mw": 456.99 }, { "smiles": "C[C@@H]1CN(CC[C@@]1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F", "cid": 54385, "name": "Compound_54385", "mw": 420.53 }, { "smiles": "C1CC=CC2C(C1)C2[NH3+].C(CC(=O)[O-])C(=O)O", "cid": 54386, "name": "Compound_54386", "mw": 241.29 }, { "smiles": "C1CC=CC2C(C1)C2N", "cid": 54387, "name": "Compound_54387", "mw": 123.2 }, { "smiles": "C1CCC2CC2C(CC1)[NH3+].[Cl-]", "cid": 54388, "name": "Compound_54388", "mw": 175.7 }, { "smiles": "C1CCC2CC2C(CC1)N", "cid": 54389, "name": "Compound_54389", "mw": 139.24 }, { "smiles": "CN(C)CCNC(=O)CCN(C1=CC(=CC=C1)Cl)C(=O)C2=CC=CC=C2", "cid": 54390, "name": "Compound_54390", "mw": 373.88 }, { "smiles": "CCOC1=CC=C(C=C1)N(CCC(=O)NCCN(C)C)C(=O)C2=CC=CC=C2", "cid": 54392, "name": "Compound_54392", "mw": 383.49 }, { "smiles": "CCN(CC)CCNC(=O)CCN(C1=CC(=CC=C1)Cl)C(=O)C2=CC=CC=C2", "cid": 54393, "name": "Compound_54393", "mw": 401.94 }, { "smiles": "CN(C)CCNC(=O)CCN(C1=CC(=CC=C1)Cl)C(=O)C2=CC=C(C=C2)OC", "cid": 54395, "name": "Compound_54395", "mw": 403.91 }, { "smiles": "CCN(CC)CCNC(=O)CCN(C1=CC(=CC=C1)Cl)C(=O)C2=CC=C(C=C2)OC", "cid": 54397, "name": "Compound_54397", "mw": 431.96 }, { "smiles": "CCN(CC)CCNC(=O)C(C)N(C1=CC=C(C=C1)OCC)C(=O)C2=CC=CC=C2Cl", "cid": 54399, "name": "Compound_54399", "mw": 445.99 }, { "smiles": "CC[NH+](CC)CCOC(=O)CN(C1=CC=CC=C1)C(=O)C2=CC=CC=C2.[Cl-]", "cid": 54400, "name": "Compound_54400", "mw": 390.91 }, { "smiles": "CCN(CC)CCOC(=O)CN(C1=CC=CC=C1)C(=O)C2=CC=CC=C2", "cid": 54401, "name": "Compound_54401", "mw": 354.45 }, { "smiles": "CN(C)CCOC(=O)CCN(C1=CC(=CC=C1)Cl)C(=O)C2=CC=CC=C2", "cid": 54403, "name": "Compound_54403", "mw": 374.87 }, { "smiles": "CCN(CC)CCOC(=O)C(C)(C)N(C1=CC=C(C=C1)Cl)C(=O)C2=CC=CC=C2", "cid": 54404, "name": "Compound_54404", "mw": 416.95 }, { "smiles": "C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 54405, "name": "Compound_54405", "mw": 442.23 }, { "smiles": "CC(C)(C(=O)OCCN(C)C)N(C1=CC=C(C=C1)Cl)C(=O)C2=CC=CC=C2", "cid": 54407, "name": "Compound_54407", "mw": 388.9 }, { "smiles": "CCN(CC)CCNC1=CC=CC=C1C", "cid": 54408, "name": "Compound_54408", "mw": 206.33 }, { "smiles": "CCCNCC(COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3)O.C(=CC(=O)O)C(=O)O", "cid": 54409, "name": "Compound_54409", "mw": 469.49 }, { "smiles": "CCCNCC(COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3)O", "cid": 54410, "name": "Compound_54410", "mw": 353.42 }, { "smiles": "C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N.OS(=O)(=O)O", "cid": 54413, "name": "Compound_54413", "mw": 565.6 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C2C3=C(C=C(C=C3)O)C(C[NH+]2CC4=CC=CC=C4)O.[Cl-]", "cid": 54414, "name": "Compound_54414", "mw": 457.95 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C2C3=C(C=C(C=C3)O)C(CN2CC4=CC=CC=C4)O", "cid": 54415, "name": "Compound_54415", "mw": 421.49 }, { "smiles": "COC1=C(C=CC(=C1)C2C3=C(C=C(C=C3)O)C(C[NH2+]2)O)O.C(CCC(=O)[O-])CC(=O)O", "cid": 54416, "name": "Compound_54416", "mw": 433.46 }, { "smiles": "COC1=C(C=CC(=C1)C2C3=C(C=C(C=C3)O)C(CN2)O)O", "cid": 54417, "name": "Compound_54417", "mw": 287.31 }, { "smiles": "C1C(C2=C(C[NH+]1CC3=CC=CC=C3)C=CC(=C2)O)O.[Cl-]", "cid": 54418, "name": "Compound_54418", "mw": 291.78 }, { "smiles": "C1C(C2=C(CN1CC3=CC=CC=C3)C=CC(=C2)O)O", "cid": 54419, "name": "Compound_54419", "mw": 255.32 }, { "smiles": "C1COCCN1CCOC2=CC=C(C=C2)N3C(=O)C4=CC=CC=C4C3=O", "cid": 54420, "name": "Compound_54420", "mw": 352.39 }, { "smiles": "C1COCCN1CCCOC2=CC=C(C=C2)N3C(=O)C4=CC=CC=C4C3=O", "cid": 54421, "name": "Compound_54421", "mw": 366.42 }, { "smiles": "CN1C=CC=C1C=C(C#N)C#N", "cid": 54422, "name": "Compound_54422", "mw": 157.18 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CCCSC4=CC=CC=C4)O.Cl", "cid": 54423, "name": "Compound_54423", "mw": 509.08 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CCCSC4=CC=CC=C4)O", "cid": 54424, "name": "Compound_54424", "mw": 472.62 }, { "smiles": "C1=CSC(=C1)C=NNC(=O)C2=CC=NC=C2", "cid": 54425, "name": "Compound_54425", "mw": 231.28 }, { "smiles": "C1=CC=C(C=C1)C2=NN(C=N2)C(=O)C3=CC=CC=C3", "cid": 54426, "name": "Compound_54426", "mw": 249.27 }, { "smiles": "C1=CC=C(C=C1)C2=NN(C=N2)CC(=O)C3=CC=CC=C3", "cid": 54427, "name": "Compound_54427", "mw": 263.3 }, { "smiles": "CCCCOC(=O)NC1=CC=CC=C1OCC(C[NH2+]C(C)C)O.[Cl-]", "cid": 54428, "name": "Compound_54428", "mw": 360.88 }, { "smiles": "CCCCOC(=O)NC1=CC=CC=C1OCC(CNC(C)C)O", "cid": 54429, "name": "Compound_54429", "mw": 324.42 }, { "smiles": "CCCCOC(=O)NC1=CC=CC=C1OCC(C[NH2+]C(C)(C)C)O.[Cl-]", "cid": 54430, "name": "Compound_54430", "mw": 374.91 }, { "smiles": "CCCCOC(=O)NC1=CC=CC=C1OCC(CNC(C)(C)C)O", "cid": 54431, "name": "Compound_54431", "mw": 338.45 }, { "smiles": "CCCCOC(=O)NC1=CC(=CC=C1)OCC(C[NH2+]C(C)C)O.[Cl-]", "cid": 54432, "name": "Compound_54432", "mw": 360.88 }, { "smiles": "CCCCOC(=O)NC1=CC(=CC=C1)OCC(CNC(C)C)O", "cid": 54433, "name": "Compound_54433", "mw": 324.42 }, { "smiles": "CCCCOC(=O)NC1=CC(=CC=C1)OCC(C[NH2+]C(C)(C)C)O.[Cl-]", "cid": 54434, "name": "Compound_54434", "mw": 374.91 }, { "smiles": "CCCCOC(=O)NC1=CC(=CC=C1)OCC(CNC(C)(C)C)O", "cid": 54435, "name": "Compound_54435", "mw": 338.45 }, { "smiles": "CCCCOC(=O)NC1=CC=C(C=C1)OCC(C[NH2+]C(C)C)O.[Cl-]", "cid": 54436, "name": "Compound_54436", "mw": 360.88 }, { "smiles": "CCCCOC(=O)NC1=CC=C(C=C1)OCC(CNC(C)C)O", "cid": 54437, "name": "Compound_54437", "mw": 324.42 }, { "smiles": "CCCCOC(=O)NC1=CC=C(C=C1)OCC(C[NH2+]C(C)(C)C)O.[Cl-]", "cid": 54438, "name": "Compound_54438", "mw": 374.91 }, { "smiles": "CCCCOC(=O)NC1=CC=C(C=C1)OCC(CNC(C)(C)C)O", "cid": 54439, "name": "Compound_54439", "mw": 338.45 }, { "smiles": "CCN(CC)CCN(C1=CC=CC=C1C)C(=O)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 54441, "name": "Compound_54441", "mw": 400.52 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C2=C(C(=C1O)OC)OC=C2)OC.[Cl-]", "cid": 54442, "name": "Compound_54442", "mw": 373.83 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C2=C(C(=C1O)OC)OC=C2)OC", "cid": 54443, "name": "Compound_54443", "mw": 337.37 }, { "smiles": "CC1(C2CC3=C(C1(CCN2)O)C=C(C=C3)O)C", "cid": 54444, "name": "Compound_54444", "mw": 233.31 }, { "smiles": "C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O", "cid": 54445, "name": "Compound_54445", "mw": 189.21 }, { "smiles": "C1=CC(=CC=C1C=C2C(=O)N(C(=O)N2)CC(=O)O)Cl", "cid": 54450, "name": "Compound_54450", "mw": 280.67 }, { "smiles": "CC1=CC=C(C=C1)NC(C(=O)C2=CC=CC=C2)NC3=CC=C(C=C3)C", "cid": 54453, "name": "Compound_54453", "mw": 330.43 }, { "smiles": "CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C", "cid": 54454, "name": "Compound_54454", "mw": 418.57 }, { "smiles": "CC1C2=CC(=C(C=C2CC[NH2+]1)O)O.[Cl-]", "cid": 54455, "name": "Compound_54455", "mw": 215.68 }, { "smiles": "CC1C2=CC(=C(C=C2CCN1)O)O", "cid": 54456, "name": "Compound_54456", "mw": 179.22 }, { "smiles": "CCCC[NH+]1CCC(=CC1)C2=CNC3=C2C=C(C=C3)Cl.[Cl-]", "cid": 54457, "name": "Compound_54457", "mw": 325.28 }, { "smiles": "CCCCN1CCC(=CC1)C2=CNC3=C2C=C(C=C3)Cl", "cid": 54458, "name": "Compound_54458", "mw": 288.82 }, { "smiles": "C1CN=C(N1)C2COC3=CC=CC=C3O2", "cid": 54459, "name": "Compound_54459", "mw": 204.23 }, { "smiles": "CN(C(=O)OCCOC(=O)N(C)N=O)N=O", "cid": 54460, "name": "Compound_54460", "mw": 234.17 }, { "smiles": "C1C(=O)N(C(=O)N1N=CC2=CC=C(O2)C3=CC(=C(C=C3)Cl)Cl)C(=O)CCN", "cid": 54462, "name": "Compound_54462", "mw": 409.23 }, { "smiles": "C1C(=O)N(C(=O)N1N=CC2=CC=C(O2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)CC[NH3+].[Cl-]", "cid": 54465, "name": "Compound_54465", "mw": 479.24 }, { "smiles": "C1C(=O)N(C(=O)N1N=CC2=CC=C(O2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)CCN", "cid": 54466, "name": "Compound_54466", "mw": 442.78 }, { "smiles": "CCCCNC(=O)C[NH2+]C1=C2C=CC(=CC2=NC=C1)Cl.[Cl-]", "cid": 54467, "name": "Compound_54467", "mw": 328.24 }, { "smiles": "CCCCNC(=O)CNC1=C2C=CC(=CC2=NC=C1)Cl", "cid": 54468, "name": "Compound_54468", "mw": 291.78 }, { "smiles": "CC(C)(C)NC(=O)C[NH2+]C1=C2C=CC(=CC2=NC=C1)Cl.[Cl-]", "cid": 54469, "name": "Compound_54469", "mw": 328.24 }, { "smiles": "CC(C)(C)NC(=O)CNC1=C2C=CC(=CC2=NC=C1)Cl", "cid": 54470, "name": "Compound_54470", "mw": 291.78 }, { "smiles": "CCCCN=C(C1=CC=CC=C1Cl)C2=C(C=CC(=C2)Cl)O", "cid": 54471, "name": "Compound_54471", "mw": 322.23 }, { "smiles": "C1=CC=C(C=C1)C2(C(=O)NC(=O)NC2=O)CC(CI)O", "cid": 54472, "name": "Compound_54472", "mw": 388.16 }, { "smiles": "CC(C)(C#C)NC(=O)C1=CC=C(C=C1)Br", "cid": 54473, "name": "Compound_54473", "mw": 266.14 }, { "smiles": "CC(C)(C#C)NC(=O)C1=CC=C(C=C1)F", "cid": 54474, "name": "Compound_54474", "mw": 205.23 }, { "smiles": "CC(C)C1=CC=C(C=C1)C(=O)NC(C)(C)C#C", "cid": 54475, "name": "Compound_54475", "mw": 229.32 }, { "smiles": "C1C(=CC2=CC=CC=C2O1)C(=O)NC3=CC=NC=C3", "cid": 54476, "name": "Compound_54476", "mw": 252.27 }, { "smiles": "CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OC)Br)OC", "cid": 54477, "name": "Compound_54477", "mw": 371.28 }, { "smiles": "CC1=C2C=CC3=C(C2=C(C4=C1C=C(C=C4)OC(=O)C)C)C=CC(=C3)OC(=O)C", "cid": 54478, "name": "Compound_54478", "mw": 372.42 }, { "smiles": "CC1=C2C(=CC3=C1C=CC(=C3)O)C=CC4=C2C=CC(=C4)O", "cid": 54479, "name": "Compound_54479", "mw": 274.32 }, { "smiles": "CC1=C2C=C(C=CC2=CC3=C1C=CC4=C3C=CC(=C4)O)O", "cid": 54480, "name": "Compound_54480", "mw": 274.32 }, { "smiles": "COCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCC2.C(=O)(C(=O)[O-])O", "cid": 54481, "name": "Compound_54481", "mw": 368.39 }, { "smiles": "COCC1=CC=CC=C1NC(=O)OCCN2CCCC2", "cid": 54482, "name": "Compound_54482", "mw": 278.35 }, { "smiles": "CCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCC2.C(=O)(C(=O)[O-])O", "cid": 54483, "name": "Compound_54483", "mw": 382.41 }, { "smiles": "CCOCC1=CC=CC=C1NC(=O)OCCN2CCCC2", "cid": 54484, "name": "Compound_54484", "mw": 292.38 }, { "smiles": "CCCCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCC2.[Cl-]", "cid": 54485, "name": "Compound_54485", "mw": 356.89 }, { "smiles": "CCCCOCC1=CC=CC=C1NC(=O)OCCN2CCCC2", "cid": 54486, "name": "Compound_54486", "mw": 320.43 }, { "smiles": "CCCCCCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCC2.C(=O)(C(=O)[O-])O", "cid": 54487, "name": "Compound_54487", "mw": 438.52 }, { "smiles": "CCCCCCOCC1=CC=CC=C1NC(=O)OCCN2CCCC2", "cid": 54488, "name": "Compound_54488", "mw": 348.49 }, { "smiles": "CCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCC2.[Cl-]", "cid": 54489, "name": "Compound_54489", "mw": 328.84 }, { "smiles": "CCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCC2", "cid": 54490, "name": "Compound_54490", "mw": 292.38 }, { "smiles": "CCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCC2.[Cl-]", "cid": 54491, "name": "Compound_54491", "mw": 342.87 }, { "smiles": "CCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCC2", "cid": 54492, "name": "Compound_54492", "mw": 306.41 }, { "smiles": "CCCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCC2.[Cl-]", "cid": 54493, "name": "Compound_54493", "mw": 356.89 }, { "smiles": "CCCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCC2", "cid": 54494, "name": "Compound_54494", "mw": 320.43 }, { "smiles": "CCCCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCC2.[Cl-]", "cid": 54495, "name": "Compound_54495", "mw": 370.92 }, { "smiles": "CCCCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCC2", "cid": 54496, "name": "Compound_54496", "mw": 334.46 }, { "smiles": "CCCCCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCC2.[Cl-]", "cid": 54497, "name": "Compound_54497", "mw": 384.95 }, { "smiles": "CCCCCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCC2", "cid": 54498, "name": "Compound_54498", "mw": 348.49 }, { "smiles": "COCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.C(=O)(C(=O)[O-])O", "cid": 54499, "name": "Compound_54499", "mw": 382.41 }, { "smiles": "COCC1=CC=CC=C1NC(=O)OCCN2CCCCC2", "cid": 54500, "name": "Compound_54500", "mw": 292.38 }, { "smiles": "CCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.C(=O)(C(=O)[O-])O", "cid": 54501, "name": "Compound_54501", "mw": 396.44 }, { "smiles": "CCOCC1=CC=CC=C1NC(=O)OCCN2CCCCC2", "cid": 54502, "name": "Compound_54502", "mw": 306.41 }, { "smiles": "CCCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.C(=O)(C(=O)[O-])O", "cid": 54503, "name": "Compound_54503", "mw": 410.47 }, { "smiles": "CCCOCC1=CC=CC=C1NC(=O)OCCN2CCCCC2", "cid": 54504, "name": "Compound_54504", "mw": 320.43 }, { "smiles": "CCCCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 54505, "name": "Compound_54505", "mw": 370.92 }, { "smiles": "CCCCOCC1=CC=CC=C1NC(=O)OCCN2CCCCC2", "cid": 54506, "name": "Compound_54506", "mw": 334.46 }, { "smiles": "CCCCCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 54507, "name": "Compound_54507", "mw": 384.95 }, { "smiles": "CCCCCOCC1=CC=CC=C1NC(=O)OCCN2CCCCC2", "cid": 54508, "name": "Compound_54508", "mw": 348.49 }, { "smiles": "CCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 54509, "name": "Compound_54509", "mw": 342.87 }, { "smiles": "CCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCCC2", "cid": 54510, "name": "Compound_54510", "mw": 306.41 }, { "smiles": "CCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 54511, "name": "Compound_54511", "mw": 356.89 }, { "smiles": "CCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCCC2", "cid": 54512, "name": "Compound_54512", "mw": 320.43 }, { "smiles": "CCCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 54513, "name": "Compound_54513", "mw": 370.92 }, { "smiles": "CCCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCCC2", "cid": 54514, "name": "Compound_54514", "mw": 334.46 }, { "smiles": "CCCCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 54515, "name": "Compound_54515", "mw": 384.95 }, { "smiles": "CCCCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCCC2", "cid": 54516, "name": "Compound_54516", "mw": 348.49 }, { "smiles": "CCCCCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 54517, "name": "Compound_54517", "mw": 398.98 }, { "smiles": "CCCCCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCCC2", "cid": 54518, "name": "Compound_54518", "mw": 362.51 }, { "smiles": "COCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 54519, "name": "Compound_54519", "mw": 342.87 }, { "smiles": "COCC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", "cid": 54520, "name": "Compound_54520", "mw": 306.41 }, { "smiles": "CCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.C(=O)(C(=O)[O-])O", "cid": 54521, "name": "Compound_54521", "mw": 410.47 }, { "smiles": "CCOCC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", "cid": 54522, "name": "Compound_54522", "mw": 320.43 }, { "smiles": "CCCCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 54523, "name": "Compound_54523", "mw": 384.95 }, { "smiles": "CCCCOCC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", "cid": 54524, "name": "Compound_54524", "mw": 348.49 }, { "smiles": "CCCCCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 54525, "name": "Compound_54525", "mw": 398.98 }, { "smiles": "CCCCCOCC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", "cid": 54526, "name": "Compound_54526", "mw": 362.51 }, { "smiles": "CCCCCCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 54527, "name": "Compound_54527", "mw": 413.0 }, { "smiles": "CCCCCCOCC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", "cid": 54528, "name": "Compound_54528", "mw": 376.54 }, { "smiles": "CCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 54529, "name": "Compound_54529", "mw": 356.89 }, { "smiles": "CCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCCCC2", "cid": 54530, "name": "Compound_54530", "mw": 320.43 }, { "smiles": "CCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 54531, "name": "Compound_54531", "mw": 370.92 }, { "smiles": "CCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCCCC2", "cid": 54532, "name": "Compound_54532", "mw": 334.46 }, { "smiles": "CCCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 54533, "name": "Compound_54533", "mw": 384.95 }, { "smiles": "CCCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCCCC2", "cid": 54534, "name": "Compound_54534", "mw": 348.49 }, { "smiles": "CCCCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 54535, "name": "Compound_54535", "mw": 398.98 }, { "smiles": "CCCCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCCCC2", "cid": 54536, "name": "Compound_54536", "mw": 362.51 }, { "smiles": "CCCCCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", "cid": 54537, "name": "Compound_54537", "mw": 413.0 }, { "smiles": "CCCCCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCCCC2", "cid": 54538, "name": "Compound_54538", "mw": 376.54 }, { "smiles": "CC1=CC(=C2C=CC3=C(C2=C1)C=C(C=C3)[N+](=O)[O-])C", "cid": 54539, "name": "Compound_54539", "mw": 251.28 }, { "smiles": "CC1=CC(=CC2=C1C=CC3=C2C=CC4=CC=CC=C43)[N+](=O)[O-]", "cid": 54540, "name": "Compound_54540", "mw": 287.32 }, { "smiles": "CCCCCCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", "cid": 54541, "name": "Compound_54541", "mw": 398.98 }, { "smiles": "CCCCCCOCC1=CC=CC=C1NC(=O)OCCN2CCCCC2", "cid": 54542, "name": "Compound_54542", "mw": 362.51 }, { "smiles": "CC1=CC(=CC2=CC3=CC=CC=C3C=C12)[N+](=O)[O-]", "cid": 54543, "name": "Compound_54543", "mw": 237.26 }, { "smiles": "CC1=CC(=CC2=C1C=CC3=CC=CC=C32)[N+](=O)[O-]", "cid": 54544, "name": "Compound_54544", "mw": 237.26 }, { "smiles": "CC1=CC(=C(C2=CC3=CC=CC=C3C=C12)C)[N+](=O)[O-]", "cid": 54545, "name": "Compound_54545", "mw": 251.28 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NCC2=NC(=CC=C2)CNC(=O)C3=CC(=C(C(=C3)OC)OC)OC", "cid": 54546, "name": "Compound_54546", "mw": 525.56 }, { "smiles": "COCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O", "cid": 54547, "name": "Compound_54547", "mw": 427.46 }, { "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](C(=NOCOCCOC)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O", "cid": 54548, "name": "Compound_54548", "mw": 837.06 }, { "smiles": "C1=CC2=C(C=C1Br)OC3=C(O2)C=C(C=C3Br)Br", "cid": 54549, "name": "Compound_54549", "mw": 420.88 }, { "smiles": "CCOCCOC(=O)C1=NC2=C(O1)C=CC(=C2)Cl", "cid": 54550, "name": "Compound_54550", "mw": 269.68 }, { "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C=CC2=O", "cid": 54551, "name": "Compound_54551", "mw": 203.15 }, { "smiles": "C[NH+]1CCC=C2C1C(C3=CC=CC=C23)O.[Cl-]", "cid": 54552, "name": "Compound_54552", "mw": 237.73 }, { "smiles": "CN1CCC=C2C1C(C3=CC=CC=C23)O", "cid": 54553, "name": "Compound_54553", "mw": 201.27 }, { "smiles": "C[NH+]1CCC=C2C1C(C3=CC=CC=C23)OC(=O)C4=CC=CC=C4.[Cl-]", "cid": 54554, "name": "Compound_54554", "mw": 341.84 }, { "smiles": "CN1CCC=C2C1C(C3=CC=CC=C23)OC(=O)C4=CC=CC=C4", "cid": 54555, "name": "Compound_54555", "mw": 305.38 }, { "smiles": "CC.CCCOCC1=CC=CC=C1NC(=O)OCC.C[NH+]1CCCC1.C(=O)(C(=O)[O-])O", "cid": 54556, "name": "Compound_54556", "mw": 442.55 }, { "smiles": "CCCOCC1=CC=CC=C1NC(=O)OCC", "cid": 54557, "name": "Compound_54557", "mw": 237.3 }, { "smiles": "C1=CC(=CC=C1CC2=C(N=C(NC2=O)N)O)C(=O)O", "cid": 54558, "name": "Compound_54558", "mw": 261.24 }, { "smiles": "CN(C(=O)ON1C(=O)CCC1=O)N=O", "cid": 54560, "name": "Compound_54560", "mw": 201.14 }, { "smiles": "C1CC(=O)N(C1=O)OC(=O)N(CCCl)N=O", "cid": 54561, "name": "Compound_54561", "mw": 249.61 }, { "smiles": "CCCN1CCC[C@H]2[C@H]1CC3=C(C2)NN=C3", "cid": 54562, "name": "Compound_54562", "mw": 219.33 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)OC2C[NH+]3CCC2CC3.[Cl-]", "cid": 54563, "name": "Compound_54563", "mw": 309.84 }, { "smiles": "CCC(C1=CC=CC=C1)C(=O)OC2CN3CCC2CC3", "cid": 54564, "name": "Compound_54564", "mw": 273.38 }, { "smiles": "C1CC2CC3CCCC4C3C5C2C(C1)CC(=O)C5C(=O)C4", "cid": 54565, "name": "Compound_54565", "mw": 286.42 }, { "smiles": "CCCC(=O)O.C(C[C@@H](C(=O)O)N)CN=C(N)N", "cid": 54566, "name": "Compound_54566", "mw": 262.31 }, { "smiles": "CN(C)CCCN1C=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 54567, "name": "Compound_54567", "mw": 305.43 }, { "smiles": "C[NH+](C)CCOC1=CC2=C(C3=CC=CC=C31)C4=CC=CC=C4C2=O.[Cl-]", "cid": 54568, "name": "Compound_54568", "mw": 353.85 }, { "smiles": "CN(C)CCOC1=CC2=C(C3=CC=CC=C31)C4=CC=CC=C4C2=O", "cid": 54569, "name": "Compound_54569", "mw": 317.39 }, { "smiles": "CC[NH+](CC)CCOC(=O)[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3.C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O", "cid": 54570, "name": "Compound_54570", "mw": 547.56 }, { "smiles": "CCN(CC)CCOC(=O)[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3", "cid": 54571, "name": "Compound_54571", "mw": 355.43 }, { "smiles": "CC[NH+](CC)CC[NH2+]C[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3.[Cl-].[Cl-]", "cid": 54572, "name": "Compound_54572", "mw": 413.39 }, { "smiles": "CCN(CC)CCNC[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3", "cid": 54573, "name": "Compound_54573", "mw": 340.47 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3[C@@H]5[C@@H](O5)[C@@H]([C@H]4O)O", "cid": 54576, "name": "Compound_54576", "mw": 278.31 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3[C@H]5[C@H](O5)[C@@H]([C@H]4O)O", "cid": 54577, "name": "Compound_54577", "mw": 278.31 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C(=O)C4=CC=CC5=C4C3=CC=C5", "cid": 54578, "name": "Compound_54578", "mw": 280.33 }, { "smiles": "C[C@@]1(CCC2C1(CCC3C2CC[C@]45C3(CC(=C([C@]4(O5)C)O)C#N)C)C)O", "cid": 54579, "name": "Compound_54579", "mw": 357.49 }, { "smiles": "CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3(C2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF", "cid": 54580, "name": "Compound_54580", "mw": 500.58 }, { "smiles": "CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3(C2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCCl", "cid": 54581, "name": "Compound_54581", "mw": 517.03 }, { "smiles": "C[Si]1(OCCN(CCO1)CCOC(=O)C2=CN=CC=C2)C", "cid": 54582, "name": "Compound_54582", "mw": 310.43 }, { "smiles": "C[Si]1(OCCN(CCO1)CCOC(=O)C2=CC=NC=C2)C", "cid": 54583, "name": "Compound_54583", "mw": 310.43 }, { "smiles": "C(CO)N(CC(=O)O)N=O", "cid": 54584, "name": "Compound_54584", "mw": 148.12 }, { "smiles": "C1=CC(=CC=C1C(=O)NCCC(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O", "cid": 54585, "name": "Compound_54585", "mw": 357.32 }, { "smiles": "CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O", "cid": 54586, "name": "Compound_54586", "mw": 467.49 }, { "smiles": "C[Si](C)(C)CCSCCN", "cid": 54587, "name": "Compound_54587", "mw": 177.39 }, { "smiles": "CCN(CC)CC1=C(C2=C(O1)C=CC(=C2)Cl)C3=CC=CC=C3", "cid": 54588, "name": "Compound_54588", "mw": 313.83 }, { "smiles": "CCN(CC)CC1=C(C2=C(O1)C=CC(=C2)Br)C3=CC=CC=C3", "cid": 54589, "name": "Compound_54589", "mw": 358.28 }, { "smiles": "C1CCC(CC1)OC(=O)N(CCCl)N=O", "cid": 54590, "name": "Compound_54590", "mw": 234.68 }, { "smiles": "CC1(CCCC1CC2=CC=CC=C2)NC=O", "cid": 54591, "name": "Compound_54591", "mw": 217.31 }, { "smiles": "CCCCN.CCCCN.C(=O)(C(=O)[O-])[O-].[Fe+2]", "cid": 54593, "name": "Compound_54593", "mw": 290.14 }, { "smiles": "CN.CN.C(=O)(C(=O)[O-])[O-].[Fe+2]", "cid": 54594, "name": "Compound_54594", "mw": 205.98 }, { "smiles": "C1CCNCC1.C1CCNCC1.C1CCNCC1.C1CCNCC1.C(=O)(C(=O)[O-])[O-].[Fe+2]", "cid": 54595, "name": "Compound_54595", "mw": 484.46 }, { "smiles": "COC1=CC=CC(=C1)N.COC1=CC=CC(=C1)N.C(=O)(C(=O)[O-])[O-].[Fe+2]", "cid": 54596, "name": "Compound_54596", "mw": 390.17 }, { "smiles": "C1=CC=C(C(=C1)N)N.C(=O)(C(=O)[O-])[O-].[Fe+2]", "cid": 54597, "name": "Compound_54597", "mw": 252.01 }, { "smiles": "C1=CSC(=C1)C(=O)C=CC2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl", "cid": 54598, "name": "Compound_54598", "mw": 357.21 }, { "smiles": "CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)C", "cid": 54599, "name": "Compound_54599", "mw": 432.56 }, { "smiles": "C[NH+](C)CCCC(C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)Cl.[Cl-]", "cid": 54600, "name": "Compound_54600", "mw": 367.32 }, { "smiles": "CN(C)CCCC(C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)Cl", "cid": 54601, "name": "Compound_54601", "mw": 330.86 }, { "smiles": "C[NH+](C)CCCC(C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 54602, "name": "Compound_54602", "mw": 347.89 }, { "smiles": "CN(C)CCCC(C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)N", "cid": 54603, "name": "Compound_54603", "mw": 311.43 }, { "smiles": "C[NH+](C)CCCC(C1=CC=CC=C1)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-].[Cl-]", "cid": 54604, "name": "Compound_54604", "mw": 377.87 }, { "smiles": "CN(C)CCCC(C1=CC=CC=C1)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]", "cid": 54605, "name": "Compound_54605", "mw": 341.41 }, { "smiles": "CC(=O)NC(CCCN(C)C)C1=CC=CC=C1.Cl", "cid": 54606, "name": "Compound_54606", "mw": 270.8 }, { "smiles": "CC(=O)NC(CCCN(C)C)C1=CC=CC=C1", "cid": 54607, "name": "Compound_54607", "mw": 234.34 }, { "smiles": "C1CCN(C1)C(=O)CC2=CC3=C(C=CC=N3)N=N2", "cid": 54608, "name": "Compound_54608", "mw": 242.28 }, { "smiles": "CCCNC(=O)CC1=NC2=CC=CC=C2N=N1", "cid": 54609, "name": "Compound_54609", "mw": 230.27 }, { "smiles": "CC1=C2C(=C(C3=CC=CC=C13)COS(=O)(=O)O)C=CC4=CC=CC=C42", "cid": 54611, "name": "Compound_54611", "mw": 352.41 }, { "smiles": "CC1C(OC(=O)O1)COC(=O)C2C(SC3[NH+]2C(=O)C3NC(=O)C(C4=CC=CC=C4)N)(C)C.[Cl-]", "cid": 54612, "name": "Compound_54612", "mw": 499.97 }, { "smiles": "CC1C(OC(=O)O1)COC(=O)C2C(SC3N2C(=O)C3NC(=O)C(C4=CC=CC=C4)N)(C)C", "cid": 54613, "name": "Compound_54613", "mw": 463.51 }, { "smiles": "CC1=C2C(=CC3=CC=CC=C13)C=CC4=C2C=C[C@H]([C@@H]4O)O", "cid": 54614, "name": "Compound_54614", "mw": 276.33 }, { "smiles": "C1=CN=CC=C1C(=O)NNN2C=NC3=NC(=O)NC(=O)C3=N2.O.O", "cid": 54615, "name": "Compound_54615", "mw": 336.27 }, { "smiles": "C1=CN=CC=C1C(=O)NNN2C=NC3=NC(=O)NC(=O)C3=N2", "cid": 54616, "name": "Compound_54616", "mw": 300.24 }, { "smiles": "CN1C2=C(C(=O)N(C1=O)C)N=NC(=N2)C(C#N)C#N", "cid": 54617, "name": "Compound_54617", "mw": 257.21 }, { "smiles": "CC[NH+]=C(C1=CC=CC=C1)NC2=CC=C(C=C2)OCC[NH+](C(C)C)C(C)C.[Br-].[Br-]", "cid": 54618, "name": "Compound_54618", "mw": 529.36 }, { "smiles": "CCN=C(C1=CC=CC=C1)NC2=CC=C(C=C2)OCCN(C(C)C)C(C)C", "cid": 54619, "name": "Compound_54619", "mw": 367.54 }, { "smiles": "CC(C)N(CCOC1=CC=C(C=C1)NC(=NCC=C)C2=CC=CC=C2)C(C)C", "cid": 54621, "name": "Compound_54621", "mw": 379.55 }, { "smiles": "CC(C)[NH+](CCOC1=CC=C(C=C1)NC(=[NH+]CC2=CC=CC=C2)C3=CC=CC=C3)C(C)C.[Cl-].[Cl-]", "cid": 54622, "name": "Compound_54622", "mw": 502.53 }, { "smiles": "CC(C)N(CCOC1=CC=C(C=C1)NC(=NCC2=CC=CC=C2)C3=CC=CC=C3)C(C)C", "cid": 54623, "name": "Compound_54623", "mw": 429.61 }, { "smiles": "CC(C)[NH+](CCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=CC=C3)C(C)C.[Br-].[Br-]", "cid": 54624, "name": "Compound_54624", "mw": 577.41 }, { "smiles": "CC(C)N(CCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=CC=C3)C(C)C", "cid": 54625, "name": "Compound_54625", "mw": 415.58 }, { "smiles": "CC(C)[NH+](CCSC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=CC=C3)C(C)C.[Br-].[Br-]", "cid": 54626, "name": "Compound_54626", "mw": 593.47 }, { "smiles": "CC(C)N(CCSC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=CC=C3)C(C)C", "cid": 54627, "name": "Compound_54627", "mw": 431.65 }, { "smiles": "CC(C)[NH+](CCOC1=CC=CC(=C1)NC(=[NH+]C2=CC=CC=C2)C3=CC=CC=C3)C(C)C.[Cl-].[Cl-]", "cid": 54628, "name": "Compound_54628", "mw": 488.5 }, { "smiles": "CC(C)N(CCOC1=CC=CC(=C1)NC(=NC2=CC=CC=C2)C3=CC=CC=C3)C(C)C", "cid": 54629, "name": "Compound_54629", "mw": 415.58 }, { "smiles": "CC(C)[NH+](CCOC1=CC=CC=C1[NH+]=C(C2=CC=CC=C2)NC3=CC=CC=C3)C(C)C.[Cl-].[Cl-]", "cid": 54630, "name": "Compound_54630", "mw": 488.5 }, { "smiles": "CC(C)N(CCOC1=CC=CC=C1N=C(C2=CC=CC=C2)NC3=CC=CC=C3)C(C)C", "cid": 54631, "name": "Compound_54631", "mw": 415.58 }, { "smiles": "CC(C)[NH+](CCCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=CC=C3)C(C)C.[Br-].[Br-]", "cid": 54632, "name": "Compound_54632", "mw": 591.43 }, { "smiles": "CC(C)N(CCCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=CC=C3)C(C)C", "cid": 54633, "name": "Compound_54633", "mw": 429.61 }, { "smiles": "C[NH+](C)CCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=CC=C3.[Br-].[Br-]", "cid": 54634, "name": "Compound_54634", "mw": 521.3 }, { "smiles": "CN(C)CCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=CC=C3", "cid": 54635, "name": "Compound_54635", "mw": 359.47 }, { "smiles": "CCCC[NH+](CCCC)CCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=CC=C3.[Cl-].[Cl-]", "cid": 54636, "name": "Compound_54636", "mw": 516.56 }, { "smiles": "CCCCN(CCCC)CCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=CC=C3", "cid": 54637, "name": "Compound_54637", "mw": 443.64 }, { "smiles": "CCCC[NH+](CCCC)CCCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=CC=C3.[Cl-].[Cl-]", "cid": 54638, "name": "Compound_54638", "mw": 530.58 }, { "smiles": "CCCCN(CCCC)CCCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=CC=C3", "cid": 54639, "name": "Compound_54639", "mw": 457.66 }, { "smiles": "C[NH+](CCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=CC=C3)CC4=CC=CC=C4.[Br-].[Br-]", "cid": 54640, "name": "Compound_54640", "mw": 597.4 }, { "smiles": "CN(CCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=CC=C3)CC4=CC=CC=C4", "cid": 54641, "name": "Compound_54641", "mw": 435.57 }, { "smiles": "C1COCC[NH+]1CCOC2=CC=C(C=C2)[NH+]=C(C3=CC=CC=C3)NC4=CC=CC=C4.[Br-].[Br-]", "cid": 54642, "name": "Compound_54642", "mw": 563.33 }, { "smiles": "C1COCCN1CCOC2=CC=C(C=C2)N=C(C3=CC=CC=C3)NC4=CC=CC=C4", "cid": 54643, "name": "Compound_54643", "mw": 401.51 }, { "smiles": "C1CC[NH+](CC1)CCOC2=CC=C(C=C2)[NH+]=C(C3=CC=CC=C3)NC4=CC=CC=C4.[Br-].[Br-]", "cid": 54644, "name": "Compound_54644", "mw": 561.36 }, { "smiles": "C1CCN(CC1)CCOC2=CC=C(C=C2)N=C(C3=CC=CC=C3)NC4=CC=CC=C4", "cid": 54645, "name": "Compound_54645", "mw": 399.54 }, { "smiles": "CC(C)[NH+](CCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=C(C=C3)OC)C(C)C.[Cl-].[Cl-]", "cid": 54646, "name": "Compound_54646", "mw": 518.53 }, { "smiles": "CC(C)N(CCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=C(C=C3)OC)C(C)C", "cid": 54647, "name": "Compound_54647", "mw": 445.61 }, { "smiles": "CC(C)[NH+](CCCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=C(C=C3)OC)C(C)C.[Cl-].[Cl-]", "cid": 54648, "name": "Compound_54648", "mw": 532.56 }, { "smiles": "CC(C)N(CCCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=C(C=C3)OC)C(C)C", "cid": 54649, "name": "Compound_54649", "mw": 459.63 }, { "smiles": "CC(C)[NH+](CCOC1=CC=C(C=C1)NC(=[NH+]C2=CC=C(C=C2)Cl)C3=CC=CC=C3)C(C)C.[Cl-].[Cl-]", "cid": 54650, "name": "Compound_54650", "mw": 522.95 }, { "smiles": "CC(C)N(CCOC1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)Cl)C3=CC=CC=C3)C(C)C", "cid": 54651, "name": "Compound_54651", "mw": 450.03 }, { "smiles": "CC(C)[NH+](CCCOC1=CC=C(C=C1)NC(=[NH+]C2=CC=C(C=C2)Cl)C3=CC=CC=C3)C(C)C.[Cl-].[Cl-]", "cid": 54652, "name": "Compound_54652", "mw": 536.98 }, { "smiles": "CC(C)N(CCCOC1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)Cl)C3=CC=CC=C3)C(C)C", "cid": 54653, "name": "Compound_54653", "mw": 464.05 }, { "smiles": "CC(C)[NH+](CCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC(=C(C=C3)Cl)Cl)C(C)C.[Cl-].[Cl-]", "cid": 54654, "name": "Compound_54654", "mw": 557.39 }, { "smiles": "CC(C)N(CCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC(=C(C=C3)Cl)Cl)C(C)C", "cid": 54655, "name": "Compound_54655", "mw": 484.47 }, { "smiles": "CC(C)[NH+](CCOC1=CC=C(C=C1)NC(=[NH+]C2=CC=C(C=C2)F)C3=CC=CC=C3)C(C)C.[Br-].[Br-]", "cid": 54656, "name": "Compound_54656", "mw": 595.4 }, { "smiles": "CC(C)N(CCOC1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)F)C3=CC=CC=C3)C(C)C", "cid": 54657, "name": "Compound_54657", "mw": 433.57 }, { "smiles": "CC(C)[NH+](CCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=CC(=C3)C(F)(F)F)C(C)C.[Br-].[Br-]", "cid": 54658, "name": "Compound_54658", "mw": 645.4 }, { "smiles": "CC(C)N(CCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=CC(=C3)C(F)(F)F)C(C)C", "cid": 54659, "name": "Compound_54659", "mw": 483.58 }, { "smiles": "CC(C)[NH+](CCOC1=CC=C(C=C1)[NH+]=C(C2=CC=C(C=C2)Cl)NC3=CC=CC=C3)C(C)C.[Cl-].[Cl-]", "cid": 54660, "name": "Compound_54660", "mw": 522.95 }, { "smiles": "CC(C)N(CCOC1=CC=C(C=C1)N=C(C2=CC=C(C=C2)Cl)NC3=CC=CC=C3)C(C)C", "cid": 54661, "name": "Compound_54661", "mw": 450.03 }, { "smiles": "CC(C)[NH+](CCOC1=CC=C(C=C1)[NH+]=C(C2=CC=C(C=C2)OC)NC3=CC=CC=C3)C(C)C.[Cl-].[Cl-]", "cid": 54662, "name": "Compound_54662", "mw": 518.53 }, { "smiles": "CC(C)N(CCOC1=CC=C(C=C1)N=C(C2=CC=C(C=C2)OC)NC3=CC=CC=C3)C(C)C", "cid": 54663, "name": "Compound_54663", "mw": 445.61 }, { "smiles": "CC(C)[NH+](CCC1=CC=C(C=C1)C(=[NH+]C2=CC=CC=C2)NC3=CC=CC=C3)C(C)C.[Cl-].[Cl-]", "cid": 54664, "name": "Compound_54664", "mw": 472.5 }, { "smiles": "CC(C)N(CCC1=CC=C(C=C1)C(=NC2=CC=CC=C2)NC3=CC=CC=C3)C(C)C", "cid": 54665, "name": "Compound_54665", "mw": 399.58 }, { "smiles": "CN(CCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=CC=C3)C4=CC=CC=C4", "cid": 54666, "name": "Compound_54666", "mw": 421.54 }, { "smiles": "CCOC(=O)C(CCC1=CC=CC=C1)[NH2+]C(C)C(=O)N2[C@H]3CCCC[C@H]3C[C@@H]2C(=O)O.[Cl-]", "cid": 54667, "name": "Compound_54667", "mw": 467.01 }, { "smiles": "CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2[C@H]3CCCC[C@H]3C[C@@H]2C(=O)O", "cid": 54668, "name": "Compound_54668", "mw": 430.55 }, { "smiles": "COC1=C(C=CC(=C1)N=NC2=CC=CC=C2)N=O", "cid": 54669, "name": "Compound_54669", "mw": 241.25 }, { "smiles": "COC1=CC(=C(C=C1N=NC2=CC=CC=C2)OC)[N+](=O)[O-]", "cid": 54670, "name": "Compound_54670", "mw": 287.28 }, { "smiles": "COC1=C(C=CC(=C1)N=O)N=NC2=CC=CC=C2", "cid": 54671, "name": "Compound_54671", "mw": 241.25 }, { "smiles": "C[NH+]1CCCC(C1)COC(=O)COC2=CC=C(C=C2)Cl.[Cl-]", "cid": 54672, "name": "Compound_54672", "mw": 334.24 }, { "smiles": "CN1CCCC(C1)COC(=O)COC2=CC=C(C=C2)Cl", "cid": 54673, "name": "Compound_54673", "mw": 297.78 }, { "smiles": "CC=C(C1=CC=CC=C1)C2=CC3=C(C=C2)N=C(N3S(=O)(=O)C(C)C)N", "cid": 54674, "name": "Compound_54674", "mw": 355.46 }, { "smiles": "C(CCN=C(N)N)CC(CC(=O)NCOC(=O)NCCCCNCCCN)O", "cid": 54675, "name": "Compound_54675", "mw": 403.53 }, { "smiles": "C1COC2C([NH2+]1)CC3=CNC4=CC=CC2=C34.[Cl-]", "cid": 54676, "name": "Compound_54676", "mw": 250.73 }, { "smiles": "C1COC2C(N1)CC3=CNC4=CC=CC2=C34", "cid": 54677, "name": "Compound_54677", "mw": 214.27 }, { "smiles": "CCC[NH+]1CCOC2C1CC3=CNC4=CC=CC2=C34.[Cl-]", "cid": 54678, "name": "Compound_54678", "mw": 292.81 }, { "smiles": "CCCN1CCOC2C1CC3=CNC4=CC=CC2=C34", "cid": 54679, "name": "Compound_54679", "mw": 256.35 }, { "smiles": "CC1=CC=CC=C1OCC(COC(=O)NC)O", "cid": 54680, "name": "Compound_54680", "mw": 239.27 }, { "smiles": "COC1=C(C=C2C(=C1)C(OC2=O)N3C4=CC=CC=C4C(=O)C=N3)OC", "cid": 54681, "name": "Compound_54681", "mw": 338.32 }, { "smiles": "COC1=C(C2=C(C=C1)C(OC2=O)N3C4=CC(=C(C=C4C(=O)C=N3)OC)OC)OC", "cid": 54682, "name": "Compound_54682", "mw": 398.37 }, { "smiles": "CCCCC(C)(CC=C[C@H]1[C@@H](CC(=O)[C@@H]1CCC=CCCC(=O)OC)O)O", "cid": 54683, "name": "Compound_54683", "mw": 380.53 }, { "smiles": "C[C@@H](CSC(=O)C(C)(C)C)C(=O)N(CC(=O)O)C1CCCC1", "cid": 54684, "name": "Compound_54684", "mw": 329.46 }, { "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O", "cid": 54687, "name": "Compound_54687", "mw": 424.53 }, { "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O", "cid": 54688, "name": "Compound_54688", "mw": 747.96 }, { "smiles": "CC1(C[C@@H]1C(=O)NC(=CCCCCSC[C@H](C(=O)O)N)C(=O)O)C", "cid": 54690, "name": "Compound_54690", "mw": 358.46 }, { "smiles": "COC1=C(C=C(C=C1)CCC2=[NH+]CCC3=CC(=C(C=C32)OC)OC)OC.[Cl-]", "cid": 54694, "name": "Compound_54694", "mw": 391.9 }, { "smiles": "COC1=C(C=C(C=C1)CCC2=NCCC3=CC(=C(C=C32)OC)OC)OC", "cid": 54695, "name": "Compound_54695", "mw": 355.43 }, { "smiles": "C1CN=C(N1)N(CCO)CN(CCCC(=O)O)C(=O)C2=CC=CC=C2", "cid": 54696, "name": "Compound_54696", "mw": 348.4 }, { "smiles": "C1CN=C(N1)N(CCCO)CN(CCCC(=O)O)C(=O)C2=CC=CC=C2", "cid": 54697, "name": "Compound_54697", "mw": 362.43 }, { "smiles": "CCCC(N(CN(CCCC(=O)O)C(=O)C1=CC=CC=C1)C2=NCCN2)O", "cid": 54698, "name": "Compound_54698", "mw": 376.46 }, { "smiles": "CCC(CN(CN(CCCC(=O)O)C(=O)C1=CC=CC=C1)C2=NCCN2)O", "cid": 54699, "name": "Compound_54699", "mw": 376.46 }, { "smiles": "C1CCC(CC1)N(CN(CCCC(=O)O)C(=O)C2=CC=CC=C2)C3=NCCN3", "cid": 54700, "name": "Compound_54700", "mw": 386.5 }, { "smiles": "C1CCC(C1)N(CN(CCCC(=O)O)C(=O)C2=CC=CC=C2)C3=NCCN3", "cid": 54701, "name": "Compound_54701", "mw": 372.47 }, { 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"mw": 420.51 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(C)N3C(=O)C4=CC=CC=C4C3=O", "cid": 54710, "name": "Compound_54710", "mw": 404.43 }, { "smiles": "CCC(C(=O)NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C)N3C(=O)C4=CC=CC=C4C3=O", "cid": 54711, "name": "Compound_54711", "mw": 418.45 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(C(C)C)N3C(=O)C4=CC=CC=C4C3=O", "cid": 54712, "name": "Compound_54712", "mw": 432.48 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)N4C(=O)C5=CC=CC=C5C4=O", "cid": 54713, "name": "Compound_54713", "mw": 480.52 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CC=C(C=C3)I", "cid": 54714, "name": "Compound_54714", "mw": 433.25 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C(C)C)C(=O)C3=CC=CC=C3I", "cid": 54715, "name": "Compound_54715", "mw": 475.33 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C(C)C)C(=O)C3=CC(=CC=C3)I", "cid": 54716, "name": "Compound_54716", "mw": 475.33 }, { "smiles": 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"smiles": "CCOC(=O)O[C@@]1(CCC2[C@@]1(C[C@@H](C3C2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)OCCl", "cid": 54808, "name": "Compound_54808", "mw": 466.96 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=C(C5=C4C(=C(C=C5)O)C=C3)[N+](=O)[O-]", "cid": 54809, "name": "Compound_54809", "mw": 313.31 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=C(C4=CC=CC5=CC(=C2C3=C54)O)[N+](=O)[O-]", "cid": 54810, "name": "Compound_54810", "mw": 313.31 }, { "smiles": "CCNC(=O)N1C(C2C(NC(C(C1C3=CC=CC=C3)C2=O)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6", "cid": 54811, "name": "Compound_54811", "mw": 515.66 }, { "smiles": "CCCCNC(=O)N1C(C2C(NC(C(C1C3=CC=CC=C3)C2=O)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6", "cid": 54812, "name": "Compound_54812", "mw": 543.71 }, { "smiles": "CC(C)(C)NC(=O)N1C(C2C(NC(C(C1C3=CC=CC=C3)C2=O)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6", "cid": 54813, "name": "Compound_54813", "mw": 543.71 }, { "smiles": "C1CCC(CC1)NC(=O)N2C(C3C(NC(C(C2C4=CC=CC=C4)C3=O)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7", "cid": 54814, "name": "Compound_54814", "mw": 569.75 }, { "smiles": "CCNC(=O)N1C(C2C(NC(C(C1C3=CC=CC=C3)(C2=O)C)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6", "cid": 54815, "name": "Compound_54815", "mw": 529.68 }, { "smiles": "CCCCNC(=O)N1C(C2C(NC(C(C1C3=CC=CC=C3)(C2=O)C)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6", "cid": 54816, "name": "Compound_54816", "mw": 557.74 }, { "smiles": "CC12C(NC(C(C1=O)C(N(C2C3=CC=CC=C3)C(=O)NC(C)(C)C)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6", "cid": 54817, "name": "Compound_54817", "mw": 557.74 }, { "smiles": "CC12C(NC(C(C1=O)C(N(C2C3=CC=CC=C3)C(=O)NC4CCCCC4)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7", "cid": 54818, "name": "Compound_54818", "mw": 583.78 }, { "smiles": "CCNC(=O)N1C(C2C(NC(C(C1C3=CC=C(C=C3)OC)C2=O)C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC", "cid": 54825, "name": "Compound_54825", "mw": 635.76 }, { "smiles": "CCNC(=O)N1C(C2C(NC(C(C1C3=CC=CC=C3Cl)C2=O)C4=CC=CC=C4Cl)C5=CC=CC=C5Cl)C6=CC=CC=C6Cl", "cid": 54827, "name": "Compound_54827", "mw": 653.44 }, { "smiles": "CCNC(=O)N1C(C2C(NC(C(C1C3=CC=C(C=C3)Cl)C2=O)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)Cl", "cid": 54829, "name": "Compound_54829", "mw": 653.44 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)N=NC2=CC=CC=C2C(=O)O", "cid": 54832, "name": "Compound_54832", "mw": 297.36 }, { "smiles": "C1=CC(=CC(=C1)C(F)(F)F)C2=NSC(=C2N)C(=O)O", "cid": 54833, "name": "Compound_54833", "mw": 288.25 }, { "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C[C@]4([C@H]5C6OC(=O)C7=CC=CC=C7)OC(=O)C)OC)O)C(CC2OC(=O)C)OC)OC)COC", "cid": 54834, "name": "Compound_54834", "mw": 671.78 }, { "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C[C@]4([C@H]5C6OC(=O)C7=CC=CC=C7)OC(=O)C)OC)OC(=O)C)C(CC2OC(=O)C)OC)OC)COC", "cid": 54835, "name": "Compound_54835", "mw": 713.82 }, { "smiles": "CC1=C(OC2=CC=CC=C12)C(C3=CC=C(C=C3)Cl)O", "cid": 54836, "name": "Compound_54836", "mw": 272.73 }, { "smiles": "CC(C1=CC=C(C=C1)Cl)(C2=CC3=C(O2)C(=CC=C3)OC)O", "cid": 54837, "name": "Compound_54837", "mw": 302.76 }, { "smiles": "CC(C(=O)C1=CC2=C(C=C1)N(C(=O)O2)C)N3CCN(CC3)C4=CC=C(C=C4)F", "cid": 54838, "name": "Compound_54838", "mw": 383.42 }, { "smiles": "CC(C)(CC(=O)O)N(Cl)Cl", "cid": 54839, "name": "Compound_54839", "mw": 186.04 }, { "smiles": "CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2.Cl", "cid": 54840, "name": "Compound_54840", "mw": 291.82 }, { "smiles": "CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2", "cid": 54841, "name": "Compound_54841", "mw": 255.36 }, { "smiles": "C[N+](C)(C)CCC(=O)OCC[N+](C)(C)C.[I-].[I-]", "cid": 54842, "name": "Compound_54842", "mw": 472.15 }, { "smiles": "C1=CC(=C2C(=C1Cl)OC3=CC(=C(C(=C3O2)Cl)Cl)Cl)Cl", "cid": 54844, "name": "Compound_54844", "mw": 356.42 }, { "smiles": "C1=CC(=C(C2=C1OC3=C(O2)C(=CC(=C3Cl)Cl)Cl)Cl)Cl", "cid": 54845, "name": "Compound_54845", "mw": 356.42 }, { "smiles": "C1=CC(=C2C(=C1Cl)OC3=C(O2)C(=C(C=C3Cl)Cl)Cl)Cl", "cid": 54846, "name": "Compound_54846", "mw": 356.42 }, { "smiles": "C1=C(C=C(C2=C1OC3=C(O2)C(=C(C=C3Cl)Cl)Cl)Cl)Cl", "cid": 54847, "name": "Compound_54847", "mw": 356.42 }, { "smiles": "C1=CC(=C(C2=C1OC3=C(O2)C(=C(C=C3Cl)Cl)Cl)Cl)Cl", "cid": 54848, "name": "Compound_54848", "mw": 356.42 }, { "smiles": "C1=CC(=CC2=C1C=CC(=C2)O)[N+](=O)[O-]", "cid": 54849, "name": "Compound_54849", "mw": 189.17 }, { "smiles": "C[NH+](C)CCC1C2=CC=CC=C2OC3=CC=CC=C3S1.C(=O)(C(=O)[O-])O", "cid": 54850, "name": "Compound_54850", "mw": 375.45 }, { "smiles": "CN(C)CCC1C2=CC=CC=C2OC3=CC=CC=C3S1", "cid": 54851, "name": "Compound_54851", "mw": 285.41 }, { "smiles": "C[NH+](C)CCCC1C2=CC=CC=C2OC3=CC=CC=C3S1.C(=O)(C(=O)[O-])O", "cid": 54852, "name": "Compound_54852", "mw": 389.47 }, { "smiles": "CN(C)CCCC1C2=CC=CC=C2OC3=CC=CC=C3S1", "cid": 54853, "name": "Compound_54853", "mw": 299.44 }, { "smiles": "C[NH+](C)CCCC1C2=C(C=CC(=C2)Cl)OC3=CC=CC=C3S1.C(=O)(C(=O)[O-])O", "cid": 54854, "name": "Compound_54854", "mw": 423.92 }, { "smiles": "CN(C)CCCC1C2=C(C=CC(=C2)Cl)OC3=CC=CC=C3S1", "cid": 54855, "name": "Compound_54855", "mw": 333.88 }, { "smiles": "C[NH2+]CCC1C2=CC=CC=C2OC3=CC=CC=C3S1.C(=O)(C(=O)[O-])O", "cid": 54856, "name": "Compound_54856", "mw": 361.42 }, { "smiles": "CNCCC1C2=CC=CC=C2OC3=CC=CC=C3S1", "cid": 54857, "name": "Compound_54857", "mw": 271.38 }, { "smiles": "C[NH2+]CCCC1C2=CC=CC=C2OC3=CC=CC=C3S1.C(=O)(C(=O)[O-])O", "cid": 54858, "name": "Compound_54858", "mw": 375.45 }, { "smiles": "CNCCCC1C2=CC=CC=C2OC3=CC=CC=C3S1", "cid": 54859, "name": "Compound_54859", "mw": 285.41 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)C(=O)[C@@H]2[C@H](O2)C3=CC=CC=C3", "cid": 54860, "name": "Compound_54860", "mw": 281.31 }, { "smiles": "C1C2=CC=CC=C2C(C3=CC=CC=C3S1)C[NH3+].[Cl-]", "cid": 54861, "name": "Compound_54861", "mw": 277.82 }, { "smiles": "C1C2=CC=CC=C2C(C3=CC=CC=C3S1)CN", "cid": 54862, "name": "Compound_54862", "mw": 241.36 }, { "smiles": "COC1=CC=CC2=C1SCC3=CC=CC=C3C2C[NH3+].[Cl-]", "cid": 54863, "name": "Compound_54863", "mw": 307.85 }, { "smiles": "COC1=CC=CC2=C1SCC3=CC=CC=C3C2CN", "cid": 54864, "name": "Compound_54864", "mw": 271.38 }, { "smiles": "C[NH2+]CC1C2=CC=CC=C2CSC3=CC=CC=C13.[Cl-]", "cid": 54865, "name": "Compound_54865", "mw": 291.85 }, { "smiles": "CNCC1C2=CC=CC=C2CSC3=CC=CC=C13", "cid": 54866, "name": "Compound_54866", "mw": 255.39 }, { "smiles": "C[NH2+]CC1C2=C(C(=CC=C2)OC)SCC3=CC=CC=C13.[Cl-]", "cid": 54867, "name": "Compound_54867", "mw": 321.87 }, { "smiles": "CNCC1C2=C(C(=CC=C2)OC)SCC3=CC=CC=C13", "cid": 54868, "name": "Compound_54868", "mw": 285.41 }, { "smiles": "C[NH+](C)CC1C2=CC=CC=C2CSC3=CC=CC=C13.[Cl-]", "cid": 54869, "name": "Compound_54869", "mw": 305.87 }, { "smiles": "CN(C)CC1C2=CC=CC=C2CSC3=CC=CC=C13", "cid": 54870, "name": "Compound_54870", "mw": 269.41 }, { "smiles": "C[NH+](C)CC1C2=C(C(=CC=C2)OC)SCC3=CC=CC=C13.[Cl-]", "cid": 54871, "name": "Compound_54871", "mw": 335.9 }, { "smiles": "CN(C)CC1C2=C(C(=CC=C2)OC)SCC3=CC=CC=C13", "cid": 54872, "name": "Compound_54872", "mw": 299.44 }, { "smiles": "CC1=CC(=CC=C1)C2SCCS2", "cid": 54873, "name": "Compound_54873", "mw": 196.34 }, { "smiles": "COC1=CC=CC(=C1)C2SCCS2", "cid": 54874, "name": "Compound_54874", "mw": 212.34 }, { "smiles": "C1CSC(S1)C2=CC(=CC=C2)Br", "cid": 54875, "name": "Compound_54875", "mw": 261.21 }, { "smiles": "CCCCCCCCC=CCCCCCCCCNC(=O)C", "cid": 54876, "name": "Compound_54876", "mw": 309.54 }, { "smiles": "CCOC1=CC=CC=C1C(=O)N.CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C.CN1C=NC2=C1C(=O)N(C(=O)N2C)C", "cid": 54877, "name": "Compound_54877", "mw": 589.7 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=C(C5=CC=CC(=C54)C=C3)N", "cid": 54878, "name": "Compound_54878", "mw": 267.33 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C(=CC5=CC=C4)N", "cid": 54879, "name": "Compound_54879", "mw": 267.33 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C=C(C5=CC=C4)N", "cid": 54880, "name": "Compound_54880", "mw": 267.33 }, { "smiles": "CC1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)OC", "cid": 54881, "name": "Compound_54881", "mw": 226.28 }, { "smiles": "CC1(C(NC(=O)NC1=O)OC(=O)CCl)[N+](=O)[O-]", "cid": 54882, "name": "Compound_54882", "mw": 265.61 }, { "smiles": "CC1(C(NC(=O)NC1=O)OC(=O)C(Cl)Cl)[N+](=O)[O-]", "cid": 54883, "name": "Compound_54883", "mw": 300.05 }, { "smiles": "C1=C(C=C(C(=C1Cl)N)Cl)C(C(=O)O)O", "cid": 54884, "name": "Compound_54884", "mw": 236.05 }, { "smiles": "CC1=NN(N=N1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C", "cid": 54885, "name": "Compound_54885", "mw": 593.65 }, { "smiles": "CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 54886, "name": "Compound_54886", "mw": 410.54 }, { "smiles": "CCOC(=O)NC1=NC(=C2C(=C1)NCC(=N2)CNCC3=CC=C(C=C3)OC)N", "cid": 54887, "name": "Compound_54887", "mw": 384.44 }, { "smiles": "CCOC(=O)NC1=NC(=C2C(=C1)NCC(=N2)C3=CC=CC=C3)N", "cid": 54888, "name": "Compound_54888", "mw": 311.35 }, { "smiles": "CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC(=C(C=C3C[C@H]2C(=O)O)OC)OC.Cl", "cid": 54889, "name": "Compound_54889", "mw": 535.04 }, { "smiles": "CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC(=C(C=C3CC2C(=O)O)OC)OC", "cid": 54890, "name": "Compound_54890", "mw": 498.58 }, { "smiles": "CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O.Cl", "cid": 54891, "name": "Compound_54891", "mw": 474.99 }, { "smiles": "CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O", "cid": 54892, "name": "Compound_54892", "mw": 438.52 }, { "smiles": "CN1C2=C(C=C(C=C2)C(=O)CN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F)OC1=O", "cid": 54893, "name": "Compound_54893", "mw": 419.4 }, { "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)NCCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F", "cid": 54894, "name": "Compound_54894", "mw": 485.53 }, { "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NCCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F", "cid": 54895, "name": "Compound_54895", "mw": 486.52 }, { "smiles": "CC(C(=O)C1=CC2=C(C=C1)N(C(=O)O2)C)N3CCN(CC3)C4=CC=CC=C4OC", "cid": 54896, "name": "Compound_54896", "mw": 395.46 }, { "smiles": "CCCN(CCC)C(=O)CC1=C(N=C2N1C=C(C=C2)Cl)C3=CC=C(C=C3)Cl", "cid": 54897, "name": "Compound_54897", "mw": 404.34 }, { "smiles": "CCCC[NH2+]C1CCCC2=CC3=CC=CC=C3N=C12.[Cl-]", "cid": 54898, "name": "Compound_54898", "mw": 290.84 }, { "smiles": "CCCCNC1CCCC2=CC3=CC=CC=C3N=C12", "cid": 54899, "name": "Compound_54899", "mw": 254.38 }, { "smiles": "C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O.Cl", "cid": 54900, "name": "Compound_54900", "mw": 510.06 }, { "smiles": "CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl", "cid": 54901, "name": "Compound_54901", "mw": 422.87 }, { "smiles": "COC1=C(C=CC(=C1Cl)C=O)O", "cid": 54902, "name": "Compound_54902", "mw": 186.59 }, { "smiles": "CN(C)C1=CC=C(C=C1)C2=C3C=CC=CC3=[N+](C4=CC=CC=C42)C5=CC=CC=C5.C(#N)[S-]", "cid": 54903, "name": "Compound_54903", "mw": 433.58 }, { "smiles": "CC(C)CSC1=NC2=C(S1)C=C(C=C2)NCN3C(=NN=N3)C4=CC=CC=C4", "cid": 54905, "name": "Compound_54905", "mw": 396.55 }, { "smiles": "C=CCSC1=NC2=C(S1)C=C(C=C2)NCN3C(=NN=N3)C4=CC=CC=C4", "cid": 54906, "name": "Compound_54906", "mw": 380.5 }, { "smiles": "CCSC1=NC2=C(S1)C=C(C=C2)NCN3C(=NN=N3)C4=CC=C(C=C4)[N+](=O)[O-]", "cid": 54907, "name": "Compound_54907", "mw": 413.49 }, { "smiles": "CCSC1=NC2=C(S1)C=C(C=C2)NCN3C(=NN=N3)C4=CC(=C(C=C4)Cl)Cl", "cid": 54908, "name": "Compound_54908", "mw": 437.38 }, { "smiles": "CC1=NC=C2C(OCC2=C1O)C3=CC=C(C=C3)Cl.Cl", "cid": 54909, "name": "Compound_54909", "mw": 298.17 }, { "smiles": "CC1=NC=C2C(OCC2=C1O)C3=CC=C(C=C3)Cl", "cid": 54910, "name": "Compound_54910", "mw": 261.71 }, { "smiles": "CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl.Cl", "cid": 54911, "name": "Compound_54911", "mw": 506.48 }, { "smiles": "COC1=C(C=C2C3C4=C(C=C(C=C4)Cl)NC(=O)CN3CCC2=C1)OC", "cid": 54912, "name": "Compound_54912", "mw": 358.83 }, { "smiles": "COC1=C(C=C2C3C4=C(C=C(C=C4)Cl)N=C(CN3CCC2=C1)C5=CC=C(C=C5)Br)OC", "cid": 54913, "name": "Compound_54913", "mw": 497.82 }, { "smiles": "CC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)Cl)C4C5=CC(=C(C=C5CCN4C2)OC)OC", "cid": 54914, "name": "Compound_54914", "mw": 432.95 }, { "smiles": "COC1=C(C=C2C3C4=CC(=C(C(=C4N=C(CN3CCC2=C1)C5=CC=C(C=C5)C6=CC=CC=C6)OC)OC)OC)OC", "cid": 54915, "name": "Compound_54915", "mw": 550.66 }, { "smiles": "COC1=C(C=C2C3C4=CC(=C(C(=C4N=C(CN3CCC2=C1)C5=CC=C(C=C5)Br)OC)OC)OC)OC", "cid": 54916, "name": "Compound_54916", "mw": 553.45 }, { "smiles": "COC1=C(C=C2C(=C1)CC[N+]3=C2C4=C(C=C(C=C4)Cl)N=C(C3)C5=CC=C(C=C5)C6=CC=CC=C6)OC.[Br-]", "cid": 54917, "name": "Compound_54917", "mw": 573.92 }, { "smiles": "COC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)Cl)C4=[N+](C2)CCC5=CC(=C(C=C54)OC)OC.[Br-]", "cid": 54919, "name": "Compound_54919", "mw": 527.85 }, { "smiles": "CC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)Cl)C4=[N+](C2)CCC5=CC(=C(C=C54)OC)OC.[Br-]", "cid": 54921, "name": "Compound_54921", "mw": 511.85 }, { "smiles": "COC1=C(C=C2C(=C1)CC[N+]3=C2C4=C(C=C(C=C4)Cl)N=C(C3)C5=CC=C(C=C5)Br)OC.[Br-]", "cid": 54923, "name": "Compound_54923", "mw": 576.72 }, { "smiles": "C1=CC=C(C(=C1)C=CC(=O)C2=CC(=C(C=C2O)O)C(=O)O)O", "cid": 54925, "name": "Compound_54925", "mw": 300.27 }, { "smiles": "C1=CC(=C(C=C1C=CC(=O)C2=CC(=C(C=C2O)O)C(=O)O)C(=O)O)O", "cid": 54926, "name": "Compound_54926", "mw": 344.28 }, { "smiles": "CCN(CC)C(=S)SC(C)N(CC)N=O", "cid": 54927, "name": "Compound_54927", "mw": 249.41 }, { "smiles": "CCN(CC)C(=S)SC1CCCN1N=O", "cid": 54928, "name": "Compound_54928", "mw": 247.39 }, { "smiles": "C1=CC=C(C=C1)CC2=CN(C(=O)NC2=O)COCCO", "cid": 54929, "name": "Compound_54929", "mw": 276.29 }, { "smiles": "C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3", "cid": 54930, "name": "Compound_54930", "mw": 259.31 }, { "smiles": "CC1CCCCC1.C1CC2C3CCC(C3)C2C1.C1CC2CC1C3C2C4C5C3C6C4C6C5", "cid": 54931, "name": "Compound_54931", "mw": 420.73 }, { "smiles": "CC(C#CCN(C)C)N(C)C(=O)C", "cid": 54932, "name": "Compound_54932", "mw": 182.27 }, { "smiles": "CCCCCCOC1=CC=C(C=C1)N(CCCl)CCCl", "cid": 54933, "name": "Compound_54933", "mw": 318.29 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C2=C[C@H]([C@@H](C4=CC=C3)O)O", "cid": 54934, "name": "Compound_54934", "mw": 236.27 }, { "smiles": "C1=CC(=C2C(=C1Cl)C3=C(O2)C(=CC(=C3)Cl)Cl)Cl", "cid": 54935, "name": "Compound_54935", "mw": 305.98 }, { "smiles": "C1=CC2=C(C(=C1)Cl)C3=C(O2)C(=CC(=C3)Cl)Cl", "cid": 54936, "name": "Compound_54936", "mw": 271.53 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C(C=CC(=C23)Cl)Cl", "cid": 54937, "name": "Compound_54937", "mw": 271.53 }, { "smiles": "CCOC(=O)[C@H](C)C[C@@H](C)C(=O)N1[C@H](CC2=CC=CC=C21)C(=O)O", "cid": 54938, "name": "Compound_54938", "mw": 333.38 }, { "smiles": "CC[NH+]1CCCC1CNC(=O)C2=C(C=CC(=C2OC)Br)OC.[Cl-]", "cid": 54939, "name": "Compound_54939", "mw": 407.74 }, { "smiles": "CCN1CCCC1CNC(=O)C2=C(C=CC(=C2OC)Br)OC", "cid": 54940, "name": "Compound_54940", "mw": 371.28 }, { "smiles": "CCN1CCCC1CNC(=O)C2=C(C(=CC(=C2OC)Cl)Cl)OC", "cid": 54941, "name": "Compound_54941", "mw": 361.27 }, { "smiles": "CCN1CCCC1CNC(=O)C2=C(C(=CC(=C2OC)Br)Cl)OC", "cid": 54942, "name": "Compound_54942", "mw": 405.72 }, { "smiles": "CC[NH+]1CCCC1CNC(=O)C2=C(C=CC=C2OCC)OCC.[Cl-]", "cid": 54943, "name": "Compound_54943", "mw": 356.89 }, { "smiles": "CCN1CCCC1CNC(=O)C2=C(C=CC=C2OCC)OCC", "cid": 54944, "name": "Compound_54944", "mw": 320.43 }, { "smiles": "CC[NH+]1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OCC)Br)OCC.[Cl-]", "cid": 54945, "name": "Compound_54945", "mw": 435.79 }, { "smiles": "CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OCC)Br)OCC", "cid": 54946, "name": "Compound_54946", "mw": 399.33 }, { "smiles": "CC[NH+]1CCCC1CNC(=O)C2=C(C=CC=C2OC(C)C)OC(C)C.[Cl-]", "cid": 54947, "name": "Compound_54947", "mw": 384.95 }, { "smiles": "CCN1CCCC1CNC(=O)C2=C(C=CC=C2OC(C)C)OC(C)C", "cid": 54948, "name": "Compound_54948", "mw": 348.49 }, { "smiles": "CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC.C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O", "cid": 54949, "name": "Compound_54949", "mw": 563.56 }, { "smiles": "CC[NH+]1CCCC1CNC(=O)C2=C(C(=CC(=C2OC)Br)Br)OC.[Cl-]", "cid": 54951, "name": "Compound_54951", "mw": 486.63 }, { "smiles": "CCN1CCCC1CNC(=O)C2=C(C(=CC(=C2OC)Br)Br)OC", "cid": 54952, "name": "Compound_54952", "mw": 450.17 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=NC4=C1[C@@H]([C@H](C=C4)O)O", "cid": 54954, "name": "Compound_54954", "mw": 277.32 }, { "smiles": "CC[NH+]1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OC)Cl)OC.[Cl-]", "cid": 54955, "name": "Compound_54955", "mw": 363.29 }, { "smiles": "CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OC)Cl)OC", "cid": 54956, "name": "Compound_54956", "mw": 326.82 }, { "smiles": "CC(=O)NC1=CC2=C(C=C1)N=C(N2)C(F)(F)F", "cid": 54957, "name": "Compound_54957", "mw": 243.19 }, { "smiles": "C1=CC=C2C(=C1)N=C(N=N2)CC(=O)O", "cid": 54959, "name": "Compound_54959", "mw": 189.17 }, { "smiles": "COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC", "cid": 54960, "name": "Compound_54960", "mw": 410.41 }, { "smiles": "CN(C)CCCN1C2=CC=CC=C2C(=NC3=C1N=CC=C3)C4=CC=CC=C4", "cid": 54961, "name": "Compound_54961", "mw": 356.47 }, { "smiles": "CCCN1CCN(C1=S)CCC", "cid": 54962, "name": "Compound_54962", "mw": 186.32 }, { "smiles": "CC1=C(SC2=C1C(=O)NC(=N2)C(=O)O)CC(C)C.CNCC(C(C(C(CO)O)O)O)O", "cid": 54963, "name": "Compound_54963", "mw": 461.54 }, { "smiles": "CC1=C(SC2=C1C(=O)NC(=N2)C(=O)O)CC(C)C", "cid": 54964, "name": "Compound_54964", "mw": 266.32 }, { "smiles": "CCN(CC)CC(CNC(=O)C1=C(C2=CC=CC=C2N1C3=CC=CC=C3)OC)O", "cid": 54965, "name": "Compound_54965", "mw": 395.5 }, { "smiles": "CCCCCCCCCCCCC(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=CC=C2)OC", "cid": 54966, "name": "Compound_54966", "mw": 520.8 }, { "smiles": "CC[C@H]1CC2CN(C1)CCC3=C(C[C@]2(C4=C(C=C5C(=C4)[C@]67CCN8[C@H]6[C@@](C=CC8)([C@H]([C@@]([C@@H]7N5C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC9=CC=CC=C39", "cid": 54967, "name": "Compound_54967", "mw": 808.97 }, { "smiles": "CC1=CC(=NC=N1)C=CN(C)C", "cid": 54968, "name": "Compound_54968", "mw": 163.22 }, { "smiles": "CN(C)C=CC1=C(C(=NC(=N1)OC)OC)[N+](=O)[O-]", "cid": 54969, "name": "Compound_54969", "mw": 254.25 }, { "smiles": "CN(C)C=CC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 54970, "name": "Compound_54970", "mw": 384.91 }, { "smiles": "CN(C)C=CC1=NC(=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 54971, "name": "Compound_54971", "mw": 302.38 }, { "smiles": "CCOC(=O)NC1=CC=CC=C1OCC(C[NH2+]C(C)(C)C)O.[Cl-]", "cid": 54972, "name": "Compound_54972", "mw": 346.86 }, { "smiles": "CCOC(=O)NC1=CC=CC=C1OCC(CNC(C)(C)C)O", "cid": 54973, "name": "Compound_54973", "mw": 310.39 }, { "smiles": "CCOC(=O)NC1=CC(=CC=C1)OCC(C[NH2+]C(C)C)O.[Cl-]", "cid": 54974, "name": "Compound_54974", "mw": 332.83 }, { "smiles": "CCOC(=O)NC1=CC(=CC=C1)OCC(CNC(C)C)O", "cid": 54975, "name": "Compound_54975", "mw": 296.37 }, { "smiles": "CCOC(=O)NC1=CC(=CC=C1)OCC(C[NH2+]C(C)(C)C)O.[Cl-]", "cid": 54976, "name": "Compound_54976", "mw": 346.86 }, { "smiles": "CCOC(=O)NC1=CC(=CC=C1)OCC(CNC(C)(C)C)O", "cid": 54977, "name": "Compound_54977", "mw": 310.39 }, { "smiles": "CCOC(=O)NC1=CC=C(C=C1)OCC(C[NH2+]C(C)C)O.[Cl-]", "cid": 54978, "name": "Compound_54978", "mw": 332.83 }, { "smiles": "CCOC(=O)NC1=CC=C(C=C1)OCC(CNC(C)C)O", "cid": 54979, "name": "Compound_54979", "mw": 296.37 }, { "smiles": "CCOC(=O)NC1=CC=C(C=C1)OCC(C[NH2+]C(C)(C)C)O.[Cl-]", "cid": 54980, "name": "Compound_54980", "mw": 346.86 }, { "smiles": "CCOC(=O)NC1=CC=C(C=C1)OCC(CNC(C)(C)C)O", "cid": 54981, "name": "Compound_54981", "mw": 310.39 }, { "smiles": "CC1=NC(=CC=C1)C(=O)NC2N=NN=N2", "cid": 54982, "name": "Compound_54982", "mw": 204.19 }, { "smiles": "C1=CC2=C3C4=C1C=CC5=C4C(=C(C=C5)[N+](=O)[O-])C6=C3C(=C(C=C6)[N+](=O)[O-])C=C2", "cid": 54983, "name": "Compound_54983", "mw": 366.33 }, { "smiles": "C1=CC2=C3C4=C1C=CC5=C(C=CC(=C54)C6=C3C(=C(C=C6)[N+](=O)[O-])C=C2)[N+](=O)[O-]", "cid": 54984, "name": "Compound_54984", "mw": 366.33 }, { "smiles": "CC(C(CCl)(Cl)Cl)(Cl)Cl", "cid": 54985, "name": "Compound_54985", "mw": 230.35 }, { "smiles": "CC(=O)NC1=C(C=C(C=C1)C2=CC(=C(C=C2)NC(=O)C)OC)OC", "cid": 54986, "name": "Compound_54986", "mw": 328.37 }, { "smiles": "CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N", "cid": 54988, "name": "Compound_54988", "mw": 226.32 }, { "smiles": "CCCCN(CCCC(F)(F)F)N=O", "cid": 54989, "name": "Compound_54989", "mw": 212.21 }, { "smiles": "C(CC(F)(F)F)CN(CCCC(F)(F)F)N=O", "cid": 54990, "name": "Compound_54990", "mw": 266.18 }, { "smiles": "CC(=O)OC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O", "cid": 54991, "name": "Compound_54991", "mw": 352.43 }, { "smiles": "CC(C)CC(=O)OC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O", "cid": 54992, "name": "Compound_54992", "mw": 394.52 }, { "smiles": "C=C(C(C(C(CBr)O)O)O)O", "cid": 54993, "name": "Compound_54993", "mw": 227.05 }, { "smiles": "CN1C(=CC2=C1C=C(C=C2Cl)O)C3=C(C=C(C=C3Cl)O)Cl", "cid": 54994, "name": "Compound_54994", "mw": 342.61 }, { "smiles": "CCN1C(=CC2=C1C=C(C=C2Cl)O)C3=C(C=C(C=C3Cl)O)Cl", "cid": 54995, "name": "Compound_54995", "mw": 356.64 }, { "smiles": "CC1=C(C(=CC=C1)NC(=O)CSC2=NC3=CC=CC=C3N2)C", "cid": 54996, "name": "Compound_54996", "mw": 311.41 }, { "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)CSC2=NC3=CC=CC=C3N2)C", "cid": 54997, "name": "Compound_54997", "mw": 325.44 }, { "smiles": "COC1=CC=CC=C1NC(=O)CSC2=NC3=CC=CC=C3N2", "cid": 54998, "name": "Compound_54998", "mw": 313.38 }, { "smiles": "COC1=CC=CC(=C1)NC(=O)CSC2=NC3=CC=CC=C3N2", "cid": 54999, "name": "Compound_54999", "mw": 313.38 }, { "smiles": "C1=CC=C(C=C1)CNNC(=O)C(=O)NNCC2=CC=CC=C2", "cid": 55000, "name": "Compound_55000", "mw": 298.35 }, { "smiles": "CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H](C)C(=O)N(CC(=O)O)C2CC3=CC=CC=C3C2", "cid": 55002, "name": "Compound_55002", "mw": 452.55 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)C(C)NC(=O)CCC(C(=O)N)NC(=O)C(C)NC(=O)C(C)OC(C(C=O)NC(=O)C)C(C(CO)O)O)OC(=O)CCCCCCCCCCCCCCC", "cid": 55003, "name": "Compound_55003", "mw": 1237.52 }, { "smiles": "C(#N)C(Cl)Br", "cid": 55004, "name": "Compound_55004", "mw": 154.39 }, { "smiles": "CC(C#CCN1CCCC1)N(C)C(=O)C", "cid": 55005, "name": "Compound_55005", "mw": 208.3 }, { "smiles": "C=CC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", "cid": 55006, "name": "Compound_55006", "mw": 276.38 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C(=O)C5=CC6=CC=CC=C6C(=C54)C=C3", "cid": 55007, "name": "Compound_55007", "mw": 304.35 }, { "smiles": "CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C", "cid": 55008, "name": "Compound_55008", "mw": 525.78 }, { "smiles": "CCCC(C)C1SCCS1", "cid": 55010, "name": "Compound_55010", "mw": 176.35 }, { "smiles": "C1CSC(S1)C2=CC=C(C=C2)F", "cid": 55011, "name": "Compound_55011", "mw": 200.3 }, { "smiles": "C1CSC(S1)C2=CC=C(C=C2)Br", "cid": 55012, "name": "Compound_55012", "mw": 261.21 }, { "smiles": "C1CSC(S1)C2=CC(=CC=C2)F", "cid": 55013, "name": "Compound_55013", "mw": 200.3 }, { "smiles": "C1CSC(S1)C2=CC(=CC=C2)Cl", "cid": 55014, "name": "Compound_55014", "mw": 216.76 }, { "smiles": "C1CSC(S1)C2=CC=CC=C2Cl", "cid": 55015, "name": "Compound_55015", "mw": 216.76 }, { "smiles": "C1CSC(S1)C2=CC(=C(C=C2)Cl)Cl", "cid": 55016, "name": "Compound_55016", "mw": 251.2 }, { "smiles": "C1CSC(S1)C2=C(C=C(C=C2)Cl)Cl", "cid": 55017, "name": "Compound_55017", "mw": 251.2 }, { "smiles": "CC1=CC(=C(C=C1)C2SCCS2)C", "cid": 55018, "name": "Compound_55018", "mw": 210.37 }, { "smiles": "CCCC(C)C1SCC(S1)C", "cid": 55019, "name": "Compound_55019", "mw": 190.38 }, { "smiles": "CCCC(C)C1SCC(S1)CO", "cid": 55020, "name": "Compound_55020", "mw": 206.38 }, { "smiles": "CC(C1SCCS1)C2=CC=CC=C2", "cid": 55021, "name": "Compound_55021", "mw": 210.37 }, { "smiles": "CC1CSC(S1)C2=CC=C(C=C2)C", "cid": 55022, "name": "Compound_55022", "mw": 210.37 }, { "smiles": "CC1CSC(S1)C(C)C2=CC=CC=C2", "cid": 55023, "name": "Compound_55023", "mw": 224.39 }, { "smiles": "C1CSC(S1)(C2=CC=CC=C2)C3=CC=CS3", "cid": 55025, "name": "Compound_55025", "mw": 264.44 }, { "smiles": "CN1CCNC1C2=CC=C(C=C2)Cl", "cid": 55026, "name": "Compound_55026", "mw": 196.68 }, { "smiles": "CC1=CC=C(C=C1)C2NCCN2C", "cid": 55027, "name": "Compound_55027", "mw": 176.26 }, { "smiles": "CN1CCNC1C2=CC(=C(C=C2)Cl)Cl", "cid": 55028, "name": "Compound_55028", "mw": 231.13 }, { "smiles": "CN1CCN(C1C2=CC=C(C=C2)F)C", "cid": 55029, "name": "Compound_55029", "mw": 194.25 }, { "smiles": "CN1CCN(C1C2=CC=C(C=C2)N(C)C)C", "cid": 55030, "name": "Compound_55030", "mw": 219.33 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)C2N(CCN2C)C", "cid": 55031, "name": "Compound_55031", "mw": 247.39 }, { "smiles": "CN1CCN(C1C2=CC(=C(C=C2)Cl)Cl)C", "cid": 55032, "name": "Compound_55032", "mw": 245.15 }, { "smiles": "CC1=C(C=CC(=C1)C2N(CCN2C)C)OC", "cid": 55033, "name": "Compound_55033", "mw": 220.32 }, { "smiles": "C1CSC(O1)C2=CC(=C(C=C2)Cl)Cl", "cid": 55034, "name": "Compound_55034", "mw": 235.13 }, { "smiles": "CN1CCOC1C2=CC=C(C=C2)C#N", "cid": 55035, "name": "Compound_55035", "mw": 188.23 }, { "smiles": "COC1=C(C=C(C=C1)C(CN2CCN(CC2)C3=CC=CC=CC3=O)O)OC", "cid": 55036, "name": "Compound_55036", "mw": 370.45 }, { "smiles": "C1CC2=C3C1=CC=CC3=CC(=C2)C#N", "cid": 55037, "name": "Compound_55037", "mw": 179.22 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4)C#N)C=C2", "cid": 55038, "name": "Compound_55038", "mw": 227.27 }, { "smiles": "C1CCC2(CC1)CC[NH+](CC2)C3=NC(=[N+](C(=C3)N)O)N.[Cl-].[Cl-]", "cid": 55039, "name": "Compound_55039", "mw": 350.29 }, { "smiles": "C1COC2(CCN(CC2)C3=NC(=N)N(C(=C3)N)O)OC1", "cid": 55041, "name": "Compound_55041", "mw": 281.32 }, { "smiles": "C1CN(CCC12OCCO2)C3=NC(=N)N(C(=C3)N)O", "cid": 55042, "name": "Compound_55042", "mw": 267.29 }, { "smiles": "CC1COC2(O1)CCN(CC2)C3=NC(=N)N(C(=C3)N)O", "cid": 55043, "name": "Compound_55043", "mw": 281.32 }, { "smiles": "C=CCOCC1COC2(O1)CCN(CC2)C3=NC(=N)N(C(=C3)N)O", "cid": 55044, "name": "Compound_55044", "mw": 337.38 }, { "smiles": "C1C[NH+](CCC12SCCS2)C3=NC(=N)N(C(=C3)N)O.[Cl-]", "cid": 55045, "name": "Compound_55045", "mw": 335.89 }, { "smiles": "C1CN(CCC12SCCS2)C3=NC(=N)N(C(=C3)N)O", "cid": 55046, "name": "Compound_55046", "mw": 299.43 }, { "smiles": "CCOC(=O)[C@@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3(C[C@H]2C(=O)O)SCCS3", "cid": 55047, "name": "Compound_55047", "mw": 466.63 }, { "smiles": "C1=CC=C2C(=C1)C3=C4C2=CC(C(C4=CC=C3)O)O", "cid": 55048, "name": "Compound_55048", "mw": 236.27 }, { "smiles": "CC1=CC2=C3C(=CC(C(C3=C1)O)O)C4=CC=CC=C42", "cid": 55049, "name": "Compound_55049", "mw": 250.3 }, { "smiles": "CC1=C2C(C(C=C3C2=C(C=C1)C4=CC=CC=C43)O)O", "cid": 55050, "name": "Compound_55050", "mw": 250.3 }, { "smiles": "C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C(=O)C(=C36)C=C2", "cid": 55051, "name": "Compound_55051", "mw": 278.31 }, { "smiles": "CSC1=C(N=C(N=C1N)Cl)N.CSC1=C(N=C(N=C1Cl)N)N", "cid": 55052, "name": "Compound_55052", "mw": 381.32 }, { "smiles": "CCOP1(=S)C(CC(O1)(C)C)(C)O", "cid": 55053, "name": "Compound_55053", "mw": 224.26 }, { "smiles": "C1=CC=C2C(=C1)C3=C(C(=C(C=C3O2)Cl)Cl)Cl", "cid": 55054, "name": "Compound_55054", "mw": 271.53 }, { "smiles": "CCC1=C2CCC3(C(C2CCC1=O)CCC3OC(=O)C)C", "cid": 55055, "name": "Compound_55055", "mw": 290.4 }, { "smiles": "CC(=O)C1=CC=CC=C1N2C(=O)C3=CC=CC=C3C2=O", "cid": 55056, "name": "Compound_55056", "mw": 265.27 }, { "smiles": "CC(C(C(C(C)(Cl)Cl)Cl)Cl)(Cl)Cl", "cid": 55057, "name": "Compound_55057", "mw": 292.85 }, { "smiles": "C(CC(CCl)(Cl)Cl)C(CCl)(Cl)Cl", "cid": 55058, "name": "Compound_55058", "mw": 292.85 }, { "smiles": "C(C(=C(C(Cl)Cl)C(Cl)Cl)C(Cl)Cl)(Cl)Cl", "cid": 55059, "name": "Compound_55059", "mw": 359.72 }, { "smiles": "C(=C=CCl)Cl", "cid": 55061, "name": "Compound_55061", "mw": 108.96 }, { "smiles": "C=CC(C(C=C)Cl)Cl", "cid": 55062, "name": "Compound_55062", "mw": 151.04 }, { "smiles": "C(C(C(C(Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl)(C(C(Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl", "cid": 55063, "name": "Compound_55063", "mw": 568.41 }, { "smiles": "C=CCC(=C=C)Cl", "cid": 55064, "name": "Compound_55064", "mw": 114.57 }, { "smiles": "C=CC(=C(C=C)Cl)Cl", "cid": 55066, "name": "Compound_55066", "mw": 149.02 }, { "smiles": "C=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 55067, "name": "Compound_55067", "mw": 262.78 }, { "smiles": "C(=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", "cid": 55068, "name": "Compound_55068", "mw": 297.22 }, { "smiles": "C(C(=C(Cl)Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "cid": 55069, "name": "Compound_55069", "mw": 345.69 }, { "smiles": "C=C=CC(Cl)Cl", "cid": 55070, "name": "Compound_55070", "mw": 122.98 }, { "smiles": "C#CCC(Cl)Cl", "cid": 55071, "name": "Compound_55071", "mw": 122.98 }, { "smiles": "C#CCC(Cl)(Cl)Cl", "cid": 55072, "name": "Compound_55072", "mw": 157.43 }, { "smiles": "C(C=C=CCl)Cl", "cid": 55073, "name": "Compound_55073", "mw": 122.98 }, { "smiles": "C(CCl)C#CCl", "cid": 55074, "name": "Compound_55074", "mw": 122.98 }, { "smiles": "C(=CCl)C=C(Cl)Cl", "cid": 55075, "name": "Compound_55075", "mw": 157.43 }, { "smiles": "C(#CCl)C(C(Cl)(Cl)Cl)(Cl)Cl", "cid": 55076, "name": "Compound_55076", "mw": 260.76 }, { "smiles": "CC(=C)C(C(C(=C)C)Cl)Cl", "cid": 55078, "name": "Compound_55078", "mw": 179.09 }, { "smiles": "CC(=C)C(C(C(=C)C)(Cl)Cl)(Cl)Cl", "cid": 55079, "name": "Compound_55079", "mw": 247.98 }, { "smiles": "C=C(CCC(=C)CCl)CCl", "cid": 55080, "name": "Compound_55080", "mw": 179.09 }, { "smiles": "C=C(CCl)C(C(C(=C)CCl)Cl)Cl", "cid": 55081, "name": "Compound_55081", "mw": 247.98 }, { "smiles": "C=C(CCl)C(C(C(=C)CCl)(Cl)Cl)(Cl)Cl", "cid": 55082, "name": "Compound_55082", "mw": 316.87 }, { "smiles": "CC(=CCl)C=CC(=CCl)C", "cid": 55083, "name": "Compound_55083", "mw": 177.07 }, { "smiles": "C=C(CCl)C(=C(C(=C)CCl)Cl)Cl", "cid": 55084, "name": "Compound_55084", "mw": 245.96 }, { "smiles": "C=C(CCl)C=CC(=C)CCl", "cid": 55085, "name": "Compound_55085", "mw": 177.07 }, { "smiles": "C=C(C(Cl)Cl)C(=C(C(=C)C(Cl)Cl)Cl)Cl", "cid": 55086, "name": "Compound_55086", "mw": 314.85 }, { "smiles": "C1=C(C=C(C=C1CC(Cl)Cl)CC(Cl)Cl)CC(Cl)Cl", "cid": 55088, "name": "Compound_55088", "mw": 368.95 }, { "smiles": "C1=C(C=C(C=C1CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl", "cid": 55089, "name": "Compound_55089", "mw": 472.28 }, { "smiles": "C1CC(C1C(CCl)Cl)C(CCl)Cl", "cid": 55091, "name": "Compound_55091", "mw": 250.0 }, { "smiles": "C=C(C1(CCC(=CC1)Cl)Cl)Cl", "cid": 55092, "name": "Compound_55092", "mw": 211.52 }, { "smiles": "C1CC(CC(C1Cl)Cl)(C(CCl)(Cl)Cl)Cl", "cid": 55093, "name": "Compound_55093", "mw": 318.89 }, { "smiles": "C=CC(COCC(C=C)Cl)Cl", "cid": 55095, "name": "Compound_55095", "mw": 195.09 }, { "smiles": "C=CC(COCC(C=C)O)O", "cid": 55096, "name": "Compound_55096", "mw": 158.2 }, { "smiles": "C=CC(CO)OC(CO)C=C", "cid": 55097, "name": "Compound_55097", "mw": 158.2 }, { "smiles": "CC(C(C(Cl)Cl)(Cl)Cl)(Cl)Cl", "cid": 55098, "name": "Compound_55098", "mw": 264.79 }, { "smiles": "CC(C(C(Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl", "cid": 55099, "name": "Compound_55099", "mw": 299.24 }, { "smiles": "C=C(C(C(Cl)(Cl)Cl)(Cl)Cl)Cl", "cid": 55100, "name": "Compound_55100", "mw": 262.78 }, { "smiles": "C(CO)C(Cl)Cl", "cid": 55101, "name": "Compound_55101", "mw": 128.99 }, { "smiles": "C1=CC(=C2C(=C1Cl)C3=C(O2)C=C(C=C3Cl)Cl)Cl", "cid": 55102, "name": "Compound_55102", "mw": 305.98 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=CC(=C(C(=C23)Cl)Cl)Cl", "cid": 55103, "name": "Compound_55103", "mw": 305.97 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=CC(=C(C(=C23)Cl)Cl)Cl", "cid": 55104, "name": "Compound_55104", "mw": 305.98 }, { "smiles": "C1=CC2=C(C(=C1)Cl)C3=C(C(=C(C=C3O2)Cl)Cl)Cl", "cid": 55105, "name": "Compound_55105", "mw": 305.97 }, { "smiles": "C1=CC2=C(C(=C1)Cl)C3=C(O2)C(=CC(=C3Cl)Cl)Cl", "cid": 55106, "name": "Compound_55106", "mw": 305.97 }, { "smiles": "C1=CC(=C(C2=C1OC3=C2C(=CC(=C3)Cl)Cl)Cl)Cl", "cid": 55107, "name": "Compound_55107", "mw": 305.98 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C2C(=CC(=C3Cl)Cl)Cl", "cid": 55108, "name": "Compound_55108", "mw": 305.97 }, { "smiles": "C1=CC2=C(C(=C1)Cl)C3=C(O2)C(=C(C=C3Cl)Cl)Cl", "cid": 55109, "name": "Compound_55109", "mw": 305.97 }, { "smiles": "C1=CC(=C2C(=C1Cl)C3=CC(=C(C=C3O2)Cl)Cl)Cl", "cid": 55110, "name": "Compound_55110", "mw": 305.98 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=C(C(=C(C=C23)Cl)Cl)Cl", "cid": 55111, "name": "Compound_55111", "mw": 305.98 }, { "smiles": "C1=CC2=C(C=C1Cl)C3=CC(=C(C(=C3O2)Cl)Cl)Cl", "cid": 55112, "name": "Compound_55112", "mw": 305.98 }, { "smiles": "C1=CC2=C(C(=C1)Cl)C3=CC(=C(C(=C3O2)Cl)Cl)Cl", "cid": 55113, "name": "Compound_55113", "mw": 305.97 }, { "smiles": "C1=CC2=C(C=C1Cl)C3=C(O2)C=CC(=C3Cl)Cl", "cid": 55114, "name": "Compound_55114", "mw": 271.53 }, { "smiles": "C1=CC(=C2C(=C1Cl)C3=CC(=C(C(=C3O2)Cl)Cl)Cl)Cl", "cid": 55115, "name": "Compound_55115", "mw": 340.42 }, { "smiles": "C1=CC(=C(C2=C1C3=C(O2)C(=C(C=C3Cl)Cl)Cl)Cl)Cl", "cid": 55116, "name": "Compound_55116", "mw": 340.42 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=C2C(=C(C=C3)Cl)Cl", "cid": 55117, "name": "Compound_55117", "mw": 271.53 }, { "smiles": "C1=CC2=C(C(=C1)Cl)C3=C(O2)C=CC(=C3Cl)Cl", "cid": 55118, "name": "Compound_55118", "mw": 271.53 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C2C(=CC(=C3)Cl)Cl", "cid": 55119, "name": "Compound_55119", "mw": 271.53 }, { "smiles": "C1=CC2=C(C(=C1)Cl)C3=C(O2)C=C(C=C3Cl)Cl", "cid": 55120, "name": "Compound_55120", "mw": 271.53 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=C(C=CC(=C23)Cl)Cl", "cid": 55121, "name": "Compound_55121", "mw": 271.53 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=C2C=C(C=C3Cl)Cl", "cid": 55122, "name": "Compound_55122", "mw": 271.53 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C2C=CC(=C3Cl)Cl", "cid": 55123, "name": "Compound_55123", "mw": 271.53 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=C2C=CC(=C3Cl)Cl", "cid": 55124, "name": "Compound_55124", "mw": 271.53 }, { "smiles": "C1=CC2=C(C=C1Cl)C3=C(O2)C(=C(C=C3)Cl)Cl", "cid": 55125, "name": "Compound_55125", "mw": 271.53 }, { "smiles": "C1=CC2=C(C3=C(O2)C(=C(C=C3)Cl)Cl)C(=C1)Cl", "cid": 55126, "name": "Compound_55126", "mw": 271.53 }, { "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl", "cid": 55127, "name": "Compound_55127", "mw": 340.42 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl", "cid": 55128, "name": "Compound_55128", "mw": 340.42 }, { "smiles": "C1=CC2=C(C(=C1)Cl)C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "cid": 55129, "name": "Compound_55129", "mw": 340.42 }, { "smiles": "C1=CC(=C(C2=C1C3=C(O2)C(=CC(=C3Cl)Cl)Cl)Cl)Cl", "cid": 55130, "name": "Compound_55130", "mw": 340.42 }, { "smiles": "C1=C(C=C(C2=C1C3=C(C(=C(C=C3O2)Cl)Cl)Cl)Cl)Cl", "cid": 55131, "name": "Compound_55131", "mw": 340.42 }, { "smiles": "C1=CC(=C2C(=C1Cl)C3=C(C(=C(C=C3O2)Cl)Cl)Cl)Cl", "cid": 55132, "name": "Compound_55132", "mw": 340.42 }, { "smiles": "C1=C(C=C(C2=C1OC3=CC(=C(C(=C32)Cl)Cl)Cl)Cl)Cl", "cid": 55133, "name": "Compound_55133", "mw": 340.42 }, { "smiles": "C1=CC(=C(C2=C1OC3=CC(=C(C(=C32)Cl)Cl)Cl)Cl)Cl", "cid": 55134, "name": "Compound_55134", "mw": 340.42 }, { "smiles": "C1=C(C=C(C2=C1C3=C(O2)C(=C(C=C3Cl)Cl)Cl)Cl)Cl", "cid": 55135, "name": "Compound_55135", "mw": 340.42 }, { "smiles": "C1=CC(=C(C2=C1OC3=C2C=C(C=C3Cl)Cl)Cl)Cl", "cid": 55136, "name": "Compound_55136", "mw": 305.97 }, { "smiles": "C1=CC2=C(C=C1Cl)OC3=C2C(=C(C=C3Cl)Cl)Cl", "cid": 55137, "name": "Compound_55137", "mw": 305.98 }, { "smiles": "CCCC(=O)N(CSP(=S)(OC)OC)C1=CC=CC=C1Cl", "cid": 55138, "name": "Compound_55138", "mw": 367.86 }, { "smiles": "CCOC(=O)N1CCC(=CC1)N2C3=CC=CC=C3NC2=O", "cid": 55139, "name": "Compound_55139", "mw": 287.32 }, { "smiles": "CN(C)C1=CC(=O)C2=C(O1)C=CC(=C2)C3=CC=CC=C3", "cid": 55140, "name": "Compound_55140", "mw": 265.31 }, { "smiles": "CCN(C)C1=CC(=O)C2=C(O1)C=CC(=C2)C3=CC=CC=C3", "cid": 55141, "name": "Compound_55141", "mw": 279.34 }, { "smiles": "CN(C)C1=CC(=O)C2=C(O1)C(=CC=C2)C3=CC=CC=C3", "cid": 55142, "name": "Compound_55142", "mw": 265.31 }, { "smiles": "CCN(CC)C1=CC(=O)C2=C(O1)C(=CC=C2)C3=CC=CC=C3", "cid": 55143, "name": "Compound_55143", "mw": 293.37 }, { "smiles": "CCN(C)C1=CC(=O)C2=C(O1)C(=CC=C2)C3=CC=CC=C3", "cid": 55144, "name": "Compound_55144", "mw": 279.34 }, { "smiles": "C=CSCCC(C(=O)O)N", "cid": 55145, "name": "Compound_55145", "mw": 161.23 }, { "smiles": "CCOC(=O)NCC1(CCNCC1)C2=CC=CC=C2", "cid": 55146, "name": "Compound_55146", "mw": 262.35 }, { "smiles": "CCC1=C(NC2=C1C([C@@H]3CN(CC[C@H]3C2)C)O)C", "cid": 55147, "name": "Compound_55147", "mw": 248.37 }, { "smiles": "CC1=C(C2=C(C=C(C=C2)OC)SC3=CC=CC=C13)C4=CC=CC=C4", "cid": 55148, "name": "Compound_55148", "mw": 330.45 }, { "smiles": "CCC1=C(C2=C(C=C(C=C2)OCC=C)OC3=CC=CC=C31)C4=CC=CC=C4", "cid": 55149, "name": "Compound_55149", "mw": 354.45 }, { "smiles": "C1C(=CC2=CC=CC=C2O1)C(=O)NCCC3=CC=CC=C3", "cid": 55150, "name": "Compound_55150", "mw": 279.34 }, { "smiles": "C1C(=CC2=CC=CC=C2O1)C(=O)NC3=CN=CC=C3", "cid": 55151, "name": "Compound_55151", "mw": 252.27 }, { "smiles": "CCN(CC)C(=O)C1=CC2=CC=CC=C2OC1", "cid": 55152, "name": "Compound_55152", "mw": 231.29 }, { "smiles": "C1C(=CC2=CC=CC=C2O1)C(=O)NCC(C3=CC=CC=C3)O", "cid": 55153, "name": "Compound_55153", "mw": 295.34 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC2=CC=CC=C2OC1", "cid": 55154, "name": "Compound_55154", "mw": 274.36 }, { "smiles": "CCCCNC(=O)C1=CC2=CC=CC=C2OC1", "cid": 55155, "name": "Compound_55155", "mw": 231.29 }, { "smiles": "C1C(=CC2=C(O1)C=CC(=C2)Cl)C(=O)N", "cid": 55156, "name": "Compound_55156", "mw": 209.63 }, { "smiles": "C1C(=CC2=C(O1)C(=CC(=C2)Cl)Cl)C(=O)N", "cid": 55157, "name": "Compound_55157", "mw": 244.08 }, { "smiles": "COC1=CC=CC2=C1OCC(=C2)C(=O)N", "cid": 55158, "name": "Compound_55158", "mw": 205.21 }, { "smiles": "COC1=C(C=C(C=C1)CCNC(=O)C2=CC3=C(C(=CC=C3)OC)OC2)OC", "cid": 55159, "name": "Compound_55159", "mw": 369.42 }, { "smiles": "C[NH+](CCC1=CC=CC=C1)C2=CC3=CC=CC=C3OC2.[Cl-]", "cid": 55160, "name": "Compound_55160", "mw": 301.82 }, { "smiles": "CN(CCC1=CC=CC=C1)C2=CC3=CC=CC=C3OC2", "cid": 55161, "name": "Compound_55161", "mw": 265.36 }, { "smiles": "CC[N+](C)(CC)C1C=CC2=CC=CC=C2O1.[Cl-]", "cid": 55162, "name": "Compound_55162", "mw": 253.77 }, { "smiles": "CCN(CC)CCNC(=O)C(C1=CC=CC=C1)NC2=CC(=CC=C2)Cl", "cid": 55165, "name": "Compound_55165", "mw": 359.9 }, { "smiles": "CN(C)CCNC(=O)C(C1=CC=CC=C1)NC2=CC=C(C=C2)Cl", "cid": 55166, "name": "Compound_55166", "mw": 331.85 }, { "smiles": "CCN(CC)CCNC(=O)C(C1=CC=CC=C1)NC2=CC=C(C=C2)Cl", "cid": 55167, "name": "Compound_55167", "mw": 359.9 }, { "smiles": "CN(C)CCOC(=O)C(C1=CC=CC=C1)NC2=CC=CC=C2", "cid": 55170, "name": "Compound_55170", "mw": 298.39 }, { "smiles": "CCN(CC)CCOC(=O)C(C1=CC=CC=C1)NC2=CC=CC=C2", "cid": 55172, "name": "Compound_55172", "mw": 326.44 }, { "smiles": "CCOC1=CC=C(C=C1)NC(C2=CC=CC=C2)C(=O)OCCN(C)C", "cid": 55174, "name": "Compound_55174", "mw": 342.44 }, { "smiles": "CCOC(=O)NC1=CC=CC=C1OCC(CNC(C)C)O", "cid": 55175, "name": "Compound_55175", "mw": 296.37 }, { "smiles": "CCCCC1=NC(=C(N1)Cl)C=O", "cid": 55176, "name": "Compound_55176", "mw": 186.64 }, { "smiles": "C1CCN(CC1)C(=O)C2CC[NH+](CC2)C3=CC=CC=C3.[Cl-]", "cid": 55177, "name": "Compound_55177", "mw": 308.85 }, { "smiles": "C1CCN(CC1)C(=O)C2CCN(CC2)C3=CC=CC=C3", "cid": 55178, "name": "Compound_55178", "mw": 272.39 }, { "smiles": "CC1=C2C3=CC=CC=C3[C@H]([C@H](C2=NC4=CC=CC=C14)O)O", "cid": 55179, "name": "Compound_55179", "mw": 277.32 }, { "smiles": "CC1=C2C=CC3=C(C2=NC4=CC=CC=C14)C=CC(=C3)OC", "cid": 55180, "name": "Compound_55180", "mw": 273.34 }, { "smiles": "CC1=C2C=CC3=C(C2=NC4=CC=CC=C14)C=CC=C3OC(=O)C", "cid": 55181, "name": "Compound_55181", "mw": 301.35 }, { "smiles": "C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl", "cid": 55182, "name": "Compound_55182", "mw": 461.82 }, { "smiles": "CN1CCN(CC1CC2=CNC3=CC=CC=C32)CCCC(=O)C4=CC=C(C=C4)F", "cid": 55183, "name": "Compound_55183", "mw": 393.51 }, { "smiles": "CN(CCCC(=O)C1=CC=C(C=C1)F)CCN2CCC3=C(C2)NC4=CC=CC=C34", "cid": 55184, "name": "Compound_55184", "mw": 393.51 }, { "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O", "cid": 55185, "name": "Compound_55185", "mw": 749.0 }, { "smiles": "C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N[C@H](CCC2=CC=CC=C2)C(=O)O)C(=O)O.O.O", "cid": 55186, "name": "Compound_55186", "mw": 441.53 }, { "smiles": "C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N[C@H](CCC2=CC=CC=C2)C(=O)O)C(=O)O", "cid": 55187, "name": "Compound_55187", "mw": 405.5 }, { "smiles": "C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C", "cid": 55188, "name": "Compound_55188", "mw": 521.44 }, { "smiles": "CCCCCC(C=CC=O)OO", "cid": 55189, "name": "Compound_55189", "mw": 172.22 }, { "smiles": "CC1(CC(=O)N(C(=O)C1)CCCCN2CCN(CC2)C3=NC=CC=N3)C.Cl", "cid": 55190, "name": "Compound_55190", "mw": 395.94 }, { "smiles": "CC1(CC(=O)N(C(=O)C1)CCCCN2CCN(CC2)C3=NC=CC=N3)C", "cid": 55191, "name": "Compound_55191", "mw": 359.47 }, { "smiles": "CCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O", "cid": 55192, "name": "Compound_55192", "mw": 284.36 }, { "smiles": "COC1=C(C=C(C=C1)CCNC2CC3=CC=CC=C3OC2)OC", "cid": 55193, "name": "Compound_55193", "mw": 313.4 }, { "smiles": "CC1(C2=C(C=CC(=C2)Cl)OC3=CC=CC=C3S1)CCC[NH+](C)C.C(=O)(C(=O)[O-])O", "cid": 55194, "name": "Compound_55194", "mw": 437.95 }, { "smiles": "CC1(C2=C(C=CC(=C2)Cl)OC3=CC=CC=C3S1)CCCN(C)C", "cid": 55195, "name": "Compound_55195", "mw": 347.91 }, { "smiles": "CC(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]", "cid": 55196, "name": "Compound_55196", "mw": 241.11 }, { "smiles": "CC1(C(OO1)(C)CO)C", "cid": 55198, "name": "Compound_55198", "mw": 132.16 }, { "smiles": "CCCN1CCO[C@@H]2[C@@H]1C[C@@H]3CNC4=CC=CC2=C34", "cid": 55199, "name": "Compound_55199", "mw": 258.37 }, { "smiles": "CN1CCOC2C1CC3=C([NH2+]C4=CC=CC2=C34)Br.C(=O)(C(=O)[O-])O", "cid": 55200, "name": "Compound_55200", "mw": 397.23 }, { "smiles": "CN1CCOC2C1CC3=C(NC4=CC=CC2=C34)Br", "cid": 55201, "name": "Compound_55201", "mw": 307.19 }, { "smiles": "CN(CC1=CC=C(C=C1)OC)N=O", "cid": 55202, "name": "Compound_55202", "mw": 180.21 }, { "smiles": "CN(CC1=CC=C(C=C1)F)N=O", "cid": 55203, "name": "Compound_55203", "mw": 168.17 }, { "smiles": "CN(CC1=CC=C(C=C1)Cl)N=O", "cid": 55204, "name": "Compound_55204", "mw": 184.63 }, { "smiles": "CN(CC1=CC=C(C=C1)C#N)N=O", "cid": 55205, "name": "Compound_55205", "mw": 175.19 }, { "smiles": "CN(CC1=CC=C(C=C1)[N+](=O)[O-])N=O", "cid": 55206, "name": "Compound_55206", "mw": 195.18 }, { "smiles": "CCN(CC)CCOC1=CC=CC=C1C=NC2=CC=CC=C2", "cid": 55207, "name": "Compound_55207", "mw": 296.41 }, { "smiles": "COC1=C(C=C2C(N(CCC2=C1)CNC3=CC(=CC=C3)Cl)CC4=CNC5=CC=CC=C54)OC", "cid": 55213, "name": "Compound_55213", "mw": 461.99 }, { "smiles": "CC1=CC=CC=C1NCN2CCC3=CC(=C(C=C3C2CC4=CNC5=CC=CC=C54)OC)OC", "cid": 55214, "name": "Compound_55214", "mw": 441.58 }, { "smiles": "COC1=C(C=C2C(N(CCC2=C1)CNC3=CC=CC=N3)CC4=CNC5=CC=CC=C54)OC", "cid": 55215, "name": "Compound_55215", "mw": 428.54 }, { "smiles": "CCN1CCC[C@@H]1CNC(=O)C2=C(C(=CC(=C2OC)Cl)Cl)O", "cid": 55216, "name": "Compound_55216", "mw": 347.24 }, { "smiles": "CCC1=C(C(=C(C=C1)OC)C(=O)NC[C@@H]2CCCN2CC)O", "cid": 55217, "name": "Compound_55217", "mw": 306.41 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1(CC1)SC2=CC=CC=C2.[Cl-]", "cid": 55218, "name": "Compound_55218", "mw": 329.89 }, { "smiles": "CCN(CC)CCOC(=O)C1(CC1)SC2=CC=CC=C2", "cid": 55219, "name": "Compound_55219", "mw": 293.43 }, { "smiles": "CC1=C2C(=CC=C1)C=CC3=C2C4=CC=CC=C4S3", "cid": 55220, "name": "Compound_55220", "mw": 248.35 }, { "smiles": "CC1=CC2=C(C=C1)C3=C(C=C2)SC4=CC=CC=C43", "cid": 55221, "name": "Compound_55221", "mw": 248.35 }, { "smiles": "CC1=CC=C(C=C1)NCN2CCC3=CC(=C(C=C3C2CC4=CNC5=CC=CC=C54)OC)OC", "cid": 55222, "name": "Compound_55222", "mw": 441.58 }, { "smiles": "C1=CC(=C(C(=C1)OCC2=CC=C(C=C2)C(=O)O)C=O)O", "cid": 55223, "name": "Compound_55223", "mw": 272.26 }, { "smiles": "CC(C)OC1=CC=C(C=C1)N=C(C)NC2=CC=CC=C2", "cid": 55224, "name": "Compound_55224", "mw": 268.36 }, { "smiles": "CC(C)OC1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)OC(C)C)C", "cid": 55225, "name": "Compound_55225", "mw": 326.44 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)OC(C)C)C", "cid": 55226, "name": "Compound_55226", "mw": 312.41 }, { "smiles": "CCOC1=CC=CC=C1NC(=NC2=CC=CC=C2OC(C)C)C", "cid": 55227, "name": "Compound_55227", "mw": 312.41 }, { "smiles": "CC(C)OC1=CC=C(C=C1)NC(=NC2=CC=CC=C2OC(C)C)C", "cid": 55228, "name": "Compound_55228", "mw": 326.44 }, { "smiles": "CC(C)OC1=CC=C(C=C1)N=C(C)NC2=CC3=CC=CC=C3C=C2", "cid": 55229, "name": "Compound_55229", "mw": 318.42 }, { "smiles": "CC1=C(C(=CC=C1)C)N(CCCN(C)C)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC", "cid": 55230, "name": "Compound_55230", "mw": 426.56 }, { "smiles": "CC1=C(C(=CC=C1)C)N(CC(C)CN(C)C)C(=O)CC2=CC=CC=C2", "cid": 55231, "name": "Compound_55231", "mw": 338.5 }, { "smiles": "C1CN(CCN1CCCOC2=CC=CC=C2C=O)C3=CC=CC=C3", "cid": 55232, "name": "Compound_55232", "mw": 324.42 }, { "smiles": "C1CN(CCN1CCCOC2=CC=CC(=C2)C=O)C3=CC=CC=C3", "cid": 55233, "name": "Compound_55233", "mw": 324.42 }, { "smiles": "C1CN(CCN1CCCOC2=CC=C(C=C2)C=O)C3=CC=CC=C3", "cid": 55234, "name": "Compound_55234", "mw": 324.42 }, { "smiles": "C1CC2=C(C=CC(=C2)OCCCN3CCN(CC3)C4=CC=CC=C4)C(=O)C1.Cl.Cl", "cid": 55235, "name": "Compound_55235", "mw": 437.41 }, { "smiles": "C1CC2=C(C=CC(=C2)OCCCN3CCN(CC3)C4=CC=CC=C4)C(=O)C1", "cid": 55236, "name": "Compound_55236", "mw": 364.49 }, { "smiles": "C1CC2=C(C=C(C=C2)OCCCN3CCN(CC3)C4=CC=CC=C4)C(=O)C1", "cid": 55237, "name": "Compound_55237", "mw": 364.49 }, { "smiles": "COC1=CC=C(C=C1)N2CCN(CC2)CCCOC3=CC=CC(=C3)C=O", "cid": 55238, "name": "Compound_55238", "mw": 354.45 }, { "smiles": "COC1=CC=C(C=C1)N2CCN(CC2)CCCOC3=CC=C(C=C3)C=O", "cid": 55239, "name": "Compound_55239", "mw": 354.45 }, { "smiles": "C1CN(CCN1CCCOC2=CC=CC(=C2)C=O)C3=CC=C(C=C3)Cl", "cid": 55240, "name": "Compound_55240", "mw": 358.87 }, { "smiles": "C1CN(CCN1CCCOC2=CC=CC(=C2)C=O)C3=CC=CC(=C3)C(F)(F)F.Cl.Cl", "cid": 55241, "name": "Compound_55241", "mw": 465.34 }, { "smiles": "C1CN(CCN1CCCOC2=CC=CC(=C2)C=O)C3=CC=CC(=C3)C(F)(F)F", "cid": 55242, "name": "Compound_55242", "mw": 392.42 }, { "smiles": "C1CN(CCN1CCCOC2=CC=C(C=C2)C=O)C3=CC=CC(=C3)C(F)(F)F", "cid": 55243, "name": "Compound_55243", "mw": 392.42 }, { "smiles": "CCCOC1=C(C(=O)C2=CC=CC=C2C1=O)Cl", "cid": 55244, "name": "Compound_55244", "mw": 250.68 }, { "smiles": "CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O", "cid": 55245, "name": "Compound_55245", "mw": 429.6 }, { "smiles": "CC1=CC(=CC=C1)OC(=O)N(C)S(=O)OCCC2=CC=CC=N2", "cid": 55246, "name": "Compound_55246", "mw": 334.4 }, { "smiles": "CC1=CC(=CC=C1)OC(=O)N(C)S(=O)OCC2=CC=CC=N2", "cid": 55247, "name": "Compound_55247", "mw": 320.37 }, { "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)N(C)S(=O)OCC2=CC=CC=N2", "cid": 55248, "name": "Compound_55248", "mw": 348.42 }, { "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)N(C)S(=O)OCCC2=CC=CC=N2", "cid": 55249, "name": "Compound_55249", "mw": 362.45 }, { "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)N(C)S(=O)OCCCC2=CN=CC=C2", "cid": 55250, "name": "Compound_55250", "mw": 376.48 }, { "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)O", "cid": 55251, "name": "Compound_55251", "mw": 266.22 }, { "smiles": "CC[NH+](CC)CCOC1=CC=C(C=C1)C2C(C(OC3=C2C=CC(=C3)OC)(C)C)C4=CC=CC=C4.[Cl-]", "cid": 55252, "name": "Compound_55252", "mw": 496.09 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C2C(C(OC3=C2C=CC(=C3)OC)(C)C)C4=CC=CC=C4", "cid": 55253, "name": "Compound_55253", "mw": 459.63 }, { "smiles": "CC1(C(C(C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCC[NH+](C)C)C4=CC=CC=C4)C.[Cl-]", "cid": 55254, "name": "Compound_55254", "mw": 468.04 }, { "smiles": "CC1(C(C(C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCCN(C)C)C4=CC=CC=C4)C", "cid": 55255, "name": "Compound_55255", "mw": 431.58 }, { "smiles": "C1=C2C(=NC(=N1)N)N(C=N2)COCCO", "cid": 55256, "name": "Compound_55256", "mw": 209.21 }, { "smiles": "C[C@@H](C(=O)NNCC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31)N", "cid": 55257, "name": "Compound_55257", "mw": 342.42 }, { "smiles": "C1CC2=C3C1=CC=CC3=CC(=C2)C=O", "cid": 55258, "name": "Compound_55258", "mw": 182.22 }, { "smiles": "CN(C)C1=CC=C(C=C1)[Te](=O)C2=CC=C(C=C2)F", "cid": 55259, "name": "Compound_55259", "mw": 358.87 }, { "smiles": "CC(=O)N1C=CC=C1Cl", "cid": 55260, "name": "Compound_55260", "mw": 143.57 }, { "smiles": "CC(=O)N1C=CC=C1Br", "cid": 55261, "name": "Compound_55261", "mw": 188.02 }, { "smiles": "C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)N=[N+]=[N-]", "cid": 55262, "name": "Compound_55262", "mw": 253.22 }, { "smiles": "CCC1=C(NC(=O)N1)C(=O)C2=CC=NC=C2", "cid": 55263, "name": "Compound_55263", "mw": 217.23 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N=C3C4=C(C=CC(=C4)Cl)N(C3=O)C", "cid": 55268, "name": "Compound_55268", "mw": 461.91 }, { "smiles": "CCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N=C3C4=C(C=CC(=C4)Cl)N(C3=O)C", "cid": 55269, "name": "Compound_55269", "mw": 475.93 }, { "smiles": "CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N=C3C4=C(C=CC(=C4)Cl)N(C3=O)C", "cid": 55270, "name": "Compound_55270", "mw": 489.96 }, { "smiles": "COC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N=C3C4=C(C=CC(=C4)Cl)N(C3=O)CN5CCOCC5", "cid": 55271, "name": "Compound_55271", "mw": 532.98 }, { "smiles": "COC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N=C3C4=C(C=CC(=C4)Cl)N(C3=O)CN5CCCCC5", "cid": 55272, "name": "Compound_55272", "mw": 531.01 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N=C3C4=C(C=CC(=C4)Cl)N(C3=O)CN5CCOCC5", "cid": 55273, "name": "Compound_55273", "mw": 547.01 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N=C3C4=C(C=CC(=C4)Cl)N(C3=O)CN5CCCCC5", "cid": 55274, "name": "Compound_55274", "mw": 545.04 }, { "smiles": "CCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N=C3C4=C(C=CC(=C4)Cl)N(C3=O)CN5CCOCC5", "cid": 55275, "name": "Compound_55275", "mw": 561.04 }, { "smiles": "CCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N=C3C4=C(C=CC(=C4)Cl)N(C3=O)CN5CCCCC5", "cid": 55276, "name": "Compound_55276", "mw": 559.07 }, { "smiles": "CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N=C3C4=C(C=CC(=C4)Cl)N(C3=O)CN5CCOCC5", "cid": 55277, "name": "Compound_55277", "mw": 575.07 }, { "smiles": "CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N=C3C4=C(C=CC(=C4)Cl)N(C3=O)CN5CCCCC5", "cid": 55278, "name": "Compound_55278", "mw": 573.09 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C(=CC4=CC=CC=C34)O", "cid": 55279, "name": "Compound_55279", "mw": 244.29 }, { "smiles": "CN1C2=C(C=C(C=C2)Cl)C(=NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)OC)C1=O", "cid": 55280, "name": "Compound_55280", "mw": 447.88 }, { "smiles": "CC#CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O", "cid": 55281, "name": "Compound_55281", "mw": 282.25 }, { "smiles": "CC1=CC(=CC=C1)OC(=O)N(C)S(=O)OCCCC2=CC=CC=N2", "cid": 55282, "name": "Compound_55282", "mw": 348.42 }, { "smiles": "CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl", "cid": 55283, "name": "Compound_55283", "mw": 705.65 }, { "smiles": "CCCOC1=CC=C(C=C1)N(CCCl)CCCl", "cid": 55284, "name": "Compound_55284", "mw": 276.21 }, { "smiles": "C1CN(CCN1CCCC2(OCCO2)C3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5", "cid": 55285, "name": "Compound_55285", "mw": 442.6 }, { "smiles": "CC(C(=O)C1CCCN1C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O.O.O", "cid": 55286, "name": "Compound_55286", "mw": 384.43 }, { "smiles": "CC(C(=O)C1CCCN1C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O", "cid": 55287, "name": "Compound_55287", "mw": 348.4 }, { "smiles": "COC1=C(OC2=C1C3=CC=CC=C3C=C2)[N+](=O)[O-]", "cid": 55288, "name": "Compound_55288", "mw": 243.22 }, { "smiles": "C1=CC(=CC=C1N(C=O)O)[N+](=O)[O-]", "cid": 55289, "name": "Compound_55289", "mw": 182.13 }, { "smiles": "C1=CC(=C(C2=C1OC3=CC(=C(C=C32)Br)Br)Br)Br", "cid": 55290, "name": "Compound_55290", "mw": 483.78 }, { "smiles": "C1=CC2=C(C=C1Br)C3=C(O2)C=CC(=C3Br)Br", "cid": 55291, "name": "Compound_55291", "mw": 404.88 }, { "smiles": "C1=CC2=C(C=C1Br)C3=CC(=C(C=C3O2)Br)Br", "cid": 55292, "name": "Compound_55292", "mw": 404.88 }, { "smiles": "C1=CC=C2C(=C1)C3=C(O2)C=CC=C3Cl", "cid": 55293, "name": "Compound_55293", "mw": 202.64 }, { "smiles": "CCOC(=O)C(=O)NC1=NC2=C(S1)C=C(C=C2)C", "cid": 55294, "name": "Compound_55294", "mw": 264.31 }, { "smiles": "CCOC(=O)C(=O)NC1=NC2=C(S1)C=C(C=C2)Br", "cid": 55295, "name": "Compound_55295", "mw": 329.18 }, { "smiles": "COC(=O)CC(CN)C1=CC=CC=C1", "cid": 55296, "name": "Compound_55296", "mw": 193.25 }, { "smiles": "CN(C)CCCC1(C2=CC=CC=C2CSC3=CC=CC=C31)C4=CC=CC=C4", "cid": 55298, "name": "Compound_55298", "mw": 373.57 }, { "smiles": "CN(C)CCCC1=CC2=C(C=C1)C(C3=CC=CC=C3CS2)C4=CC=CC=C4", "cid": 55300, "name": "Compound_55300", "mw": 373.57 }, { "smiles": "CCCCNC(CC)C(=O)NC1=CC(=CC=C1)Cl", "cid": 55301, "name": "Compound_55301", "mw": 268.79 }, { "smiles": "C(CCl)OCC(=CCl)Cl", "cid": 55302, "name": "Compound_55302", "mw": 189.47 }, { "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C([C@]4([C@H]5C6OC(=O)C)OC(=O)C)OC(=O)C)OC)OC(=O)C)C(CC2OC(=O)C)OC)OC)COC", "cid": 55303, "name": "Compound_55303", "mw": 709.79 }, { "smiles": "CCN(CC)CCNC(=O)N(CCS(=O)(=O)C1=CC=CC=C1)C(C)C", "cid": 55304, "name": "Compound_55304", "mw": 369.53 }, { "smiles": "CC(C)NC(C)CC1=CC=C(C=C1)I.Cl", "cid": 55305, "name": "Compound_55305", "mw": 339.65 }, { "smiles": "CC1(SCCS1)C2=CC=CS2", "cid": 55306, "name": "Compound_55306", "mw": 202.37 }, { "smiles": "B(C1=CC(=C(C=C1)C(=O)O)N)(O)O", "cid": 55307, "name": "Compound_55307", "mw": 180.96 }, { "smiles": "COC(=O)CN(CCN(CC1=CC=CC=C1O)CC(=O)OC)CC2=CC=CC=C2O", "cid": 55308, "name": "Compound_55308", "mw": 416.47 }, { "smiles": "COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3CC4CCN3C[C@@H]4C=C)O.Cl.Cl", "cid": 55309, "name": "Compound_55309", "mw": 397.35 }, { "smiles": "[C@@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O", "cid": 55310, "name": "Compound_55310", "mw": 420.09 }, { "smiles": "C1COCC[NH+]1CCOC(=O)C2=CSC3=CC=CC=C32.[Cl-]", "cid": 55311, "name": "Compound_55311", "mw": 327.83 }, { "smiles": "C1COCCN1CCOC(=O)C2=CSC3=CC=CC=C32", "cid": 55312, "name": "Compound_55312", "mw": 291.37 }, { "smiles": "CC(C)(COC(=O)C1=CSC2=CC=CC=C21)[NH+](C)C.[Cl-]", "cid": 55313, "name": "Compound_55313", "mw": 313.85 }, { "smiles": "CC(C)(COC(=O)C1=CSC2=CC=CC=C21)N(C)C", "cid": 55314, "name": "Compound_55314", "mw": 277.39 }, { "smiles": "CC[NH+](CC)CCNC(=O)C1=CSC2=CC=CC=C21.[Cl-]", "cid": 55315, "name": "Compound_55315", "mw": 312.87 }, { "smiles": "CCN(CC)CCNC(=O)C1=CSC2=CC=CC=C21", "cid": 55316, "name": "Compound_55316", "mw": 276.41 }, { "smiles": "C1=C(NC(=O)NC1=O)C(=O)[O-].C1=C(NC(=O)NC1=O)C(=O)[O-].[Fe+2]", "cid": 55317, "name": "Compound_55317", "mw": 366.02 }, { "smiles": "CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)CCO)C=CC(=C3)F.Cl.Cl", "cid": 55318, "name": "Compound_55318", "mw": 538.54 }, { "smiles": "CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)CCO)C=CC(=C3)F", "cid": 55319, "name": "Compound_55319", "mw": 465.62 }, { "smiles": "CCS[C@@]1(CCC2C1(CC([C@]3(C2CCC4=CC(=O)C=CC43C)F)O)C)SC", "cid": 55320, "name": "Compound_55320", "mw": 410.62 }, { "smiles": "CCCCCC(C(CCl)Cl)Cl", "cid": 55322, "name": "Compound_55322", "mw": 217.57 }, { "smiles": "CCCC(CC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O)C2=CC=CC=C2", "cid": 55323, "name": "Compound_55323", "mw": 428.57 }, { "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](C3=CC=CC=C3)NC(=O)C4=C(NC=N4)C(=O)O)C(=O)[O-])C[N+]5=CC=C(C=C5)CCS(=O)(=O)[O-].[Na+]", "cid": 55324, "name": "Compound_55324", "mw": 692.66 }, { "smiles": "CC1=CC=CC=C1C(=O)C2=CC=C(C=C2)C3=CC=CC=C3", "cid": 55326, "name": "Compound_55326", "mw": 272.35 }, { "smiles": "COC1=C(C(=C(C=C1Cl)Cl)Cl)OC", "cid": 55327, "name": "Compound_55327", "mw": 241.5 }, { "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC(CSC(=O)C)CSC(=O)C", "cid": 55328, "name": "Compound_55328", "mw": 362.49 }, { "smiles": "CC(C(C)(C)C)N=C(NC#N)NC1=CC=NC=C1.O", "cid": 55329, "name": "Compound_55329", "mw": 263.35 }, { "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C(C)C)CC", "cid": 55330, "name": "Compound_55330", "mw": 226.28 }, { "smiles": "C[C@@H](C(=O)N1CC2=CC(=C(C=C2C[C@H]1C(=O)O)OC)OC)N[C@@H](CCC3=CC=CC=C3)C(=O)O", "cid": 55331, "name": "Compound_55331", "mw": 470.52 }, { "smiles": "CCOC(=O)C1=C(C2=C(S1)CCCC2)OCC(CNC(C)C)O", "cid": 55332, "name": "Compound_55332", "mw": 341.47 }, { "smiles": "CCOC(=O)C1=C(C2=C(S1)CCCC2)OCC(C[NH2+]C(C)(C)C)O.[Cl-]", "cid": 55333, "name": "Compound_55333", "mw": 391.96 }, { "smiles": "CCOC(=O)C1=C(C2=C(S1)CCCC2)OCC(CNC(C)(C)C)O", "cid": 55334, "name": "Compound_55334", "mw": 355.5 }, { "smiles": "CCOC(=O)[C@@]1(C[C@@H]1C[NH+]2CCCC2)C3=CC=CC=C3.[Cl-]", "cid": 55335, "name": "Compound_55335", "mw": 309.84 }, { "smiles": "CCOC(=O)[C@@]1(C[C@@H]1CN2CCCC2)C3=CC=CC=C3", "cid": 55336, "name": "Compound_55336", "mw": 273.38 }, { "smiles": "CCOC(=O)[C@@]1(C[C@@H]1C[NH2+]C)C2=CC=CC=C2.[Cl-]", "cid": 55337, "name": "Compound_55337", "mw": 269.77 }, { "smiles": "CCOC(=O)[C@@]1(C[C@@H]1C[NH2+]CC2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 55339, "name": "Compound_55339", "mw": 345.87 }, { "smiles": "CCOC(=O)[C@@]1(C[C@@H]1CNCC2=CC=CC=C2)C3=CC=CC=C3", "cid": 55340, "name": "Compound_55340", "mw": 309.41 }, { "smiles": "CCOC(=O)[C@@]1(C[C@@H]1CN(C(C)C)C(C)C)C2=CC=CC=C2", "cid": 55342, "name": "Compound_55342", "mw": 303.45 }, { "smiles": "CCOC(=O)[C@@]1(C[C@@H]1C[NH+](C)CCC2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 55343, "name": "Compound_55343", "mw": 373.92 }, { "smiles": "CCCC[NH+](C)C[C@H]1C[C@@]1(C2=CC=CC=C2)C(=O)OCC.[Cl-]", "cid": 55345, "name": "Compound_55345", "mw": 325.88 }, { "smiles": "CCCCN(C)C[C@H]1C[C@@]1(C2=CC=CC=C2)C(=O)OCC", "cid": 55346, "name": "Compound_55346", "mw": 289.42 }, { "smiles": "C[NH+](C)C[C@H]1C[C@@]1(C2=CC=CC=C2)C(=O)OC.[Cl-]", "cid": 55347, "name": "Compound_55347", "mw": 269.77 }, { "smiles": "CN(C)C[C@H]1C[C@@]1(C2=CC=CC=C2)C(=O)OC", "cid": 55348, "name": "Compound_55348", "mw": 233.31 }, { "smiles": "CCCOC(=O)[C@@]1(C[C@@H]1CN(C)C)C2=CC=CC=C2", "cid": 55350, "name": "Compound_55350", "mw": 261.36 }, { "smiles": "CC(C)OC(=O)[C@@]1(C[C@@H]1C[NH+](C)C)C2=CC=CC=C2.[Cl-]", "cid": 55351, "name": "Compound_55351", "mw": 297.83 }, { "smiles": "CC(C)OC(=O)[C@@]1(C[C@@H]1CN(C)C)C2=CC=CC=C2", "cid": 55352, "name": "Compound_55352", "mw": 261.37 }, { "smiles": "CCOC(=O)[C@@]1(C[C@@H]1C[NH+](C)C)C2=CC=C(C=C2)Cl.[Cl-]", "cid": 55355, "name": "Compound_55355", "mw": 318.24 }, { "smiles": "CCOC(=O)[C@@]1(C[C@@H]1CN(C)C)C2=CC=C(C=C2)Cl", "cid": 55356, "name": "Compound_55356", "mw": 281.78 }, { "smiles": "CCOC(=O)[C@@]1(C[C@@H]1C[NH+](C)C)C2=CC=C(C=C2)OC.[Cl-]", "cid": 55357, "name": "Compound_55357", "mw": 313.83 }, { "smiles": "CCOC(=O)[C@@]1(C[C@@H]1CN(C)C)C2=CC=C(C=C2)OC", "cid": 55358, "name": "Compound_55358", "mw": 277.36 }, { "smiles": "CCOC(=O)[C@@]1(C[C@@H]1C[NH+](C)C)C2=CC=C(C=C2)F.[Cl-]", "cid": 55359, "name": "Compound_55359", "mw": 301.79 }, { "smiles": "CCOC(=O)[C@@]1(C[C@@H]1CN(C)C)C2=CC=C(C=C2)F", "cid": 55360, "name": "Compound_55360", "mw": 265.33 }, { "smiles": "C(CCCN=C(N)N)CCC(=O)NC(C(=O)NCCCCNCCCN)O.Cl.Cl.Cl", "cid": 55361, "name": "Compound_55361", "mw": 496.91 }, { "smiles": "C(CCCN=C(N)N)CCC(=O)NC(C(=O)NCCCCNCCCN)O", "cid": 55362, "name": "Compound_55362", "mw": 387.53 }, { "smiles": "C[C@@H](C(=O)O)NC(=O)C(C)NN=O", "cid": 55363, "name": "Compound_55363", "mw": 189.17 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C(=O)OC2(C1)CCCC2)C.[Cl-]", "cid": 55364, "name": "Compound_55364", "mw": 345.87 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C(=O)OC2(C1)CCCC2)C", "cid": 55365, "name": "Compound_55365", "mw": 309.41 }, { "smiles": "CC1=C(CC2(CCCC2)OC1=O)C(=O)OCCC[NH+](C)C.[Cl-]", "cid": 55366, "name": "Compound_55366", "mw": 331.84 }, { "smiles": "CC1=C(CC2(CCCC2)OC1=O)C(=O)OCCCN(C)C", "cid": 55367, "name": "Compound_55367", "mw": 295.38 }, { "smiles": "CC(C)(CO)C(C(=O)NCCC(=O)O)O.C(CC(=O)O)CN.[Cu]", "cid": 55368, "name": "Compound_55368", "mw": 385.9 }, { "smiles": "CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCCC(=O)O)O", "cid": 55369, "name": "Compound_55369", "mw": 304.34 }, { "smiles": "B1(OCP(=O)(CO1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 55371, "name": "Compound_55371", "mw": 272.05 }, { "smiles": "CCCC(O)P(=S)(C1=CC=CC=C1)C(CCC)O", "cid": 55372, "name": "Compound_55372", "mw": 286.38 }, { "smiles": "CC1=CC=C(C=C1)NCP(CNC2=CC=C(C=C2)C)CNC3=CC=C(C=C3)C", "cid": 55373, "name": "Compound_55373", "mw": 391.5 }, { "smiles": "B(CNC1=CC=CC=C1)(CNC2=CC=CC=C2)C3=CC=CC=C3", "cid": 55374, "name": "Compound_55374", "mw": 300.21 }, { "smiles": "CC1=CC=C(C=C1)NCP(=O)(CNC2=CC=C(C=C2)C)C3=CC=CC=C3", "cid": 55375, "name": "Compound_55375", "mw": 364.43 }, { "smiles": "CN1CCN(CC1)CC(=O)C2=CC=C(C=C2)C3CCCC3", "cid": 55377, "name": "Compound_55377", "mw": 286.42 }, { "smiles": "CCN(CC)CC(=O)C1=CC=C(C=C1)C2CCCC2", "cid": 55379, "name": "Compound_55379", "mw": 259.39 }, { "smiles": "CN(CC1=CC=CC=C1)CC(=O)C2=CC=C(C=C2)C3CCCC3", "cid": 55381, "name": "Compound_55381", "mw": 307.44 }, { "smiles": "CC(C)N(CC1=CC=CC=C1)CC(=O)C2=CC=C(C=C2)C3CCCC3", "cid": 55383, "name": "Compound_55383", "mw": 335.49 }, { "smiles": "C1CCN(CC1)CC(=O)C2=CC=C(C=C2)C3CCCC3", "cid": 55385, "name": "Compound_55385", "mw": 271.4 }, { "smiles": "C1CCC(C1)C2=CC=C(C=C2)C(=O)CN3CCOCC3", "cid": 55387, "name": "Compound_55387", "mw": 273.38 }, { "smiles": "C1CCC(C1)C2=CC=C(C=C2)C(=O)CN3CCN(CC3)CCO", "cid": 55389, "name": "Compound_55389", "mw": 316.45 }, { "smiles": "C1=CC2=CN=CN2C(=C1)CCCCCC(=O)O", "cid": 55390, "name": "Compound_55390", "mw": 232.28 }, { "smiles": "C1=CC=C(C=C1)CP2(=O)C(OC(OC2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5", "cid": 55391, "name": "Compound_55391", "mw": 440.48 }, { "smiles": "CCC(C1=C(C=C(C=C1)O)C)C(CC)C2=C(C=C(C=C2)O)C", "cid": 55392, "name": "Compound_55392", "mw": 298.43 }, { "smiles": "CC1CCCCN1CCCNCC(=O)NC2=C(C(=NN2C)C)C(=O)C3=CC=CC=C3F", "cid": 55393, "name": "Compound_55393", "mw": 429.54 }, { "smiles": "C(=C(Cl)Cl)(C(C(=O)O)(Cl)Cl)Cl", "cid": 55395, "name": "Compound_55395", "mw": 258.31 }, { "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CC(=O)C(=O)O", "cid": 55396, "name": "Compound_55396", "mw": 268.27 }, { "smiles": "CCCN1CCC[C@H]2[C@H]1CC3=C(C2)NN=C3.Cl", "cid": 55397, "name": "Compound_55397", "mw": 255.79 }, { "smiles": "CCN(CC)C1=NC(=NC(=N1)OC2=CC=C(C=C2)C(=O)OCCN(C)C)OC3=CC=C(C=C3)C(=O)OCCN(C)C", "cid": 55398, "name": "Compound_55398", "mw": 566.66 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)OC2=NC(=NC(=N2)N(CC)CC)OC3=CC=C(C=C3)C(=O)OCCN(CC)CC", "cid": 55399, "name": "Compound_55399", "mw": 622.77 }, { "smiles": "CCN(CC)CC(C)C(C)OC(=O)C1=CC=C(C=C1)OC2=NC(=NC(=N2)N(CC)CC)OC3=CC=C(C=C3)C(=O)OC(C)C(C)CN(CC)CC", "cid": 55400, "name": "Compound_55400", "mw": 706.93 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)OC2=NC(=NC(=N2)N(C3=CC=CC=C3)C4=CC=CC=C4)OC5=CC=C(C=C5)C(=O)OCCN(CC)CC", "cid": 55401, "name": "Compound_55401", "mw": 718.85 }, { "smiles": "CCN(CC)CC(C)C(C)OC(=O)C1=CC=C(C=C1)OC2=NC(=NC(=N2)N(C3=CC=CC=C3)C4=CC=CC=C4)OC5=CC=C(C=C5)C(=O)OC(C)C(C)CN(CC)CC", "cid": 55402, "name": "Compound_55402", "mw": 803.02 }, { "smiles": "CN(C)CCOC(=O)C1=CC=C(C=C1)OC2=NC(=NC(=N2)OC)OC3=CC=C(C=C3)C(=O)OCCN(C)C", "cid": 55403, "name": "Compound_55403", "mw": 525.56 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)OC2=NC(=NC(=N2)OC)OC3=CC=C(C=C3)C(=O)OCCN(CC)CC", "cid": 55404, "name": "Compound_55404", "mw": 581.67 }, { "smiles": "CCN(CC)CC(C)C(C)OC(=O)C1=CC=C(C=C1)OC2=NC(=NC(=N2)OC)OC3=CC=C(C=C3)C(=O)OC(C)C(C)CN(CC)CC", "cid": 55405, "name": "Compound_55405", "mw": 665.83 }, { "smiles": "CCC1=C(C2=C(C=C(C=C2)OCCN(C)C)OC3=CC=CC=C31)C4=CC=CC=C4", "cid": 55406, "name": "Compound_55406", "mw": 385.51 }, { "smiles": "CCC1=C(C2=C(C=C(C=C2)OCCN(C)C)SC3=CC=CC=C31)C4=CC=CC=C4", "cid": 55407, "name": "Compound_55407", "mw": 401.58 }, { "smiles": "CCC1=C(C2=C(C=C(C=C2)OCC=C)SC3=CC=CC=C31)C4=CC=CC=C4", "cid": 55409, "name": "Compound_55409", "mw": 370.52 }, { "smiles": "CCC1=C(C2=C(CCC3=CC=CC=C31)C=C(C=C2)OCC=C)C4=CC=CC=C4", "cid": 55410, "name": "Compound_55410", "mw": 366.5 }, { "smiles": "C1CN(CCN1CCCOC2=CC=CC=C2N)C3=CC=CC=C3", "cid": 55412, "name": "Compound_55412", "mw": 311.43 }, { "smiles": "C1CN(CCN1CCCOC2=CC=CC(=C2)N)C3=CC=CC=C3", "cid": 55413, "name": "Compound_55413", "mw": 311.43 }, { "smiles": "C1CN(CCN1CCCOC2=CC=C(C=C2)N)C3=CC=CC=C3", "cid": 55414, "name": "Compound_55414", "mw": 311.43 }, { "smiles": "COC1=CC=CC(=C1)N2CCN(CC2)CCCOC3=CC=C(C=C3)N", "cid": 55415, "name": "Compound_55415", "mw": 341.45 }, { "smiles": "COC1=CC=C(C=C1)N2CCN(CC2)CCCOC3=CC=C(C=C3)N", "cid": 55416, "name": "Compound_55416", "mw": 341.45 }, { "smiles": "C1CN(CCN1CCCOC2=CC=C(C=C2)N)C3=CC=C(C=C3)Cl", "cid": 55417, "name": "Compound_55417", "mw": 345.87 }, { "smiles": "C1CN(CC[NH+]1CCCOC2=CC=C(C=C2)[NH3+])C3=CC=CC(=C3)C(F)(F)F.[Cl-].[Cl-]", "cid": 55418, "name": "Compound_55418", "mw": 452.35 }, { "smiles": "C1CN(CCN1CCCOC2=CC=C(C=C2)N)C3=CC=CC(=C3)C(F)(F)F", "cid": 55419, "name": "Compound_55419", "mw": 379.43 }, { "smiles": "CC(=O)NC1=CC=CC=C1OCCCN2CCN(CC2)C3=CC=CC=C3", "cid": 55420, "name": "Compound_55420", "mw": 353.47 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OCCCN2CCN(CC2)C3=CC=CC=C3OC", "cid": 55421, "name": "Compound_55421", "mw": 383.49 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OCCCN2CCN(CC2)C3=CC(=CC=C3)OC", "cid": 55422, "name": "Compound_55422", "mw": 383.49 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OCCCN2CCN(CC2)C3=CC=C(C=C3)OC", "cid": 55423, "name": "Compound_55423", "mw": 383.49 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)OCCCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F", "cid": 55424, "name": "Compound_55424", "mw": 421.46 }, { "smiles": "C1CN(CCN1CCCOC2=CC=C(C=C2)NC3=NC4=CC=CC=C4OC3)C5=CC=CC=C5.Cl.Cl.Cl.Cl", "cid": 55425, "name": "Compound_55425", "mw": 588.41 }, { "smiles": "C1CN(CCN1CCCOC2=CC=C(C=C2)NC3=NC4=CC=CC=C4OC3)C5=CC=CC=C5", "cid": 55426, "name": "Compound_55426", "mw": 442.56 }, { "smiles": "C1CC2=CC=CC=C2N=C(C1)NC3=CC=C(C=C3)OCCCN4CCN(CC4)C5=CC=CC=C5", "cid": 55427, "name": "Compound_55427", "mw": 454.62 }, { "smiles": "CNN(C(=O)C=O)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CCC(=O)OC", "cid": 55428, "name": "Compound_55428", "mw": 371.37 }, { "smiles": "CNC(=O)C(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)CCC(=O)O", "cid": 55429, "name": "Compound_55429", "mw": 357.34 }, { "smiles": "C1=CC(=CC=C1NC(=O)CCC(=O)NN)S(=O)(=O)NC(=O)C(=O)N", "cid": 55430, "name": "Compound_55430", "mw": 357.35 }, { "smiles": "C1=CN=CC2=C1C3=C(C=C4C(=C3)C=CO4)OC2=O", "cid": 55431, "name": "Compound_55431", "mw": 237.21 }, { "smiles": "CC1=C2C(=CC3=C1OC(=O)C4=C3C=CN=C4)C=CO2", "cid": 55432, "name": "Compound_55432", "mw": 251.24 }, { "smiles": "CCOC(=O)C(C1=CC=CC=C1Cl)O[Si](CC)(CC)CC", "cid": 55433, "name": "Compound_55433", "mw": 328.91 }, { "smiles": "CCOC(=O)C(C1=CC=CC=C1OC)O[Si](CC)(CC)CC", "cid": 55434, "name": "Compound_55434", "mw": 324.49 }, { "smiles": "CCOC(=O)C(C1=C(C=C(C=C1C)C)C)O[Si](CC)(CC)CC", "cid": 55435, "name": "Compound_55435", "mw": 336.55 }, { "smiles": "CCCC[Si](CC)(CCCC)OC(C1=CC=CC=C1Cl)C(=O)OCC", "cid": 55436, "name": "Compound_55436", "mw": 385.02 }, { "smiles": "CCCC[Si](CC)(CCCC)OC(C1=CC=CC=C1C)C(=O)OCC", "cid": 55437, "name": "Compound_55437", "mw": 364.6 }, { "smiles": "CCCC[Si](CC)(CCCC)OC(C1=CC=CC=C1OC)C(=O)OCC", "cid": 55438, "name": "Compound_55438", "mw": 380.6 }, { "smiles": "CCCC[Si](CC)(CCCC)OC(C1=C(C=C(C=C1C)C)C)C(=O)OCC", "cid": 55439, "name": "Compound_55439", "mw": 392.66 }, { "smiles": "CCOC(=O)C(C1=CC=CC=C1Cl)O[Si](CC(C)C)(CC(C)C)CC(C)C", "cid": 55440, "name": "Compound_55440", "mw": 413.07 }, { "smiles": "CCOC(=O)C(C1=CC=CC=C1C)O[Si](CC(C)C)(CC(C)C)CC(C)C", "cid": 55441, "name": "Compound_55441", "mw": 392.66 }, { "smiles": "CCOC(=O)C(C1=CC=CC=C1OC)O[Si](CC(C)C)(CC(C)C)CC(C)C", "cid": 55442, "name": "Compound_55442", "mw": 408.66 }, { "smiles": "CCOC(=O)C(C1=C(C=C(C=C1C)C)C)O[Si](CC(C)C)(CC(C)C)CC(C)C", "cid": 55443, "name": "Compound_55443", "mw": 420.71 }, { "smiles": "CCCCN(CCCC(=O)NCC(=O)O)N=O", "cid": 55444, "name": "Compound_55444", "mw": 245.28 }, { "smiles": "CCCN1CCCC(C1)C2=CC(=CC=C2)O", "cid": 55445, "name": "Compound_55445", "mw": 219.33 }, { "smiles": "C[NH+](CCC(=O)C1=CC=CC=C1)CC(=O)O.[Cl-]", "cid": 55446, "name": "Compound_55446", "mw": 257.72 }, { "smiles": "CN(CCC(=O)C1=CC=CC=C1)CC(=O)O", "cid": 55447, "name": "Compound_55447", "mw": 221.26 }, { "smiles": "C[NH+](CCC(=O)C1=CC=C(C=C1)Br)CC(=O)O.[Cl-]", "cid": 55448, "name": "Compound_55448", "mw": 336.61 }, { "smiles": "CN(CCC(=O)C1=CC=C(C=C1)Br)CC(=O)O", "cid": 55449, "name": "Compound_55449", "mw": 300.15 }, { "smiles": "CCOC(=O)C[NH+](C)CCC(=O)C1=CC=C(C=C1)Cl.[Cl-]", "cid": 55450, "name": "Compound_55450", "mw": 320.22 }, { "smiles": "CCOC(=O)CN(C)CCC(=O)C1=CC=C(C=C1)Cl", "cid": 55451, "name": "Compound_55451", "mw": 283.75 }, { "smiles": "CCOC(=O)C[NH+](C)CCC(=O)C1=CC=C(C=C1)C2=CC=CC=C2.[Cl-]", "cid": 55452, "name": "Compound_55452", "mw": 361.87 }, { "smiles": "CCOC(=O)CN(C)CCC(=O)C1=CC=C(C=C1)C2=CC=CC=C2", "cid": 55453, "name": "Compound_55453", "mw": 325.41 }, { "smiles": "CCOC(=O)C[NH2+]CCC(=O)C1=CC=C(C=C1)C2=CC=CC=C2.[Cl-]", "cid": 55454, "name": "Compound_55454", "mw": 347.84 }, { "smiles": "CCOC(=O)CNCCC(=O)C1=CC=C(C=C1)C2=CC=CC=C2", "cid": 55455, "name": "Compound_55455", "mw": 311.38 }, { "smiles": "CN(C)S(=O)(=O)CCNC(=O)N(CCCl)N=O", "cid": 55456, "name": "Compound_55456", "mw": 286.74 }, { "smiles": "CC1=C(C=C(C=C1Br)O)Br", "cid": 55457, "name": "Compound_55457", "mw": 265.93 }, { "smiles": "CC1=C(C=C(C(=C1Br)Cl)O)Br", "cid": 55458, "name": "Compound_55458", "mw": 300.38 }, { "smiles": "C[NH+]1CCC[NH+](CC1)CCC2=CC(=C(C(=C2)OC)OC)OC.[Cl-].[Cl-]", "cid": 55459, "name": "Compound_55459", "mw": 381.34 }, { "smiles": "CN1CCCN(CC1)CCC2=CC(=C(C(=C2)OC)OC)OC", "cid": 55460, "name": "Compound_55460", "mw": 308.42 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)CC[NH+]2CCC[NH+](CC2)CCC3=CC(=C(C(=C3)OC)OC)OC.[Cl-].[Cl-]", "cid": 55461, "name": "Compound_55461", "mw": 561.55 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)CCN2CCCN(CC2)CCC3=CC(=C(C(=C3)OC)OC)OC", "cid": 55462, "name": "Compound_55462", "mw": 488.63 }, { "smiles": "C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC4=NOC5=C4C=CC(=C5)F", "cid": 55463, "name": "Compound_55463", "mw": 394.45 }, { "smiles": "CC(C)(C)C1=NC2=CC=CC=C2C(=C1)C(CCC3CCNCC3)O", "cid": 55464, "name": "Compound_55464", "mw": 326.48 }, { "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC=CC=O", "cid": 55465, "name": "Compound_55465", "mw": 193.16 }, { "smiles": "CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-].[Gd+3]", "cid": 55466, "name": "Compound_55466", "mw": 938.0 }, { "smiles": "CN1C(=CN=C1Cl)[N+](=O)[O-]", "cid": 55467, "name": "Compound_55467", "mw": 161.55 }, { "smiles": "C1CN(CCC1N2CCNC2=O)CC[C@@H]3COC4=CC=CC=C4O3", "cid": 55469, "name": "Compound_55469", "mw": 331.42 }, { "smiles": "C1=CC(=CC=C1SCC(=O)O)Cl.C(CO)N(CCO)CCO", "cid": 55470, "name": "Compound_55470", "mw": 351.85 }, { "smiles": "C1=CC(=CC=C1SCC(=O)O)Cl", "cid": 55471, "name": "Compound_55471", "mw": 202.66 }, { "smiles": "CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3.CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3.C(CC(=O)O)C(=O)O", "cid": 55472, "name": "Compound_55472", "mw": 837.04 }, { "smiles": "CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3", "cid": 55473, "name": "Compound_55473", "mw": 359.47 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2I)I)C(=O)O", "cid": 55474, "name": "Compound_55474", "mw": 493.04 }, { "smiles": "C1=C(C(=C(C(=C1I)NC=O)I)C(=O)O)I", "cid": 55475, "name": "Compound_55475", "mw": 542.84 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I", "cid": 55476, "name": "Compound_55476", "mw": 618.93 }, { "smiles": "CCCCCC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I", "cid": 55477, "name": "Compound_55477", "mw": 612.97 }, { "smiles": "CCCCCCCCCCCC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I", "cid": 55478, "name": "Compound_55478", "mw": 697.13 }, { "smiles": "CC(=O)NC1=C(C=C(C=C1I)C(=O)O)I", "cid": 55479, "name": "Compound_55479", "mw": 430.97 }, { "smiles": "CCN(CC)C(=O)[C@@]1(C[C@@H]1C[NH3+])C2=CC=CC=C2.[Cl-]", "cid": 55480, "name": "Compound_55480", "mw": 282.82 }, { "smiles": "CCN(CC)C(=O)[C@@]1(CC1CN)C2=CC=CC=C2", "cid": 55481, "name": "Compound_55481", "mw": 246.35 }, { "smiles": "CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCCCC3=NC=C(C=C3C)Br", "cid": 55482, "name": "Compound_55482", "mw": 442.36 }, { "smiles": "C1=CC=C(C=C1)CCNCCCCCCNCCC2=CC(=C(C=C2)O)O", "cid": 55483, "name": "Compound_55483", "mw": 356.51 }, { "smiles": "C1CCC2=C(C1)C=CC3=C2C=C(O3)[N+](=O)[O-]", "cid": 55484, "name": "Compound_55484", "mw": 217.22 }, { "smiles": "C1CCC2=C(C1)C=C3C=C(OC3=C2)[N+](=O)[O-]", "cid": 55485, "name": "Compound_55485", "mw": 217.22 }, { "smiles": "CC1=C(OC2=C1C3=C(CCCC3)C=C2)[N+](=O)[O-]", "cid": 55486, "name": "Compound_55486", "mw": 231.25 }, { "smiles": "CC1=C(OC2=C1CC3CCC=CC3=C2)[N+](=O)[O-]", "cid": 55487, "name": "Compound_55487", "mw": 231.25 }, { "smiles": "CC1=C(OC2=C1C=CC3=C2CCCC3)[N+](=O)[O-]", "cid": 55488, "name": "Compound_55488", "mw": 231.25 }, { "smiles": "C1CCC2=C(C1)C=CC3=C2OC(=C3)[N+](=O)[O-]", "cid": 55489, "name": "Compound_55489", "mw": 217.22 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC(=C4Cl)Cl", "cid": 55490, "name": "Compound_55490", "mw": 271.15 }, { "smiles": "C1=CC=C(C(=C1)CC(=O)O)OC2=C(C(=CC(=C2Cl)Cl)Cl)Cl", "cid": 55491, "name": "Compound_55491", "mw": 366.03 }, { "smiles": "CNN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O", "cid": 55492, "name": "Compound_55492", "mw": 334.35 }, { "smiles": "C1=CC=C(C(=C1)C(=O)C=CC(=O)O)O", "cid": 55493, "name": "Compound_55493", "mw": 192.17 }, { "smiles": "CC1=CC(=C(C=C1)CN2C(C(C2=O)Cl)C3=CNC4=CC=CC=C43)C", "cid": 55494, "name": "Compound_55494", "mw": 338.84 }, { "smiles": "COC1=CC=C(C=C1)CN2C(C(C2=O)Cl)C3=CNC4=CC=CC=C43", "cid": 55495, "name": "Compound_55495", "mw": 340.81 }, { "smiles": "C1=CC=C(C=C1)CN2C(C(C2=O)Cl)C3=CNC4=CC=CC=C43", "cid": 55496, "name": "Compound_55496", "mw": 310.78 }, { "smiles": "CCCC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC", "cid": 55497, "name": "Compound_55497", "mw": 427.5 }, { "smiles": "CCOC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC", "cid": 55498, "name": "Compound_55498", "mw": 429.47 }, { "smiles": "CN1CCN(CC1)[C@@H]2[C@@H](C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)O", "cid": 55500, "name": "Compound_55500", "mw": 360.91 }, { "smiles": "CC1CCC(CC1)C2[C@@H](C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)O", "cid": 55502, "name": "Compound_55502", "mw": 358.93 }, { "smiles": "CN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C([C@]4([C@H]5C6OC(=O)C7=CC=CC=C7)OC)O)OC)O)C(CC2O)OC)OC)COC", "cid": 55503, "name": "Compound_55503", "mw": 603.71 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=NC4=C1C=C(C=C4)O", "cid": 55504, "name": "Compound_55504", "mw": 259.31 }, { "smiles": "CC1=C2C=CC=C(C2=NC3=C1C=CC4=CC=CC=C43)O", "cid": 55505, "name": "Compound_55505", "mw": 259.31 }, { "smiles": "CC(=O)OC1=CC2=C(C=C1)C3=C(C=C2)OC(=C3)[N+](=O)[O-]", "cid": 55506, "name": "Compound_55506", "mw": 271.23 }, { "smiles": "C1=CC2=C(C=CC3=C2C=C(O3)[N+](=O)[O-])C=C1O", "cid": 55507, "name": "Compound_55507", "mw": 229.19 }, { "smiles": "CC1=C(OC2=C1C3=CC=CC=C3C=C2)[N+](=O)[O-]", "cid": 55508, "name": "Compound_55508", "mw": 227.22 }, { "smiles": "CC1=C(OC2=C1C3=CC=CC=C3C(=C2)[N+](=O)[O-])C(=O)C", "cid": 55509, "name": "Compound_55509", "mw": 269.26 }, { "smiles": "CC1=C(OC2=C1C3=C(C=C2)C=C(C=C3)OC)[N+](=O)[O-]", "cid": 55510, "name": "Compound_55510", "mw": 257.25 }, { "smiles": "CC1=C(OC2=CC3=CC=CC=C3C=C12)[N+](=O)[O-]", "cid": 55511, "name": "Compound_55511", "mw": 227.22 }, { "smiles": "CC1=C(OC2=C1C=CC3=CC=CC=C32)[N+](=O)[O-]", "cid": 55512, "name": "Compound_55512", "mw": 227.22 }, { "smiles": "CCOC(=O)[C@@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O.Cl", "cid": 55513, "name": "Compound_55513", "mw": 460.96 }, { "smiles": "CCOC(=O)[C@@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O", "cid": 55514, "name": "Compound_55514", "mw": 424.5 }, { "smiles": "CCOSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 55515, "name": "Compound_55515", "mw": 297.38 }, { "smiles": "CC(C)OSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 55516, "name": "Compound_55516", "mw": 311.4 }, { "smiles": "CCCCCCOSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 55517, "name": "Compound_55517", "mw": 353.48 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSOC3CCCCC3)C", "cid": 55518, "name": "Compound_55518", "mw": 351.47 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SOCC3=CC=CC=C3)C", "cid": 55519, "name": "Compound_55519", "mw": 359.45 }, { "smiles": "CCCCCCCCCCCCOSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 55520, "name": "Compound_55520", "mw": 437.65 }, { "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)N(C)SOCC2=CC=CC=C2", "cid": 55521, "name": "Compound_55521", "mw": 331.44 }, { "smiles": "CCCCCCOSSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 55522, "name": "Compound_55522", "mw": 385.55 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SSOC)C", "cid": 55523, "name": "Compound_55523", "mw": 315.42 }, { "smiles": "CCC(CC)OSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 55524, "name": "Compound_55524", "mw": 339.46 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSOC(C)(C)C)C", "cid": 55525, "name": "Compound_55525", "mw": 325.43 }, { "smiles": "CCCCCCCCOSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 55526, "name": "Compound_55526", "mw": 381.54 }, { "smiles": "CCCCCCCCCCOSCNC(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 55527, "name": "Compound_55527", "mw": 409.59 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSOCC3=CC=C(C=C3)C(C)(C)C)C", "cid": 55528, "name": "Compound_55528", "mw": 415.56 }, { "smiles": "CCCCCCCCCCCCCCCCCCOSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "cid": 55529, "name": "Compound_55529", "mw": 521.81 }, { "smiles": "CC(CNC1=CC(=NO1)C2=CC=CC=C2)CN3CCCC3", "cid": 55530, "name": "Compound_55530", "mw": 285.39 }, { "smiles": "CC(CCN1CCCC1)NC2=CC(=NO2)C3=CC=CC=C3", "cid": 55531, "name": "Compound_55531", "mw": 285.39 }, { "smiles": "CC1(CC(P(=O)(O1)OC)(C)O)C", "cid": 55532, "name": "Compound_55532", "mw": 194.17 }, { "smiles": "CC[NH+](CC)CCNC(=O)COC1=C(C=CC(=C1Cl)Cl)Cl.[Cl-]", "cid": 55533, "name": "Compound_55533", "mw": 390.14 }, { "smiles": "CCN(CC)CCNC(=O)COC1=C(C=CC(=C1Cl)Cl)Cl", "cid": 55534, "name": "Compound_55534", "mw": 353.68 }, { "smiles": "CC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)COC3=CC(=C(C(=C3)C)Br)C.Cl.Cl", "cid": 55535, "name": "Compound_55535", "mw": 547.37 }, { "smiles": "CC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)COC3=CC(=C(C(=C3)C)Br)C", "cid": 55536, "name": "Compound_55536", "mw": 474.44 }, { "smiles": "CC[NH+](CC)CCNC(=O)COC1=CC(=C(C(=C1)C)Br)C.[Cl-]", "cid": 55537, "name": "Compound_55537", "mw": 393.75 }, { "smiles": "CCN(CC)CCNC(=O)COC1=CC(=C(C(=C1)C)Br)C", "cid": 55538, "name": "Compound_55538", "mw": 357.29 }, { "smiles": "C1COCC[NH+]1CCNC(=O)COC2=C(C=CC(=C2Cl)Cl)Cl.[Cl-]", "cid": 55539, "name": "Compound_55539", "mw": 404.12 }, { "smiles": "C1COCCN1CCNC(=O)COC2=C(C=CC(=C2Cl)Cl)Cl", "cid": 55540, "name": "Compound_55540", "mw": 367.66 }, { "smiles": "C1COCC[NH+]1CCCNC(=O)COC2=CC(=C(C=C2Cl)Cl)Cl.[Cl-]", "cid": 55541, "name": "Compound_55541", "mw": 418.15 }, { "smiles": "C1COCCN1CCCNC(=O)COC2=CC(=C(C=C2Cl)Cl)Cl", "cid": 55542, "name": "Compound_55542", "mw": 381.69 }, { "smiles": "CC1=CC(=C(C(=C1)C)OCC(=O)NCCC[NH+]2CCOCC2)C.[Cl-]", "cid": 55543, "name": "Compound_55543", "mw": 356.89 }, { "smiles": "CC1=CC(=C(C(=C1)C)OCC(=O)NCCCN2CCOCC2)C", "cid": 55544, "name": "Compound_55544", "mw": 320.43 }, { "smiles": "CN1CCN(CC1)CCCNC(=O)COC2=CC(=C(C=C2Cl)Cl)Cl.Cl.Cl", "cid": 55545, "name": "Compound_55545", "mw": 467.65 }, { "smiles": "CN1CCN(CC1)CCCNC(=O)COC2=CC(=C(C=C2Cl)Cl)Cl", "cid": 55546, "name": "Compound_55546", "mw": 394.73 }, { "smiles": "CC1=CC(=C(C(=C1)C)OCC(=O)NCCCN2CCN(CC2)C)C.Cl.Cl", "cid": 55547, "name": "Compound_55547", "mw": 406.4 }, { "smiles": "CC1=CC(=C(C(=C1)C)OCC(=O)NCCCN2CCN(CC2)C)C", "cid": 55548, "name": "Compound_55548", "mw": 333.48 }, { "smiles": "CC1=CC(=CC(=C1Br)C)OCC(=O)NCCCN2CCN(CC2)C.Cl.Cl", "cid": 55549, "name": "Compound_55549", "mw": 471.27 }, { "smiles": "CC1=CC(=CC(=C1Br)C)OCC(=O)NCCCN2CCN(CC2)C", "cid": 55550, "name": "Compound_55550", "mw": 398.35 }, { "smiles": "CC1=CC=CC=C1N2CC[NH+](CC2)CCCNC(=O)COC3=CC(=C(C=C3Cl)Cl)Cl.[Cl-]", "cid": 55551, "name": "Compound_55551", "mw": 507.29 }, { "smiles": "CC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)COC3=CC(=C(C=C3Cl)Cl)Cl", "cid": 55552, "name": "Compound_55552", "mw": 470.83 }, { "smiles": "CC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)COC3=C(C=C(C=C3C)C)C.Cl.Cl", "cid": 55553, "name": "Compound_55553", "mw": 482.5 }, { "smiles": "CC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)COC3=C(C=C(C=C3C)C)C", "cid": 55554, "name": "Compound_55554", "mw": 409.57 }, { "smiles": "CC1=CC(=C(C(=C1)C)OCC(=O)OCCN2CCN(CC2)CCOC(=O)COC3=C(C=C(C=C3C)C)C)C.Cl.Cl", "cid": 55555, "name": "Compound_55555", "mw": 599.6 }, { "smiles": "CC1=CC(=C(C(=C1)C)OCC(=O)OCCN2CCN(CC2)CCOC(=O)COC3=C(C=C(C=C3C)C)C)C", "cid": 55556, "name": "Compound_55556", "mw": 526.67 }, { "smiles": "C1CN(CCN1CCCOC(=O)COC2=CC(=C(C=C2Cl)Cl)Cl)CCCOC(=O)COC3=CC(=C(C=C3Cl)Cl)Cl.Cl.Cl", "cid": 55557, "name": "Compound_55557", "mw": 750.16 }, { "smiles": "C1CN(CCN1CCCOC(=O)COC2=CC(=C(C=C2Cl)Cl)Cl)CCCOC(=O)COC3=CC(=C(C=C3Cl)Cl)Cl", "cid": 55558, "name": "Compound_55558", "mw": 677.24 }, { "smiles": "CC1=CC(=C(C(=C1)C)OCC(=O)OCCCN2CCN(CC2)CCCOC(=O)COC3=C(C=C(C=C3C)C)C)C.Cl.Cl", "cid": 55559, "name": "Compound_55559", "mw": 627.65 }, { "smiles": "CC1=CC(=C(C(=C1)C)OCC(=O)OCCCN2CCN(CC2)CCCOC(=O)COC3=C(C=C(C=C3C)C)C)C", "cid": 55560, "name": "Compound_55560", "mw": 554.73 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C5C(=CC(=C43)C=C2)C=CC=C5CCl", "cid": 55561, "name": "Compound_55561", "mw": 300.79 }, { "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC=CC=C4C(=O)OC5=CC=CC=C5C(=O)O", "cid": 55562, "name": "Compound_55562", "mw": 598.01 }, { "smiles": "CCCCCCCCCCCCCCCCCC1=CC=C(C=C1)O", "cid": 55563, "name": "Compound_55563", "mw": 332.57 }, { "smiles": "C1C(=NC2=C(O1)C=CC(=C2)CC(=O)O)C3=CC=C(C=C3)Cl", "cid": 55564, "name": "Compound_55564", "mw": 301.73 }, { "smiles": "C1C(=NC2=C(O1)C=CC(=C2)CC(=O)O)C3=CC=C(C=C3)Br", "cid": 55565, "name": "Compound_55565", "mw": 346.18 }, { "smiles": "C1=C(N=C(S1)N)C(=NOCC(=O)[O-])C(=O)N[C@H]2[C@H](N(C2=O)S(=O)(=O)[O-])COC(=O)N.[Na+].[Na+]", "cid": 55567, "name": "Compound_55567", "mw": 510.37 }, { "smiles": "C1=C(N=C(S1)N)C(=NOCC(=O)O)C(=O)N[C@H]2[C@H](N(C2=O)S(=O)(=O)O)COC(=O)N", "cid": 55568, "name": "Compound_55568", "mw": 466.41 }, { "smiles": "CC1CC=CC(C1)C(=C)C", "cid": 55569, "name": "Compound_55569", "mw": 136.24 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC=C4C3=C2C(=O)C=C4", "cid": 55570, "name": "Compound_55570", "mw": 230.27 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C(=O)C5=CC=C4", "cid": 55571, "name": "Compound_55571", "mw": 254.29 }, { "smiles": "C1=CC=C2C3=C4C(=CC=C3)C(=O)C5=CC=CC(=C54)C2=C1", "cid": 55572, "name": "Compound_55572", "mw": 254.29 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C(=O)C5=CC=CC(=C54)C=C3", "cid": 55573, "name": "Compound_55573", "mw": 254.29 }, { "smiles": "C1=CC2=C3C(=C1)C=C4C5=C6C(=CC(=C35)C=C2)C=CC=C6C4=O", "cid": 55574, "name": "Compound_55574", "mw": 278.31 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)C(=O)C5=CC=CC=C54", "cid": 55575, "name": "Compound_55575", "mw": 280.33 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C5=CC=CC=C5C4=O", "cid": 55576, "name": "Compound_55576", "mw": 280.33 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C5=CC=CC=C5C4=O", "cid": 55577, "name": "Compound_55577", "mw": 280.33 }, { "smiles": "CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CN=CN2)N", "cid": 55582, "name": "Compound_55582", "mw": 1133.34 }, { "smiles": "CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)N", "cid": 55583, "name": "Compound_55583", "mw": 1210.45 }, { "smiles": "C1C(C2=CC=CC=C2SC3=CC=CC=C31)C(=O)O", "cid": 55584, "name": "Compound_55584", "mw": 256.33 }, { "smiles": "C1CC2=C(C=C1Cl)C=C(C3=CC=CC=C3S2)C(=O)O", "cid": 55585, "name": "Compound_55585", "mw": 290.77 }, { "smiles": "CN(C)CCCC1C(C2=CC=CC=C2SC3=CC=CC=C13)C#N", "cid": 55587, "name": "Compound_55587", "mw": 322.48 }, { "smiles": "C[NH+](C)CCC1(CC2=CC=CC=C2SC3=CC=CC=C31)C#N.C(=O)(C(=O)[O-])O", "cid": 55588, "name": "Compound_55588", "mw": 398.48 }, { "smiles": "CN(C)CCC1(CC2=CC=CC=C2SC3=CC=CC=C31)C#N", "cid": 55589, "name": "Compound_55589", "mw": 308.45 }, { "smiles": "CN(C)CCCC1(CC2=CC=CC=C2SC3=CC=CC=C31)C#N", "cid": 55591, "name": "Compound_55591", "mw": 322.48 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCCCCl)OCCCCl", "cid": 55592, "name": "Compound_55592", "mw": 305.2 }, { "smiles": "CC(=O)C1=C(C=CC(=C1)OCCCCl)OCCCCl", "cid": 55593, "name": "Compound_55593", "mw": 305.2 }, { "smiles": "CCOC(=O)COC1=CC(=C(C=C1)C(=O)C)OCC(=O)OCC", "cid": 55594, "name": "Compound_55594", "mw": 324.33 }, { "smiles": "CCOC(=O)COC1=CC(=C(C=C1)OCC(=O)OCC)C(=O)C", "cid": 55595, "name": "Compound_55595", "mw": 324.33 }, { "smiles": "CC(C)NCCCOC1=CC(=C(C=C1)C(=O)C)OCCCNC(C)C", "cid": 55596, "name": "Compound_55596", "mw": 350.5 }, { "smiles": "CC(C)NCCCOC1=CC(=C(C=C1)OCCCNC(C)C)C(=O)C", "cid": 55597, "name": "Compound_55597", "mw": 350.5 }, { "smiles": "CC(C)NCCCOC1=C(C(=CC=C1)OCCCNC(C)C)C(=O)C", "cid": 55598, "name": "Compound_55598", "mw": 350.5 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCCCN2CCN(CC2)C)OCCCN3CCN(CC3)C", "cid": 55599, "name": "Compound_55599", "mw": 432.61 }, { "smiles": "CC(=O)C1=C(C=CC(=C1)OCCCN2CCN(CC2)C)OCCCN3CCN(CC3)C", "cid": 55600, "name": "Compound_55600", "mw": 432.61 }, { "smiles": "CC(=O)C1=C(C=CC=C1OCCCN2CCN(CC2)C)OCCCN3CCN(CC3)C", "cid": 55601, "name": "Compound_55601", "mw": 432.61 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCCCN2CCN(CC2)C3=CC=CC=C3)OCCCN4CCN(CC4)C5=CC=CC=C5", "cid": 55602, "name": "Compound_55602", "mw": 556.75 }, { "smiles": "CC(=O)C1=C(C=CC(=C1)OCCCN2CCN(CC2)C3=CC=CC=C3)OCCCN4CCN(CC4)C5=CC=CC=C5", "cid": 55603, "name": "Compound_55603", "mw": 556.75 }, { "smiles": "CC(=O)C1=C(C=CC=C1OCCCN2CCN(CC2)C3=CC=CC=C3)OCCCN4CCN(CC4)C5=CC=CC=C5", "cid": 55604, "name": "Compound_55604", "mw": 556.75 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCCCN2CCC(CC2)(C3=CC=CC=C3)O)OCCCN4CCC(CC4)(C5=CC=CC=C5)O", "cid": 55605, "name": "Compound_55605", "mw": 586.77 }, { "smiles": "CC(=O)C1=C(C=CC(=C1)OCCCN2CCC(CC2)(C3=CC=CC=C3)O)OCCCN4CCC(CC4)(C5=CC=CC=C5)O", "cid": 55606, "name": "Compound_55606", "mw": 586.77 }, { "smiles": "CC(=O)C1=C(C=CC=C1OCCCN2CCC(CC2)(C3=CC=CC=C3)O)OCCCN4CCC(CC4)(C5=CC=CC=C5)O", "cid": 55607, "name": "Compound_55607", "mw": 586.77 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCCCN2CCC(=CC2)C3=CC=CC=C3)OCCCN4CCC(=CC4)C5=CC=CC=C5", "cid": 55608, "name": "Compound_55608", "mw": 550.74 }, { "smiles": "CC(=O)C1=C(C=CC(=C1)OCCCN2CCC(=CC2)C3=CC=CC=C3)OCCCN4CCC(=CC4)C5=CC=CC=C5", "cid": 55609, "name": "Compound_55609", "mw": 550.74 }, { "smiles": "CC(=O)C1=C(C=CC=C1OCCCN2CCC(=CC2)C3=CC=CC=C3)OCCCN4CCC(=CC4)C5=CC=CC=C5", "cid": 55610, "name": "Compound_55610", "mw": 550.74 }, { "smiles": "CC(C)NCC(COC1=CC(=C(C=C1)C(=O)C)OCC(CNC(C)C)O)O", "cid": 55611, "name": "Compound_55611", "mw": 382.5 }, { "smiles": "CC(C)NCC(COC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C)O", "cid": 55612, "name": "Compound_55612", "mw": 382.5 }, { "smiles": "CC(C)NCC(COC1=C(C(=CC=C1)OCC(CNC(C)C)O)C(=O)C)O", "cid": 55613, "name": "Compound_55613", "mw": 382.5 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCC(CNC(C)(C)C)O)OCC(CNC(C)(C)C)O", "cid": 55614, "name": "Compound_55614", "mw": 410.56 }, { "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(C[NH2+]C(C)(C)C)O)OCC(C[NH2+]C(C)(C)C)O.[Cl-].[Cl-]", "cid": 55615, "name": "Compound_55615", "mw": 483.48 }, { "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(CNC(C)(C)C)O)OCC(CNC(C)(C)C)O", "cid": 55616, "name": "Compound_55616", "mw": 410.56 }, { "smiles": "CC(=O)C1=C(C=CC=C1OCC(CNC(C)(C)C)O)OCC(CNC(C)(C)C)O", "cid": 55617, "name": "Compound_55617", "mw": 410.56 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCC(CN2CCCCC2)O)OCC(CN3CCCCC3)O", "cid": 55618, "name": "Compound_55618", "mw": 434.58 }, { "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(CN2CCCCC2)O)OCC(CN3CCCCC3)O", "cid": 55619, "name": "Compound_55619", "mw": 434.58 }, { "smiles": "CC(=O)C1=C(C=CC=C1OCC(CN2CCCCC2)O)OCC(CN3CCCCC3)O", "cid": 55620, "name": "Compound_55620", "mw": 434.58 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCC(C[NH+]2CCOCC2)O)OCC(C[NH+]3CCOCC3)O.[Cl-].[Cl-]", "cid": 55621, "name": "Compound_55621", "mw": 511.44 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCC(CN2CCOCC2)O)OCC(CN3CCOCC3)O", "cid": 55622, "name": "Compound_55622", "mw": 438.52 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCC(CN2CCN(CC2)C)O)OCC(CN3CCN(CC3)C)O.Cl.Cl.Cl.Cl", "cid": 55623, "name": "Compound_55623", "mw": 610.45 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCC(CN2CCN(CC2)C)O)OCC(CN3CCN(CC3)C)O", "cid": 55624, "name": "Compound_55624", "mw": 464.61 }, { "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(CN2CCN(CC2)C)O)OCC(CN3CCN(CC3)C)O.Cl.Cl.Cl.Cl", "cid": 55625, "name": "Compound_55625", "mw": 610.45 }, { "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(CN2CCN(CC2)C)O)OCC(CN3CCN(CC3)C)O", "cid": 55626, "name": "Compound_55626", "mw": 464.61 }, { "smiles": "CC(=O)C1=C(C=CC=C1OCC(CN2CCN(CC2)C)O)OCC(CN3CCN(CC3)C)O.Cl.Cl.Cl.Cl", "cid": 55627, "name": "Compound_55627", "mw": 610.45 }, { "smiles": "CC(=O)C1=C(C=CC=C1OCC(CN2CCN(CC2)C)O)OCC(CN3CCN(CC3)C)O", "cid": 55628, "name": "Compound_55628", "mw": 464.61 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O)OCC(CN4CCN(CC4)C5=CC=CC=C5)O", "cid": 55629, "name": "Compound_55629", "mw": 588.75 }, { "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O)OCC(CN4CCN(CC4)C5=CC=CC=C5)O", "cid": 55630, "name": "Compound_55630", "mw": 588.75 }, { "smiles": "CC(=O)C1=C(C=CC=C1OCC(CN2CCN(CC2)C3=CC=CC=C3)O)OCC(CN4CCN(CC4)C5=CC=CC=C5)O", "cid": 55631, "name": "Compound_55631", "mw": 588.75 }, { "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(CN2CCN(CC2)C3=CC(=CC=C3)Cl)O)OCC(CN4CCN(CC4)C5=CC(=CC=C5)Cl)O.Cl.Cl.Cl.Cl", "cid": 55632, "name": "Compound_55632", "mw": 803.48 }, { "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(CN2CCN(CC2)C3=CC(=CC=C3)Cl)O)OCC(CN4CCN(CC4)C5=CC(=CC=C5)Cl)O", "cid": 55633, "name": "Compound_55633", "mw": 657.64 }, { "smiles": "CC(=O)C1=C(C=CC=C1OCC(CN2CCN(CC2)C3=CC(=CC=C3)Cl)O)OCC(CN4CCN(CC4)C5=CC(=CC=C5)Cl)O.Cl.Cl.Cl.Cl", "cid": 55634, "name": "Compound_55634", "mw": 803.48 }, { "smiles": "CC(=O)C1=C(C=CC=C1OCC(CN2CCN(CC2)C3=CC(=CC=C3)Cl)O)OCC(CN4CCN(CC4)C5=CC(=CC=C5)Cl)O", "cid": 55635, "name": "Compound_55635", "mw": 657.64 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCC(CN2CCC(CC2)(C3=CC=CC=C3)O)O)OCC(CN4CCC(CC4)(C5=CC=CC=C5)O)O", "cid": 55636, "name": "Compound_55636", "mw": 618.77 }, { "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(C[NH+]2CCC(CC2)(C3=CC=CC=C3)O)O)OCC(C[NH+]4CCC(CC4)(C5=CC=CC=C5)O)O.[Cl-].[Cl-]", "cid": 55637, "name": "Compound_55637", "mw": 691.69 }, { "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(CN2CCC(CC2)(C3=CC=CC=C3)O)O)OCC(CN4CCC(CC4)(C5=CC=CC=C5)O)O", "cid": 55638, "name": "Compound_55638", "mw": 618.77 }, { "smiles": "CC(=O)C1=C(C=CC=C1OCC(CN2CCC(CC2)(C3=CC=CC=C3)O)O)OCC(CN4CCC(CC4)(C5=CC=CC=C5)O)O", "cid": 55639, "name": "Compound_55639", "mw": 618.77 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCC(CN2CCC(=CC2)C3=CC=CC=C3)O)OCC(CN4CCC(=CC4)C5=CC=CC=C5)O", "cid": 55640, "name": "Compound_55640", "mw": 582.74 }, { "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(CN2CCC(=CC2)C3=CC=CC=C3)O)OCC(CN4CCC(=CC4)C5=CC=CC=C5)O", "cid": 55641, "name": "Compound_55641", "mw": 582.74 }, { "smiles": "CC(=O)C1=C(C=CC=C1OCC(CN2CCC(=CC2)C3=CC=CC=C3)O)OCC(CN4CCC(=CC4)C5=CC=CC=C5)O", "cid": 55642, "name": "Compound_55642", "mw": 582.74 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)OC(=O)C)OCC(CN4CCN(CC4)C5=CC=CC=C5)OC(=O)C.Cl.Cl.Cl.Cl", "cid": 55643, "name": "Compound_55643", "mw": 818.67 }, { "smiles": "CC(=O)C1=C(C=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)OC(=O)C)OCC(CN4CCN(CC4)C5=CC=CC=C5)OC(=O)C", "cid": 55644, "name": "Compound_55644", "mw": 672.82 }, { "smiles": "CCCN1CC(CC2C1CC3=C(C2)C(=CC=C3)O)NS(=O)(=O)N(CC)CC", "cid": 55645, "name": "Compound_55645", "mw": 395.57 }, { "smiles": "CC1C=CC(=O)OC1C=CC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C", "cid": 55646, "name": "Compound_55646", "mw": 526.71 }, { "smiles": "COC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2CCC3CCCCN3", "cid": 55647, "name": "Compound_55647", "mw": 338.45 }, { "smiles": "C1C(OC2=CC=CC=C2O1)CCN", "cid": 55648, "name": "Compound_55648", "mw": 179.22 }, { "smiles": "C(CN=[N+]=[N-])N", "cid": 55649, "name": "Compound_55649", "mw": 86.1 }, { "smiles": "CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=CC(=C(C=C4)Cl)Cl.CS(=O)(=O)O", "cid": 55651, "name": "Compound_55651", "mw": 521.51 }, { "smiles": "CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=CC(=C(C=C4)Cl)Cl", "cid": 55652, "name": "Compound_55652", "mw": 425.4 }, { "smiles": "C1=CC2=CC(=C(C=C2C(=C1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 55653, "name": "Compound_55653", "mw": 263.16 }, { "smiles": "CN1C=NC2=C1C3=CC=CC=C3OC2=O", "cid": 55654, "name": "Compound_55654", "mw": 200.2 }, { "smiles": "CCN1C=NC2=C1C3=CC=CC=C3OC2=O", "cid": 55655, "name": "Compound_55655", "mw": 214.22 }, { "smiles": "CCCN1C=NC2=C1C3=CC=CC=C3OC2=O", "cid": 55656, "name": "Compound_55656", "mw": 228.25 }, { "smiles": "CC(C)N1C=NC2=C1C3=CC=CC=C3OC2=O", "cid": 55657, "name": "Compound_55657", "mw": 228.25 }, { "smiles": "CCCCN1C=NC2=C1C3=CC=CC=C3OC2=O", "cid": 55658, "name": "Compound_55658", "mw": 242.28 }, { "smiles": "C1CCC(C1)N2C=NC3=C2C4=CC=CC=C4OC3=O", "cid": 55659, "name": "Compound_55659", "mw": 254.29 }, { "smiles": "C1CCC(CC1)N2C=NC3=C2C4=CC=CC=C4OC3=O", "cid": 55660, "name": "Compound_55660", "mw": 268.32 }, { "smiles": "C1=CC=C(C=C1)CN2C=NC3=C2C4=CC=CC=C4OC3=O", "cid": 55661, "name": "Compound_55661", "mw": 276.3 }, { "smiles": "C1=CC=C(C=C1)N2C=NC3=C2C4=CC=CC=C4OC3=O", "cid": 55662, "name": "Compound_55662", "mw": 262.27 }, { "smiles": "C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC4=[NH+]C5=CC=CC=C5N4.[Cl-]", "cid": 55663, "name": "Compound_55663", "mw": 419.94 }, { "smiles": "C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC4=NC5=CC=CC=C5N4", "cid": 55664, "name": "Compound_55664", "mw": 383.48 }, { "smiles": "CCOC1=CC2=C(C3=C(C=C(C=C3)[N+](=O)[O-])N=C2C=C1)SC4=NN=C(N4C5=CC=CC=C5)C6=CC=NC=C6", "cid": 55665, "name": "Compound_55665", "mw": 520.57 }, { "smiles": "C[C@@H]([C@H]1C2N(C1=O)C(=C(S2)COC(=O)N)C(=O)OCOC(=O)C)O", "cid": 55666, "name": "Compound_55666", "mw": 360.34 }, { "smiles": "C1CCN(CC1)[C@H]2[C@H](C[C@@H]([C@@H]2CCC=CCCC(=O)O)OCC3=CC=C(C=C3)C4=CC=CC=C4)O.Cl", "cid": 55667, "name": "Compound_55667", "mw": 514.11 }, { "smiles": "C1CCN(CC1)[C@H]2[C@H](C[C@@H]([C@@H]2CCC=CCCC(=O)O)OCC3=CC=C(C=C3)C4=CC=CC=C4)O", "cid": 55668, "name": "Compound_55668", "mw": 477.65 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C=CC#N", "cid": 55669, "name": "Compound_55669", "mw": 174.16 }, { "smiles": "CC1CC(C(=NC(=O)C)N1C)(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 55670, "name": "Compound_55670", "mw": 306.41 }, { "smiles": "CCCSCC(=O)O.C(CO)N(CCO)CCO", "cid": 55671, "name": "Compound_55671", "mw": 283.39 }, { "smiles": "CCCSCC(=O)O", "cid": 55672, "name": "Compound_55672", "mw": 134.2 }, { "smiles": "C(CO)N(CCO)CCO.C(C(=O)O)SC=C(Cl)Cl", "cid": 55673, "name": "Compound_55673", "mw": 336.24 }, { "smiles": "C(C(=O)O)SC=C(Cl)Cl", "cid": 55674, "name": "Compound_55674", "mw": 187.05 }, { "smiles": "C1=CC(=CC=C1SCC(=O)[O-])Br.C(CO)[NH+](CCO)CCO", "cid": 55675, "name": "Compound_55675", "mw": 396.3 }, { "smiles": "C1=CC(=CC=C1SCC(=O)O)Br", "cid": 55676, "name": "Compound_55676", "mw": 247.11 }, { "smiles": "C1=CC(=CC=C1SCC(=O)O)Cl.C(CO)N", "cid": 55677, "name": "Compound_55677", "mw": 263.75 }, { "smiles": "C1=CC(=CC=C1SCC(=O)O)Cl.C(CO)NCCO", "cid": 55678, "name": "Compound_55678", "mw": 307.8 }, { "smiles": "C1=CC(=CC=C1S(=O)(=O)CC(=O)O)Cl.C(CO)N(CCO)CCO", "cid": 55679, "name": "Compound_55679", "mw": 383.85 }, { "smiles": "C1=CC(=CC=C1S(=O)(=O)CC(=O)O)Cl", "cid": 55680, "name": "Compound_55680", "mw": 234.66 }, { "smiles": "C(CO)[NH+](CCO)CCO.C(CO)[NH+](CCO)CCO.C(C(=O)[O-])SCC(=O)[O-]", "cid": 55681, "name": "Compound_55681", "mw": 448.54 }, { "smiles": "C1=CC(=CC=C1OC2=CC=C(C=C2)SCC(=O)O)SCC(=O)O.C(CO)N(CCO)CCO.C(CO)N(CCO)CCO", "cid": 55682, "name": "Compound_55682", "mw": 648.8 }, { "smiles": "C1=CC(=CC=C1OC2=CC=C(C=C2)SCC(=O)O)SCC(=O)O", "cid": 55683, "name": "Compound_55683", "mw": 350.42 }, { "smiles": "C1=CC(=CC=C1SCC(=O)O)SC2=CC=C(C=C2)SCC(=O)O.C(CO)N(CCO)CCO.C(CO)N(CCO)CCO", "cid": 55684, "name": "Compound_55684", "mw": 664.87 }, { "smiles": "C1=CC(=CC=C1SCC(=O)O)SC2=CC=C(C=C2)SCC(=O)O", "cid": 55685, "name": "Compound_55685", "mw": 366.49 }, { "smiles": "C1=CC(=CC(=C1)SCC(=O)O)SCC(=O)O.C(CO)N(CCO)CCO.C(CO)N(CCO)CCO", "cid": 55686, "name": "Compound_55686", "mw": 556.7 }, { "smiles": "C1=CC(=CC(=C1)SCC(=O)O)SCC(=O)O", "cid": 55687, "name": "Compound_55687", "mw": 258.32 }, { "smiles": "CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O", "cid": 55688, "name": "Compound_55688", "mw": 416.52 }, { "smiles": "COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=NC=C3.Cl", "cid": 55689, "name": "Compound_55689", "mw": 323.81 }, { "smiles": "COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=NC=C3", "cid": 55690, "name": "Compound_55690", "mw": 287.34 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OC2CN3CCC2CC3", "cid": 55691, "name": "Compound_55691", "mw": 321.37 }, { "smiles": "C1CN2CCC1C(C2)OC(=O)C3C4=CC=CC=C4CCC5=CC=CC=C35", "cid": 55692, "name": "Compound_55692", "mw": 347.46 }, { "smiles": "C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)F", "cid": 55693, "name": "Compound_55693", "mw": 339.41 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)CC(COC2=CC=CC3=CC=CC=C32)O.[Cl-]", "cid": 55694, "name": "Compound_55694", "mw": 442.99 }, { "smiles": "C[N+](C)(CC(COC1=CC=CC2=CC=CC=C21)O)CC(=O)NC3=CC=C(C=C3)Cl.[Cl-]", "cid": 55696, "name": "Compound_55696", "mw": 449.38 }, { "smiles": "C[N+](C)(CC(COC1=CC=CC2=CC=CC=C21)O)CC(=O)C3=CC=C(C=C3)Br.[Br-]", "cid": 55698, "name": "Compound_55698", "mw": 523.27 }, { "smiles": "CCOC(=O)C[N+](C)(C)CC(COC1=CC=CC2=CC=CC=C21)O.[Br-]", "cid": 55700, "name": "Compound_55700", "mw": 412.32 }, { "smiles": "C[N+](C)(CC1=CC=CC=C1Br)CC(COC2=CC=CC3=CC=CC=C32)O.[Br-]", "cid": 55702, "name": "Compound_55702", "mw": 495.26 }, { "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)C[N+](C)(C)CC(COC2=CC=CC3=CC=CC=C32)O)C.[Cl-]", "cid": 55704, "name": "Compound_55704", "mw": 457.01 }, { "smiles": "CC[NH+](CC)CC(CNC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)O.[Cl-]", "cid": 55706, "name": "Compound_55706", "mw": 376.93 }, { "smiles": "CCN(CC)CC(CNC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)O", "cid": 55707, "name": "Compound_55707", "mw": 340.47 }, { "smiles": "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)O)OC", "cid": 55708, "name": "Compound_55708", "mw": 401.48 }, { "smiles": "CS(=O)(=O)O.C1=C(NC(=O)C2=C1NC=N2)N", "cid": 55709, "name": "Compound_55709", "mw": 246.25 }, { "smiles": "C1=C(NC(=O)C2=C1NC=N2)N", "cid": 55710, "name": "Compound_55710", "mw": 150.14 }, { "smiles": "C[N+](C)(CC=C)CC(COC1=CC=CC2=CC=CC=C21)O.[Br-]", "cid": 55711, "name": "Compound_55711", "mw": 366.3 }, { "smiles": "COC1=C(C=C(C=C1)C2C(C(=O)N2NC(=O)C3=CC=CC=C3O)(CNC4=CC=C(C=C4)Br)Cl)O", "cid": 55713, "name": "Compound_55713", "mw": 546.81 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)C3C(C(=O)N3NC(=O)C4=CC=CC=C4O)(CNC5=CC=C(C=C5)Br)Cl", "cid": 55714, "name": "Compound_55714", "mw": 592.88 }, { "smiles": "CC(C)[NH3+].[N+](=O)([O-])[O-]", "cid": 55716, "name": "Compound_55716", "mw": 122.12 }, { "smiles": "CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C3=NCCO3", "cid": 55717, "name": "Compound_55717", "mw": 342.44 }, { "smiles": "C1CC(=CC2=CC=CC=C21)CC3=NCCN3", "cid": 55718, "name": "Compound_55718", "mw": 212.3 }, { "smiles": "CC(C1=CC=CC=C1)NN2CCCCCC2", "cid": 55719, "name": "Compound_55719", "mw": 218.34 }, { "smiles": "CC(CC1=CC=CC=C1)NN2CCCCCC2", "cid": 55720, "name": "Compound_55720", "mw": 232.37 }, { "smiles": "C1CCCN(CC1)NCCC2=CC=CC=C2", "cid": 55721, "name": "Compound_55721", "mw": 218.34 }, { "smiles": "C1CCN(C1)C2=CC=CC3=C2C=NN4C3=NN=C4C5=CC=C(C=C5)C#N", "cid": 55722, "name": "Compound_55722", "mw": 340.39 }, { "smiles": "CN(C)C1=CC=C(C=C1)C2=NN=C3N2N=CC4=C3C=CC=C4N5CCCC5", "cid": 55723, "name": "Compound_55723", "mw": 358.45 }, { "smiles": "CN(C)C1=CC(=C(C=C1)C2=NN=C3N2N=CC4=C3C=CC=C4N5CCCC5)Cl", "cid": 55724, "name": "Compound_55724", "mw": 392.89 }, { "smiles": "C1CCN(C1)C2=CC=CC3=C2C=NN4C3=NN=C4C5=CC=C(C=C5)C(=O)N", "cid": 55725, "name": "Compound_55725", "mw": 358.41 }, { "smiles": "C1CCN(C1)C2=CC=CC3=C2C=NN4C3=NN=C4C5=CC=C(C=C5)C(=O)O", "cid": 55726, "name": "Compound_55726", "mw": 359.39 }, { "smiles": "CCOC1=CC=CC2=C1C=NN3C2=NN=C3C4=CC=C(C=C4)N(C)C", "cid": 55727, "name": "Compound_55727", "mw": 333.4 }, { "smiles": "CCOC1=CC=CC2=C1C=NN3C2=NN=C3C4=CC=C(C=C4)C#N", "cid": 55728, "name": "Compound_55728", "mw": 315.34 }, { "smiles": "CCOC1=CC=CC2=C1C=NN3C2=NN=C3C4=C(C=C(C=C4)N(C)C)Cl", "cid": 55729, "name": "Compound_55729", "mw": 367.84 }, { "smiles": "COC1=CC=C(C=C1)C2=NN=C3N2N=C(C4=CC=CC=C43)OCCCCO", "cid": 55730, "name": "Compound_55730", "mw": 364.41 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C2=CC3=C(N2)C=C(C=C3)C(=N)N", "cid": 55731, "name": "Compound_55731", "mw": 325.37 }, { "smiles": "C1=CC=C2C(=C1)NC(=N2)NC3=NC4=C(N3)C=C(C=C4)C(=N)N", "cid": 55732, "name": "Compound_55732", "mw": 291.32 }, { "smiles": "C1=CC(=CC=C1C2=CC3=C(N2)C=C(C=C3)C(=N)N)OC4=CC=C(C=C4)C5=CC6=C(N5)C=C(C=C6)C(=N)N", "cid": 55733, "name": "Compound_55733", "mw": 484.56 }, { "smiles": "C1CN=C(N1)C2=CC3=C(C=C2)C=C(N3)C=CC4=CC5=C(S4)C=C(C=C5)C6=NCCN6", "cid": 55734, "name": "Compound_55734", "mw": 411.53 }, { "smiles": "C1=CC(=CC=C1C2=CC3=C(N2)C=CC(=C3)C(=N)N)OC4=CC=C(C=C4)C(=N)N", "cid": 55735, "name": "Compound_55735", "mw": 369.43 }, { "smiles": "CN1CCCN(CC1)CCOC(=O)COC2=CC=C(C=C2)Cl", "cid": 55737, "name": "Compound_55737", "mw": 326.82 }, { "smiles": "CN1CCCN(CC1)CCCOC(=O)COC2=CC=C(C=C2)Cl", "cid": 55739, "name": "Compound_55739", "mw": 340.85 }, { "smiles": "C1CCC[NH+](CC1)CCNNC(=O)COC2=CC=C(C=C2)Cl.[Cl-]", "cid": 55740, "name": "Compound_55740", "mw": 362.3 }, { "smiles": "C1CCCN(CC1)CCNNC(=O)COC2=CC=C(C=C2)Cl", "cid": 55741, "name": "Compound_55741", "mw": 325.84 }, { "smiles": "CCCCNNC(=O)COC1=CC=C(C=C1)Cl.C1CCC[NH2+]CC1.[Cl-]", "cid": 55742, "name": "Compound_55742", "mw": 392.37 }, { "smiles": "CCCCNNC(=O)COC1=CC=C(C=C1)Cl", "cid": 55743, "name": "Compound_55743", "mw": 256.73 }, { "smiles": "CC(C)N1CCCN(CC1)CCOC(=O)COC2=CC=C(C=C2)Cl", "cid": 55746, "name": "Compound_55746", "mw": 354.88 }, { "smiles": "C([C@@H](C(=O)O)N)SC(=C(C(=C(Cl)Cl)Cl)Cl)Cl", "cid": 55747, "name": "Compound_55747", "mw": 345.46 }, { "smiles": "C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC(=C3O2)CC(=O)O", "cid": 55748, "name": "Compound_55748", "mw": 280.28 }, { "smiles": "CC[NH+](CC)CCOC(=O)CC1=C2C(=CC=C1)C(=O)C=C(O2)C3=CC=CC=C3.[Cl-]", "cid": 55749, "name": "Compound_55749", "mw": 415.92 }, { "smiles": "CCN(CC)CCOC(=O)CC1=C2C(=CC=C1)C(=O)C=C(O2)C3=CC=CC=C3", "cid": 55750, "name": "Compound_55750", "mw": 379.46 }, { "smiles": "C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54.Cl", "cid": 55751, "name": "Compound_55751", "mw": 477.07 }, { "smiles": "C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54", "cid": 55752, "name": "Compound_55752", "mw": 440.61 }, { "smiles": "CCS(=O)(=O)C1=CC=C(C=C1)C=C(C)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C", "cid": 55753, "name": "Compound_55753", "mw": 396.6 }, { "smiles": "C1CCN(CC1)C(=O)C2=CC=CC=C2NC3=CC=NC=C3", "cid": 55754, "name": "Compound_55754", "mw": 281.36 }, { "smiles": "CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC5=C(C=C4)OCO5", "cid": 55755, "name": "Compound_55755", "mw": 456.5 }, { "smiles": "CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC(=N3)C=CC(=O)O", "cid": 55756, "name": "Compound_55756", "mw": 348.45 }, { "smiles": "CCC[NH2+]CC1=CC=CO1.[Cl-]", "cid": 55758, "name": "Compound_55758", "mw": 175.66 }, { "smiles": "CCCNCC1=CC=CO1", "cid": 55759, "name": "Compound_55759", "mw": 139.2 }, { "smiles": "C1C(NC2=CC=CC=C2NC1C(=O)O)C3=CC=CC=C3", "cid": 55760, "name": "Compound_55760", "mw": 268.32 }, { "smiles": "COC(=O)C1CC(NC2=CC=CC=C2N1)C3=CC=CC=C3", "cid": 55761, "name": "Compound_55761", "mw": 282.34 }, { "smiles": "CCOC(=O)C1CC(NC2=CC=CC=C2N1)C3=CC=CC=C3", "cid": 55762, "name": "Compound_55762", "mw": 296.37 }, { "smiles": "CCOC(=O)C1CC(NC2=CC=CC=C2N1)C", "cid": 55763, "name": "Compound_55763", "mw": 234.3 }, { "smiles": "C1C(=NC2=CC=CC=C2N=C1NN)C3=CC=CC=C3", "cid": 55764, "name": "Compound_55764", "mw": 250.3 }, { "smiles": "C1C(NC2=C(C=C(C=C2)OC3=CC4=C(C=C3)NC(CC(N4)C5=CC=CC=C5)C#N)NC1C6=CC=CC=C6)C#N", "cid": 55765, "name": "Compound_55765", "mw": 512.62 }, { "smiles": "C1C(NC2=C(C=C(C=C2)C(=O)C3=CC4=C(C=C3)NC(CC(N4)C5=CC=CC=C5)C#N)NC1C6=CC=CC=C6)C#N", "cid": 55766, "name": "Compound_55766", "mw": 524.63 }, { "smiles": "CC1CC(NC2=CC=CC=C2N1)C=O", "cid": 55767, "name": "Compound_55767", "mw": 190.25 }, { "smiles": "CC1CC(NC2=C(N1)C=C(C=C2)C3=CC4=C(C=C3)NC(CC(N4)C)C#N)C#N", "cid": 55768, "name": "Compound_55768", "mw": 372.48 }, { "smiles": "CC1CC(NC2=C(N1)C=C(C=C2)C(=O)C3=CC4=C(C=C3)NC(CC(N4)C)C#N)C#N", "cid": 55769, "name": "Compound_55769", "mw": 400.49 }, { "smiles": "CC1CC(NC2=C(N1)C=C(C=C2)OC3=CC4=C(C=C3)NC(CC(N4)C)C#N)C#N", "cid": 55770, "name": "Compound_55770", "mw": 388.48 }, { "smiles": "C1CCC(=CC2=CC=CC=C2)C(C1)N3CCC3.C(CC(=O)O)C(=O)O", "cid": 55771, "name": "Compound_55771", "mw": 345.44 }, { "smiles": "C1CCC(=CC2=CC=CC=C2)C(C1)N3CCC3", "cid": 55772, "name": "Compound_55772", "mw": 227.35 }, { "smiles": "CC1=C(OC2=CC=CC=C12)[N+](=O)[O-]", "cid": 55773, "name": "Compound_55773", "mw": 177.16 }, { "smiles": "C[NH+](C)CCC1(C2=CC=CC=C2CSC3=CC=CC=C31)C#N.C(=O)(C(=O)[O-])O", "cid": 55774, "name": "Compound_55774", "mw": 398.48 }, { "smiles": "CN(C)CCC1(C2=CC=CC=C2CSC3=CC=CC=C31)C#N", "cid": 55775, "name": "Compound_55775", "mw": 308.45 }, { "smiles": "C[NH+](C)CCCC1(C2=CC=CC=C2CSC3=CC=CC=C31)C#N.C(=O)(C(=O)[O-])O", "cid": 55776, "name": "Compound_55776", "mw": 412.51 }, { "smiles": "CN(C)CCCC1(C2=CC=CC=C2CSC3=CC=CC=C31)C#N", "cid": 55777, "name": "Compound_55777", "mw": 322.48 }, { "smiles": "CCC(=N)C1(C2=CC=CC=C2CSC3=CC=CC=C31)CCN(C)C", "cid": 55779, "name": "Compound_55779", "mw": 338.52 }, { "smiles": "CN1CCN(CC1)CCCC2(C3=CC=CC=C3CSC4=CC=CC=C42)C#N", "cid": 55781, "name": "Compound_55781", "mw": 377.56 }, { "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=CC(=CC2=C43)CO", "cid": 55782, "name": "Compound_55782", "mw": 232.28 }, { "smiles": "CC(C=C(C#N)C#N)C1=CC=CC=C1", "cid": 55783, "name": "Compound_55783", "mw": 182.23 }, { "smiles": "CCOCCC1=C(N=C(N2C1=NC=N2)N)C3=CC=CC=C3", "cid": 55784, "name": "Compound_55784", "mw": 283.34 }, { "smiles": "C(C(C(=O)O)N)N=[N+]=[N-]", "cid": 55785, "name": "Compound_55785", "mw": 130.11 }, { "smiles": "CC1=CC2=C(C3=CC=CC=C13)C4=C(N2)C=C(C5=CC=CC=C54)C", "cid": 55786, "name": "Compound_55786", "mw": 295.39 }, { "smiles": "CC1[C@@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)O)O)O", "cid": 55787, "name": "Compound_55787", "mw": 536.66 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)C(C(C=C4)O)O", "cid": 55789, "name": "Compound_55789", "mw": 262.31 }, { "smiles": "CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl", "cid": 55790, "name": "Compound_55790", "mw": 295.17 }, { "smiles": "CC1=CC2=C(C=C1)N(C(=O)C2(CN3CCOCC3)C4=CC=CC=C4)CN5CCOCC5", "cid": 55792, "name": "Compound_55792", "mw": 421.54 }, { "smiles": "C1CCN(CC1)CC2(C3=CC=CC=C3N(C2=O)CN4CCCCC4)C5=CC=C(C=C5)Br", "cid": 55793, "name": "Compound_55793", "mw": 482.47 }, { "smiles": "COC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)NCN3C4=CC=CC=C4SC3=S", "cid": 55794, "name": "Compound_55794", "mw": 449.56 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)NCN3C4=CC=CC=C4SC3=S", "cid": 55795, "name": "Compound_55795", "mw": 463.58 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NCN3C4=CC=CC=C4N(C3=S)CNC5=CC=C(C=C5)C(=O)NC6=CC=C(C=C6)C(=O)OCC", "cid": 55796, "name": "Compound_55796", "mw": 742.86 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)NCN3C4=CC=CC=C4OC3=O.O", "cid": 55797, "name": "Compound_55797", "mw": 449.46 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)NCN3C4=CC=CC=C4OC3=O", "cid": 55798, "name": "Compound_55798", "mw": 431.45 }, { "smiles": "CCCCCCCCCCCC[N+](CC)(CC)CC1=CC=C(C=C1)C[N+](CC)(CC)CCCCCCCCCCCC.[Br-].[Br-]", "cid": 55800, "name": "Compound_55800", "mw": 746.89 }, { "smiles": "CCCC[NH2+]CC(C1=CC(=CC=C1)O)O.[Cl-]", "cid": 55802, "name": "Compound_55802", "mw": 245.75 }, { "smiles": "CCCCNCC(C1=CC(=CC=C1)O)O", "cid": 55803, "name": "Compound_55803", "mw": 209.29 }, { "smiles": "C[NH+](C)CC(C1=CC(=CC=C1)O)O.[Cl-]", "cid": 55804, "name": "Compound_55804", "mw": 217.7 }, { "smiles": "CN(C)CC(C1=CC(=CC=C1)O)O", "cid": 55805, "name": "Compound_55805", "mw": 181.23 }, { "smiles": "COC1=C(C=C(C=C1)C[NH2+]CC(C2=CC(=CC=C2)O)O)O.[Cl-]", "cid": 55806, "name": "Compound_55806", "mw": 325.79 }, { "smiles": "COC1=C(C=C(C=C1)CNCC(C2=CC(=CC=C2)O)O)O", "cid": 55807, "name": "Compound_55807", "mw": 289.33 }, { "smiles": "COC1=C(C=C(C=C1)C[NH2+]CC(C2=CC(=CC=C2)O)O)OC.[Cl-]", "cid": 55808, "name": "Compound_55808", "mw": 339.82 }, { "smiles": "COC1=C(C=C(C=C1)CNCC(C2=CC(=CC=C2)O)O)OC", "cid": 55809, "name": "Compound_55809", "mw": 303.36 }, { "smiles": "CCC[NH2+]CC(C1=CC(=CC=C1)O)O.[Cl-]", "cid": 55810, "name": "Compound_55810", "mw": 231.72 }, { "smiles": "CCCNCC(C1=CC(=CC=C1)O)O", "cid": 55811, "name": "Compound_55811", "mw": 195.26 }, { "smiles": "CC[NH+](CC)CC1=C(C2=C(N1C)C=CC(=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C(=O)OCC.[Cl-]", "cid": 55812, "name": "Compound_55812", "mw": 495.04 }, { "smiles": "CCN(CC)CC1=C(C2=C(N1C)C=CC(=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C(=O)OCC", "cid": 55813, "name": "Compound_55813", "mw": 458.58 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C)C[NH2+]CC4=CC=CC=C4.[Cl-]", "cid": 55814, "name": "Compound_55814", "mw": 529.06 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C)CNCC4=CC=CC=C4", "cid": 55815, "name": "Compound_55815", "mw": 492.6 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C)C[NH+]4CCOCC4.[Cl-]", "cid": 55816, "name": "Compound_55816", "mw": 509.02 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C)CN4CCOCC4", "cid": 55817, "name": "Compound_55817", "mw": 472.56 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C4=CC=CC=C4)C[NH+]5CCOCC5.[Cl-]", "cid": 55818, "name": "Compound_55818", "mw": 571.1 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C4=CC=CC=C4)CN5CCOCC5", "cid": 55819, "name": "Compound_55819", "mw": 534.63 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C4=CC=CC=C4)C[NH+]5CCN(CC5)C.[Cl-]", "cid": 55820, "name": "Compound_55820", "mw": 584.14 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C4=CC=CC=C4)CN5CCN(CC5)C", "cid": 55821, "name": "Compound_55821", "mw": 547.68 }, { "smiles": "CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C3=CC=C(C=C3)C)C[NH+]4CCOCC4.[Cl-]", "cid": 55822, "name": "Compound_55822", "mw": 551.87 }, { "smiles": "CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C3=CC=C(C=C3)C)CN4CCOCC4", "cid": 55823, "name": "Compound_55823", "mw": 515.4 }, { "smiles": "CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C3=CC=C(C=C3)OC)C[NH+]4CCOCC4.[Cl-]", "cid": 55824, "name": "Compound_55824", "mw": 567.86 }, { "smiles": "CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C3=CC=C(C=C3)OC)CN4CCOCC4", "cid": 55825, "name": "Compound_55825", "mw": 531.4 }, { "smiles": "CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)C3=CC=CC=C3)C[NH+]4CCOCC4.[Cl-]", "cid": 55826, "name": "Compound_55826", "mw": 495.8 }, { "smiles": "CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)C3=CC=CC=C3)CN4CCOCC4", "cid": 55827, "name": "Compound_55827", "mw": 459.34 }, { "smiles": "CCOC(=O)C1=C(NC2=C1C(=C(C(=C2)CN(C)C)O)CN(C)C)C", "cid": 55828, "name": "Compound_55828", "mw": 333.43 }, { "smiles": "CCOC(=O)C1=C(N(C2=C1C(=C(C(=C2)CN(C)C)O)CN(C)C)C)C", "cid": 55829, "name": "Compound_55829", "mw": 347.46 }, { "smiles": "CN1CCC2=CC=CC=C21", "cid": 55830, "name": "Compound_55830", "mw": 133.19 }, { "smiles": "CCCCOC1=C(C(=C(C=C1I)I)OCC(=O)O)I", "cid": 55832, "name": "Compound_55832", "mw": 601.94 }, { "smiles": "C[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)C2=C3C(=C(C=C2)O)C(=CC4=C3OC(=O)C5=C4C(=CC(=C5)C=C)OC)OC)O)N(C)C)O", "cid": 55833, "name": "Compound_55833", "mw": 521.57 }, { "smiles": "CC(=C1CC2C(CC(=O)O2)(C(=O)C1)C)C", "cid": 55834, "name": "Compound_55834", "mw": 208.26 }, { "smiles": "CC(C)C1CC2C(CC(=O)O2)(C(=O)C1)C", "cid": 55835, "name": "Compound_55835", "mw": 210.27 }, { "smiles": "CC(=C)C1CC(C2(CC(=O)OC2C1)C)O", "cid": 55836, "name": "Compound_55836", "mw": 210.27 }, { "smiles": "CC1CCC(C(=O)C1C[NH+]2CCCCC2)C(C)C.[Cl-]", "cid": 55837, "name": "Compound_55837", "mw": 287.87 }, { "smiles": "CC1CCC(C(=O)C1CN2CCCCC2)C(C)C", "cid": 55838, "name": "Compound_55838", "mw": 251.41 }, { "smiles": "CCN(CC)C(C(C)C)C(=O)NC1=C(C(=NO1)C)CCOC", "cid": 55839, "name": "Compound_55839", "mw": 311.43 }, { "smiles": "CCCCOCCC1=C(ON=C1C)NC(=O)CN(CC)CC", "cid": 55840, "name": "Compound_55840", "mw": 311.43 }, { "smiles": "C1CCC2=C(C1)C=C3C=CC4=C5C3=C2C=CC5=C(C=C4)[N+](=O)[O-]", "cid": 55841, "name": "Compound_55841", "mw": 301.35 }, { "smiles": "C1CCC2=C(C1)C=C3C=CC4=C(C=CC5=C4C3=C2C=C5)[N+](=O)[O-]", "cid": 55842, "name": "Compound_55842", "mw": 301.35 }, { "smiles": "CC(=C(C(=O)O)NC(=O)C1=CC=CC=C1)C", "cid": 55843, "name": "Compound_55843", "mw": 219.24 }, { "smiles": "CC1=C(ON=C1C)NC(=O)C2=CC=C(C=C2)N", "cid": 55844, "name": "Compound_55844", "mw": 231.25 }, { "smiles": "CCOCCC1=C(ON=C1C)NC(=O)CN(C)C", "cid": 55845, "name": "Compound_55845", "mw": 255.32 }, { "smiles": "C1CC(C=C1)C2=CC=C(C=C2)OCC(=O)O", "cid": 55846, "name": "Compound_55846", "mw": 218.25 }, { "smiles": "CCOC1=CC=C(C=C1)NC(=O)O", "cid": 55847, "name": "Compound_55847", "mw": 181.19 }, { "smiles": "CCCN1CCC[C@@H]2[C@H]1C3=CC=CC=C3[C@@H]2C4=CC=CC=C4", "cid": 55848, "name": "Compound_55848", "mw": 291.44 }, { "smiles": "C1C[C@H]2[C@@H](C3=CC=CC=C3[C@H]2NC1)C4=CC=C(C=C4)N", "cid": 55849, "name": "Compound_55849", "mw": 264.37 }, { "smiles": "CN1CCC[C@@H]2[C@H]1C3=CC=CC=C3[C@H]2C4=CC=C(C=C4)N", "cid": 55850, "name": "Compound_55850", "mw": 278.4 }, { "smiles": "C1C[C@H]2[C@H](C3=CC=CC=C3[C@H]2NC1)C4=CC(=CC=C4)N", "cid": 55851, "name": "Compound_55851", "mw": 264.37 }, { "smiles": "CC1=C(C=C(C=C1)[C@H]2[C@@H]3CCCN[C@@H]3C4=CC=CC=C24)N", "cid": 55852, "name": "Compound_55852", "mw": 278.4 }, { "smiles": "COC1=CC2=C(C=C1)[C@@H]3[C@H]([C@@H]2C4=CC=C(C=C4)N)CCCN3", "cid": 55853, "name": "Compound_55853", "mw": 294.4 }, { "smiles": "C1C[C@H]2[C@@H](C3=C([C@H]2NC1)C=CC(=C3)O)C4=CC=C(C=C4)N", "cid": 55854, "name": "Compound_55854", "mw": 280.37 }, { "smiles": "C1C[C@H]2[C@H](C3=C([C@H]2NC1)C=CC(=C3)O)C4=CC=C(C=C4)N", "cid": 55855, "name": "Compound_55855", "mw": 280.37 }, { "smiles": "CC1=CC=C(C=C1)[C@@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)OC", "cid": 55856, "name": "Compound_55856", "mw": 293.41 }, { "smiles": "CC1=CC=C(C=C1)[C@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)O", "cid": 55857, "name": "Compound_55857", "mw": 279.38 }, { "smiles": "CC1=CC=C(C=C1)[C@@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)O", "cid": 55858, "name": "Compound_55858", "mw": 279.38 }, { "smiles": "CC1=C(C=C(C=C1)[C@@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)O)N", "cid": 55859, "name": "Compound_55859", "mw": 294.4 }, { "smiles": "CC(C)C1=CC=C(C=C1)[C@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)O", "cid": 55860, "name": "Compound_55860", "mw": 307.44 }, { "smiles": "CC(C)C1=CC=C(C=C1)[C@@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)O", "cid": 55861, "name": "Compound_55861", "mw": 307.44 }, { "smiles": "CN(C)C1=CC=C(C=C1)[C@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)OC", "cid": 55862, "name": "Compound_55862", "mw": 322.45 }, { "smiles": "CN(C)C1=CC=C(C=C1)[C@@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)O", "cid": 55863, "name": "Compound_55863", "mw": 308.42 }, { "smiles": "CC1=CC=C(C=C1)[C@H]2[C@@H]3CCCN([C@@H]3C4=C2C=C(C=C4)O)C", "cid": 55864, "name": "Compound_55864", "mw": 293.41 }, { "smiles": "COC1=C(C=C2[C@@H]3[C@@H](CCCN3)[C@@H](C2=C1)C4=CC=C(C=C4)N)OC", "cid": 55865, "name": "Compound_55865", "mw": 324.42 }, { "smiles": "C1C[C@H]2[C@H](C3=CC=CC=C3[C@H]2NC1)C4=CC=CC=C4C(F)(F)F", "cid": 55866, "name": "Compound_55866", "mw": 317.35 }, { "smiles": "C1C[C@H]2[C@@H](C3=CC=CC=C3[C@H]2NC1)C4=CC=NC=C4", "cid": 55867, "name": "Compound_55867", "mw": 250.34 }, { "smiles": "C[NH+](CC=C)C(CC1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 55868, "name": "Compound_55868", "mw": 287.83 }, { "smiles": "CN(CC=C)C(CC1=CC=CC=C1)C2=CC=CC=C2", "cid": 55869, "name": "Compound_55869", "mw": 251.37 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=NC4=C1C=C[C@H]([C@@H]4O)O", "cid": 55870, "name": "Compound_55870", "mw": 277.32 }, { "smiles": "CC1=C2C=CC3=C(C2=NC4=CC=CC=C14)[C@@H]([C@H](C=C3)O)O", "cid": 55871, "name": "Compound_55871", "mw": 277.32 }, { "smiles": "CCN(CC)C(=S)SCC1=NC2=CC=CC=C2N1CNC(=O)C3=CC=CC=C3", "cid": 55872, "name": "Compound_55872", "mw": 412.58 }, { "smiles": "CCN(CC)C(=S)SCC1=NC2=CC=CC=C2N1CC3=CC4=CC=CC=C4C=C3", "cid": 55873, "name": "Compound_55873", "mw": 419.62 }, { "smiles": "CCN(CC)C(=S)SCC1=NC2=CC=CC=C2N1CC3=C(C=CC(=C3)O)O", "cid": 55874, "name": "Compound_55874", "mw": 401.56 }, { "smiles": "CCCN1CCC[C@@H]2[C@H]1C3=CC=CC=C3[C@H]2C4=CC=CC=C4", "cid": 55875, "name": "Compound_55875", "mw": 291.44 }, { "smiles": "CN1CCC[C@@H]2[C@H]1C3=CC=CC=C3[C@@H]2C4=CC=C(C=C4)N", "cid": 55876, "name": "Compound_55876", "mw": 278.4 }, { "smiles": "CC1=C(C=C(C=C1)[C@@H]2[C@@H]3CCCN[C@@H]3C4=CC=CC=C24)N", "cid": 55877, "name": "Compound_55877", "mw": 278.4 }, { "smiles": "COC1=CC2=C(C=C1)[C@@H]3[C@H]([C@H]2C4=CC=C(C=C4)N)CCCN3", "cid": 55878, "name": "Compound_55878", "mw": 294.4 }, { "smiles": "CC1=C(C=C(C=C1)[C@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)O)N", "cid": 55879, "name": "Compound_55879", "mw": 294.4 }, { "smiles": "CC1=CC=C(C=C1)[C@@H]2[C@@H]3CCCN([C@@H]3C4=C2C=C(C=C4)O)C", "cid": 55880, "name": "Compound_55880", "mw": 293.41 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C=CC3=CC=CC=C3", "cid": 55881, "name": "Compound_55881", "mw": 333.39 }, { "smiles": "C[NH+](CCC1=CC=CC=C1)CCC(C2=CC=C(C=C2)Cl)O.[Cl-]", "cid": 55882, "name": "Compound_55882", "mw": 340.29 }, { "smiles": "CN(CCC1=CC=CC=C1)CCC(C2=CC=C(C=C2)Cl)O", "cid": 55883, "name": "Compound_55883", "mw": 303.83 }, { "smiles": "CC(C)(CNC(=O)N)NCC(COC(=O)C1=CC=CC=C1F)O.OS(=O)(=O)O", "cid": 55884, "name": "Compound_55884", "mw": 425.44 }, { "smiles": "CC(C)(CNC(=O)N)NCC(COC(=O)C1=CC=CC=C1F)O", "cid": 55885, "name": "Compound_55885", "mw": 327.36 }, { "smiles": "CCCC[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O", "cid": 55886, "name": "Compound_55886", "mw": 374.43 }, { "smiles": "CCCCCCCCCCCCCC[NH3+].C(=O)(C(=O)[O-])O", "cid": 55889, "name": "Compound_55889", "mw": 303.44 }, { "smiles": "CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3", "cid": 55891, "name": "Compound_55891", "mw": 563.67 }, { "smiles": "C1C2=CC=CC=C2C3=C1C(=CC=C3)C(=O)N=[N+]=[N-]", "cid": 55892, "name": "Compound_55892", "mw": 235.25 }, { "smiles": "C1(=C(SSC1(Cl)Cl)Cl)Cl", "cid": 55894, "name": "Compound_55894", "mw": 241.98 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)N=CN(C)C", "cid": 55895, "name": "Compound_55895", "mw": 389.41 }, { "smiles": "CCC(=C)CCCC(C)COC(=O)C", "cid": 55896, "name": "Compound_55896", "mw": 198.31 }, { "smiles": "C1CS(=O)C(S1)C2=CC=CC=C2", "cid": 55897, "name": "Compound_55897", "mw": 198.31 }, { "smiles": "COC(=O)C12CCCN1N2", "cid": 55898, "name": "Compound_55898", "mw": 142.16 }, { "smiles": "CNC(=O)C12CCCN1N2", "cid": 55899, "name": "Compound_55899", "mw": 141.17 }, { "smiles": "CCC1=CC(=C(C(=C1O)C(=O)NC[C@@H]2CCC[NH+]2CC)OC)CC.CS(=O)(=O)[O-]", "cid": 55900, "name": "Compound_55900", "mw": 430.57 }, { "smiles": "CCC1=CC(=C(C(=C1O)C(=O)NC[C@@H]2CCCN2CC)OC)CC", "cid": 55901, "name": "Compound_55901", "mw": 334.46 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N", "cid": 55903, "name": "Compound_55903", "mw": 327.34 }, { "smiles": "C1=CC2=C(C(=C1)OC(=O)C3=CC=C(C=C3)N=C(N)N)N=CC=C2", "cid": 55905, "name": "Compound_55905", "mw": 306.32 }, { "smiles": "COC(=O)C1=CC=CC=C1OC(=O)C2=CC=C(C=C2)N=C(N)N", "cid": 55906, "name": "Compound_55906", "mw": 313.31 }, { "smiles": "COC1=C(C=CC(=C1)CC=C)OC(=O)C2=CC=C(C=C2)N=C(N)N", "cid": 55907, "name": "Compound_55907", "mw": 325.37 }, { "smiles": "CCCCCCC1=C(C=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N)O", "cid": 55908, "name": "Compound_55908", "mw": 355.44 }, { "smiles": "CC1C(=O)N(C2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3)C", "cid": 55909, "name": "Compound_55909", "mw": 309.33 }, { "smiles": "CC(CC1=CNC2=CC=CC=C21)[NH+](C)CC#C.[Br-]", "cid": 55910, "name": "Compound_55910", "mw": 307.24 }, { "smiles": "CC(CC1=CNC2=CC=CC=C21)N(C)CC#C", "cid": 55911, "name": "Compound_55911", "mw": 226.32 }, { "smiles": "CCOC1=CC=C(C=C1)N(CC(=O)N(C)C)C(=O)CN(C)C", "cid": 55912, "name": "Compound_55912", "mw": 307.39 }, { "smiles": "CCCOP1(=O)C(CC(O1)(C)C)(C)O", "cid": 55913, "name": "Compound_55913", "mw": 222.22 }, { "smiles": "C1[C@@H](O[C@@H](C1O)CO)N2C=NC3=C(N=C(N=C32)Br)N", "cid": 55914, "name": "Compound_55914", "mw": 330.14 }, { "smiles": "CCN1CC2C[NH+](CC(C1)C2OC(=O)C3=CC=C(C=C3)Cl)C.[Cl-]", "cid": 55915, "name": "Compound_55915", "mw": 359.3 }, { "smiles": "CCN1CC2CN(CC(C1)C2OC(=O)C3=CC=C(C=C3)Cl)C", "cid": 55916, "name": "Compound_55916", "mw": 322.84 }, { "smiles": "C1CC(=O)NN=C1C2=CC=C(C=C2)N3C=CN=C3.Cl", "cid": 55917, "name": "Compound_55917", "mw": 276.73 }, { "smiles": "C1CC(=O)NN=C1C2=CC=C(C=C2)N3C=CN=C3", "cid": 55918, "name": "Compound_55918", "mw": 240.27 }, { "smiles": "CCCN1C(=C2CCCCC2=C(C1=O)C(=N)C)O", "cid": 55921, "name": "Compound_55921", "mw": 248.33 }, { "smiles": "CC(=N)C1=C2CCCCC2=C(N(C1=O)C)O", "cid": 55922, "name": "Compound_55922", "mw": 220.27 }, { "smiles": "CCN1C(=C2CCCCC2=C(C1=O)C(=N)C)O", "cid": 55923, "name": "Compound_55923", "mw": 234.3 }, { "smiles": "CCCCN1C(=C2CCCCC2=C(C1=O)C(=N)C)O", "cid": 55924, "name": "Compound_55924", "mw": 262.35 }, { "smiles": "CCCCCCN1C(=C2CCCCC2=C(C1=O)C(=N)C)O", "cid": 55925, "name": "Compound_55925", "mw": 290.41 }, { "smiles": "CCN1C(=C2CCCCCC2=C(C1=O)C(=N)C)O", "cid": 55926, "name": "Compound_55926", "mw": 248.33 }, { "smiles": "CCOC1=C2CCCCC2=C(C(=O)N1)C(=N)C", "cid": 55927, "name": "Compound_55927", "mw": 234.3 }, { "smiles": "CCCOC1=C2CCCCC2=C(C(=O)N1)C(=N)C", "cid": 55928, "name": "Compound_55928", "mw": 248.33 }, { "smiles": "CC(C)OC1=C2CCCCC2=C(C(=O)N1)C(=N)C", "cid": 55929, "name": "Compound_55929", "mw": 248.33 }, { "smiles": "CCCCCCOC1=C2CCCCC2=C(C(=O)N1)C(=N)C", "cid": 55930, "name": "Compound_55930", "mw": 290.41 }, { "smiles": "CC(C)OC1=C2CCCCCC2=C(C(=O)N1)C(=N)C", "cid": 55931, "name": "Compound_55931", "mw": 262.35 }, { "smiles": "COC1=CC2=C(C=C1)OC(=C2)C3=CC=C(O3)[N+](=O)[O-]", "cid": 55932, "name": "Compound_55932", "mw": 259.22 }, { "smiles": "CCC1=CC2=C(C=C1)N=C(N2)C(F)(F)F", "cid": 55934, "name": "Compound_55934", "mw": 214.19 }, { "smiles": "COC(=O)C1=CC2=C(C=C1)N=C(N2)C(F)(F)F", "cid": 55935, "name": "Compound_55935", "mw": 244.17 }, { "smiles": "C1=CC2=C(C=C1C(=O)N)NC(=N2)C(F)(F)F", "cid": 55936, "name": "Compound_55936", "mw": 229.16 }, { "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)F)F", "cid": 55937, "name": "Compound_55937", "mw": 222.12 }, { "smiles": "C1=CC(=C(C2=C1NC(=N2)C(F)(F)F)F)Cl", "cid": 55938, "name": "Compound_55938", "mw": 238.57 }, { "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)F)Cl", "cid": 55939, "name": "Compound_55939", "mw": 238.57 }, { "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)Cl)F", "cid": 55940, "name": "Compound_55940", "mw": 238.57 }, { "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)Br)F", "cid": 55941, "name": "Compound_55941", "mw": 283.02 }, { "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)Br)Cl", "cid": 55942, "name": "Compound_55942", "mw": 299.48 }, { "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)Cl)I", "cid": 55943, "name": "Compound_55943", "mw": 346.48 }, { "smiles": "COC1=C(C=CC2=C1N=C(N2)C(F)(F)F)Cl", "cid": 55944, "name": "Compound_55944", "mw": 250.61 }, { "smiles": "CC1=C(C=CC2=C1N=C(N2)C(F)(F)F)Cl", "cid": 55945, "name": "Compound_55945", "mw": 234.61 }, { "smiles": "CC1=C(C2=C(C=C1)NC(=N2)C(F)(F)F)Br", "cid": 55946, "name": "Compound_55946", "mw": 279.06 }, { "smiles": "CC(C)(C)C1=CC2=C(C(=C1)Br)N=C(N2)C(F)(F)F", "cid": 55947, "name": "Compound_55947", "mw": 321.14 }, { "smiles": "C1=C(C=C2C(=C1C#N)N=C(N2)C(F)(F)F)Cl", "cid": 55948, "name": "Compound_55948", "mw": 245.59 }, { "smiles": "C1=C(C=C2C(=C1C(F)(F)F)N=C(N2)C(F)(F)F)Cl", "cid": 55949, "name": "Compound_55949", "mw": 288.58 }, { "smiles": "C1=CC(=C2C(=C1O)NC(=N2)C(F)(F)F)O", "cid": 55951, "name": "Compound_55951", "mw": 218.13 }, { "smiles": "COC1=C(C=C2C(=C1)NC(=N2)C(F)(F)F)OC", "cid": 55952, "name": "Compound_55952", "mw": 246.19 }, { "smiles": "COC1=C2C(=C(C=C1)OC)N=C(N2)C(F)(F)F", "cid": 55953, "name": "Compound_55953", "mw": 246.19 }, { "smiles": "C1=C2C(=C(C(=C1Br)Cl)Cl)N=C(N2)C(F)(F)F", "cid": 55954, "name": "Compound_55954", "mw": 333.92 }, { "smiles": "C1=C2C(=C(C(=C1Cl)Br)Cl)N=C(N2)C(F)(F)F", "cid": 55955, "name": "Compound_55955", "mw": 333.92 }, { "smiles": "COC1=C(C=C2C(=C1Cl)N=C(N2)C(F)(F)F)Cl", "cid": 55956, "name": "Compound_55956", "mw": 285.05 }, { "smiles": "CCNC(=O)OC1=C2C(=CC(=C1Cl)Cl)NC(=N2)C(F)(F)F", "cid": 55957, "name": "Compound_55957", "mw": 342.1 }, { "smiles": "CN(C)C(=O)OC1=C2C(=CC(=C1Cl)Cl)NC(=N2)C(F)(F)F", "cid": 55958, "name": "Compound_55958", "mw": 342.1 }, { "smiles": "CC1=C2C(=CC(=C1Cl)Br)NC(=N2)C(F)(F)F", "cid": 55959, "name": "Compound_55959", "mw": 313.5 }, { "smiles": "CC1=CC2=C(C(=C1C)[N+](=O)[O-])N=C(N2)C(F)(F)F", "cid": 55960, "name": "Compound_55960", "mw": 259.19 }, { "smiles": "CC1=C(C=C2C(=C1[N+](=O)[O-])N=C(N2)C(F)(F)F)Cl", "cid": 55961, "name": "Compound_55961", "mw": 279.61 }, { "smiles": "CC1=C(C=C2C(=C1[N+](=O)[O-])N=C(N2)C(F)(F)F)Br", "cid": 55962, "name": "Compound_55962", "mw": 324.06 }, { "smiles": "C12=C(C(=C(C(=C1Br)F)Br)Br)N=C(N2)C(F)(F)F", "cid": 55963, "name": "Compound_55963", "mw": 440.81 }, { "smiles": "C12=C(C(=C(C(=C1Br)Cl)F)Cl)N=C(N2)C(F)(F)F", "cid": 55964, "name": "Compound_55964", "mw": 351.91 }, { "smiles": "C1(=C(C2=C(C(=C1Cl)Cl)NC(=N2)C(F)(F)F)Cl)N", "cid": 55965, "name": "Compound_55965", "mw": 304.49 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=C(C(=C(C3=C2NC(=N3)C(F)(F)F)Cl)Cl)Cl", "cid": 55966, "name": "Compound_55966", "mw": 408.59 }, { "smiles": "CN(C)C1=C(C(=C(C2=C1NC(=N2)C(F)(F)F)Cl)Cl)Cl", "cid": 55967, "name": "Compound_55967", "mw": 332.54 }, { "smiles": "COC1=C(C(=C(C2=C1NC(=N2)C(F)(F)F)OC)Cl)Cl", "cid": 55968, "name": "Compound_55968", "mw": 315.08 }, { "smiles": "COC1=C(C2=C(C(=C1OC)Cl)N=C(N2)C(F)(F)F)Cl", "cid": 55969, "name": "Compound_55969", "mw": 315.08 }, { "smiles": "C1=CC=C(C=C1)NC2=NC=CC(=N2)NC3=CC=CC=C3C(=O)O", "cid": 55970, "name": "Compound_55970", "mw": 306.33 }, { "smiles": "CCOC(=O)C1=CC2=C(C=C1)N=C(N2)C(F)(F)F", "cid": 55971, "name": "Compound_55971", "mw": 258.2 }, { "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)Cl)Br", "cid": 55972, "name": "Compound_55972", "mw": 299.48 }, { "smiles": "C1=C2C(=C(C(=C1F)Cl)Br)N=C(N2)C(F)(F)F", "cid": 55973, "name": "Compound_55973", "mw": 317.47 }, { "smiles": "CC1=CC(=NO1)C(=O)NNC", "cid": 55974, "name": "Compound_55974", "mw": 155.16 }, { "smiles": "C1=CC(=O)C2=C(C(=C1)S)SOC2=O", "cid": 55977, "name": "Compound_55977", "mw": 212.25 }, { "smiles": "C[NH+](CCC(=O)O)CCCl.[Cl-]", "cid": 55978, "name": "Compound_55978", "mw": 202.08 }, { "smiles": "CN(CCC(=O)O)CCCl", "cid": 55979, "name": "Compound_55979", "mw": 165.62 }, { "smiles": "C(CCl)N(CCCl)OCCCl", "cid": 55980, "name": "Compound_55980", "mw": 220.53 }, { "smiles": "C1=C(C(=CC(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)C3=CC(=C(C=C3Cl)C4=CC(=C(C=C4Cl)Cl)Cl)Cl", "cid": 55981, "name": "Compound_55981", "mw": 650.86 }, { "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)C3=C(C=C(C(=C3)Cl)C4=C(C=CC(=C4)Cl)Cl)Cl)Cl)Cl", "cid": 55982, "name": "Compound_55982", "mw": 581.97 }, { "smiles": "C1=CC(=CC(=C1)Cl)C2=CC(=C(C=C2Cl)C3=C(C=C(C(=C3)Cl)C4=CC(=CC=C4)Cl)Cl)Cl", "cid": 55983, "name": "Compound_55983", "mw": 513.08 }, { "smiles": "CC[NH+](CC)CCNC(=O)C1=CC(=C(C=C1OC)N(C)C)[N+](=O)[O-].[Cl-]", "cid": 55984, "name": "Compound_55984", "mw": 374.87 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N(C)C)[N+](=O)[O-]", "cid": 55985, "name": "Compound_55985", "mw": 338.41 }, { "smiles": "CC1=CC=CC=C1NC2=NN=C(S2)SCC(=O)NNC3=CC=CC=C3OC", "cid": 55986, "name": "Compound_55986", "mw": 401.52 }, { "smiles": "CC1=CC=CC=C1NC2=NN=C(S2)SCC(=O)NNC3=CC=CC=C3C", "cid": 55987, "name": "Compound_55987", "mw": 385.52 }, { "smiles": "CC1=CC=C(C=C1)NC2=NN=C(S2)SCC(=O)NNC3=CC=CC=C3C", "cid": 55988, "name": "Compound_55988", "mw": 385.52 }, { "smiles": "C1=C(C(=C(N=C1I)I)OCC(=O)O)I", "cid": 55990, "name": "Compound_55990", "mw": 530.83 }, { "smiles": "CC1CC(=O)NC2=CC=CC=C2N1C(=O)N", "cid": 55992, "name": "Compound_55992", "mw": 219.24 }, { "smiles": "CN1C[C@H](C2=C(C1)C(=CC=C2)N)C3=CC=CC=C3", "cid": 55993, "name": "Compound_55993", "mw": 238.33 }, { "smiles": "CCC(CCCCC1CCC2C1CC(=O)C2)OC", "cid": 55994, "name": "Compound_55994", "mw": 252.4 }, { "smiles": "CN(CCCC#N)CCCC#N", "cid": 55995, "name": "Compound_55995", "mw": 165.24 }, { "smiles": "C(CCl)N(CCCl)OCCBr", "cid": 55996, "name": "Compound_55996", "mw": 264.98 }, { "smiles": "C1=CC(=CC=C1OC2=CN=C(C=C2)C(=O)O)Cl", "cid": 55998, "name": "Compound_55998", "mw": 249.65 }, { "smiles": "CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1NC(=O)CN(C)N=O", "cid": 55999, "name": "Compound_55999", "mw": 352.4 }, { "smiles": "C1CN(CCN1C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4", "cid": 56002, "name": "Compound_56002", "mw": 385.47 }, { "smiles": "COC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=CC=CC=C4)OC", "cid": 56003, "name": "Compound_56003", "mw": 445.52 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=CC=CC=C4", "cid": 56004, "name": "Compound_56004", "mw": 475.55 }, { "smiles": "CC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)NC(=O)C4=CC(=C(C=C4)OC)OC", "cid": 56005, "name": "Compound_56005", "mw": 459.55 }, { "smiles": "COC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=CC=C(C=C4)Cl)OC", "cid": 56006, "name": "Compound_56006", "mw": 479.96 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=CC=C(C=C4)Cl", "cid": 56007, "name": "Compound_56007", "mw": 509.99 }, { "smiles": "CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 56008, "name": "Compound_56008", "mw": 598.09 }, { "smiles": "C1CC(=CC2=C1C=CC(=C2)C(=O)O)N3C=CN=C3", "cid": 56009, "name": "Compound_56009", "mw": 240.26 }, { "smiles": "CC(=O)N[C@@H](CSC(=C(C(=C(Cl)Cl)Cl)Cl)Cl)C(=O)O", "cid": 56010, "name": "Compound_56010", "mw": 387.5 }, { "smiles": "C[C@@]1([C@@H](N2C(S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3", "cid": 56012, "name": "Compound_56012", "mw": 300.3 }, { "smiles": "CCCCNCC(=C)Br", "cid": 56013, "name": "Compound_56013", "mw": 192.1 }, { "smiles": "C[NH+](CCC(=O)OC)CCCl.[Cl-]", "cid": 56014, "name": "Compound_56014", "mw": 216.11 }, { "smiles": "CN(CCC(=O)OC)CCCl", "cid": 56015, "name": "Compound_56015", "mw": 179.65 }, { "smiles": "CC(=O)N(CC(COC)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I", "cid": 56016, "name": "Compound_56016", "mw": 835.17 }, { "smiles": "C[NH+](CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC.[Cl-]", "cid": 56017, "name": "Compound_56017", "mw": 395.93 }, { "smiles": "CCCC=CCC=O", "cid": 56018, "name": "Compound_56018", "mw": 112.17 }, { "smiles": "CCC(C)(C#CC(=O)O)O", "cid": 56019, "name": "Compound_56019", "mw": 142.15 }, { "smiles": "C1C(O1)CC(=O)N", "cid": 56020, "name": "Compound_56020", "mw": 101.11 }, { "smiles": "CC1=C(N=C(C2=CC=CC=C12)OC)C(=O)NCCN(C)C", "cid": 56021, "name": "Compound_56021", "mw": 287.36 }, { "smiles": "CC1=C(N=C(C2=CC=CC=C12)Cl)C(=O)NCCN(C)C", "cid": 56022, "name": "Compound_56022", "mw": 291.78 }, { "smiles": "CC(=NNS(=O)(=O)N(CCCl)CCCl)C", "cid": 56025, "name": "Compound_56025", "mw": 276.19 }, { "smiles": "CCCCCC=CBr", "cid": 56026, "name": "Compound_56026", "mw": 177.08 }, { "smiles": "CCON(CCCl)CCCl", "cid": 56027, "name": "Compound_56027", "mw": 186.08 }, { "smiles": "CC1(C(=O)NC(=O)NC1=O)CC(=C)Br", "cid": 56028, "name": "Compound_56028", "mw": 261.07 }, { "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C(=NNC(=O)N)CO", "cid": 56029, "name": "Compound_56029", "mw": 228.16 }, { "smiles": "C1=C(C(=CC(=C1Cl)Cl)[N+](=O)[O-])NCC(=O)O", "cid": 56030, "name": "Compound_56030", "mw": 265.05 }, { "smiles": "CC1=C(C(=CC=C1)CC2=CN=CN2)C.Cl", "cid": 56031, "name": "Compound_56031", "mw": 222.72 }, { "smiles": "CC1=C(C(=CC=C1)CC2=CN=CN2)C", "cid": 56032, "name": "Compound_56032", "mw": 186.26 }, { "smiles": "COC(=O)C(C1=CC=CC=C1O)NCCNC(C2=CC=CC=C2O)C(=O)OC", "cid": 56033, "name": "Compound_56033", "mw": 388.42 }, { "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Br)Cl)Cl", "cid": 56034, "name": "Compound_56034", "mw": 294.79 }, { "smiles": "CC(CC#N)NC(C)CC#N", "cid": 56035, "name": "Compound_56035", "mw": 151.21 }, { "smiles": "CC1=NSC(=C1)NC(=O)CN(C)C", "cid": 56036, "name": "Compound_56036", "mw": 199.28 }, { "smiles": "CC[N+](CC)(CC)CCCCCSC1=NC(=CC(=N1)C)C.[Br-]", "cid": 56037, "name": "Compound_56037", "mw": 390.44 }, { "smiles": "CC1=CC(=NC(=N1)SCCCCCCNC2=CC=CC=C2)C", "cid": 56039, "name": "Compound_56039", "mw": 315.49 }, { "smiles": "C[N+](C)(C)CC1=CC2=C(N1)C=CC(=C2)CC3=CC4=C(C=C3)NC(=C4)C[N+](C)(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]", "cid": 56040, "name": "Compound_56040", "mw": 612.77 }, { "smiles": "C[N+](C)(C)CC1=CNC2=C1C=C(C=C2)CCC3=CC4=C(C=C3)NC=C4C[N+](C)(C)C.[I-].[I-]", "cid": 56042, "name": "Compound_56042", "mw": 658.41 }, { "smiles": "C1=CC(=CC(=C1)Br)CN=C(N)N", "cid": 56044, "name": "Compound_56044", "mw": 228.09 }, { "smiles": "C1=CC(=O)C(=C(C=C1N=O)NC=O)O", "cid": 56045, "name": "Compound_56045", "mw": 194.15 }, { "smiles": "CC(=NNS(=O)(=O)N(CCCl)CCCl)C(=O)C", "cid": 56046, "name": "Compound_56046", "mw": 304.2 }, { "smiles": "CC(CO)(CO)N.C(C(C(=O)O)N)C(=O)O", "cid": 56047, "name": "Compound_56047", "mw": 238.24 }, { "smiles": "CCNNC(=O)C1=NOC(=C1)C", "cid": 56048, "name": "Compound_56048", "mw": 169.18 }, { "smiles": "CC(C)OC(=O)NCCCOC(=O)N", "cid": 56049, "name": "Compound_56049", "mw": 204.23 }, { "smiles": "CC(C)CNCCCCN", "cid": 56050, "name": "Compound_56050", "mw": 144.26 }, { "smiles": "CC1=NC=C(N1)C2=CSC(=N2)N=C(N)N", "cid": 56051, "name": "Compound_56051", "mw": 222.28 }, { "smiles": "CC(CCC1=CC=C(C=C1)O)NCC(C2=CC=C(C=C2)O)O", "cid": 56052, "name": "Compound_56052", "mw": 301.39 }, { "smiles": "COC(=O)C=CC(=O)NC1=NN=CS1", "cid": 56053, "name": "Compound_56053", "mw": 213.22 }, { "smiles": "C1=NN=C(S1)NC(=O)C=CC(=O)N", "cid": 56054, "name": "Compound_56054", "mw": 198.21 }, { "smiles": "CNC(=O)C=CC(=O)NC1=NN=CS1", "cid": 56055, "name": "Compound_56055", "mw": 212.23 }, { "smiles": "C1=NN=C(S1)NC(=O)C=CC(=O)O", "cid": 56056, "name": "Compound_56056", "mw": 199.19 }, { "smiles": "COC1=C(C(=CC=C1)Cl)OC", "cid": 56060, "name": "Compound_56060", "mw": 172.61 }, { "smiles": "COC1=C(C(=C(C=C1)Cl)Cl)OC", "cid": 56061, "name": "Compound_56061", "mw": 207.06 }, { "smiles": "COC1=C(C(=CC(=C1)Cl)Cl)OC", "cid": 56062, "name": "Compound_56062", "mw": 207.06 }, { "smiles": "COC1=C(C=CC(=C1OC)Cl)Cl", "cid": 56063, "name": "Compound_56063", "mw": 207.06 }, { "smiles": "CCOC(=O)CNS(=O)(=O)N(CCCl)CCCl", "cid": 56065, "name": "Compound_56065", "mw": 307.2 }, { "smiles": "CC1=CC2=C(S1)CCC(C2=O)CN[C@@H]3CCC([C@@H]3O)OC4=CC=CC=C4", "cid": 56066, "name": "Compound_56066", "mw": 371.5 }, { "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)O", "cid": 56068, "name": "Compound_56068", "mw": 651.82 }, { "smiles": "C[C@](CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O", "cid": 56069, "name": "Compound_56069", "mw": 430.38 }, { "smiles": "CCOC(C[Se][Se]CC(OCC)OCC)OCC", "cid": 56070, "name": "Compound_56070", "mw": 392.26 }, { "smiles": "C(CCl)N(CCCl)S(=O)(=O)NN", "cid": 56071, "name": "Compound_56071", "mw": 236.12 }, { "smiles": "C(CC#N)CNCCCC#N", "cid": 56072, "name": "Compound_56072", "mw": 151.21 }, { "smiles": "CC(CC(=O)NN=CC1=CC=C(O1)[N+](=O)[O-])O", "cid": 56073, "name": "Compound_56073", "mw": 241.2 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC(=C)Br", "cid": 56074, "name": "Compound_56074", "mw": 275.1 }, { "smiles": "C=CCOC1C(NC(=O)N1)OCC=C", "cid": 56075, "name": "Compound_56075", "mw": 198.22 }, { "smiles": "CCOC(=O)C(C)C1(C(=O)NC(=O)N1)C", "cid": 56076, "name": "Compound_56076", "mw": 214.22 }, { "smiles": "C(CSC(=O)CCl)[NH3+].[Cl-]", "cid": 56077, "name": "Compound_56077", "mw": 190.09 }, { "smiles": "C(CSC(=O)CCl)N", "cid": 56078, "name": "Compound_56078", "mw": 153.63 }, { "smiles": "C=C.C=C1OCCCCO1", "cid": 56079, "name": "Compound_56079", "mw": 142.2 }, { "smiles": "C=C1OCCCCO1", "cid": 56080, "name": "Compound_56080", "mw": 114.14 }, { "smiles": "CC1=C(C(=CC=C1)C(=O)N)OC", "cid": 56081, "name": "Compound_56081", "mw": 165.19 }, { "smiles": "CC(C)COC(=S)SCC(=O)N1C(=O)COC2=CC=CC=C21", "cid": 56082, "name": "Compound_56082", "mw": 339.44 }, { "smiles": "CC(C)CCOC(=S)SCC(=O)N1C(=O)COC2=CC=CC=C21", "cid": 56083, "name": "Compound_56083", "mw": 353.47 }, { "smiles": "CCN(CC)C(=S)SCC(=O)N1C(=O)COC2=CC=CC=C21", "cid": 56084, "name": "Compound_56084", "mw": 338.45 }, { "smiles": "CC1=CC=CC=C1N2CCN(CC2)CCCN3C(=O)C4CC=CCC4C3=O.Cl.Cl", "cid": 56085, "name": "Compound_56085", "mw": 440.42 }, { "smiles": "CC1=CC=CC=C1N2CCN(CC2)CCCN3C(=O)C4CC=CCC4C3=O", "cid": 56086, "name": "Compound_56086", "mw": 367.49 }, { "smiles": "CC1=CC=C(C=C1)N2CCN(CC2)CCCN3C(=O)C4CC=CCC4C3=O.Cl.Cl", "cid": 56087, "name": "Compound_56087", "mw": 440.42 }, { "smiles": "CC1=CC=C(C=C1)N2CCN(CC2)CCCN3C(=O)C4CC=CCC4C3=O", "cid": 56088, "name": "Compound_56088", "mw": 367.49 }, { "smiles": "C1CN(CCN1CCCN2C(=O)C3CC=CCC3C2=O)C4=CC=CC=C4Cl.Cl.Cl", "cid": 56089, "name": "Compound_56089", "mw": 460.83 }, { "smiles": "C1CN(CCN1CCCN2C(=O)C3CC=CCC3C2=O)C4=CC=CC=C4Cl", "cid": 56090, "name": "Compound_56090", "mw": 387.91 }, { "smiles": "CC1=CC=CC=C1C2CNCCN2CCCN3C(=O)C4CCC(C3=O)(C4(C)C)C.Cl.Cl", "cid": 56091, "name": "Compound_56091", "mw": 470.49 }, { "smiles": "CC1=CC=CC=C1C2CNCCN2CCCN3C(=O)C4CCC(C3=O)(C4(C)C)C", "cid": 56092, "name": "Compound_56092", "mw": 397.56 }, { "smiles": "CC1=CC=C(C=C1)N2CCN(CC2)CCCN3C(=O)C4CCC(C3=O)(C4(C)C)C.Cl.Cl", "cid": 56093, "name": "Compound_56093", "mw": 470.49 }, { "smiles": "CC1=CC=C(C=C1)N2CCN(CC2)CCCN3C(=O)C4CCC(C3=O)(C4(C)C)C", "cid": 56094, "name": "Compound_56094", "mw": 397.56 }, { "smiles": "CC1(C2CCC1(C(=O)N(C2=O)CCCN3CCN(CC3)C4=CC=CC=C4Cl)C)C.Cl.Cl", "cid": 56095, "name": "Compound_56095", "mw": 490.9 }, { "smiles": "CC1(C2CCC1(C(=O)N(C2=O)CCCN3CCN(CC3)C4=CC=CC=C4Cl)C)C", "cid": 56096, "name": "Compound_56096", "mw": 417.98 }, { "smiles": "CC1(C2CCC1(C(=O)N(C2=O)CCCN3CCN(CC3)C4=CC=C(C=C4)Cl)C)C.Cl.Cl", "cid": 56097, "name": "Compound_56097", "mw": 490.9 }, { "smiles": "CC1(C2CCC1(C(=O)N(C2=O)CCCN3CCN(CC3)C4=CC=C(C=C4)Cl)C)C", "cid": 56098, "name": "Compound_56098", "mw": 417.98 }, { "smiles": "CC1=NOC(=C1)NC(=O)CN(C)C", "cid": 56099, "name": "Compound_56099", "mw": 183.21 }, { "smiles": "CC1=NC(=CC2=CC=C(C=C2)OC)C(=O)N1C3=CC=CC=C3C4=NC5=CC=CC=C5N4", "cid": 56101, "name": "Compound_56101", "mw": 408.46 }, { "smiles": "C1CCC(CC1)N.C1=CC2=NNN=C2C=C1", "cid": 56106, "name": "Compound_56106", "mw": 218.3 }, { "smiles": "CCCOC1C(NC(=O)N1)OCCC", "cid": 56107, "name": "Compound_56107", "mw": 202.25 }, { "smiles": "CCOC(=O)C1=C(NC(=C(C1C2=C3C(=CC=C2)OCO3)C(=O)OC)C)C", "cid": 56108, "name": "Compound_56108", "mw": 359.38 }, { "smiles": "C1=CC=C2C(=C1)N=C(S2)NC(=O)C(=O)O", "cid": 56109, "name": "Compound_56109", "mw": 222.22 }, { "smiles": "CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)N(C)S(=O)(=O)C)OC", "cid": 56112, "name": "Compound_56112", "mw": 369.49 }, { "smiles": "CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)NCS(=O)(=O)N(C)C)OC", "cid": 56113, "name": "Compound_56113", "mw": 398.53 }, { "smiles": "CCN1CCCC1CNC(=O)C2=C(C=C(C(=C2)NCS(=O)(=O)N(C)C)C)OC", "cid": 56114, "name": "Compound_56114", "mw": 412.56 }, { "smiles": "CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)Cl)NCS(=O)(=O)N(C)C", "cid": 56115, "name": "Compound_56115", "mw": 432.97 }, { "smiles": "C1OC2=C(O1)C=C(C=C2)C=CC=CC(=O)NCC(=O)O", "cid": 56116, "name": "Compound_56116", "mw": 275.26 }, { "smiles": "CC(C)(C(=O)O)NC(=O)C=CC=CC1=CC2=C(C=C1)OCO2", "cid": 56117, "name": "Compound_56117", "mw": 303.31 }, { "smiles": "CCOC(=O)CNC1=CC(=C(C=C1[N+](=O)[O-])Cl)Cl", "cid": 56120, "name": "Compound_56120", "mw": 293.11 }, { "smiles": "CCC(C(=O)O)OC1=CC=CC=C1I", "cid": 56121, "name": "Compound_56121", "mw": 306.1 }, { "smiles": "CCC(C(=O)O)OC1=CC=C(C=C1)I", "cid": 56122, "name": "Compound_56122", "mw": 306.1 }, { "smiles": "CCC(C(=O)O)OC1=C(C(=C(C=C1Cl)I)Cl)I", "cid": 56123, "name": "Compound_56123", "mw": 500.88 }, { "smiles": "C(C(C(=O)OS(=O)(=O)O)N)S", "cid": 56126, "name": "Compound_56126", "mw": 201.22 }, { "smiles": "CCC(C(=O)O)OC1=CC(=C(C(=C1I)I)I)I", "cid": 56127, "name": "Compound_56127", "mw": 683.79 }, { "smiles": "CCC(C(=O)O)OC1=C(C(=CC(=C1I)I)I)I", "cid": 56128, "name": "Compound_56128", "mw": 683.79 }, { "smiles": "CCC(C(=O)O)OC1=CC(=C(C=C1I)I)I", "cid": 56129, "name": "Compound_56129", "mw": 557.89 }, { "smiles": "CCC(C(=O)O)OC1=CC(=C(C(=C1)I)I)I", "cid": 56130, "name": "Compound_56130", "mw": 557.89 }, { "smiles": "C1=C(C(=CC(=C1I)I)I)OCCCC(=O)O", "cid": 56131, "name": "Compound_56131", "mw": 557.89 }, { "smiles": "C1CCC(C1)NCCCCN", "cid": 56133, "name": "Compound_56133", "mw": 156.27 }, { "smiles": "CC1CCC(CC1N)C(C)(C)N", "cid": 56134, "name": "Compound_56134", "mw": 170.3 }, { "smiles": "CNCCCNC1CCCCC1", "cid": 56135, "name": "Compound_56135", "mw": 170.3 }, { "smiles": "CC(CCN)N1CCNCC1", "cid": 56136, "name": "Compound_56136", "mw": 157.26 }, { "smiles": "CC(CCCN)CCNCCO", "cid": 56137, "name": "Compound_56137", "mw": 174.29 }, { "smiles": "CC(C)NCC(C)(C)NCCO", "cid": 56138, "name": "Compound_56138", "mw": 174.29 }, { "smiles": "CC(C)(CN(C)C)NCCO", "cid": 56139, "name": "Compound_56139", "mw": 160.26 }, { "smiles": "CC(C(=O)O)NCCCN(C)C", "cid": 56140, "name": "Compound_56140", "mw": 174.24 }, { "smiles": "CC(C(=O)O)NCCN(C)C", "cid": 56141, "name": "Compound_56141", "mw": 160.22 }, { "smiles": "CC(C(=O)O)NCCCNC1CCCCC1", "cid": 56142, "name": "Compound_56142", "mw": 228.34 }, { "smiles": "CC(C)(C(=O)O)NCCCNC1CCCCC1", "cid": 56143, "name": "Compound_56143", "mw": 242.36 }, { "smiles": "CC(C)(CNC(C)(C)C(=O)O)N", "cid": 56144, "name": "Compound_56144", "mw": 174.24 }, { "smiles": "CC1CCCCN1CCCNC(C)C(=O)O", "cid": 56145, "name": "Compound_56145", "mw": 228.34 }, { "smiles": "CC1CCCCN1CCCNC(C)CC(=O)O", "cid": 56146, "name": "Compound_56146", "mw": 242.36 }, { "smiles": "CN(C)C(=O)CNC1=CC=C(C=C1)Cl", "cid": 56147, "name": "Compound_56147", "mw": 212.68 }, { "smiles": "CCC(C(=O)O)OC1=CC(=CC=C1)I", "cid": 56148, "name": "Compound_56148", "mw": 306.1 }, { "smiles": "CCC(C(=O)O)OC1=C(C=C(C=C1)I)I", "cid": 56149, "name": "Compound_56149", "mw": 432.0 }, { "smiles": "CCC(C(=O)O)OC1=C(C=CC(=C1)I)I", "cid": 56150, "name": "Compound_56150", "mw": 432.0 }, { "smiles": "CCC(C(=O)O)OC1=CC(=C(C=C1)I)I", "cid": 56151, "name": "Compound_56151", "mw": 432.0 }, { "smiles": "CCC(C(=O)O)OC1=CC(=CC(=C1)I)I", "cid": 56152, "name": "Compound_56152", "mw": 432.0 }, { "smiles": "C1=CC(=C(C=C1I)I)OCCCC(=O)O", "cid": 56153, "name": "Compound_56153", "mw": 432.0 }, { "smiles": "COC1=CC=CC=C1NC2=NCCO2", "cid": 56154, "name": "Compound_56154", "mw": 192.22 }, { "smiles": "CN(C)CCSC1=CC=C(C=C1)Cl", "cid": 56155, "name": "Compound_56155", "mw": 215.75 }, { "smiles": "CC1C2CCC(C2)C1[NH2+]C.[Cl-]", "cid": 56156, "name": "Compound_56156", "mw": 175.7 }, { "smiles": "CC1C2CCC(C2)C1NC", "cid": 56157, "name": "Compound_56157", "mw": 139.24 }, { "smiles": "COC(=O)N(CCCC[C@@H](C(=O)O)N)N=O", "cid": 56158, "name": "Compound_56158", "mw": 233.22 }, { "smiles": "C(CCN(C(=O)OCCCl)N=O)C[C@@H](C(=O)O)N", "cid": 56159, "name": "Compound_56159", "mw": 281.7 }, { "smiles": "CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)Cl)OC", "cid": 56160, "name": "Compound_56160", "mw": 414.83 }, { "smiles": "COC1=C(C=C(C=C1Cl)OC2=C(C=C(C=C2Cl)Cl)Cl)Cl", "cid": 56161, "name": "Compound_56161", "mw": 372.46 }, { "smiles": "C1=C(C=C(C(=C1Cl)O)Cl)OC2=C(C=C(C=C2Cl)Cl)Cl", "cid": 56162, "name": "Compound_56162", "mw": 358.43 }, { "smiles": "CN(C(=O)COC1=CC=CC=C1)OC", "cid": 56163, "name": "Compound_56163", "mw": 195.22 }, { "smiles": "CC1=NC(=C(N1C)Cl)[N+](=O)[O-]", "cid": 56164, "name": "Compound_56164", "mw": 175.57 }, { "smiles": "CC1=NC(=C(N1C)[N+](=O)[O-])Cl", "cid": 56165, "name": "Compound_56165", "mw": 175.57 }, { "smiles": "CCCC1(C(=O)NC(=O)NC1=O)CC(=C)Br", "cid": 56167, "name": "Compound_56167", "mw": 289.13 }, { "smiles": "C1=CC(=CC=C1C(=O)O)NCN2C3=C(C=C(C=C3)Cl)N(C2=S)CNC4=CC=C(C=C4)C(=O)O", "cid": 56168, "name": "Compound_56168", "mw": 482.95 }, { "smiles": "CN(C1=CC=C(C=C1)NC(=O)C(Cl)Cl)C(=O)C(Cl)Cl", "cid": 56169, "name": "Compound_56169", "mw": 344.02 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)N=NC(C#N)C#N", "cid": 56170, "name": "Compound_56170", "mw": 227.23 }, { "smiles": "CCOC(=O)CN1C(=O)COC2=C1C=C(C=C2)C(=O)C", "cid": 56179, "name": "Compound_56179", "mw": 277.28 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)OCC(=O)N2CC(=O)O", "cid": 56180, "name": "Compound_56180", "mw": 249.22 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)OCC(=O)N2CC(=O)OC", "cid": 56181, "name": "Compound_56181", "mw": 263.25 }, { "smiles": "CCN(CC)CCOC(=O)CN1C(=O)COC2=C1C=C(C=C2)C(=O)C", "cid": 56182, "name": "Compound_56182", "mw": 348.4 }, { "smiles": "CCOC(=O)C(C)N1C(=O)COC2=C1C=C(C=C2)C(=O)C", "cid": 56183, "name": "Compound_56183", "mw": 291.3 }, { "smiles": "CC(C(=O)O)N1C(=O)COC2=C1C=C(C=C2)C(=O)C", "cid": 56184, "name": "Compound_56184", "mw": 263.25 }, { "smiles": "CC(=CC1=CC=C(C=C1)Cl)CC(=O)O", "cid": 56185, "name": "Compound_56185", "mw": 210.66 }, { "smiles": "CCC1=C(C2=CC=CC=C2O1)CN", "cid": 56186, "name": "Compound_56186", "mw": 175.23 }, { "smiles": "CC=CCOC1=CC=CC=C1C(=O)N", "cid": 56187, "name": "Compound_56187", "mw": 191.23 }, { "smiles": "CC(C)C1NC(=O)C2=CC=CC=C2O1", "cid": 56188, "name": "Compound_56188", "mw": 191.23 }, { "smiles": "CCOC(=O)CC(=NNS(=O)(=O)N(CCCl)CCCl)C", "cid": 56189, "name": "Compound_56189", "mw": 348.25 }, { "smiles": "CCN(CC)CC(=O)NC1=CC(=NS1)C", "cid": 56190, "name": "Compound_56190", "mw": 227.33 }, { "smiles": "CCN(CC)CC(=O)NC1=CC(=NO1)C", "cid": 56191, "name": "Compound_56191", "mw": 211.26 }, { "smiles": "CCOC1=C(C=CC=C1C(=O)N)C", "cid": 56192, "name": "Compound_56192", "mw": 179.22 }, { "smiles": "C(C[NH+](CC(=O)O)CC(=O)O)[NH+](CCCl)CCCl.[Cl-].[Cl-]", "cid": 56193, "name": "Compound_56193", "mw": 374.09 }, { "smiles": "C(CN(CC(=O)O)CC(=O)O)N(CCCl)CCCl", "cid": 56194, "name": "Compound_56194", "mw": 301.17 }, { "smiles": "CC=CCOC1C(NC(=O)N1)OCC=CC", "cid": 56195, "name": "Compound_56195", "mw": 226.28 }, { "smiles": "C=CCCOC1C(NC(=O)N1)OCCC=C", "cid": 56196, "name": "Compound_56196", "mw": 226.28 }, { "smiles": "C#CCC1CCCC1OC(=O)N", "cid": 56197, "name": "Compound_56197", "mw": 167.21 }, { "smiles": "CN(C)C(=O)CN(C)C1=CC=C(C=C1)Cl", "cid": 56198, "name": "Compound_56198", "mw": 226.71 }, { "smiles": "CC(C(C1=CC=CC=C1)N2CC2)O", "cid": 56199, "name": "Compound_56199", "mw": 177.25 }, { "smiles": "CC(C(C1=CC=CC=C1)O)N2CC2", "cid": 56200, "name": "Compound_56200", "mw": 177.25 }, { "smiles": "CCC1C(C2=CC=CC=C2O1)CN", "cid": 56201, "name": "Compound_56201", "mw": 177.25 }, { "smiles": "CN(C)CC1COC2=CC=CC=C2O1", "cid": 56202, "name": "Compound_56202", "mw": 193.25 }, { "smiles": "CNC(=O)OCCCC1=CC=CC=C1", "cid": 56203, "name": "Compound_56203", "mw": 193.25 }, { "smiles": "CC1=CC(=CC=C1)CN=C(N)N", "cid": 56204, "name": "Compound_56204", "mw": 163.22 }, { "smiles": "CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F.Cl", "cid": 56205, "name": "Compound_56205", "mw": 435.86 }, { "smiles": "CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F", "cid": 56206, "name": "Compound_56206", "mw": 399.4 }, { "smiles": "C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F.Cl", "cid": 56207, "name": "Compound_56207", "mw": 421.83 }, { "smiles": "C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F", "cid": 56208, "name": "Compound_56208", "mw": 385.37 }, { "smiles": "CCN(CC)CC(CN1C2=CC=CC=C2C3=CC=CC=C31)O", "cid": 56209, "name": "Compound_56209", "mw": 296.41 }, { "smiles": "C1CCN(CC1)CC(CN2C3=CC=CC=C3C4=CC=CC=C42)O", "cid": 56210, "name": "Compound_56210", "mw": 308.43 }, { "smiles": "C1CCCN(CC1)CC(CN2C3=CC=CC=C3C4=CC=CC=C42)O", "cid": 56211, "name": "Compound_56211", "mw": 322.45 }, { "smiles": "C1COCCN1CC(CN2C3=CC=CC=C3C4=CC=CC=C42)O", "cid": 56212, "name": "Compound_56212", "mw": 310.4 }, { "smiles": "CC1=NOC(=C1CCOC)NC(=O)CN(C)C", "cid": 56213, "name": "Compound_56213", "mw": 241.29 }, { "smiles": "CCC(CCO)C(=O)NN=CC1=CC=C(O1)[N+](=O)[O-]", "cid": 56215, "name": "Compound_56215", "mw": 269.26 }, { "smiles": "C#CCC1CCCCCC1OC(=O)N", "cid": 56216, "name": "Compound_56216", "mw": 195.26 }, { "smiles": "CC(CC1CC2CCC1C2)NN", "cid": 56217, "name": "Compound_56217", "mw": 168.28 }, { "smiles": "CC(=O)NNC1CCCCCCC1", "cid": 56218, "name": "Compound_56218", "mw": 184.28 }, { "smiles": "CCCNC(=O)OCCCNC(=O)OCC", "cid": 56219, "name": "Compound_56219", "mw": 232.28 }, { "smiles": "CCC(C(=O)O)OC1=C(C(=CC(=C1)I)I)OC", "cid": 56220, "name": "Compound_56220", "mw": 462.02 }, { "smiles": "CCC(C(=O)O)OC1=CC(=C(C(=C1)I)OC)I", "cid": 56221, "name": "Compound_56221", "mw": 462.02 }, { "smiles": "C1CN(CC2=CC=CC=C21)CC#N", "cid": 56222, "name": "Compound_56222", "mw": 172.23 }, { "smiles": "CC[NH2+]C1C2CCC(C2)C1(C)C.[Cl-]", "cid": 56223, "name": "Compound_56223", "mw": 203.76 }, { "smiles": "CCNC1C2CCC(C2)C1(C)C", "cid": 56224, "name": "Compound_56224", "mw": 167.3 }, { "smiles": "CCN1CCC2[C@H](CCCC2C1)O", "cid": 56225, "name": "Compound_56225", "mw": 183.29 }, { "smiles": "C1=CC2=C(C(=C1)Br)OC3=C(O2)C(=CC=C3)Br", "cid": 56226, "name": "Compound_56226", "mw": 341.99 }, { "smiles": "CC(C)COC=CC=O", "cid": 56227, "name": "Compound_56227", "mw": 128.17 }, { "smiles": "C1=CC=C(C=C1)C(=O)OC=CC=O", "cid": 56228, "name": "Compound_56228", "mw": 176.17 }, { "smiles": "CC(C)CCNCCCCN", "cid": 56229, "name": "Compound_56229", "mw": 158.29 }, { "smiles": "CC1=CC(=NO1)C(=O)NNCC2=CC=CC=C2Cl", "cid": 56231, "name": "Compound_56231", "mw": 265.7 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2Cl", "cid": 56232, "name": "Compound_56232", "mw": 266.68 }, { "smiles": "C1CC(=[N+](C1)CC#N)NCCCC(=O)O.[Cl-]", "cid": 56233, "name": "Compound_56233", "mw": 245.71 }, { "smiles": "CN(C)C(=O)CN(C)C1=CC=CC=C1", "cid": 56235, "name": "Compound_56235", "mw": 192.26 }, { "smiles": "CC(C1=CC=C(C=C1)OC)NNC(=O)C", "cid": 56236, "name": "Compound_56236", "mw": 208.26 }, { "smiles": "CC(=O)OC1=C(C(=C(C2=C1C=CC(=C2)Cl)OC(=O)C)OC)OC", "cid": 56237, "name": "Compound_56237", "mw": 338.74 }, { "smiles": "COC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)Cl.COC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)Cl.O", "cid": 56238, "name": "Compound_56238", "mw": 535.43 }, { "smiles": "COC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)Cl", "cid": 56239, "name": "Compound_56239", "mw": 258.71 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)N=C(N2)C3=CC=CC=C3", "cid": 56240, "name": "Compound_56240", "mw": 236.27 }, { "smiles": "CC1([C@H]([C@H]1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(C(F)(F)F)Cl)C", "cid": 56241, "name": "Compound_56241", "mw": 449.86 }, { "smiles": "CC1=C(C(=C(N1)C2=CC(=CC=C2)OC)N)C(=O)C", "cid": 56242, "name": "Compound_56242", "mw": 244.29 }, { "smiles": "CC1=C(C=CC(=C1)C2=C(C(=C(N2)C)C(=O)C)N)OC", "cid": 56243, "name": "Compound_56243", "mw": 258.32 }, { "smiles": "CC1=C(C(=C(N1)C2=CC(=CC=C2)F)N)C(=O)C", "cid": 56244, "name": "Compound_56244", "mw": 232.26 }, { "smiles": "CC1=C(C(=C(N1)C2=CC(=C(C=C2)OC)OC)N)C(=O)C", "cid": 56245, "name": "Compound_56245", "mw": 274.32 }, { "smiles": "CC1=C(C(=C(N1)C2=CC(=C(C=C2)Cl)Cl)N)C(=O)C", "cid": 56246, "name": "Compound_56246", "mw": 283.16 }, { "smiles": "CC1=C(C(=C(N1)C2=CC=CC=C2)O)C(=O)C", "cid": 56247, "name": "Compound_56247", "mw": 215.25 }, { "smiles": "CC1=C(C(=C(N1)C2=CC=CC=C2)OC)C(=O)C", "cid": 56248, "name": "Compound_56248", "mw": 229.28 }, { "smiles": "CC1=C(C(=C(N1)C2=CC=CC=C2Cl)N)C(=O)C", "cid": 56249, "name": "Compound_56249", "mw": 248.71 }, { "smiles": "CC1=C(C(=C(N1)C2=CC=CC=C2OC)N)C(=O)C", "cid": 56250, "name": "Compound_56250", "mw": 244.29 }, { "smiles": "CC1=C(NC(=C1C(=O)C)C)C2=CC=CC=C2", "cid": 56251, "name": "Compound_56251", "mw": 213.28 }, { "smiles": "CC1=C(C(=C(N1)C2=CC(=C(C=C2)O)OC)[NH3+])C(=O)C.[Cl-]", "cid": 56252, "name": "Compound_56252", "mw": 296.75 }, { "smiles": "CC1=C(C(=C(N1)C2=CC(=C(C=C2)O)OC)N)C(=O)C", "cid": 56253, "name": "Compound_56253", "mw": 260.29 }, { "smiles": "CC1=C(C(=C(N1)C2=CC(=CC=C2)Br)[NH3+])C(=O)C.[Cl-]", "cid": 56254, "name": "Compound_56254", "mw": 329.62 }, { "smiles": "CC1=C(C(=C(N1)C2=CC(=CC=C2)Br)N)C(=O)C", "cid": 56255, "name": "Compound_56255", "mw": 293.16 }, { "smiles": "C[Si](C)(SCCN)SCCN", "cid": 56256, "name": "Compound_56256", "mw": 210.44 }, { "smiles": "C1C(=O)NC(=O)N1N=CC2=NC=C(O2)C3=CC=C(C=C3)Br", "cid": 56259, "name": "Compound_56259", "mw": 349.14 }, { "smiles": "C1CC(=O)NC(=O)[C@H]1NC(=O)CC2=CC=CC=C2", "cid": 56260, "name": "Compound_56260", "mw": 246.27 }, { "smiles": "C1=CC(=C2C(=C1Cl)C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl", "cid": 56261, "name": "Compound_56261", "mw": 374.86 }, { "smiles": "C1=C(C=C(C2=C1OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl", "cid": 56262, "name": "Compound_56262", "mw": 374.86 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(C)N", "cid": 56263, "name": "Compound_56263", "mw": 193.29 }, { "smiles": "C#CCC1CCCCCCC1OC(=O)N", "cid": 56264, "name": "Compound_56264", "mw": 209.29 }, { "smiles": "C[NH2+]CC(C1=CC(=C(C(=C1)OC)OC)OC)O.[Cl-]", "cid": 56265, "name": "Compound_56265", "mw": 277.75 }, { "smiles": "CNCC(C1=CC(=C(C(=C1)OC)OC)OC)O", "cid": 56266, "name": "Compound_56266", "mw": 241.29 }, { "smiles": "C=CCN1C(=O)CC2(C1=O)CCCCC2", "cid": 56268, "name": "Compound_56268", "mw": 207.27 }, { "smiles": "CN(C)C(=O)OCCCC1=CC=CC=C1", "cid": 56269, "name": "Compound_56269", "mw": 207.27 }, { "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(C=C)C=C", "cid": 56270, "name": "Compound_56270", "mw": 266.32 }, { "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)Br", "cid": 56271, "name": "Compound_56271", "mw": 311.13 }, { "smiles": "CC(=O)NC1=C(C=C(C=C1)CC2=CC(=C(C=C2)N)Cl)Cl", "cid": 56272, "name": "Compound_56272", "mw": 309.2 }, { "smiles": "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC2=CC=C(C=C2)C(=O)O)C", "cid": 56273, "name": "Compound_56273", "mw": 336.48 }, { "smiles": "C1=CC(=CC=C1C2=NOC(=N2)COC(=O)N)Cl", "cid": 56274, "name": "Compound_56274", "mw": 253.64 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NN=CC4=CC=C(C=C4)[N+](=O)[O-]", "cid": 56276, "name": "Compound_56276", "mw": 342.36 }, { "smiles": "C=CCOC1=C(C=C(C=C1I)C(=O)O)I", "cid": 56277, "name": "Compound_56277", "mw": 429.98 }, { "smiles": "C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)C=O", "cid": 56278, "name": "Compound_56278", "mw": 202.16 }, { "smiles": "CCN(C(=O)COC1=CC=CC=C1)OCC", "cid": 56279, "name": "Compound_56279", "mw": 223.27 }, { "smiles": "C#CC#CC=C=CC1C(O1)C2C(O2)C(C3CCC(=O)O3)O", "cid": 56280, "name": "Compound_56280", "mw": 286.28 }, { "smiles": "C#CC#CC=C=CCC(=O)C(C=CC1CCC(=O)O1)O", "cid": 56281, "name": "Compound_56281", "mw": 270.28 }, { "smiles": "CC(=CC(=O)NN=CC1=CC=C(O1)[N+](=O)[O-])C", "cid": 56282, "name": "Compound_56282", "mw": 237.22 }, { "smiles": "CC1(OCCO1)C(=O)NN=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 56283, "name": "Compound_56283", "mw": 269.21 }, { "smiles": "CCC[NH2+]C1C2CCC(C2)C1(C)C.[Cl-]", "cid": 56284, "name": "Compound_56284", "mw": 217.78 }, { "smiles": "CCCNC1C2CCC(C2)C1(C)C", "cid": 56285, "name": "Compound_56285", "mw": 181.32 }, { "smiles": "CCOC(=O)NNC(C)C1CC2CCC1C2", "cid": 56286, "name": "Compound_56286", "mw": 226.32 }, { "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)I", "cid": 56287, "name": "Compound_56287", "mw": 370.15 }, { "smiles": "CC1(C(=O)N(C(=O)N1)CCO)C2=CC=C(C=C2)Cl", "cid": 56288, "name": "Compound_56288", "mw": 268.7 }, { "smiles": "C[N+](C)(C)CC[NH+]=C(N)N.[I-].[I-]", "cid": 56289, "name": "Compound_56289", "mw": 400.05 }, { "smiles": "CCC(=NNC(=O)C1=CN=CC=C1)C2=CC=CS2", "cid": 56291, "name": "Compound_56291", "mw": 259.33 }, { "smiles": "CCNNC(=O)C(=O)NNC(C)C", "cid": 56292, "name": "Compound_56292", "mw": 188.23 }, { "smiles": "CC1=CC(=O)C2=CC(=C(C(=C2C1=O)O)CSC[C@@H](C(=O)O)NC(=O)C)OC", "cid": 56293, "name": "Compound_56293", "mw": 393.42 }, { "smiles": "CC(=O)N[C@@H](CSCC1=C(C=C2C(=O)C=C(C(=O)C2=C1O)CO)OC)C(=O)O", "cid": 56294, "name": "Compound_56294", "mw": 409.42 }, { "smiles": "CC(=O)N[C@@H](CSCC1=C(C=C2C(=C1O)C(=O)C(=C(C2=O)OC)CO)OC)C(=O)O", "cid": 56295, "name": "Compound_56295", "mw": 439.44 }, { "smiles": "CC(=O)N[C@@H](CSCC1=C(C=C2C(=C1O)C(=O)C=C(C2=O)OC)OC)C(=O)O", "cid": 56296, "name": "Compound_56296", "mw": 409.42 }, { "smiles": "CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)O)CSC[C@@H](C(=O)O)NC(=O)C)OC)OC", "cid": 56297, "name": "Compound_56297", "mw": 423.44 }, { "smiles": "CCCNCC(=O)NC(C)(C)C1=CC=CC=C1", "cid": 56298, "name": "Compound_56298", "mw": 234.34 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CCC(=O)O)CCCl.[Cl-]", "cid": 56299, "name": "Compound_56299", "mw": 278.18 }, { "smiles": "C1=CC=C(C=C1)CN(CCC(=O)O)CCCl", "cid": 56300, "name": "Compound_56300", "mw": 241.72 }, { "smiles": "CC(=NNC(=O)C1=CN=CC=C1)C2=CN=CC=C2", "cid": 56302, "name": "Compound_56302", "mw": 240.27 }, { "smiles": "CCCCCCOC(=O)NCCCOC(=O)N", "cid": 56303, "name": "Compound_56303", "mw": 246.31 }, { "smiles": "CC1=CC(=CC(=C1O)C(=O)N)NC(=O)C", "cid": 56305, "name": "Compound_56305", "mw": 208.22 }, { "smiles": "CCC1(C(=O)N(C(=O)N1)CCO)C2=CC=C(C=C2)Br", "cid": 56306, "name": "Compound_56306", "mw": 327.18 }, { "smiles": "CCC1(C(=O)N(C(=O)N1)CCO)C2=CC=C(C=C2)Cl", "cid": 56307, "name": "Compound_56307", "mw": 282.73 }, { "smiles": "C(C[NH+](CCCl)CC(=O)O)[NH+](CCCl)CC(=O)O.[Cl-].[Cl-]", "cid": 56308, "name": "Compound_56308", "mw": 374.09 }, { "smiles": "C(CN(CCCl)CC(=O)O)N(CCCl)CC(=O)O", "cid": 56309, "name": "Compound_56309", "mw": 301.17 }, { "smiles": "C=CCOC1=C(C=C(C=C1Cl)C(=O)OCC=C)Cl", "cid": 56310, "name": "Compound_56310", "mw": 287.14 }, { "smiles": "BC(=O)O.CN", "cid": 56312, "name": "Compound_56312", "mw": 88.9 }, { "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)Br", "cid": 56313, "name": "Compound_56313", "mw": 323.15 }, { "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2Cl", "cid": 56314, "name": "Compound_56314", "mw": 278.69 }, { "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)Cl", "cid": 56315, "name": "Compound_56315", "mw": 278.69 }, { "smiles": "COC1=CC=CC2=C1OC(=O)C(=C2)C(=O)C=O", "cid": 56316, "name": "Compound_56316", "mw": 232.19 }, { "smiles": "CCCC[NH2+]C1C2CCC(C2)C1(C)C.[Cl-]", "cid": 56317, "name": "Compound_56317", "mw": 231.81 }, { "smiles": "CCCCNC1C2CCC(C2)C1(C)C", "cid": 56318, "name": "Compound_56318", "mw": 195.35 }, { "smiles": "CC(C(=O)N(C)C)N(C1=CC=CC=C1)C(=O)C", "cid": 56319, "name": "Compound_56319", "mw": 234.3 }, { "smiles": "CC1=CC=CC=C1N(CC(=O)N(C)C)C(=O)C", "cid": 56320, "name": "Compound_56320", "mw": 234.3 }, { "smiles": "CC1=CC=C(C=C1)N(CC(=O)N(C)C)C(=O)C", "cid": 56321, "name": "Compound_56321", "mw": 234.3 }, { "smiles": "CC(=O)N(CC(=O)N(C)C)C1=CC=CC=C1OC", "cid": 56322, "name": "Compound_56322", "mw": 250.3 }, { "smiles": "CC(=O)N(CC(=O)N(C)C)C1=CC=C(C=C1)OC", "cid": 56323, "name": "Compound_56323", "mw": 250.3 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)NCC(=O)N(C)C", "cid": 56324, "name": "Compound_56324", "mw": 250.3 }, { "smiles": "CC(C(C1=CC=CC=C1)O)[NH+](C)CC#C.[Cl-]", "cid": 56325, "name": "Compound_56325", "mw": 239.75 }, { "smiles": "CC(C(C1=CC=CC=C1)O)N(C)CC#C", "cid": 56326, "name": "Compound_56326", "mw": 203.28 }, { "smiles": "CCC1=C(C2=CC=CC=C2O1)CNCCO", "cid": 56327, "name": "Compound_56327", "mw": 219.28 }, { "smiles": "C1[C@H](O[C@H](C1F)N2C=NC3=C(N=CN=C32)N)CO", "cid": 56328, "name": "Compound_56328", "mw": 253.24 }, { "smiles": "CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O.O", "cid": 56329, "name": "Compound_56329", "mw": 435.52 }, { "smiles": "CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O", "cid": 56330, "name": "Compound_56330", "mw": 417.51 }, { "smiles": "CCCN1C(=O)CC2(C1=O)CCCC2", "cid": 56331, "name": "Compound_56331", "mw": 195.26 }, { "smiles": "CC1=CC(=C(C=C1)OC)C(C(C)[NH3+])O.[Cl-]", "cid": 56332, "name": "Compound_56332", "mw": 231.72 }, { "smiles": "CC1=CC(=C(C=C1)OC)C(C(C)N)O", "cid": 56333, "name": "Compound_56333", "mw": 195.26 }, { "smiles": "COC(=O)CC[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", "cid": 56335, "name": "Compound_56335", "mw": 292.21 }, { "smiles": "COC(=O)CCN(CCCl)CC1=CC=CC=C1", "cid": 56336, "name": "Compound_56336", "mw": 255.75 }, { "smiles": "CC1(C2CCC1(C(=O)C2CNCC(=O)N)C)C", "cid": 56337, "name": "Compound_56337", "mw": 238.33 }, { "smiles": "C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)COP(=O)([O-])[O-])C3=CC=CC=C3.[Na+].[Na+]", "cid": 56338, "name": "Compound_56338", "mw": 406.24 }, { "smiles": "C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)COP(=O)(O)O)C3=CC=CC=C3", "cid": 56339, "name": "Compound_56339", "mw": 362.28 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCN", "cid": 56340, "name": "Compound_56340", "mw": 265.36 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=NC4=C1C=CCC4", "cid": 56341, "name": "Compound_56341", "mw": 245.32 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=NC4=C1CCC=C4", "cid": 56342, "name": "Compound_56342", "mw": 245.32 }, { "smiles": "CC1=C2C=CC3=C(C2=NC4=CC=CC=C14)C=CCC3", "cid": 56343, "name": "Compound_56343", "mw": 245.32 }, { "smiles": "CC1=C2C=CC3=C(C2=NC4=CC=CC=C14)CCC=C3", "cid": 56344, "name": "Compound_56344", "mw": 245.32 }, { "smiles": "CC1=C2C=CC3=C(C2=NC4=CC=CC=C14)C=C[C@H]([C@@H]3O)O", "cid": 56345, "name": "Compound_56345", "mw": 277.32 }, { "smiles": "CC(=NN(CCCl)CCCl)C1=CC=CC=C1", "cid": 56346, "name": "Compound_56346", "mw": 259.18 }, { "smiles": "CCCCCOC1C(NC(=O)N1)OCCCCC", "cid": 56347, "name": "Compound_56347", "mw": 258.36 }, { "smiles": "CCC1C(C2=CC=CC=C2O1)CNCC", "cid": 56350, "name": "Compound_56350", "mw": 205.3 }, { "smiles": "C=CCN1C(=O)CC2(C1=O)CCCCCC2", "cid": 56351, "name": "Compound_56351", "mw": 221.3 }, { "smiles": "CC(C)NC(=O)OCCCC1=CC=CC=C1", "cid": 56352, "name": "Compound_56352", "mw": 221.3 }, { "smiles": "CCCNC(=O)OCCCC1=CC=CC=C1", "cid": 56353, "name": "Compound_56353", "mw": 221.3 }, { "smiles": "CC[NH2+]CCOC(=O)C1=CC=C(C=C1)OCC.[Cl-]", "cid": 56354, "name": "Compound_56354", "mw": 273.76 }, { "smiles": "CCNCCOC(=O)C1=CC=C(C=C1)OCC", "cid": 56355, "name": "Compound_56355", "mw": 237.3 }, { "smiles": "CCO[N+](C)(CCCl)CCCl.[I-]", "cid": 56356, "name": "Compound_56356", "mw": 328.02 }, { "smiles": "CC[N+](C)(CC)CC[NH+]=C(N)N.[I-].[I-]", "cid": 56358, "name": "Compound_56358", "mw": 428.1 }, { "smiles": "C[N+](C)(C)CCCC#N.[I-]", "cid": 56360, "name": "Compound_56360", "mw": 254.12 }, { "smiles": "C[N+](C)(CCC#N)CCO.[Br-]", "cid": 56362, "name": "Compound_56362", "mw": 223.11 }, { "smiles": "CC1(C2(CCC1(C[NH+](C2)C)Cl)C)C.[Cl-]", "cid": 56364, "name": "Compound_56364", "mw": 238.2 }, { "smiles": "CC1(C2(CCC1(CN(C2)C)Cl)C)C", "cid": 56365, "name": "Compound_56365", "mw": 201.74 }, { "smiles": "CCCCCCOC1=C(C(=C(C=C1I)I)OCC(=O)O)I", "cid": 56368, "name": "Compound_56368", "mw": 630.0 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C(=C(O3)[N+](=O)[O-])CC(=O)O", "cid": 56369, "name": "Compound_56369", "mw": 271.23 }, { "smiles": "C1=CC2=C(C=CC3=C2C=C(O3)[N+](=O)[O-])C=C1C(=O)O", "cid": 56370, "name": "Compound_56370", "mw": 257.2 }, { "smiles": "COC(=O)CC1=CC2=C(C=C1)C3=C(C=C2)OC(=C3)[N+](=O)[O-]", "cid": 56371, "name": "Compound_56371", "mw": 285.26 }, { "smiles": "CCOC(=O)COC1=CC=CC2=C1C=CC3=C2C=C(O3)[N+](=O)[O-]", "cid": 56372, "name": "Compound_56372", "mw": 315.28 }, { "smiles": "COC(=O)CC1=C(OC2=C1C3=CC=CC=C3C=C2)[N+](=O)[O-]", "cid": 56373, "name": "Compound_56373", "mw": 285.26 }, { "smiles": "C1=CC2=C(C=CC3=C2C=C(O3)[N+](=O)[O-])C=C1CC(=O)O", "cid": 56374, "name": "Compound_56374", "mw": 271.23 }, { "smiles": "CCN(CC)CC(=O)C1=CNC2=CC=CC=C21", "cid": 56375, "name": "Compound_56375", "mw": 230.31 }, { "smiles": "CCC1=CC(=C(C=C1)Br)NC(=O)CN(CC)CC", "cid": 56377, "name": "Compound_56377", "mw": 313.24 }, { "smiles": "CC[NH+](CC)CCOC(=O)COC1=CC=C(C=C1)I.[Cl-]", "cid": 56378, "name": "Compound_56378", "mw": 413.68 }, { "smiles": "CCN(CC)CCOC(=O)COC1=CC=C(C=C1)I", "cid": 56379, "name": "Compound_56379", "mw": 377.22 }, { "smiles": "C1=CC=C(C(=C1)CN=C(N)NN)Cl", "cid": 56381, "name": "Compound_56381", "mw": 198.66 }, { "smiles": "C1=CC(=CC=C1N(CCCl)CCCl)OCCCC(=O)O", "cid": 56382, "name": "Compound_56382", "mw": 320.22 }, { "smiles": "CCC1C(C2=CC=CC=C2O1)CNCCOC", "cid": 56383, "name": "Compound_56383", "mw": 235.33 }, { "smiles": "CCC[NH+]1CCC2=CC(=C(C=C2C1)OC)OC.[Cl-]", "cid": 56384, "name": "Compound_56384", "mw": 271.79 }, { "smiles": "CCCN1CCC2=CC(=C(C=C2C1)OC)OC", "cid": 56385, "name": "Compound_56385", "mw": 235.33 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)OCC[NH2+]C(C)C.[Cl-]", "cid": 56386, "name": "Compound_56386", "mw": 287.79 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)OCCNC(C)C", "cid": 56387, "name": "Compound_56387", "mw": 251.33 }, { "smiles": "CCCC1=CC(=C(C=C1)OCC(=O)N(C)OC)OC", "cid": 56388, "name": "Compound_56388", "mw": 267.32 }, { "smiles": "CCCCOCCC1=C(ON=C1C)NC(=O)CN(C)C", "cid": 56389, "name": "Compound_56389", "mw": 283.37 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C(=NO1)C)CCOCC", "cid": 56390, "name": "Compound_56390", "mw": 283.37 }, { "smiles": "CC(C)[NH+](C)CCOCC(C1=CC=CC=C1)O.[Cl-]", "cid": 56391, "name": "Compound_56391", "mw": 273.8 }, { "smiles": "CC(C)N(C)CCOCC(C1=CC=CC=C1)O", "cid": 56392, "name": "Compound_56392", "mw": 237.34 }, { "smiles": "CC(C(=O)OC)[NH2+]C1C2CCC(C1=O)(C2(C)C)C.[Cl-]", "cid": 56393, "name": "Compound_56393", "mw": 289.8 }, { "smiles": "CC(C(=O)OC)NC1C2CCC(C1=O)(C2(C)C)C", "cid": 56394, "name": "Compound_56394", "mw": 253.34 }, { "smiles": "C[N+](CCCl)(CCCl)OCCCl.[Cl-]", "cid": 56395, "name": "Compound_56395", "mw": 271.01 }, { "smiles": "CC1=NN=C(S1)NC(=O)C=CC(=O)O", "cid": 56397, "name": "Compound_56397", "mw": 213.22 }, { "smiles": "C1=CC2=C(C=C1Cl)C3=C(O2)C(=C(C=C3Cl)Cl)Cl", "cid": 56398, "name": "Compound_56398", "mw": 305.98 }, { "smiles": "C1=C(C2=C(C(=C1Cl)Cl)OC3=C2C(=CC(=C3Cl)Cl)Cl)Cl", "cid": 56399, "name": "Compound_56399", "mw": 374.86 }, { "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)C3=C(O2)C(=C(C=C3Cl)Cl)Cl", "cid": 56400, "name": "Compound_56400", "mw": 374.86 }, { "smiles": "CCCNNC(=O)C(=O)NNCCC", "cid": 56401, "name": "Compound_56401", "mw": 202.26 }, { "smiles": "CC(C(=O)N[NH+](CCCl)CCCl)N.[Br-]", "cid": 56402, "name": "Compound_56402", "mw": 309.03 }, { "smiles": "CC(C(=O)NN(CCCl)CCCl)N", "cid": 56403, "name": "Compound_56403", "mw": 228.12 }, { "smiles": "C#CCN1C(=O)CC2(C1=O)CCCC2", "cid": 56404, "name": "Compound_56404", "mw": 191.23 }, { "smiles": "CC(CC1=CC2=C(C=C1)OCO2)NC(=O)CN(C)C", "cid": 56405, "name": "Compound_56405", "mw": 264.32 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)NC(C)C(=O)N(C)C", "cid": 56406, "name": "Compound_56406", "mw": 264.32 }, { "smiles": "CCC(=NNC(=O)C1=CN=CC=C1)C2=CC=C(S2)C", "cid": 56408, "name": "Compound_56408", "mw": 273.36 }, { "smiles": "C[N+](C)(C)CCC[NH+]=C(N)N.[I-].[I-]", "cid": 56409, "name": "Compound_56409", "mw": 414.07 }, { "smiles": "CCCNNC(=O)C(=O)NNC(C)C", "cid": 56411, "name": "Compound_56411", "mw": 202.26 }, { "smiles": "CC1(C2CCC1(C[NH+](C2)CO)C)C.[Cl-]", "cid": 56412, "name": "Compound_56412", "mw": 219.76 }, { "smiles": "CC1(C2CCC1(CN(C2)CO)C)C", "cid": 56413, "name": "Compound_56413", "mw": 183.3 }, { "smiles": "CN(C)CC(=O)N(CC(=O)N(C)C)C1=CC=CC=C1", "cid": 56414, "name": "Compound_56414", "mw": 263.34 }, { "smiles": "CC(=O)NC1=C(C=C2C(=C1)CC3=CC=CC=C32)Cl", "cid": 56415, "name": "Compound_56415", "mw": 257.72 }, { "smiles": "CC1=NOC(=C1CCOC)NC(=O)C2=CC=C(C=C2)N", "cid": 56416, "name": "Compound_56416", "mw": 275.31 }, { "smiles": "CCOC1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=O)N(C)C", "cid": 56418, "name": "Compound_56418", "mw": 291.31 }, { "smiles": "C[N+](C)(C)CCCC[NH+]=C(N)N.[I-].[I-]", "cid": 56419, "name": "Compound_56419", "mw": 428.1 }, { "smiles": "C=CC[NH+]1CCC2(C1)CCCC2.[Cl-]", "cid": 56421, "name": "Compound_56421", "mw": 201.74 }, { "smiles": "C=CCN1CCC2(C1)CCCC2", "cid": 56422, "name": "Compound_56422", "mw": 165.28 }, { "smiles": "CCC(C(=O)N(CC)CC)NC1=CC=CC=C1", "cid": 56423, "name": "Compound_56423", "mw": 234.34 }, { "smiles": "CCCCOC1=CC=C(C=C1)NCC(=O)N(C)C", "cid": 56424, "name": "Compound_56424", "mw": 250.34 }, { "smiles": "CCOC(=O)N(CC(C)N(C)C)C1=CC=CC=C1", "cid": 56425, "name": "Compound_56425", "mw": 250.34 }, { "smiles": "CC1CC(C(=O)C2=CC=CC=C12)C[NH+](C)C.[Cl-]", "cid": 56426, "name": "Compound_56426", "mw": 253.77 }, { "smiles": "CC1CC(C(=O)C2=CC=CC=C12)CN(C)C", "cid": 56427, "name": "Compound_56427", "mw": 217.31 }, { "smiles": "CN(C(=O)COC1=C(C=C(C=C1)CC=C)OC)OC", "cid": 56428, "name": "Compound_56428", "mw": 265.31 }, { "smiles": "C[NH+](C)CCCC#N.[Cl-]", "cid": 56429, "name": "Compound_56429", "mw": 148.64 }, { "smiles": "CN(C)CCCC#N", "cid": 56430, "name": "Compound_56430", "mw": 112.18 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)CC[NH+](C)CC(=O)O.[Cl-]", "cid": 56431, "name": "Compound_56431", "mw": 301.77 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)CCN(C)CC(=O)O", "cid": 56432, "name": "Compound_56432", "mw": 265.31 }, { "smiles": "C1=CC=C(C=C1)C(=O)CCNCC(=O)NCC(=O)O", "cid": 56433, "name": "Compound_56433", "mw": 264.28 }, { "smiles": "C1=CC(=CC=C1C(=O)CCNCC(=O)NCC(=O)O)Cl", "cid": 56434, "name": "Compound_56434", "mw": 298.73 }, { "smiles": "CN(CCC(=O)C1=CC=C(C=C1)Cl)CC(=O)O", "cid": 56435, "name": "Compound_56435", "mw": 255.7 }, { "smiles": "CN1C2=C(C=C(C=C2)CCN3CCN(CC3)C4=CC=CC=C4OC)OC1=O", "cid": 56436, "name": "Compound_56436", "mw": 367.45 }, { "smiles": "C1CN(C(=O)N1C2=NC=C(S2)[N+](=O)[O-])C(=O)C(Cl)Cl", "cid": 56437, "name": "Compound_56437", "mw": 325.13 }, { "smiles": "CNC(=O)C(=O)NC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O", "cid": 56438, "name": "Compound_56438", "mw": 308.29 }, { "smiles": "CCCCNC(=O)C(=O)NC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O", "cid": 56439, "name": "Compound_56439", "mw": 350.37 }, { "smiles": "C1CCC(CC1)NC(=O)C(=O)NC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O", "cid": 56440, "name": "Compound_56440", "mw": 376.41 }, { "smiles": "C1=CC=C(C=C1)CNC(=O)C(=O)NC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O", "cid": 56441, "name": "Compound_56441", "mw": 384.39 }, { "smiles": "CNC(=O)C(=O)NC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O", "cid": 56442, "name": "Compound_56442", "mw": 308.29 }, { "smiles": "CC(C)NC(=O)C(=O)NC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O", "cid": 56443, "name": "Compound_56443", "mw": 336.35 }, { "smiles": "C1=CC=C(C=C1)CNC(=O)C(=O)NC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4C3=O", "cid": 56444, "name": "Compound_56444", "mw": 384.39 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)NC(=O)C(=O)NCCO", "cid": 56445, "name": "Compound_56445", "mw": 338.32 }, { "smiles": "C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=NC4=CC=CC=C4C5=NC6=CC=CC=C6N5", "cid": 56446, "name": "Compound_56446", "mw": 412.5 }, { "smiles": "CC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=NC4=CC=CC=C4C5=NC6=CC=CC=C6N5", "cid": 56447, "name": "Compound_56447", "mw": 426.52 }, { "smiles": "COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=NC4=CC=CC=C4C5=NC6=CC=CC=C6N5", "cid": 56448, "name": "Compound_56448", "mw": 442.52 }, { "smiles": "C1=CC=C2C(=C1)C(=C(N2)C3=CC=C(C=C3)Cl)C=NC4=CC=CC=C4C5=NC6=CC=CC=C6N5", "cid": 56449, "name": "Compound_56449", "mw": 446.94 }, { "smiles": "C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=NC4=CC=CC(=C4)C5=NC6=CC=CC=C6N5", "cid": 56450, "name": "Compound_56450", "mw": 412.5 }, { "smiles": "CC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=NC4=CC=CC(=C4)C5=NC6=CC=CC=C6N5", "cid": 56451, "name": "Compound_56451", "mw": 426.52 }, { "smiles": "COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=NC4=CC=CC(=C4)C5=NC6=CC=CC=C6N5", "cid": 56452, "name": "Compound_56452", "mw": 442.52 }, { "smiles": "C1=CC=C2C(=C1)C(=C(N2)C3=CC=C(C=C3)Cl)C=NC4=CC=CC(=C4)C5=NC6=CC=CC=C6N5", "cid": 56453, "name": "Compound_56453", "mw": 446.94 }, { "smiles": "C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=NC4=CC=C(C=C4)C5=NC6=CC=CC=C6N5", "cid": 56454, "name": "Compound_56454", "mw": 412.5 }, { "smiles": "CC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=NC4=CC=C(C=C4)C5=NC6=CC=CC=C6N5", "cid": 56455, "name": "Compound_56455", "mw": 426.52 }, { "smiles": "COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=NC4=CC=C(C=C4)C5=NC6=CC=CC=C6N5", "cid": 56456, "name": "Compound_56456", "mw": 442.52 }, { "smiles": "C1=CC=C2C(=C1)C(=C(N2)C3=CC=C(C=C3)Cl)C=NC4=CC=C(C=C4)C5=NC6=CC=CC=C6N5", "cid": 56457, "name": "Compound_56457", "mw": 446.94 }, { "smiles": "CC1=CC=C(O1)C=NNC(=O)C2=CC=NC=C2", "cid": 56458, "name": "Compound_56458", "mw": 229.24 }, { "smiles": "C=CCN1C(C(=O)N(C1=O)CC=C)C2=CC=CC=C2", "cid": 56459, "name": "Compound_56459", "mw": 256.3 }, { "smiles": "CN1C2=C(C=C(C=C2)CC[NH2+]C3CC3)OC1=O.[Br-]", "cid": 56460, "name": "Compound_56460", "mw": 313.19 }, { "smiles": "CN1C2=C(C=C(C=C2)CCNC3CC3)OC1=O", "cid": 56461, "name": "Compound_56461", "mw": 232.28 }, { "smiles": "C1CN(CCN1CCC2=CC3=C(C=C2)NC(=O)O3)C4=NC=CC=N4", "cid": 56462, "name": "Compound_56462", "mw": 325.37 }, { "smiles": "CC1=C(C2=CC=CC=C2N1CCN3CCOCC3)C(=O)C4=CC=C(C=C4)OC", "cid": 56463, "name": "Compound_56463", "mw": 378.47 }, { "smiles": "CC(CC(C=C)C1C2=CC=CC=C2C(=O)NC1=O)O", "cid": 56464, "name": "Compound_56464", "mw": 259.31 }, { "smiles": "CC(=O)N(CC(=O)N(C)C)C1=CC=C(C=C1)OCC=C", "cid": 56465, "name": "Compound_56465", "mw": 276.34 }, { "smiles": "CCOC(=O)C1=CC=CC=C1N(CC(=O)N(C)C)C(=O)C", "cid": 56466, "name": "Compound_56466", "mw": 292.34 }, { "smiles": "CC1=CC(=NO1)C(=O)NNCC2=CC=C(C=C2)C(C)C", "cid": 56467, "name": "Compound_56467", "mw": 273.34 }, { "smiles": "CCCNNC(=O)C1=NOC(=C1)C", "cid": 56471, "name": "Compound_56471", "mw": 183.21 }, { "smiles": "CCN(CC)CCNC(=O)C1=C(C(=CC(=C1)C(=O)OC)[N+](=O)[O-])O", "cid": 56472, "name": "Compound_56472", "mw": 339.35 }, { "smiles": "CC(C)OC1=CC=C(C=C1)N(CC(=O)N(C)C)C(=O)C", "cid": 56473, "name": "Compound_56473", "mw": 278.35 }, { "smiles": "CCCOC1=CC=CC=C1N(CC(=O)N(C)C)C(=O)C", "cid": 56474, "name": "Compound_56474", "mw": 278.35 }, { "smiles": "CCCOC1=CC=C(C=C1)N(CC(=O)N(C)C)C(=O)C", "cid": 56475, "name": "Compound_56475", "mw": 278.35 }, { "smiles": "CCC1=C(C2=CC=CC=C2O1)CNCCCOC", "cid": 56476, "name": "Compound_56476", "mw": 247.34 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=CC(=C1C)C.[Cl-]", "cid": 56477, "name": "Compound_56477", "mw": 285.81 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=CC(=C1C)C", "cid": 56478, "name": "Compound_56478", "mw": 249.35 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C=CC(=C1)C)C.[Cl-]", "cid": 56479, "name": "Compound_56479", "mw": 285.81 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C=CC(=C1)C)C", "cid": 56480, "name": "Compound_56480", "mw": 249.35 }, { "smiles": "CCCC[NH2+]CCOC(=O)C1=CC=C(C=C1)OCC.[Cl-]", "cid": 56481, "name": "Compound_56481", "mw": 301.81 }, { "smiles": "CCCCNCCOC(=O)C1=CC=C(C=C1)OCC", "cid": 56482, "name": "Compound_56482", "mw": 265.35 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)OCC[NH2+]CC(C)C.[Cl-]", "cid": 56483, "name": "Compound_56483", "mw": 301.81 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)OCCNCC(C)C", "cid": 56484, "name": "Compound_56484", "mw": 265.35 }, { "smiles": "C1CN(CCN1CCOC2=CC=CC=C2)CNC(=O)C3COC4=CC=CC=C4O3.Cl.Cl", "cid": 56485, "name": "Compound_56485", "mw": 470.4 }, { "smiles": "C1CN(CCN1CCOC2=CC=CC=C2)CNC(=O)C3COC4=CC=CC=C4O3", "cid": 56486, "name": "Compound_56486", "mw": 397.48 }, { "smiles": "CCC1(CCC(=O)NC1=O)C2=CC=NC=C2", "cid": 56487, "name": "Compound_56487", "mw": 218.26 }, { "smiles": "CCC1=C(C2=CC=CC=C2O1)CNCC", "cid": 56488, "name": "Compound_56488", "mw": 203.28 }, { "smiles": "CCOC(=O)C(C(C)CN1CCCCC1)C(=O)OCC", "cid": 56489, "name": "Compound_56489", "mw": 285.38 }, { "smiles": "CCOCCC1=C(ON=C1C)NC(=O)C(C(C)C)N(C)C", "cid": 56490, "name": "Compound_56490", "mw": 297.4 }, { "smiles": "COC1=C(C2=C(C=C1)C3=C(C=C2)OC(=C3)[N+](=O)[O-])Br", "cid": 56491, "name": "Compound_56491", "mw": 322.11 }, { "smiles": "COC1=C(C2=C(C=CC3=C2C=C(O3)[N+](=O)[O-])C=C1)OC", "cid": 56492, "name": "Compound_56492", "mw": 273.24 }, { "smiles": "COC1=C(C2=C(C=CC3=C2C=C(O3)[N+](=O)[O-])C=C1)Br", "cid": 56493, "name": "Compound_56493", "mw": 322.11 }, { "smiles": "C1=C(C(=CC(=C1O)O)[18F])C[C@@H](C(=O)O)N", "cid": 56494, "name": "Compound_56494", "mw": 214.18 }, { "smiles": "C[N+](C)(C)CCOCCC[NH+]=C(N)N.[I-].[I-]", "cid": 56495, "name": "Compound_56495", "mw": 458.13 }, { "smiles": "CC#CC(C1=CC=CC=C1)(C(=O)OC2CCCN(C2)C)O", "cid": 56497, "name": "Compound_56497", "mw": 287.36 }, { "smiles": "CC#CC(C1=CC=CC=C1)(C(=O)OCC2CC[NH+](CC2)C)O.[Cl-]", "cid": 56498, "name": "Compound_56498", "mw": 337.85 }, { "smiles": "CC#CC(C1=CC=CC=C1)(C(=O)OCC2CCN(CC2)C)O", "cid": 56499, "name": "Compound_56499", "mw": 301.39 }, { "smiles": "CC#CC(C1=CC=CC=C1)(C(=O)OC2CC3CCC(C2)N3C)O", "cid": 56500, "name": "Compound_56500", "mw": 313.4 }, { "smiles": "CCC#CC(C1=CC=CC=C1)(C(=O)OC2C(N3CCC2CC3)C)O", "cid": 56501, "name": "Compound_56501", "mw": 327.42 }, { "smiles": "CC(=C)C(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O", "cid": 56502, "name": "Compound_56502", "mw": 289.37 }, { "smiles": "CC(=C)C(C1=CC=CC=C1)(C(=O)OC2CN3CCC2CC3)O", "cid": 56503, "name": "Compound_56503", "mw": 301.39 }, { "smiles": "CN1CCC(CC1)OC(=O)C(CC#C)(C2=CC=CC=C2)O", "cid": 56505, "name": "Compound_56505", "mw": 287.36 }, { "smiles": "CCC#CC(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O", "cid": 56506, "name": "Compound_56506", "mw": 301.39 }, { "smiles": "CCCC#CC(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O", "cid": 56507, "name": "Compound_56507", "mw": 315.41 }, { "smiles": "CCCCC#CC(C1=CC=CC=C1)(C(=O)ON2CCC(CC2)C)O", "cid": 56508, "name": "Compound_56508", "mw": 329.44 }, { "smiles": "CCCCCC#CC(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O", "cid": 56509, "name": "Compound_56509", "mw": 343.47 }, { "smiles": "CCCCCC#CC(C1=CC=CC=C1)(C(=O)OC2CN3CCC2CC3)O", "cid": 56510, "name": "Compound_56510", "mw": 355.48 }, { "smiles": "CC#CC(C1CC1)(C(=O)OC2CN3CCC2CC3)O", "cid": 56511, "name": "Compound_56511", "mw": 263.34 }, { "smiles": "C1CN2CCC1C(C2)OC(=O)C(C#CC3=CC=CC=C3)(C4=CC=CC=C4)O", "cid": 56512, "name": "Compound_56512", "mw": 361.44 }, { "smiles": "CN1CCC(CC1)OC(=O)C(C#CC2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 56513, "name": "Compound_56513", "mw": 349.43 }, { "smiles": "CN1CCC(CC1)OC(=O)C(C#C)(C2=CC=CC=C2)O", "cid": 56514, "name": "Compound_56514", "mw": 273.33 }, { "smiles": "CC1(C(=O)N(C(=O)N1)CCO)C2=CC=C(C=C2)Br", "cid": 56515, "name": "Compound_56515", "mw": 313.15 }, { "smiles": "CC(C)COC1C(NC(=O)N1)OCC(C)C", "cid": 56516, "name": "Compound_56516", "mw": 230.31 }, { "smiles": "C1CC[NH+](CC1)CC2CCC3=C(C2=O)C=C(C=C3)Cl.[Cl-]", "cid": 56517, "name": "Compound_56517", "mw": 314.26 }, { "smiles": "C1CCN(CC1)CC2CCC3=C(C2=O)C=C(C=C3)Cl", "cid": 56518, "name": "Compound_56518", "mw": 277.79 }, { "smiles": "CCC1=CC=CC=C1N=NC2=CC=C(C=C2)N(C)C", "cid": 56520, "name": "Compound_56520", "mw": 253.35 }, { "smiles": "CNC(=O)C=CC1=CC(=CC=C1)C(F)(F)F", "cid": 56523, "name": "Compound_56523", "mw": 229.2 }, { "smiles": "CCNC(=O)C=CC1=CC(=CC=C1)C(F)(F)F", "cid": 56524, "name": "Compound_56524", "mw": 243.23 }, { "smiles": "CN(C)C(=O)C=CC1=CC(=CC=C1)C(F)(F)F", "cid": 56527, "name": "Compound_56527", "mw": 243.23 }, { "smiles": "C[NH+](C)CCOC(=O)COC1=CC=C(C=C1)Br.[Cl-]", "cid": 56529, "name": "Compound_56529", "mw": 338.63 }, { "smiles": "CN(C)CCOC(=O)COC1=CC=C(C=C1)Br", "cid": 56530, "name": "Compound_56530", "mw": 302.17 }, { "smiles": "CC(C)NNC(=O)C(=O)NN", "cid": 56531, "name": "Compound_56531", "mw": 160.18 }, { "smiles": "CC1=C(C(=CC=C1)C(=O)N)OCC(=C)C", "cid": 56533, "name": "Compound_56533", "mw": 205.26 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)OCC[NH2+]C.[Cl-]", "cid": 56534, "name": "Compound_56534", "mw": 259.73 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)OCCNC", "cid": 56535, "name": "Compound_56535", "mw": 223.27 }, { "smiles": "CCN(CC)C(=O)CN(C)C1=CC=CC=C1", "cid": 56537, "name": "Compound_56537", "mw": 220.32 }, { "smiles": "CCOC(=O)N(CCN(C)C)C1=CC=CC=C1", "cid": 56538, "name": "Compound_56538", "mw": 236.32 }, { "smiles": "CC1(C(=O)NC(=O)N1)CCC2=CC=C(C=C2)N(CCCl)CCCl", "cid": 56539, "name": "Compound_56539", "mw": 358.27 }, { "smiles": "CC(=C)C(C1=CC=CC=C1)(C(=O)OCC2=CCN(CC2)C)O", "cid": 56540, "name": "Compound_56540", "mw": 301.39 }, { "smiles": "CN1CCC(=CC1)COC(=O)C(C2=CCCC2)(C3=CC=CC=C3)O", "cid": 56541, "name": "Compound_56541", "mw": 327.42 }, { "smiles": "CC(=C)C#CC(C1=CC=CC=C1)(C(=O)OCC2=CCN(CC2)C)O", "cid": 56542, "name": "Compound_56542", "mw": 325.41 }, { "smiles": "CN1CCC(=CC1)CCOC(=O)C(C2CC2)(C3=CC=CC=C3)O", "cid": 56543, "name": "Compound_56543", "mw": 315.41 }, { "smiles": "CC(C)C(C1=CC=CC=C1)(C(=O)OCCC2=CCN(CC2)C)O", "cid": 56544, "name": "Compound_56544", "mw": 317.43 }, { "smiles": "CC1=C(CN(CC1)C)COC(=O)C(C2CCCC2)(C3=CC=CC=C3)O", "cid": 56545, "name": "Compound_56545", "mw": 343.47 }, { "smiles": "CCOC(=O)C1=C(CC[NH+](C1)C)C.[Cl-]", "cid": 56546, "name": "Compound_56546", "mw": 219.71 }, { "smiles": "CCOC(=O)C1=C(CCN(C1)C)C", "cid": 56547, "name": "Compound_56547", "mw": 183.25 }, { "smiles": "CC(C)C(C1=CC=CC=C1)(C(=O)OCC2=CCC3CCC2N3C)O", "cid": 56548, "name": "Compound_56548", "mw": 329.44 }, { "smiles": "CC(C)C(C1=CC=CC=C1)(C(=O)OCC2=C[NH+]3CCC2CC3)O.[Cl-]", "cid": 56549, "name": "Compound_56549", "mw": 351.87 }, { "smiles": "CC(C)C(C1=CC=CC=C1)(C(=O)OCC2=CN3CCC2CC3)O", "cid": 56550, "name": "Compound_56550", "mw": 315.41 }, { "smiles": "C1CN2CCC1C(=C2)COC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", "cid": 56551, "name": "Compound_56551", "mw": 349.43 }, { "smiles": "C1CC=C(C1)C(C2=CC=CC=C2)(C(=O)OCC3=CN4CCC3CC4)O", "cid": 56552, "name": "Compound_56552", "mw": 339.44 }, { "smiles": "CC(=C)C(C1=CC=CC=C1)(C(=O)OCC2=CN3CCC2CC3)O", "cid": 56553, "name": "Compound_56553", "mw": 313.4 }, { "smiles": "CC(C)C(C1=CC=CC=C1)(C(=O)OCC2=CC[NH+](CC2)C)O.[Cl-]", "cid": 56555, "name": "Compound_56555", "mw": 339.86 }, { "smiles": "CC(C)C(C1=CC=CC=C1)(C(=O)OCC2=CCN(CC2)C)O", "cid": 56556, "name": "Compound_56556", "mw": 303.4 }, { "smiles": "CCCCCCCCCCCCCCCCCC(C1=CC(=C(C=C1)C(=O)O)Cl)O", "cid": 56557, "name": "Compound_56557", "mw": 425.05 }, { "smiles": "CCCCOC1=CC=CC=C1N(CC(=O)N(C)C)C(=O)C", "cid": 56558, "name": "Compound_56558", "mw": 292.38 }, { "smiles": "CCCCOC1=CC=C(C=C1)N(CC(=O)N(C)C)C(=O)C", "cid": 56559, "name": "Compound_56559", "mw": 292.38 }, { "smiles": "CCCCNC(C)C(=O)NC1=CC=C(C=C1)C(=O)OCC", "cid": 56560, "name": "Compound_56560", "mw": 292.38 }, { "smiles": "CCN(CC)C(=O)CCN(C1=CC=CC=C1)C(=O)OCC", "cid": 56561, "name": "Compound_56561", "mw": 292.38 }, { "smiles": "CCOC(=O)N(C1=CC=CC=C1)C(C)CN2CCOCC2", "cid": 56562, "name": "Compound_56562", "mw": 292.38 }, { "smiles": "CCC1=CC(=C(C=C1)Br)NC(=O)CCCN(CC)CC", "cid": 56563, "name": "Compound_56563", "mw": 341.29 }, { "smiles": "C1CCCN(CC1)CCOCC(C2=CC=CC=C2)O", "cid": 56564, "name": "Compound_56564", "mw": 263.38 }, { "smiles": "CCCC1=CC(=C(C=C1)OCC(=O)N(CC)OCC)OC", "cid": 56565, "name": "Compound_56565", "mw": 295.38 }, { "smiles": "CCN(CC)CCOC1=C(C=CC=C1C=O)CC=C", "cid": 56566, "name": "Compound_56566", "mw": 261.37 }, { "smiles": "CCN(C(=O)COC1=C(C=C(C=C1)CC=C)OC)OCC", "cid": 56567, "name": "Compound_56567", "mw": 293.36 }, { "smiles": "CCN(CC)CCN1C(=O)C(NC1=O)(C)C2=CC=CC=C2", "cid": 56568, "name": "Compound_56568", "mw": 289.38 }, { "smiles": "CCN(CC)C1C(=O)NC(=O)N(C1=O)C2=CC=C(C=C2)OCC", "cid": 56571, "name": "Compound_56571", "mw": 319.36 }, { "smiles": "CC(C)CCCC(CC1=CC=CC=C1)CC(=O)O", "cid": 56572, "name": "Compound_56572", "mw": 248.37 }, { "smiles": "CC(CCCC(C)(C)C1=CC=CC=C1)CC(=O)O", "cid": 56573, "name": "Compound_56573", "mw": 248.37 }, { "smiles": "CC(=O)N(CC(=O)N(C)C)C1C2CCC(C1=O)(C2(C)C)C", "cid": 56574, "name": "Compound_56574", "mw": 294.4 }, { "smiles": "CC[N+](C)(C)CCCC#N.[I-]", "cid": 56576, "name": "Compound_56576", "mw": 268.14 }, { "smiles": "COC1=CC=C(C=C1)C2C3=C(CC[NH2+]2)C=C(C=C3)O.[Cl-]", "cid": 56578, "name": "Compound_56578", "mw": 291.78 }, { "smiles": "COC1=CC=C(C=C1)C2C3=C(CCN2)C=C(C=C3)O", "cid": 56579, "name": "Compound_56579", "mw": 255.32 }, { "smiles": "CC1C2=C(C=C(C=C2)O)C(C[NH+]1CC3=CC=CC=C3)O.[Cl-]", "cid": 56580, "name": "Compound_56580", "mw": 305.8 }, { "smiles": "CC1C2=C(C=C(C=C2)O)C(CN1CC3=CC=CC=C3)O", "cid": 56581, "name": "Compound_56581", "mw": 269.34 }, { "smiles": "C1C(C2=C(C=CC(=C2)O)C([NH+]1CC3=CC=CC=C3)C4=CC=CC=C4O)O.[Cl-]", "cid": 56582, "name": "Compound_56582", "mw": 383.88 }, { "smiles": "C1C(C2=C(C=CC(=C2)O)C(N1CC3=CC=CC=C3)C4=CC=CC=C4O)O", "cid": 56583, "name": "Compound_56583", "mw": 347.41 }, { "smiles": "C1C(C2=C(C=CC(=C2)O)C([NH+]1CC3=CC=CC=C3)C4=CC=C(C=C4)O)O.[Cl-]", "cid": 56584, "name": "Compound_56584", "mw": 383.88 }, { "smiles": "C1C(C2=C(C=CC(=C2)O)C(N1CC3=CC=CC=C3)C4=CC=C(C=C4)O)O", "cid": 56585, "name": "Compound_56585", "mw": 347.41 }, { "smiles": "C1C(C2=C(C=CC(=C2)O)C(N1CC3=CC=CC=C3)C4=CC=NC=C4)O", "cid": 56586, "name": "Compound_56586", "mw": 332.4 }, { "smiles": "C1C(C2=C(C=CC(=C2)O)C(N1)C3=CC=CC=C3O)O", "cid": 56587, "name": "Compound_56587", "mw": 257.29 }, { "smiles": "C1C(C2=C(C=CC(=C2)O)C([NH2+]1)C3=CC=C(C=C3)O)O.C(CCC(=O)[O-])CC(=O)O", "cid": 56588, "name": "Compound_56588", "mw": 403.43 }, { "smiles": "C1C(C2=C(C=CC(=C2)O)C(N1)C3=CC=C(C=C3)O)O", "cid": 56589, "name": "Compound_56589", "mw": 257.29 }, { "smiles": "C[NH+]1CC(C2=C(C1C3=CC=CC=C3O)C=CC(=C2)O)O.[Cl-]", "cid": 56590, "name": "Compound_56590", "mw": 307.78 }, { "smiles": "CN1CC(C2=C(C1C3=CC=CC=C3O)C=CC(=C2)O)O", "cid": 56591, "name": "Compound_56591", "mw": 271.32 }, { "smiles": "C[NH+]1CC(C2=C(C1C3=CC=C(C=C3)OC)C=CC(=C2)O)O.[Cl-]", "cid": 56592, "name": "Compound_56592", "mw": 321.8 }, { "smiles": "CN1CC(C2=C(C1C3=CC=C(C=C3)OC)C=CC(=C2)O)O", "cid": 56593, "name": "Compound_56593", "mw": 285.34 }, { "smiles": "C1C(C2=C(C=CC(=C2)O)C([NH+]1CC3=CC=CC=C3)C4=CC=CC=C4O)Cl.[Cl-]", "cid": 56594, "name": "Compound_56594", "mw": 402.32 }, { "smiles": "C1C(C2=C(C=CC(=C2)O)C(N1CC3=CC=CC=C3)C4=CC=CC=C4O)Cl", "cid": 56595, "name": "Compound_56595", "mw": 365.86 }, { "smiles": "C1C[NH2+]C(C2=C1C=C(C=C2)O)C3=CC=CC=C3O.[Cl-]", "cid": 56596, "name": "Compound_56596", "mw": 277.75 }, { "smiles": "C1CNC(C2=C1C=C(C=C2)O)C3=CC=CC=C3O", "cid": 56597, "name": "Compound_56597", "mw": 241.29 }, { "smiles": "C[N+](C)(C)CCOCCC#N.[I-]", "cid": 56600, "name": "Compound_56600", "mw": 284.14 }, { "smiles": "COC1=C(C(=C(C=C1)C(CN)O)C(=O)O)OC", "cid": 56603, "name": "Compound_56603", "mw": 241.24 }, { "smiles": "C[N+](C)(CCCC#N)CCBr.[Br-]", "cid": 56604, "name": "Compound_56604", "mw": 300.04 }, { "smiles": "CC(=O)OCC[N+](C)(C)CCC#N.[Br-]", "cid": 56606, "name": "Compound_56606", "mw": 265.15 }, { "smiles": "CC[N+](C)(CC)CCC[NH+]=C(N)N.[I-].[I-]", "cid": 56608, "name": "Compound_56608", "mw": 442.13 }, { "smiles": "CCC1(C2CCC(C2)C1[NH2+]C)CC.[Cl-]", "cid": 56610, "name": "Compound_56610", "mw": 217.78 }, { "smiles": "CCC1(C2CCC(C2)C1NC)CC", "cid": 56611, "name": "Compound_56611", "mw": 181.32 }, { "smiles": "C1=CC(=CC(=C1)N(CCCl)CCCl)C2C(=O)NC(=O)N2", "cid": 56612, "name": "Compound_56612", "mw": 316.19 }, { "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)C2=CC(=CC=C2)Cl", "cid": 56613, "name": "Compound_56613", "mw": 278.69 }, { "smiles": "CC(COCC(C1=CC=CC=C1)O)N(C)C", "cid": 56614, "name": "Compound_56614", "mw": 223.32 }, { "smiles": "CC1=CC=C(N1NC(=O)C2=CC=NC=C2)C3=CC=CC=C3", "cid": 56615, "name": "Compound_56615", "mw": 277.33 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C(=NO1)C)CCOC", "cid": 56616, "name": "Compound_56616", "mw": 269.34 }, { "smiles": "CN1CC2CC3=CC=CC=C3SC4=CC=CC(=C24)C1", "cid": 56618, "name": "Compound_56618", "mw": 267.4 }, { "smiles": "C1C2CNCC3=C2C(=CC=C3)SC4=CC=CC=C41", "cid": 56620, "name": "Compound_56620", "mw": 253.37 }, { "smiles": "CCSC1=NN=C(S1)N(C)C2=NC3=CC=CC=C3N2", "cid": 56621, "name": "Compound_56621", "mw": 291.41 }, { "smiles": "CCCSC1=NN=C(S1)N(C)C2=NC3=CC=CC=C3N2", "cid": 56622, "name": "Compound_56622", "mw": 305.43 }, { "smiles": "CN(C1=NC2=CC=CC=C2N1)C3=NN=C(S3)S(=O)(=O)C", "cid": 56623, "name": "Compound_56623", "mw": 309.38 }, { "smiles": "CCCS(=O)(=O)C1=NN=C(S1)N(C)C2=NC3=CC=CC=C3N2", "cid": 56624, "name": "Compound_56624", "mw": 337.43 }, { "smiles": "CCCCS(=O)(=O)C1=NN=C(S1)N(C)C2=NC3=CC=CC=C3N2", "cid": 56625, "name": "Compound_56625", "mw": 351.46 }, { "smiles": "CCS(=O)(=O)C1=NN=C(S1)N(C)C2=NC3=CC=CC=C3N2", "cid": 56626, "name": "Compound_56626", "mw": 323.4 }, { "smiles": "CC[NH+](CC)CC(CN1C2=CC(=C(C=C2N=C3C1=NC(=O)NC3=O)Cl)Cl)O.OS(=O)(=O)[O-]", "cid": 56627, "name": "Compound_56627", "mw": 510.36 }, { "smiles": "CCN(CC)CC(CN1C2=CC(=C(C=C2N=C3C1=NC(=O)NC3=O)Cl)Cl)O", "cid": 56628, "name": "Compound_56628", "mw": 412.28 }, { "smiles": "C=CCCCOC1C(NC(=O)N1)OCCCC=C", "cid": 56629, "name": "Compound_56629", "mw": 254.33 }, { "smiles": "CCOC(=O)N(C1=CC=CC=C1)C(C)CN(C)C", "cid": 56630, "name": "Compound_56630", "mw": 250.34 }, { "smiles": "CCC1=C(C2=CC=CC=C2O1)CNCCOC", "cid": 56631, "name": "Compound_56631", "mw": 233.31 }, { "smiles": "CC(C)OC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O", "cid": 56632, "name": "Compound_56632", "mw": 256.3 }, { "smiles": "CCC(C(=O)NC1=C(C(=NO1)C)C)[NH+](C)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 56633, "name": "Compound_56633", "mw": 454.4 }, { "smiles": "CCC(C(=O)NC1=C(C(=NO1)C)C)N(C)C", "cid": 56634, "name": "Compound_56634", "mw": 225.29 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=C(C(=NO1)C)C.C1C(CC(C(C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 56635, "name": "Compound_56635", "mw": 460.44 }, { "smiles": "CCN(CC)CC(=O)NC1=C(C(=NO1)C)C", "cid": 56636, "name": "Compound_56636", "mw": 225.29 }, { "smiles": "C1C(CC(C(C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]", "cid": 56637, "name": "Compound_56637", "mw": 235.15 }, { "smiles": "C[NH+](C)CCOC(=O)COC1=CC=C(C=C1)I.[Cl-]", "cid": 56638, "name": "Compound_56638", "mw": 385.63 }, { "smiles": "CN(C)CCOC(=O)COC1=CC=C(C=C1)I", "cid": 56639, "name": "Compound_56639", "mw": 349.17 }, { "smiles": "CC1(CCC2=CC=CC=C2C1=O)CN3CCCCC3", "cid": 56640, "name": "Compound_56640", "mw": 257.38 }, { "smiles": "CC1CC2=CC=CC=C2C(=O)C1C[NH+]3CCCCC3.[Cl-]", "cid": 56641, "name": "Compound_56641", "mw": 293.84 }, { "smiles": "CC1CC2=CC=CC=C2C(=O)C1CN3CCCCC3", "cid": 56642, "name": "Compound_56642", "mw": 257.38 }, { "smiles": "CC1=CC2=C(CCC(C2=O)C[NH+]3CCCCC3)C=C1.[Cl-]", "cid": 56643, "name": "Compound_56643", "mw": 293.84 }, { "smiles": "CC1=CC2=C(CCC(C2=O)CN3CCCCC3)C=C1", "cid": 56644, "name": "Compound_56644", "mw": 257.38 }, { "smiles": "CCCCOCCC1=C(ON=C1C)NC(=O)C(C(C)C)N(C)C", "cid": 56645, "name": "Compound_56645", "mw": 325.45 }, { "smiles": "CC1C(=NOC(=O)NC)SC(S1)(C)C", "cid": 56646, "name": "Compound_56646", "mw": 234.35 }, { "smiles": "CCCC(=O)N(C)C(=O)ON=C1CSCCS1", "cid": 56647, "name": "Compound_56647", "mw": 276.38 }, { "smiles": "CCC[N+](C)(C)CCCC#N.[I-]", "cid": 56648, "name": "Compound_56648", "mw": 282.17 }, { "smiles": "C[N+]1(CC1)CC#CCN2CCCC2=O.[Cl-]", "cid": 56650, "name": "Compound_56650", "mw": 228.72 }, { "smiles": "CC[NH+](CC)CCOC(=O)COC1=CC=C(C=C1)Br.[Cl-]", "cid": 56652, "name": "Compound_56652", "mw": 366.68 }, { "smiles": "CCN(CC)CCOC(=O)COC1=CC=C(C=C1)Br", "cid": 56653, "name": "Compound_56653", "mw": 330.22 }, { "smiles": "C[NH+]1CC(C2=CC(=C(C(=C2C1)OC)OC)OC)O.[Cl-]", "cid": 56654, "name": "Compound_56654", "mw": 289.76 }, { "smiles": "CN1CC(C2=CC(=C(C(=C2C1)OC)OC)OC)O", "cid": 56655, "name": "Compound_56655", "mw": 253.3 }, { "smiles": "CN1C(=O)C(NC1=O)C2=CC(=CC=C2)N(CCCl)CCCl", "cid": 56656, "name": "Compound_56656", "mw": 330.22 }, { "smiles": "CC1(C(=O)NC(=O)N1)C2=CC(=CC=C2)N(CCCl)CCCl", "cid": 56657, "name": "Compound_56657", "mw": 330.22 }, { "smiles": "CN1CCC(CC1)N2C(=O)CN=C(C3=CC=CC=C32)C4=CC=CC=C4", "cid": 56658, "name": "Compound_56658", "mw": 333.44 }, { "smiles": "CC1=CC=C(C=C1)C2=CC=C(S2)C(=NOC)C", "cid": 56659, "name": "Compound_56659", "mw": 245.35 }, { "smiles": "C1=CC(=CC=C1C=NC2=CC=C(C=C2)C3=CN=CN3)N(CCCl)CCCl", "cid": 56683, "name": "Compound_56683", "mw": 387.31 }, { "smiles": "C1=CC=C(C=C1)CN2C=C(N=C2)C3=CC=C(C=C3)N=CC4=CC=C(C=C4)N(CCCl)CCCl", "cid": 56685, "name": "Compound_56685", "mw": 477.44 }, { "smiles": "C1COC2=C(O1)C=CC(=C2)CCC(C3=CC=CC=C3)[NH3+].[Cl-]", "cid": 56686, "name": "Compound_56686", "mw": 305.8 }, { "smiles": "C1COC2=C(O1)C=CC(=C2)CCC(C3=CC=CC=C3)N", "cid": 56687, "name": "Compound_56687", "mw": 269.34 }, { "smiles": "C1COC2=C(O1)C=CC(=C2)CCC(C3=CC=C(C=C3)Cl)[NH3+].[Cl-]", "cid": 56688, "name": "Compound_56688", "mw": 340.25 }, { "smiles": "C1COC2=C(O1)C=CC(=C2)CCC(C3=CC=C(C=C3)Cl)N", "cid": 56689, "name": "Compound_56689", "mw": 303.79 }, { "smiles": "C1COC2=C(O1)C=CC(=C2)CCC(C3=CC=C(C=C3)F)[NH3+].[Cl-]", "cid": 56690, "name": "Compound_56690", "mw": 323.79 }, { "smiles": "C1COC2=C(O1)C=CC(=C2)CCC(C3=CC=C(C=C3)F)N", "cid": 56691, "name": "Compound_56691", "mw": 287.33 }, { "smiles": "COC1=CC=C(C=C1)C(CCC2=CC3=C(C=C2)OCCO3)[NH3+].[Cl-]", "cid": 56692, "name": "Compound_56692", "mw": 335.83 }, { "smiles": "COC1=CC=C(C=C1)C(CCC2=CC3=C(C=C2)OCCO3)N", "cid": 56693, "name": "Compound_56693", "mw": 299.37 }, { "smiles": "CC1=NOC(=C1CCOC)NC(=O)C(C(C)C)N(C)C", "cid": 56694, "name": "Compound_56694", "mw": 283.37 }, { "smiles": "CCCCOCCC1=C(ON=C1C)NC(=O)C2=CC=C(C=C2)N", "cid": 56695, "name": "Compound_56695", "mw": 317.39 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C(=CC(=C1C)C)C)C.[Cl-]", "cid": 56697, "name": "Compound_56697", "mw": 313.87 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C(=CC(=C1C)C)C)C", "cid": 56698, "name": "Compound_56698", "mw": 277.41 }, { "smiles": "CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O.C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)O.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O", "cid": 56699, "name": "Compound_56699", "mw": 679.36 }, { "smiles": "CC1=CC(=NO1)C(=O)NNCC2=CC(=CC=C2)N(C)C", "cid": 56700, "name": "Compound_56700", "mw": 274.32 }, { "smiles": "CCCCNNC(=O)C(=O)NNCCCC", "cid": 56701, "name": "Compound_56701", "mw": 230.31 }, { "smiles": "CCC(C)NNC(=O)C(=O)NNC(C)CC", "cid": 56702, "name": "Compound_56702", "mw": 230.31 }, { "smiles": "CC(C)CNNC(=O)C(=O)NNCC(C)C", "cid": 56703, "name": "Compound_56703", "mw": 230.31 }, { "smiles": "CC(=O)OCC(=O)NCCCOC1=CC=CC(=C1)CN2CCCCC2.Cl", "cid": 56704, "name": "Compound_56704", "mw": 384.9 }, { "smiles": "CC1(C=C(C(N1)(C)C)C(=O)NCCNC(=O)C2=CC=CC=C2C(=O)O)C", "cid": 56705, "name": "Compound_56705", "mw": 359.43 }, { "smiles": "CC1(C=C(C(N1)(C)C)C(=O)NCCCNC(=O)C2=CC=CC=C2C(=O)O)C", "cid": 56706, "name": "Compound_56706", "mw": 373.45 }, { "smiles": "CCOC(=O)N(C1=CC=CC=C1)C(C)CN2CCCCC2", "cid": 56707, "name": "Compound_56707", "mw": 290.41 }, { "smiles": "CC(C)CCOC1=CC=C(C=C1)N(CC(=O)N(C)C)C(=O)C", "cid": 56708, "name": "Compound_56708", "mw": 306.41 }, { "smiles": "CCOCCOC1=CC=CC=C1C(=O)NCCN2CCCC2", "cid": 56709, "name": "Compound_56709", "mw": 306.41 }, { "smiles": "CCN(CC)C(=O)CN(C1=C(C=CC=C1C)C)C(=O)OCC", "cid": 56710, "name": "Compound_56710", "mw": 306.41 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC(C#N)C#N", "cid": 56711, "name": "Compound_56711", "mw": 274.29 }, { "smiles": "CC1CC(C(=O)C2=C1C=CC(=C2)C)C[NH+]3CCCCC3.[Cl-]", "cid": 56712, "name": "Compound_56712", "mw": 307.87 }, { "smiles": "CC1CC(C(=O)C2=C1C=CC(=C2)C)CN3CCCCC3", "cid": 56713, "name": "Compound_56713", "mw": 271.4 }, { "smiles": "COC1=C(C=C2C(=C1)CCC(C2=O)C[NH+]3CCCCC3)OC.[Cl-]", "cid": 56714, "name": "Compound_56714", "mw": 339.86 }, { "smiles": "COC1=C(C=C2C(=C1)CCC(C2=O)CN3CCCCC3)OC", "cid": 56715, "name": "Compound_56715", "mw": 303.4 }, { "smiles": "CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(S2)C=C(C=C3)Cl", "cid": 56716, "name": "Compound_56716", "mw": 377.85 }, { "smiles": "CCN(CC)CCNC(=O)COC1=CC=CC2=CC=CC=C21", "cid": 56717, "name": "Compound_56717", "mw": 300.4 }, { "smiles": "CC(C)N1C2=CC=CC=C2C(=C1C=C[C@@H](C[C@@H](CC(=O)O)O)O)C3=CC=C(C=C3)F", "cid": 56719, "name": "Compound_56719", "mw": 411.47 }, { "smiles": "COC1=CC=C(C2=CC=CC=C21)CC3=NCCN3", "cid": 56720, "name": "Compound_56720", "mw": 240.31 }, { "smiles": "CCC1(C(=O)N(C(=O)N1)CCN(CC)CC)C2=CC=CC=C2", "cid": 56721, "name": "Compound_56721", "mw": 303.41 }, { "smiles": "CC1=C(ON=C1C)NC(=O)C(C(C)C)[NH+](C)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 56722, "name": "Compound_56722", "mw": 468.42 }, { "smiles": "CC1=C(ON=C1C)NC(=O)C(C(C)C)N(C)C", "cid": 56723, "name": "Compound_56723", "mw": 239.32 }, { "smiles": "C1CCCC(CCC1)NNC(=O)C2=CC=NC=C2.Cl.Cl", "cid": 56724, "name": "Compound_56724", "mw": 320.26 }, { "smiles": "CC(CC1=CNC2=CC=CC=C21)[NH2+]O.[Cl-]", "cid": 56727, "name": "Compound_56727", "mw": 226.71 }, { "smiles": "CC(CC1=CNC2=CC=CC=C21)NO", "cid": 56728, "name": "Compound_56728", "mw": 190.25 }, { "smiles": "CC[N+](C)(CC)CCCC[NH+]=C(N)N.[I-].[I-]", "cid": 56729, "name": "Compound_56729", "mw": 456.15 }, { "smiles": "C[NH+](C)CCOC(=O)C1=CC(=C(C=C1)Cl)N.[Cl-]", "cid": 56731, "name": "Compound_56731", "mw": 279.17 }, { "smiles": "CN(C)CCOC(=O)C1=CC(=C(C=C1)Cl)N", "cid": 56732, "name": "Compound_56732", "mw": 242.71 }, { "smiles": "C(CN)C(C(=O)O)SC(=N)N", "cid": 56734, "name": "Compound_56734", "mw": 177.23 }, { "smiles": "CCOC1=CC2=C(C=C1)N(N=N2)CCO", "cid": 56735, "name": "Compound_56735", "mw": 207.23 }, { "smiles": "COC1=C(C=C2C(=C1)N=NN2CCO)[N+](=O)[O-]", "cid": 56736, "name": "Compound_56736", "mw": 238.2 }, { "smiles": "CCOC1=C(C=C2C(=C1)N=NN2CCO)[N+](=O)[O-]", "cid": 56737, "name": "Compound_56737", "mw": 252.23 }, { "smiles": "COCCOCC(OC)OC", "cid": 56738, "name": "Compound_56738", "mw": 164.2 }, { "smiles": "C=CCC1(C2=CC=CC=C2C(=O)N(C1=O)CC=C)CC=C", "cid": 56739, "name": "Compound_56739", "mw": 281.35 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N(CC(=O)N(C)C)C(=O)C", "cid": 56740, "name": "Compound_56740", "mw": 292.34 }, { "smiles": "CCN(CC)C(=O)CN(C1=CC=CC=C1)C(=O)C2=CC=CC=C2", "cid": 56742, "name": "Compound_56742", "mw": 310.4 }, { "smiles": "CCC1C(C2=CC=CC=C2O1)CNCCCOC", "cid": 56743, "name": "Compound_56743", "mw": 249.35 }, { "smiles": "C1C=CC2=C(C1O)C=C3C=CC4=C5C3=C2C=CC5=CC=C4", "cid": 56744, "name": "Compound_56744", "mw": 270.33 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NN=CC4=C(C=C(C=C4)O)O", "cid": 56745, "name": "Compound_56745", "mw": 329.36 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NN=CC4=C(C=CC(=C4)Br)O", "cid": 56746, "name": "Compound_56746", "mw": 392.26 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)CNNC(=O)C2=NOC(=C2)C", "cid": 56747, "name": "Compound_56747", "mw": 302.38 }, { "smiles": "CCCCOCCC1=C(ON=C1C)NC(=O)C(C(C)C)N(CC)CC", "cid": 56750, "name": "Compound_56750", "mw": 353.51 }, { "smiles": "CCC(CN1CCCCC1)(C(=O)NCN2CCCCC2)C(=O)OCC", "cid": 56751, "name": "Compound_56751", "mw": 353.51 }, { "smiles": "CC1CC(C(=O)C2=C1C=C(C(=C2)C)C)C[NH+]3CCCCC3.[Cl-]", "cid": 56752, "name": "Compound_56752", "mw": 321.89 }, { "smiles": "CC1CC(C(=O)C2=C1C=C(C(=C2)C)C)CN3CCCCC3", "cid": 56753, "name": "Compound_56753", "mw": 285.43 }, { "smiles": "CN(C)C1=CC=C(C=C1)C=NNC2=C3C=CC=CC3=NC4=CC=CC=C42", "cid": 56754, "name": "Compound_56754", "mw": 340.43 }, { "smiles": "C(CN(CCCl)CC#N)[NH+](CCCl)CC#N.[Cl-]", "cid": 56755, "name": "Compound_56755", "mw": 299.63 }, { "smiles": "C(CN(CCCl)CC#N)N(CCCl)CC#N", "cid": 56756, "name": "Compound_56756", "mw": 263.17 }, { "smiles": "C[N+](C)(CCCC#N)CCCC#N.[I-]", "cid": 56757, "name": "Compound_56757", "mw": 307.18 }, { "smiles": "CCCCOCCOC1=CC=CC=C1C(=O)NCCN2CCCC2", "cid": 56759, "name": "Compound_56759", "mw": 334.46 }, { "smiles": "CCC(CN1CCCCC1)(C(=O)NCCN(CC)CC)C(=O)OCC", "cid": 56760, "name": "Compound_56760", "mw": 355.52 }, { "smiles": "CC[NH+](CC)CCOC(=O)C(C)(C1=CC2=C(CCCC2)C=C1)O.[Cl-]", "cid": 56761, "name": "Compound_56761", "mw": 355.91 }, { "smiles": "CCN(CC)CCOC(=O)C(C)(C1=CC2=C(CCCC2)C=C1)O", "cid": 56762, "name": "Compound_56762", "mw": 319.45 }, { "smiles": "CCC(C(=O)NC1=C(C(=NO1)C)C)[NH+](CC)CC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 56763, "name": "Compound_56763", "mw": 482.45 }, { "smiles": "CCC(C(=O)NC1=C(C(=NO1)C)C)N(CC)CC", "cid": 56764, "name": "Compound_56764", "mw": 253.35 }, { "smiles": "CCCCC(C(=O)NC1=C(C(=NO1)C)C)[NH+](C)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 56765, "name": "Compound_56765", "mw": 482.45 }, { "smiles": "CCCCC(C(=O)NC1=C(C(=NO1)C)C)N(C)C", "cid": 56766, "name": "Compound_56766", "mw": 253.35 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C=C(C5=CC=C4)CCl", "cid": 56769, "name": "Compound_56769", "mw": 300.79 }, { "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=C(C5=CC=CC(=C54)C=C3)CCl", "cid": 56770, "name": "Compound_56770", "mw": 300.79 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C(=CC5=CC=C4)CCl", "cid": 56771, "name": "Compound_56771", "mw": 300.79 }, { "smiles": "CC1=C(C(=CC=C1)C)OCCN=C(N)NN", "cid": 56774, "name": "Compound_56774", "mw": 222.29 }, { "smiles": "CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC", "cid": 56775, "name": "Compound_56775", "mw": 286.42 }, { "smiles": "C1=CC=C2C(=C1)C3=C(C=CC(=C3O2)Cl)Cl", "cid": 56776, "name": "Compound_56776", "mw": 237.08 }, { "smiles": "C1=CC2=C(C3=C(O2)C=C(C=C3)Cl)C(=C1)Cl", "cid": 56777, "name": "Compound_56777", "mw": 237.08 }, { "smiles": "CC[NH+](CC)CCSC1=NC(=NC=C1)SCC[NH+](CC)CC.[Cl-].[Cl-]", "cid": 56778, "name": "Compound_56778", "mw": 415.5 }, { "smiles": "CCN(CC)CCSC1=NC(=NC=C1)SCCN(CC)CC", "cid": 56779, "name": "Compound_56779", "mw": 342.58 }, { "smiles": "C1=CC=C2C(=C1)C3=C(O2)C(=C(C=C3)Cl)Cl", "cid": 56780, "name": "Compound_56780", "mw": 237.08 }, { "smiles": "C1CC[NH+](C1)CC(C2=CC=CC=C2)OC(=O)COC3=CC=CC=C3.[Cl-]", "cid": 56781, "name": "Compound_56781", "mw": 361.87 }, { "smiles": "C1CCN(C1)CC(C2=CC=CC=C2)OC(=O)COC3=CC=CC=C3", "cid": 56782, "name": "Compound_56782", "mw": 325.41 }, { "smiles": "CN(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCCBr", "cid": 56783, "name": "Compound_56783", "mw": 406.32 }, { "smiles": "C[N+](C)(CCC#N)CCC#N.[I-]", "cid": 56784, "name": "Compound_56784", "mw": 279.12 }, { "smiles": "CN1CC2CCCC(C1)[N+]2(C)C.[I-]", "cid": 56786, "name": "Compound_56786", "mw": 296.2 }, { "smiles": "C1=CC=C(C=C1)CCNNC(=O)C(=O)NN", "cid": 56788, "name": "Compound_56788", "mw": 222.25 }, { "smiles": "CC(=NN(CCCl)CCCl)C(=O)C", "cid": 56789, "name": "Compound_56789", "mw": 225.12 }, { "smiles": "C1=C(C(C(=O)C1=O)Cl)Cl", "cid": 56791, "name": "Compound_56791", "mw": 164.97 }, { "smiles": "C1CC[NH+](CC1)CC2CCC3=C(C2=O)C=CC(=C3)O.[Cl-]", "cid": 56793, "name": "Compound_56793", "mw": 295.81 }, { "smiles": "C1CCN(CC1)CC2CCC3=C(C2=O)C=CC(=C3)O", "cid": 56794, "name": "Compound_56794", "mw": 259.35 }, { "smiles": "CC1CC(C(=O)C2=CC=CC=C12)C[NH+]3CCOCC3.[Cl-]", "cid": 56795, "name": "Compound_56795", "mw": 295.81 }, { "smiles": "CC1CC(C(=O)C2=CC=CC=C12)CN3CCOCC3", "cid": 56796, "name": "Compound_56796", "mw": 259.35 }, { "smiles": "COC1=CC2=C(CCC(C2=O)C[NH+]3CCCCC3)C=C1.[Cl-]", "cid": 56797, "name": "Compound_56797", "mw": 309.84 }, { "smiles": "COC1=CC2=C(CCC(C2=O)CN3CCCCC3)C=C1", "cid": 56798, "name": "Compound_56798", "mw": 273.38 }, { "smiles": "CCN(CC)C(C(C)C)C(=O)NC1=C(C(=NO1)C)CCOCC", "cid": 56799, "name": "Compound_56799", "mw": 325.45 }, { "smiles": "COC1=CC2=C(C=C1)C3=C(C=C2)OC(=O)C(=C3)[N+](=O)[O-]", "cid": 56800, "name": "Compound_56800", "mw": 271.23 }, { "smiles": "C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O.C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O", "cid": 56801, "name": "Compound_56801", "mw": 603.76 }, { "smiles": "CCC(C1=CC=CC=C1)(C(=O)NCCCN2CCCC2)C(=O)OCC", "cid": 56802, "name": "Compound_56802", "mw": 346.47 }, { "smiles": "CCC(CN1CCCCC1)(C(=O)NC(=O)CN2CCCCC2)C(=O)OCC", "cid": 56803, "name": "Compound_56803", "mw": 381.52 }, { "smiles": "COC1=CC=C(C=C1)C=NNC(=O)CSC2=NC3=CC=CC=C3S2", "cid": 56804, "name": "Compound_56804", "mw": 357.46 }, { "smiles": "C1=CC=C2C(=C1)N=C(S2)SCC(=O)NN=CC3=CC(=CC=C3)[N+](=O)[O-]", "cid": 56805, "name": "Compound_56805", "mw": 372.43 }, { "smiles": "C1=CC=C2C(=C1)N=C(S2)SCC(=O)NN=CC3=C(C=CC(=C3)Br)O", "cid": 56807, "name": "Compound_56807", "mw": 422.33 }, { "smiles": "CCN(CC)C1=CC=C(C=C1)C=NNC(=O)CSC2=NC3=CC=CC=C3S2", "cid": 56808, "name": "Compound_56808", "mw": 398.56 }, { "smiles": "C1=CC=C(C=C1)C=CC=NNC(=O)CSC2=NC3=CC=CC=C3S2", "cid": 56809, "name": "Compound_56809", "mw": 353.47 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2N=C(N3)N", "cid": 56812, "name": "Compound_56812", "mw": 183.21 }, { "smiles": "CN(C)C(=O)CN(C1=CC=CC=C1)C(=O)C2=CC=CC=C2", "cid": 56813, "name": "Compound_56813", "mw": 282.34 }, { "smiles": "CC=CC(=O)OCC1=CC(C(C(C1=O)O)O)O", "cid": 56816, "name": "Compound_56816", "mw": 242.23 }, { "smiles": "CCC(C)CC(CC)(C#CCCO)O", "cid": 56817, "name": "Compound_56817", "mw": 198.31 }, { "smiles": "CN(CCO)C1(CCCCC1)C2=CC=CC=C2", "cid": 56818, "name": "Compound_56818", "mw": 233.35 }, { "smiles": "CCOC(=O)N(CC(C)N1CCCCC1)C2=CC=CC=C2", "cid": 56819, "name": "Compound_56819", "mw": 290.41 }, { "smiles": "CCC(C1=CC=CC=C1)(C(=O)NCCN2CCCC2)C(=O)OCC", "cid": 56820, "name": "Compound_56820", "mw": 332.44 }, { "smiles": "CC[NH+](CC)C(C(C)C)C(=O)NC1=C(C(=NO1)C)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 56821, "name": "Compound_56821", "mw": 496.48 }, { "smiles": "CCN(CC)C(C(C)C)C(=O)NC1=C(C(=NO1)C)C", "cid": 56822, "name": "Compound_56822", "mw": 267.37 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C(NC2=CC=C(C=C2)[N+](=O)[O-])NC3=CC=C(C=C3)[N+](=O)[O-]", "cid": 56823, "name": "Compound_56823", "mw": 422.4 }, { "smiles": "CC[NH+](CC)CCN1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O.[Cl-]", "cid": 56824, "name": "Compound_56824", "mw": 332.83 }, { "smiles": "CCN(CC)CCN1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O", "cid": 56825, "name": "Compound_56825", "mw": 296.37 }, { "smiles": "C1=C(C=C(C(=C1Cl)OC2=CC(=C(C(=C2Cl)Cl)O)Cl)Cl)Cl", "cid": 56826, "name": "Compound_56826", "mw": 392.88 }, { "smiles": "CC(C)[NH+](C)CC(C1=CC=CC=C1)OC(=O)COC2=CC=CC=C2.[Cl-]", "cid": 56828, "name": "Compound_56828", "mw": 363.88 }, { "smiles": "CC(C)N(C)CC(C1=CC=CC=C1)OC(=O)COC2=CC=CC=C2", "cid": 56829, "name": "Compound_56829", "mw": 327.42 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)OCC[NH+](C)CC2=CC=CC=C2.[Cl-]", "cid": 56830, "name": "Compound_56830", "mw": 349.86 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)OCCN(C)CC2=CC=CC=C2", "cid": 56831, "name": "Compound_56831", "mw": 313.4 }, { "smiles": "CN(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCCC#N", "cid": 56832, "name": "Compound_56832", "mw": 352.43 }, { "smiles": "CC(=O)OCC[N+](C)(C)CCCC#N.[Br-]", "cid": 56833, "name": "Compound_56833", "mw": 279.18 }, { "smiles": "C(CNCCNCCN)N.[Cl-].[Cl-].[Cu+2]", "cid": 56835, "name": "Compound_56835", "mw": 280.69 }, { "smiles": "CCCCC[NH2+]NC(=O)C1=NOC(=C1)C.[Cl-]", "cid": 56836, "name": "Compound_56836", "mw": 247.73 }, { "smiles": "CCCCCNNC(=O)C1=NOC(=C1)C", "cid": 56837, "name": "Compound_56837", "mw": 211.26 }, { "smiles": "C1=CC(=C(C=C1[NH3+])Cl)OCCCCCOC2=C(C=C(C=C2)[NH3+])Cl.[Cl-].[Cl-]", "cid": 56838, "name": "Compound_56838", "mw": 428.19 }, { "smiles": "C1=CC(=C(C=C1N)Cl)OCCCCCOC2=C(C=C(C=C2)N)Cl", "cid": 56839, "name": "Compound_56839", "mw": 355.26 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)OCC[NH2+]CC2=CC=CC=C2.[Cl-]", "cid": 56840, "name": "Compound_56840", "mw": 335.83 }, { "smiles": "CCOC1=CC=C(C=C1)C(=O)OCCNCC2=CC=CC=C2", "cid": 56841, "name": "Compound_56841", "mw": 299.37 }, { "smiles": "CCCCC(C(=O)NC1=C(C(=NO1)C)C)[NH+](CC)CC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 56842, "name": "Compound_56842", "mw": 510.5 }, { "smiles": "CCCCC(C(=O)NC1=C(C(=NO1)C)C)N(CC)CC", "cid": 56843, "name": "Compound_56843", "mw": 281.4 }, { "smiles": "CCOC(=O)N(CC(C)N(C)CCC1=CC=CC=C1)C2=CC=CC=C2", "cid": 56844, "name": "Compound_56844", "mw": 340.47 }, { "smiles": "CCCCOCCCCOC1=CC=CC=C1C(=O)NCCN2CCCC2", "cid": 56845, "name": "Compound_56845", "mw": 362.51 }, { "smiles": "CC1CCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)OC3CCCC=C3.[Cl-]", "cid": 56846, "name": "Compound_56846", "mw": 379.93 }, { "smiles": "CC1CCCN1CCCOC(=O)C2=CC=C(C=C2)OC3CCCC=C3", "cid": 56847, "name": "Compound_56847", "mw": 343.47 }, { "smiles": "CCCCCCCCCC(=O)NS(=O)(=O)C1=C2C(=C(C=C1)NC(=O)C)C=CC=N2", "cid": 56848, "name": "Compound_56848", "mw": 419.55 }, { "smiles": "CCCCCCC(C(C1CCCCC1)C(=O)OCC[NH+](CC)CC)O.[Cl-]", "cid": 56849, "name": "Compound_56849", "mw": 392.02 }, { "smiles": "CCCCCCC(C(C1CCCCC1)C(=O)OCCN(CC)CC)O", "cid": 56850, "name": "Compound_56850", "mw": 355.56 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCC(=[NH2+])[NH3+])C2=CC=CC=C2.[Cl-].[Cl-]", "cid": 56851, "name": "Compound_56851", "mw": 376.33 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCC(=N)N)C2=CC=CC=C2", "cid": 56852, "name": "Compound_56852", "mw": 303.41 }, { "smiles": "CC(C)CN(CCN=C(N)N)C(C)C", "cid": 56854, "name": "Compound_56854", "mw": 200.33 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)NCCSSC5=CC=C(C=C5)[N+](=O)[O-]", "cid": 56855, "name": "Compound_56855", "mw": 547.62 }, { "smiles": "CC[N+](C)(CC)CCCCC[NH+]=C(N)N.[I-].[I-]", "cid": 56856, "name": "Compound_56856", "mw": 470.18 }, { "smiles": "CN1C2=C(N=C1NCCCO)N(C(=O)N(C2=O)C)C", "cid": 56858, "name": "Compound_56858", "mw": 267.29 }, { "smiles": "CCN(CC)C(=O)CCN(C1=C(C=CC=C1C)C)C(=O)OCC", "cid": 56859, "name": "Compound_56859", "mw": 320.43 }, { "smiles": "C1CC[NH+](C1)CC#CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 56860, "name": "Compound_56860", "mw": 369.89 }, { "smiles": "C1CCN(C1)CC#CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 56861, "name": "Compound_56861", "mw": 333.43 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)CC(C2=CC=CC=C2)O)C3=CC=CC=C3.[Cl-]", "cid": 56862, "name": "Compound_56862", "mw": 389.92 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)O)C3=CC=CC=C3", "cid": 56863, "name": "Compound_56863", "mw": 353.46 }, { "smiles": "CC[NH+](CC)CC#CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 56864, "name": "Compound_56864", "mw": 371.91 }, { "smiles": "CCN(CC)CC#CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 56865, "name": "Compound_56865", "mw": 335.45 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)CC(=O)C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 56866, "name": "Compound_56866", "mw": 387.91 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CC(=O)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 56867, "name": "Compound_56867", "mw": 351.45 }, { "smiles": "CC[NH+](CC)CCOC(=O)C(C1CCCCCC1)C2(CCCCC2)O.[Cl-]", "cid": 56868, "name": "Compound_56868", "mw": 390.01 }, { "smiles": "CCN(CC)CCOC(=O)C(C1CCCCCC1)C2(CCCCC2)O", "cid": 56869, "name": "Compound_56869", "mw": 353.55 }, { "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CC(=C(C(=C3)[N+](=O)[O-])O)C(=O)OC(C)C", "cid": 56870, "name": "Compound_56870", "mw": 454.44 }, { "smiles": "CCCOC(=O)C1=C(C(=CC(=C1)C(=O)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)[N+](=O)[O-])O", "cid": 56871, "name": "Compound_56871", "mw": 454.44 }, { "smiles": "CCN(CC)CCCN(CC1=CC=CC=C1)C(=O)COC2=CC=C(C=C2)Cl", "cid": 56872, "name": "Compound_56872", "mw": 388.94 }, { "smiles": "CC(C1=CC=C(C=C1)Cl)N(CC[NH+](C)C)C2=CC=CC=C2.[Cl-]", "cid": 56873, "name": "Compound_56873", "mw": 339.31 }, { "smiles": "CC(C1=CC=C(C=C1)Cl)N(CCN(C)C)C2=CC=CC=C2", "cid": 56874, "name": "Compound_56874", "mw": 302.85 }, { "smiles": "CCCCN(CCCC)CCOCC(C1=CC=CC=C1)O", "cid": 56875, "name": "Compound_56875", "mw": 293.45 }, { "smiles": "CC(CC1=CNC2=C1C=C(C=C2)F)[NH3+].[Cl-]", "cid": 56876, "name": "Compound_56876", "mw": 228.7 }, { "smiles": "C1CCN(C1)C(=O)CNC(=O)C2=CC=CC=C2", "cid": 56877, "name": "Compound_56877", "mw": 232.28 }, { "smiles": "CC(=O)OC(CCN1CCN(CC1)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F", "cid": 56879, "name": "Compound_56879", "mw": 384.45 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCC3=C(OC(=O)O3)C4=CC=C(C=C4)F.Cl.Cl", "cid": 56880, "name": "Compound_56880", "mw": 471.36 }, { "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCC3=C(OC(=O)O3)C4=CC=C(C=C4)F", "cid": 56881, "name": "Compound_56881", "mw": 398.43 }, { "smiles": "C1CC[NH+](CC1)CCN2C(=O)CCC3=CC=CC=C32.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 56882, "name": "Compound_56882", "mw": 487.47 }, { "smiles": "C1CCN(CC1)CCN2C(=O)CCC3=CC=CC=C32", "cid": 56883, "name": "Compound_56883", "mw": 258.37 }, { "smiles": "COC1=CC=C(C=C1)C(CCCN2CCN(CC2)C3=CC=CC=C3OC)O", "cid": 56884, "name": "Compound_56884", "mw": 370.49 }, { "smiles": "CC(=O)N(C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)O", "cid": 56886, "name": "Compound_56886", "mw": 275.31 }, { "smiles": "C1CCN(CC1)CCCC2CCC3=CC=CC=C3C2=O", "cid": 56890, "name": "Compound_56890", "mw": 271.4 }, { "smiles": "CN(C)CCC=C1C2=CC=CC=C2CSC3=C1C=C(C=C3)Br", "cid": 56892, "name": "Compound_56892", "mw": 374.35 }, { "smiles": "CC[NH+](CCCl)CC1=C2C=CC=CC2=CC3=CC=CC=C31.[Cl-]", "cid": 56893, "name": "Compound_56893", "mw": 334.29 }, { "smiles": "CCN(CCCl)CC1=C2C=CC=CC2=CC3=CC=CC=C31", "cid": 56894, "name": "Compound_56894", "mw": 297.83 }, { "smiles": "C1=CC(=CC=C1[NH3+])OCCCCCCCOC2=CC=C(C=C2)[NH3+].[Cl-].[Cl-]", "cid": 56897, "name": "Compound_56897", "mw": 387.35 }, { "smiles": "C1=CC(=CC=C1N)OCCCCCCCOC2=CC=C(C=C2)N", "cid": 56898, "name": "Compound_56898", "mw": 314.43 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4=CSC(=N4)NC)CCC5=CC(=O)CC[C@]35C", "cid": 56899, "name": "Compound_56899", "mw": 384.59 }, { "smiles": "C1CC[NH+](CC1)CC#CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]", "cid": 56900, "name": "Compound_56900", "mw": 399.92 }, { "smiles": "C1CCN(CC1)CC#CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 56901, "name": "Compound_56901", "mw": 363.46 }, { "smiles": "CCC1=C(OC2=C1C3=CC=CC=C3C(=C2)[N+](=O)[O-])C(=O)C", "cid": 56902, "name": "Compound_56902", "mw": 283.28 }, { "smiles": "CCCCC1=C(OC2=C1C3=CC=CC=C3C(=C2)[N+](=O)[O-])C(=O)C", "cid": 56903, "name": "Compound_56903", "mw": 311.34 }, { "smiles": "CCC1=C(OC2=C1C3=CC=CC=C3C=C2)[N+](=O)[O-]", "cid": 56904, "name": "Compound_56904", "mw": 241.25 }, { "smiles": "CCCCC1=C(OC2=C1C3=CC=CC=C3C=C2)[N+](=O)[O-]", "cid": 56905, "name": "Compound_56905", "mw": 269.3 }, { "smiles": "CCCCCCCCCCCC1=C(OC2=C1C3=CC=CC=C3C=C2)[N+](=O)[O-]", "cid": 56906, "name": "Compound_56906", "mw": 367.49 }, { "smiles": "CC(C)C1=C(OC2=C1C3=CC=CC=C3C=C2)[N+](=O)[O-]", "cid": 56907, "name": "Compound_56907", "mw": 255.27 }, { "smiles": "CC1=C(OC2=C1C3=C(C=C2)C=C(C=C3)Br)[N+](=O)[O-]", "cid": 56908, "name": "Compound_56908", "mw": 306.12 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C(=C(O3)[N+](=O)[O-])CCO", "cid": 56909, "name": "Compound_56909", "mw": 257.24 }, { "smiles": "C1=CC=C(C=C1)C2=C(OC3=C2C4=CC=CC=C4C=C3)[N+](=O)[O-]", "cid": 56910, "name": "Compound_56910", "mw": 289.29 }, { "smiles": "C1CS(=O)C(S1=O)C2=CC=CC=C2", "cid": 56911, "name": "Compound_56911", "mw": 214.31 }, { "smiles": "CCCCCCCCCCCC(=O)NS(=O)(=O)C1=C2C=CC=NC2=C(C=C1)OCC", "cid": 56912, "name": "Compound_56912", "mw": 434.6 }, { "smiles": "CC(=O)N(CC1=C[NH+]=CC=C1)C2=CC=CC=C2.[Cl-]", "cid": 56914, "name": "Compound_56914", "mw": 262.74 }, { "smiles": "CC(=O)N(CC1=CN=CC=C1)C2=CC=CC=C2", "cid": 56915, "name": "Compound_56915", "mw": 226.28 }, { "smiles": "C[N+](C)(CCOC(=O)CCC(=O)OCC[N+](C)(C)C[Si](C)(C)C)C[Si](C)(C)C.[I-].[I-]", "cid": 56916, "name": "Compound_56916", "mw": 688.58 }, { "smiles": "CC[Si](C)(C)CCC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CCC[Si](C)(C)CC.[I-].[I-]", "cid": 56918, "name": "Compound_56918", "mw": 772.74 }, { "smiles": "CC[Si](C)(CC)CCC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CCC[Si](C)(CC)CC.[I-].[I-]", "cid": 56920, "name": "Compound_56920", "mw": 800.79 }, { "smiles": "CCC[Si](C)(CCC)CCC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CCC[Si](C)(CCC)CCC.[I-].[I-]", "cid": 56922, "name": "Compound_56922", "mw": 856.9 }, { "smiles": "CCCC[Si](C)(CCCC)CCC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CCC[Si](C)(CCCC)CCCC.[I-].[I-]", "cid": 56924, "name": "Compound_56924", "mw": 913.01 }, { "smiles": "CC[Si](CC)(CC)CCC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CCC[Si](CC)(CC)CC.[I-].[I-]", "cid": 56926, "name": "Compound_56926", "mw": 828.85 }, { "smiles": "CC[Si](CC)(CC)C[N+](C)(C)CCOC(=O)CCCCC(=O)OCC[N+](C)(C)C[Si](CC)(CC)CC.[I-].[I-]", "cid": 56928, "name": "Compound_56928", "mw": 800.79 }, { "smiles": "CC[Si](CC)(CC)C[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)C[Si](CC)(CC)CC.[I-].[I-]", "cid": 56930, "name": "Compound_56930", "mw": 828.85 }, { "smiles": "CC[Si](CC)(CC)C[N+](C)(C)CCOC(=O)CCCCCCCC(=O)OCC[N+](C)(C)C[Si](CC)(CC)CC.[I-].[I-]", "cid": 56932, "name": "Compound_56932", "mw": 842.88 }, { "smiles": "CC[Si](CC)(CC)C[N+](C)(C)CCOC(=O)CCCCCCCCC(=O)OCC[N+](C)(C)C[Si](CC)(CC)CC.[I-].[I-]", "cid": 56934, "name": "Compound_56934", "mw": 856.9 }, { "smiles": "CCCCCCC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CCCCCCC.[I-].[I-]", "cid": 56936, "name": "Compound_56936", "mw": 712.54 }, { "smiles": "C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)N)O)C)O", "cid": 56939, "name": "Compound_56939", "mw": 388.58 }, { "smiles": "CCSCC(C)C1(OCCO1)C", "cid": 56940, "name": "Compound_56940", "mw": 190.31 }, { "smiles": "CCCSCC(C)C1(OCCO1)C", "cid": 56941, "name": "Compound_56941", "mw": 204.33 }, { "smiles": "CCSCC(C)C1(OCC(O1)CO)C", "cid": 56942, "name": "Compound_56942", "mw": 220.33 }, { "smiles": "CCCSCC(C)C1(OCC(O1)CO)C", "cid": 56943, "name": "Compound_56943", "mw": 234.36 }, { "smiles": "CCN(CC)COCC1COC(O1)(C)C(C)CSCC", "cid": 56944, "name": "Compound_56944", "mw": 305.48 }, { "smiles": "CCCSCC(C)C1(OCC(O1)COCN(CC)CC)C", "cid": 56945, "name": "Compound_56945", "mw": 319.51 }, { "smiles": "COC(=O)CSC1=NC=NC(=C1)N2CCCCC2", "cid": 56946, "name": "Compound_56946", "mw": 267.35 }, { "smiles": "C1COCCN1C2=CC(=NC=N2)SCC(=O)NN", "cid": 56947, "name": "Compound_56947", "mw": 269.33 }, { "smiles": "C1CCN(CC1)C2=CC(=NC=N2)SCC(=O)NN", "cid": 56948, "name": "Compound_56948", "mw": 267.36 }, { "smiles": "CC(=NNC(=O)CSC1=NC=NC(=C1)N(C)C)C", "cid": 56949, "name": "Compound_56949", "mw": 267.36 }, { "smiles": "CC(=NNC(=O)CSC1=NC=NC(=C1)N2CCOCC2)C", "cid": 56950, "name": "Compound_56950", "mw": 309.4 }, { "smiles": "CC(=NNC(=O)CSC1=NC=NC(=C1)N2CCCCC2)C", "cid": 56951, "name": "Compound_56951", "mw": 307.42 }, { "smiles": "CCCOC1=CC(=C(C(=C1)C)C(=O)OCC(C)(C)[NH+]2CCCC2)C.[Cl-]", "cid": 56955, "name": "Compound_56955", "mw": 369.93 }, { "smiles": "CCCOC1=CC(=C(C(=C1)C)C(=O)OCC(C)(C)N2CCCC2)C", "cid": 56956, "name": "Compound_56956", "mw": 333.47 }, { "smiles": "C[NH+](C)C(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 56957, "name": "Compound_56957", "mw": 395.93 }, { "smiles": "CN(C)C(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 56958, "name": "Compound_56958", "mw": 359.47 }, { "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)O", "cid": 56959, "name": "Compound_56959", "mw": 427.55 }, { "smiles": "C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC)O)C)O.O", "cid": 56960, "name": "Compound_56960", "mw": 420.62 }, { "smiles": "C1CCC(CC1)C2(C3=CC=CC=C3CCC4=CC=CC=C42)O", "cid": 56962, "name": "Compound_56962", "mw": 292.42 }, { "smiles": "CC1=C2C3=CC=CC4=C3C(=CC=C4)C2=C(C5=CC=CC=C15)C", "cid": 56963, "name": "Compound_56963", "mw": 280.37 }, { "smiles": "CC1=CC2=C3C(=CC=C2)C4=CC5=CC=CC=C5C=C4C3=C1", "cid": 56964, "name": "Compound_56964", "mw": 266.34 }, { "smiles": "CCNC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)O", "cid": 56965, "name": "Compound_56965", "mw": 414.62 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)NCC(=O)NC", "cid": 56966, "name": "Compound_56966", "mw": 236.27 }, { "smiles": "C[NH+](C)CCSCC(=O)NC1=CC=CC=C1Cl.[Cl-]", "cid": 56967, "name": "Compound_56967", "mw": 309.26 }, { "smiles": "CN(C)CCSCC(=O)NC1=CC=CC=C1Cl", "cid": 56968, "name": "Compound_56968", "mw": 272.8 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)Cl", "cid": 56969, "name": "Compound_56969", "mw": 262.74 }, { "smiles": "CCCCCCCOCCOC(=O)NC1=CC=C(C=C1)OCCN2CCOCC2", "cid": 56970, "name": "Compound_56970", "mw": 408.54 }, { "smiles": "C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4", "cid": 56971, "name": "Compound_56971", "mw": 401.49 }, { "smiles": "CC(C)NC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)O", "cid": 56972, "name": "Compound_56972", "mw": 428.64 }, { "smiles": "CCC1=NNC(=O)N1CCOC2=CC=CC=C2", "cid": 56973, "name": "Compound_56973", "mw": 233.27 }, { "smiles": "C1=NN=C(S1)NC(=O)CC(C(=O)O)S(=O)(=O)O", "cid": 56975, "name": "Compound_56975", "mw": 281.27 }, { "smiles": "CCC1=NN=C(S1)NC(=O)CC(C(=O)O)S(=O)(=O)O", "cid": 56977, "name": "Compound_56977", "mw": 309.33 }, { "smiles": "CCCC1=NN=C(S1)NC(=O)CC(C(=O)O)S(=O)(=O)O", "cid": 56979, "name": "Compound_56979", "mw": 323.35 }, { "smiles": "CC(C)C1=NN=C(S1)NC(=O)CC(C(=O)O)S(=O)(=O)O", "cid": 56981, "name": "Compound_56981", "mw": 323.35 }, { "smiles": "CCCCC1=NN=C(S1)NC(=O)CC(C(=O)O)S(=O)(=O)O", "cid": 56983, "name": "Compound_56983", "mw": 337.38 }, { "smiles": "CCCC1=NN=C(S1)NC(=O)CC(C(=O)OC)S(=O)(=O)O", "cid": 56985, "name": "Compound_56985", "mw": 337.38 }, { "smiles": "CCCCC1=NN=C(S1)NC(=O)CC(C(=O)OC)S(=O)(=O)O", "cid": 56987, "name": "Compound_56987", "mw": 351.41 }, { "smiles": "CC(C)C1=NN=C(S1)NC(=O)CC(C(=O)NC)S(=O)(=O)O", "cid": 56989, "name": "Compound_56989", "mw": 336.4 }, { "smiles": "CC(C)CC1=NN=C(S1)NC(=O)CC(C(=O)NC)S(=O)(=O)O", "cid": 56991, "name": "Compound_56991", "mw": 350.42 }, { "smiles": "CC(C)(C)C1CCC2(CC1)CC[NH+](CC2)CCC[NH+](C)C.[Cl-].[Cl-]", "cid": 56992, "name": "Compound_56992", "mw": 367.45 }, { "smiles": "CC(C)(C)C1CCC2(CC1)CCN(CC2)CCCN(C)C", "cid": 56993, "name": "Compound_56993", "mw": 294.53 }, { "smiles": "C1=CC=C(C=C1)C2C3=CC=CC=C3C(C(=O)O2)Br", "cid": 56994, "name": "Compound_56994", "mw": 303.15 }, { "smiles": "CC1C2=CC=CC=C2C(O1)CN(C)C", "cid": 56995, "name": "Compound_56995", "mw": 191.27 }, { "smiles": "CN1C2=C(N=C1NCCCOC)N(C(=O)N(C2=O)C)C", "cid": 56998, "name": "Compound_56998", "mw": 281.32 }, { "smiles": "CC1C2=CC=CC=C2C(C(=O)O1)Br", "cid": 56999, "name": "Compound_56999", "mw": 241.08 }, { "smiles": "CCN1CC(N(C1=O)CC2=CC=CC=C2)C3=CC=CC=C3", "cid": 57000, "name": "Compound_57000", "mw": 280.37 }, { "smiles": "CC(C)N1CC(N(C1=O)CC2=CC=CC=C2)C3=CC=CC=C3", "cid": 57001, "name": "Compound_57001", "mw": 294.4 }, { "smiles": "CN1CCCC(C1)OC(=O)C2(C3=CC=CC=C3CCC4=CC=CC=C42)O", "cid": 57002, "name": "Compound_57002", "mw": 351.45 }, { "smiles": "CCCN(CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)C(C)CC2=CC(=C(C=C2)O)O", "cid": 57003, "name": "Compound_57003", "mw": 475.58 }, { "smiles": "C(CC(C(F)F)(C(=O)O)N)CN.Cl", "cid": 57004, "name": "Compound_57004", "mw": 218.63 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 57005, "name": "Compound_57005", "mw": 330.86 }, { "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OCCN(CC)CC", "cid": 57006, "name": "Compound_57006", "mw": 294.4 }, { "smiles": "CCC[C@@]1(CCC2C1(CCC3C2CCC4=C3CCC(=O)C4)C)O", "cid": 57007, "name": "Compound_57007", "mw": 316.49 }, { "smiles": "CCC(C1=CC=CC=C1)(C(=O)NCCN2CCCCCC2)C(=O)OCC", "cid": 57008, "name": "Compound_57008", "mw": 360.5 }, { "smiles": "CCC(C1=CC=CC=C1)(C(=O)NCCCN2CCCCC2)C(=O)OCC", "cid": 57009, "name": "Compound_57009", "mw": 360.5 }, { "smiles": "C1CC[NH+](C1)CC(C2=CC=CC=C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Cl-]", "cid": 57010, "name": "Compound_57010", "mw": 437.97 }, { "smiles": "C1CCN(C1)CC(C2=CC=CC=C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", "cid": 57011, "name": "Compound_57011", "mw": 401.51 }, { "smiles": "C1COCC[NH+]1CC(C2=CC=CC=C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Cl-]", "cid": 57012, "name": "Compound_57012", "mw": 453.97 }, { "smiles": "C1COCCN1CC(C2=CC=CC=C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", "cid": 57013, "name": "Compound_57013", "mw": 417.51 }, { "smiles": "CC[NH+](CC)C(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 57014, "name": "Compound_57014", "mw": 423.98 }, { "smiles": "CCN(CC)C(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3", "cid": 57015, "name": "Compound_57015", "mw": 387.52 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC=CC=C1C2(CC(OC2=O)C)CC=C", "cid": 57016, "name": "Compound_57016", "mw": 359.47 }, { "smiles": "CCCCNC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)O", "cid": 57017, "name": "Compound_57017", "mw": 442.67 }, { "smiles": "CCC(C)NC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)O", "cid": 57018, "name": "Compound_57018", "mw": 442.67 }, { "smiles": "CCCCNC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C[C@@H](CC[C@]45C)O)C)O.O.O", "cid": 57019, "name": "Compound_57019", "mw": 480.72 }, { "smiles": "CCCCNC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C[C@@H](CC[C@]45C)O)C)O", "cid": 57020, "name": "Compound_57020", "mw": 444.69 }, { "smiles": "C[NH+](C)CCOC(C1=CC=C(C=C1)F)C2=CC=C(C=C2)F.[Cl-]", "cid": 57021, "name": "Compound_57021", "mw": 327.8 }, { "smiles": "CN(C)CCOC(C1=CC=C(C=C1)F)C2=CC=C(C=C2)F", "cid": 57022, "name": "Compound_57022", "mw": 291.34 }, { "smiles": "C[NH+](C)CCOC(C1=CC=C(C=C1)F)C2=CC=C(C=C2)Br.[Cl-]", "cid": 57023, "name": "Compound_57023", "mw": 388.71 }, { "smiles": "CN(C)CCOC(C1=CC=C(C=C1)F)C2=CC=C(C=C2)Br", "cid": 57024, "name": "Compound_57024", "mw": 352.25 }, { "smiles": "CC(=O)O[C@@H]1[C@@H](SC2=C(C=CC(=C2)Cl)N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.C(=CC(=O)O)C(=O)O", "cid": 57025, "name": "Compound_57025", "mw": 565.04 }, { "smiles": "CC(=O)O[C@@H]1[C@@H](SC2=C(C=CC(=C2)Cl)N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC", "cid": 57026, "name": "Compound_57026", "mw": 448.97 }, { "smiles": "C1=CC=C(C=C1)NC(=O)CCCNNC(=O)C(=O)NN", "cid": 57027, "name": "Compound_57027", "mw": 279.3 }, { "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)N)O)C", "cid": 57028, "name": "Compound_57028", "mw": 386.56 }, { "smiles": "CC1=C(C2=C(C=CC(=C2)F)N=C1C3=CC=C(C=C3)C4=CC=CC=C4F)C(=O)O", "cid": 57030, "name": "Compound_57030", "mw": 375.37 }, { "smiles": "CCCCNC1CCC2=C(C1)N=CN2CC", "cid": 57032, "name": "Compound_57032", "mw": 221.35 }, { "smiles": "C1CC2=C(CC1NC3=CC=CC=C3)NC=N2", "cid": 57033, "name": "Compound_57033", "mw": 213.28 }, { "smiles": "CCN1C=NC2=C1CCC(C2)N(C)C3CCCC3", "cid": 57035, "name": "Compound_57035", "mw": 247.39 }, { "smiles": "CCN1C=NC2=C1CCC(C2)NC3CCCC3", "cid": 57037, "name": "Compound_57037", "mw": 233.36 }, { "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC)O)C", "cid": 57038, "name": "Compound_57038", "mw": 414.57 }, { "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)N(C)C6=CC=CC=C6)O)C", "cid": 57039, "name": "Compound_57039", "mw": 476.69 }, { "smiles": "CC1=CC=C(C=C1)NC2=NC(=CS2)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)C)O", "cid": 57040, "name": "Compound_57040", "mw": 476.69 }, { "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC6=CC=C(C=C6)OC)O)C", "cid": 57041, "name": "Compound_57041", "mw": 492.69 }, { "smiles": "C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC6CCCCC6)O)C)O.O", "cid": 57042, "name": "Compound_57042", "mw": 488.74 }, { "smiles": "C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC6CCCCC6)O)C)O", "cid": 57043, "name": "Compound_57043", "mw": 470.72 }, { "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC6CCCCC6)O)C", "cid": 57044, "name": "Compound_57044", "mw": 468.71 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4=CSC(=N4)NC5=CC=CC=C5)CCC6=CC(=O)CC[C@]36C", "cid": 57045, "name": "Compound_57045", "mw": 446.66 }, { "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC6=CC=CC=C6)O)C", "cid": 57046, "name": "Compound_57046", "mw": 462.66 }, { "smiles": "CC1=CC=CN2C1=NC3=C(C(=CN=C32)N)C", "cid": 57047, "name": "Compound_57047", "mw": 212.26 }, { "smiles": "CCCOC1=C(C=CC(=C1)C)C(C)C", "cid": 57048, "name": "Compound_57048", "mw": 192.3 }, { "smiles": "CC1=CC(=C(C=C1)C(C)C)OC(C)C", "cid": 57049, "name": "Compound_57049", "mw": 192.3 }, { "smiles": "CC1=CC(=O)C=C2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C)C", "cid": 57050, "name": "Compound_57050", "mw": 298.43 }, { "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)N(C)C6=CC=CC=C6)O)C", "cid": 57051, "name": "Compound_57051", "mw": 490.67 }, { "smiles": "CCC[N+](CCC)(CCC)CCO.[Cl-]", "cid": 57052, "name": "Compound_57052", "mw": 223.79 }, { "smiles": "CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)O)N(CC(=O)O)CC(=O)O", "cid": 57054, "name": "Compound_57054", "mw": 641.54 }, { "smiles": "CC1=C(OC2=C1C=C(C=C2)OC)[N+](=O)[O-]", "cid": 57055, "name": "Compound_57055", "mw": 207.18 }, { "smiles": "CC12C[C@@H](C3=C4CCC(=O)C=C4CCC3C1CCC2(CCCO)O)C5=CC=C(C=C5)N(C)C", "cid": 57056, "name": "Compound_57056", "mw": 449.64 }, { "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC)O)C", "cid": 57057, "name": "Compound_57057", "mw": 400.59 }, { "smiles": "CC(=O)OC1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=NCCO)C)C", "cid": 57058, "name": "Compound_57058", "mw": 373.54 }, { 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"Compound_57109", "mw": 498.57 }, { "smiles": "CC[NH+](CC)C(COCC)COC1=C2C(=C(C3=C1OC=CC3=O)O)C=C(O2)C.[Cl-]", "cid": 57110, "name": "Compound_57110", "mw": 425.91 }, { "smiles": "CCN(CC)C(COCC)COC1=C2C(=C(C3=C1OC=CC3=O)O)C=C(O2)C", "cid": 57111, "name": "Compound_57111", "mw": 389.45 }, { "smiles": "CC(C)(C)C1=CC=C(C=C1)CCC(COC2=CC=C(C=C2)C(=O)O)O", "cid": 57112, "name": "Compound_57112", "mw": 342.44 }, { "smiles": "CCNC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C[C@H](CC[C@]45C)O)C)O", "cid": 57113, "name": "Compound_57113", "mw": 416.63 }, { "smiles": "CCCNC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C[C@H](CC[C@]45C)O)C)O", "cid": 57114, "name": "Compound_57114", "mw": 430.66 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)NCCBr", "cid": 57115, "name": "Compound_57115", "mw": 278.15 }, { "smiles": "CC(C1=CNC2=C1C=C(C=C2)OC)C(C)[NH3+].[Cl-]", "cid": 57116, "name": "Compound_57116", "mw": 254.76 }, { "smiles": "CC(C1=CNC2=C1C=C(C=C2)OC)C(C)N", "cid": 57117, "name": "Compound_57117", "mw": 218.3 }, { "smiles": "CC(CC1=CC=CC=C1)NNC(=O)C(=O)NN", "cid": 57118, "name": "Compound_57118", "mw": 236.27 }, { "smiles": "CC(C)NC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C[C@H](CC[C@]45C)O)C)O", "cid": 57119, "name": "Compound_57119", "mw": 430.66 }, { "smiles": "CC1(CC2=C(C(=O)C1)C3=C(C(=N2)C(F)(F)F)[NH2+]C4=CC=CC=C43)C.[Cl-]", "cid": 57120, "name": "Compound_57120", "mw": 368.79 }, { "smiles": "CCC1=NC2=C(C(=O)CC(C2)(C)C)C3=C1[NH2+]C4=CC=CC=C43.[Cl-]", "cid": 57122, "name": "Compound_57122", "mw": 328.84 }, { "smiles": "CC1=CC(=NO1)C(=O)N[NH2+]CC2=CC=C(C=C2)OC.[Cl-]", "cid": 57124, "name": "Compound_57124", "mw": 297.74 }, { "smiles": "CC1=CC(=NO1)C(=O)NNCC2=CC=C(C=C2)OC", "cid": 57125, "name": "Compound_57125", "mw": 261.28 }, { "smiles": "CN(C)CCCOC1=C(C=C(C=C1Cl)[NH3+])OC.[Cl-]", "cid": 57126, "name": "Compound_57126", "mw": 295.21 }, { "smiles": "CN(C)CCCOC1=C(C=C(C=C1Cl)N)OC", "cid": 57127, "name": "Compound_57127", "mw": 258.75 }, { "smiles": "CC1=CC(=NO1)C(=O)N[NH2+]CCC2=CC=CC=C2.[Cl-]", "cid": 57128, "name": "Compound_57128", "mw": 281.74 }, { "smiles": "CC1=CC(=NO1)C(=O)NNCCC2=CC=CC=C2", "cid": 57129, "name": "Compound_57129", "mw": 245.28 }, { "smiles": "CC[NH+](CC)CC1=NC(=NO1)C2=CC=CC=C2.[Cl-]", "cid": 57130, "name": "Compound_57130", "mw": 267.76 }, { "smiles": "CCN(CC)CC1=NC(=NO1)C2=CC=CC=C2", "cid": 57131, "name": "Compound_57131", "mw": 231.3 }, { "smiles": "CC1=C2C(=C3C(CC(CC3=N1)(C)C)[NH3+])C4=CC=CC=C4[NH2+]2.[Cl-].[Cl-]", "cid": 57132, "name": "Compound_57132", "mw": 352.31 }, { "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=C(C=C3)[C@H]([C@@H](C=C4)O)O", "cid": 57136, "name": "Compound_57136", "mw": 276.33 }, { "smiles": "CC1=CC2=C(C=C[C@H]([C@@H]2O)O)C3=C1C4=CC=CC=C4C=C3", "cid": 57137, "name": "Compound_57137", "mw": 276.33 }, { "smiles": "CC12CCC3C(C1CCC2O)CCC4=C3CCC(C4)O", "cid": 57138, "name": "Compound_57138", "mw": 276.42 }, { "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=C(C=C3)[C@@H]([C@H]([C@@H]5[C@H]4O5)O)O", "cid": 57139, "name": "Compound_57139", "mw": 292.33 }, { "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=C(C=C3)[C@@H]([C@H]([C@H]5[C@@H]4O5)O)O", "cid": 57140, "name": "Compound_57140", "mw": 292.33 }, { "smiles": "CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC=C(C=C2)S(=O)C", "cid": 57141, "name": "Compound_57141", "mw": 296.35 }, { "smiles": "CCC(CC)NNC(=O)C(=O)NNC(CC)CC", "cid": 57143, "name": "Compound_57143", "mw": 258.37 }, { "smiles": "C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)CO)C=O", "cid": 57144, "name": "Compound_57144", "mw": 234.34 }, { "smiles": "C[C@]12C[C@]1(C(=C[C@]3([C@@H]2CC(C3)(C)C)O)C=O)C=O", "cid": 57145, "name": "Compound_57145", "mw": 248.32 }, { "smiles": "C[C@H]1C=C(C(=C[C@]2([C@@H]1CC(C2)(C)C)O)C=O)C=O", "cid": 57146, "name": "Compound_57146", "mw": 248.32 }, { "smiles": "CC1=NC(=O)[C@](C2N1CCCC2)(CCN(C(C)C)C(C)C)C3=CC=CC=C3", "cid": 57147, "name": "Compound_57147", "mw": 369.55 }, { "smiles": "C1=CC=C(C(=O)C=C1)NNC2=CC=C(C=CC2=O)N=O", "cid": 57148, "name": "Compound_57148", "mw": 269.26 }, { "smiles": "CC[O-].CC1=CC=C(C=C1)NC2=[NH+]C(=CS2)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=C[C@H](CC[C@]56C)O)C)O", "cid": 57149, "name": "Compound_57149", "mw": 524.77 }, { "smiles": "CC1=CC=C(C=C1)NC2=NC(=CS2)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=C[C@H](CC[C@]56C)O)C)O", "cid": 57150, "name": "Compound_57150", "mw": 478.7 }, { "smiles": "CCC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)C", "cid": 57151, "name": "Compound_57151", "mw": 244.34 }, { "smiles": "C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC6=CC=CC=C6)O)C)O", "cid": 57152, "name": "Compound_57152", "mw": 464.68 }, { "smiles": "COC1CCN(CC1)CCCN2C3=CC=CC=C3C4=CC=CC=C42", "cid": 57153, "name": "Compound_57153", "mw": 322.45 }, { "smiles": "CCCCCCC(=NNC(=O)C1=CC=NC=C1)C2=CC=CS2", "cid": 57154, "name": "Compound_57154", "mw": 315.44 }, { "smiles": "CCCCCCC(=NNC(=O)C1=CN=CC=C1)C2=CC=CS2", "cid": 57155, "name": "Compound_57155", "mw": 315.44 }, { "smiles": "CCOC(=O)C1=CC=CC=C1N(C(C)C(=O)N(C)C)C(=O)C", "cid": 57156, "name": "Compound_57156", "mw": 306.36 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)N(C(C)C(=O)N(C)C)C(=O)C", "cid": 57157, "name": "Compound_57157", "mw": 306.36 }, { "smiles": "CCCC1=CC(=CC(=C1O)CCC)C[NH+](C)C.[Cl-]", "cid": 57158, "name": "Compound_57158", "mw": 271.83 }, { "smiles": "CCCC1=CC(=CC(=C1O)CCC)CN(C)C", "cid": 57159, "name": "Compound_57159", "mw": 235.37 }, { "smiles": "CCN(CC)CCCOCC(C1=CC=CC=C1)O", "cid": 57160, "name": "Compound_57160", "mw": 251.37 }, { "smiles": "CCC1=C(C(=CC=C1)C(C)C)NC(=O)C2=CC=C(C=C2)N", "cid": 57161, "name": "Compound_57161", "mw": 282.39 }, { "smiles": "CCCCOC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC", "cid": 57162, "name": "Compound_57162", "mw": 473.59 }, { "smiles": "COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)NC(=O)OC=C)OC)OC", "cid": 57163, "name": "Compound_57163", "mw": 443.52 }, { "smiles": "C(C(=C(C(=O)O)Cl)C(Cl)Cl)(Cl)Cl", "cid": 57164, "name": "Compound_57164", "mw": 272.34 }, { "smiles": "COC1C(=C(C(=O)O1)Cl)C(Cl)Cl", "cid": 57165, "name": "Compound_57165", "mw": 231.46 }, { "smiles": "CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)OC(C)C6=C(C7=CC8=C(C(=C(N8)C=C9C(=C(C(=N9)C=C1C(=C(C(=N1)C=C6N7)C)CCC(=O)O)CCC(=O)O)C)C)C(C)O)C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O", "cid": 57166, "name": "Compound_57166", "mw": 1179.38 }, { "smiles": "CC1=CC=CC=C1NC2=NC(=CS2)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=C[C@H](CC[C@]56C)O)C)O", "cid": 57168, "name": "Compound_57168", "mw": 478.7 }, { "smiles": "C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC6=CC(=CC=C6)Cl)O)C)O", "cid": 57169, "name": "Compound_57169", "mw": 499.12 }, { "smiles": "C1CC[NH+](CC1)C(COC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", "cid": 57170, "name": "Compound_57170", "mw": 436.0 }, { "smiles": "C1CCN(CC1)C(COC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4", "cid": 57171, "name": "Compound_57171", "mw": 399.53 }, { "smiles": "C1CC[NH+](CC1)CC(C2=CC=CC=C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Cl-]", "cid": 57172, "name": "Compound_57172", "mw": 451.99 }, { "smiles": "C1CCN(CC1)CC(C2=CC=CC=C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", "cid": 57173, "name": "Compound_57173", "mw": 415.53 }, { "smiles": "CC(C(CBr)Br)Cl", "cid": 57174, "name": "Compound_57174", "mw": 250.36 }, { "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=C(C=C3)[C@@H]([C@@H]([C@H]5[C@@H]4O5)O)O", "cid": 57175, "name": "Compound_57175", "mw": 292.33 }, { "smiles": "CC1=CC2=C([C@@H]3[C@@H](O3)[C@@H]([C@H]2O)O)C4=C1C5=CC=CC=C5C=C4", "cid": 57176, "name": "Compound_57176", "mw": 292.33 }, { "smiles": "CC(C)NNC(=O)C(=O)NNC(C)CC1=CC=CC=C1", "cid": 57177, "name": "Compound_57177", "mw": 278.36 }, { "smiles": "CC1=C(C=C(C=C1)CCNN)C", "cid": 57179, "name": "Compound_57179", "mw": 164.25 }, { "smiles": "CC1=C(C=C(C=C1)COC(C)[N+](C)(C)C)C.[I-]", "cid": 57180, "name": "Compound_57180", "mw": 349.26 }, { "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCCOC(=O)C1=CC(=C(C(=C1)OC(=O)C)OC(=O)C)OC(=O)C", "cid": 57182, "name": "Compound_57182", "mw": 606.75 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 57183, "name": "Compound_57183", "mw": 450.44 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 57184, "name": "Compound_57184", "mw": 478.49 }, { "smiles": "CCCCCCCCCCOCCC(C)O", "cid": 57185, "name": "Compound_57185", "mw": 230.39 }, { "smiles": "CCCCCCCCCCOCCCCO", "cid": 57186, "name": "Compound_57186", "mw": 230.39 }, { "smiles": "CCOC1=CC=CC=C1N(CC(=O)N(C)C)C(=O)C", "cid": 57188, "name": "Compound_57188", "mw": 264.32 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)NC(=O)C(C)[NH+](C)C.[Cl-]", "cid": 57189, "name": "Compound_57189", "mw": 300.79 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)NC(=O)C(C)N(C)C", "cid": 57190, "name": "Compound_57190", "mw": 264.32 }, { "smiles": "C1CC2CC(CC(C1)N2CC3=CC=CC=C3)OC4=CC=CC=C4", "cid": 57191, "name": "Compound_57191", "mw": 307.44 }, { "smiles": "CC1=C(C=C(C=C1)C(C)C)OCC(=O)N(C)OC", "cid": 57192, "name": "Compound_57192", "mw": 251.33 }, { "smiles": "CC1=CC(=C(C=C1)C(C)C)OCC(=O)N(C)OC", "cid": 57193, "name": "Compound_57193", "mw": 251.33 }, { "smiles": "CCN(CCC[N+](C)(C)C)CCC[N+](C)(C)C.[I-].[I-]", "cid": 57194, "name": "Compound_57194", "mw": 499.26 }, { "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CNC4=O)C=C2", "cid": 57196, "name": "Compound_57196", "mw": 219.24 }, { "smiles": "COC1=CC=CC=C1C=C2C(=O)N(C(=O)N2)C3=CC(=CC=C3)Cl", "cid": 57203, "name": "Compound_57203", "mw": 328.75 }, { "smiles": "COC1=CC=C(C=C1)C=C2C(=O)N(C(=O)N2)C3=CC(=CC=C3)Cl", "cid": 57209, "name": "Compound_57209", "mw": 328.75 }, { "smiles": "CC(=O)SCC[NH2+]C(=O)CN.[Br-]", "cid": 57211, "name": "Compound_57211", "mw": 257.15 }, { "smiles": "CC(=O)SCCNC(=O)CN", "cid": 57212, "name": "Compound_57212", "mw": 176.24 }, { "smiles": "CC(=O)NCCSC(=O)C[NH3+].C(=O)(C(F)(F)F)[O-]", "cid": 57213, "name": "Compound_57213", "mw": 290.26 }, { "smiles": "CC(=O)NCCSC(=O)CN", "cid": 57214, "name": "Compound_57214", "mw": 176.24 }, { "smiles": "CC(C(=O)NCCSC(=O)C)[NH3+].[Br-]", "cid": 57215, "name": "Compound_57215", "mw": 271.18 }, { "smiles": "CC(C(=O)NCCSC(=O)C)N", "cid": 57216, "name": "Compound_57216", "mw": 190.27 }, { "smiles": "CC(=O)SCC[NH2+]C(=O)CCCN.[Br-]", "cid": 57217, "name": "Compound_57217", "mw": 285.21 }, { "smiles": "CC(=O)SCCNC(=O)CCCN", "cid": 57218, "name": "Compound_57218", "mw": 204.29 }, { "smiles": "CC(=O)SCC[NH2+]C(=O)CN.C(=O)(C(F)(F)F)[O-]", "cid": 57219, "name": "Compound_57219", "mw": 290.26 }, { "smiles": "C(CSC(=O)C(Cl)Cl)NC(=O)C[NH3+].C(=O)(C(F)(F)F)[O-]", "cid": 57220, "name": "Compound_57220", "mw": 359.15 }, { "smiles": "C(CSC(=O)C(Cl)Cl)NC(=O)CN", "cid": 57221, "name": "Compound_57221", "mw": 245.13 }, { "smiles": "C(CSSCCNC(=O)C[NH3+])NC(=O)C[NH3+].[Br-].[Br-]", "cid": 57222, "name": "Compound_57222", "mw": 428.22 }, { "smiles": "C(CSSCCNC(=O)CN)NC(=O)CN", "cid": 57223, "name": "Compound_57223", "mw": 266.39 }, { "smiles": "C(CSSCCNC(=O)C[NH3+])NC(=O)C[NH3+].C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]", "cid": 57224, "name": "Compound_57224", "mw": 494.44 }, { "smiles": "CC(C(=O)NCCSC(=O)C)[NH3+].C(=O)(C(F)(F)F)[O-]", "cid": 57225, "name": "Compound_57225", "mw": 304.29 }, { "smiles": "CC[N+](C)(CC)CCNC(=O)C1=CC=C(C=C1)N.[Br-]", "cid": 57226, "name": "Compound_57226", "mw": 330.27 }, { "smiles": "CCCCCCCCOC1=C(C=C(C=C1)NC(=O)C[NH+](CC)CC)CNC(=O)C[NH+](CC)CC.[Cl-].[Cl-]", "cid": 57228, "name": "Compound_57228", "mw": 549.63 }, { "smiles": "CCCCCCCCOC1=C(C=C(C=C1)NC(=O)CN(CC)CC)CNC(=O)CN(CC)CC", "cid": 57229, "name": "Compound_57229", "mw": 476.71 }, { "smiles": "CCN(C1=CC=CC=C1)C2=NC(=CS2)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=C[C@H](CC[C@]56C)O)C)O", "cid": 57230, "name": "Compound_57230", "mw": 492.73 }, { "smiles": "C1CC([NH2+]C1)CCCC2=NN=C(O2)C3=CC=C(C=C3)Cl.[Cl-]", "cid": 57231, "name": "Compound_57231", "mw": 328.24 }, { "smiles": "C1CC(NC1)CCCC2=NN=C(O2)C3=CC=C(C=C3)Cl", "cid": 57232, "name": "Compound_57232", "mw": 291.78 }, { "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)C(O)S(=O)(=O)O", "cid": 57234, "name": "Compound_57234", "mw": 308.31 }, { "smiles": "CCCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCOCC4", "cid": 57235, "name": "Compound_57235", "mw": 396.56 }, { "smiles": "CCCCC(C1=CC=CC=C1)OC(=O)C=CC(=O)O", "cid": 57236, "name": "Compound_57236", "mw": 262.3 }, { "smiles": "CC1=CC=CC=C1NC2=NC(=CS2)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)C)O", "cid": 57237, "name": "Compound_57237", "mw": 476.69 }, { "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)C(=O)OCC.[Cl-]", "cid": 57238, "name": "Compound_57238", "mw": 314.81 }, { "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)C(=O)OCC", "cid": 57239, "name": "Compound_57239", "mw": 278.35 }, { "smiles": "CCOC1=CC=C(C=C1)N(C(C)C(=O)N(C)C)C(=O)C", "cid": 57240, "name": "Compound_57240", "mw": 278.35 }, { "smiles": "C1CC2=C(C=CC(=C2)C(=C(C#N)C#N)C#N)NC1", "cid": 57241, "name": "Compound_57241", "mw": 234.26 }, { "smiles": "CCCN1CCC[C@H]2[C@H]1CC3=CN=C(N=C3C2)N", "cid": 57242, "name": "Compound_57242", "mw": 246.36 }, { "smiles": "CC(=O)N(CC1CCC[NH+](C1)C)C2=CC=CC=C2.[I-]", "cid": 57243, "name": "Compound_57243", "mw": 374.27 }, { "smiles": "CC(=O)N(CC1CCCN(C1)C)C2=CC=CC=C2", "cid": 57244, "name": "Compound_57244", "mw": 246.35 }, { "smiles": "C1CC(=NC1)NC#N", "cid": 57245, "name": "Compound_57245", "mw": 109.13 }, { "smiles": "C1CCN=C(C1)NC#N", "cid": 57246, "name": "Compound_57246", "mw": 123.16 }, { "smiles": "C1CCC(=NCC1)NC#N", "cid": 57247, "name": "Compound_57247", "mw": 137.19 }, { "smiles": "CN(C)C=C1CCCN=C1NC#N", "cid": 57249, "name": "Compound_57249", "mw": 178.24 }, { "smiles": "CCC1=C(C(=CC=C1)CC)NC(=O)C[NH+](CC)CC.[Cl-]", "cid": 57251, "name": "Compound_57251", "mw": 298.86 }, { "smiles": "CCC1=C(C(=CC=C1)CC)NC(=O)CN(CC)CC", "cid": 57252, "name": "Compound_57252", "mw": 262.4 }, { "smiles": "C1=CC=C2C(=C1)C=C3[C@H]([C@@H](C=CC3=C2[N+](=O)[O-])O)O", "cid": 57253, "name": "Compound_57253", "mw": 257.24 }, { "smiles": "CC1(C2CCC1(C(=O)C2N(C)CC(=O)N(C)C)C)C.Cl", "cid": 57254, "name": "Compound_57254", "mw": 302.85 }, { "smiles": "CC1(C2CCC1(C(=O)C2N(C)CC(=O)N(C)C)C)C", "cid": 57255, "name": "Compound_57255", "mw": 266.38 }, { "smiles": "COC1=C(C=C(C(=C1Cl)Cl)OC2=C(C=C(C=C2Cl)Cl)Cl)Cl", "cid": 57256, "name": "Compound_57256", "mw": 406.91 }, { "smiles": "COC1=C(C(=C(C=C1OC2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "cid": 57257, "name": "Compound_57257", "mw": 406.91 }, { "smiles": "COC1=C(C=C(C(=C1Cl)Cl)OC2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl", "cid": 57258, "name": "Compound_57258", "mw": 441.35 }, { "smiles": "CCC1=CC(=CC=C1)NC(=O)CCCN(CC)CC", "cid": 57259, "name": "Compound_57259", "mw": 262.4 }, { "smiles": "CC[NH+](CC)C(C)C(=O)NC1=CC=C(C=C1)C(=O)OCC.[Cl-]", "cid": 57260, "name": "Compound_57260", "mw": 328.84 }, { "smiles": "CCN(CC)C(C)C(=O)NC1=CC=C(C=C1)C(=O)OCC", "cid": 57261, "name": "Compound_57261", "mw": 292.38 }, { "smiles": "CCCC[NH2+]C(C)C(=O)NC1=CC=C(C=C1)C(=O)OCC.[Cl-]", "cid": 57262, "name": "Compound_57262", "mw": 328.84 }, { "smiles": "CCN(CC)C(=O)CN(C1=CC=C(C=C1)OCC)C(=O)C", "cid": 57263, "name": "Compound_57263", "mw": 292.38 }, { "smiles": "CC[NH+](CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C(Cl)Cl.[Cl-]", "cid": 57264, "name": "Compound_57264", "mw": 382.72 }, { "smiles": "CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C(Cl)Cl", "cid": 57265, "name": "Compound_57265", "mw": 346.26 }, { "smiles": "CCC1=CC(=C(C(=C1O)C(=O)NC[C@@H]2CCC[NH+]2CC)OC)Cl.[Cl-]", "cid": 57266, "name": "Compound_57266", "mw": 377.31 }, { "smiles": "CCC1=CC(=C(C(=C1O)C(=O)NC[C@@H]2CCCN2CC)OC)Cl", "cid": 57267, "name": "Compound_57267", "mw": 340.85 }, { "smiles": "CC[NH+](CC)CCOC(=O)NCCC1=CC=CC=C1.[Cl-]", "cid": 57268, "name": "Compound_57268", "mw": 300.83 }, { "smiles": "CCN(CC)CCOC(=O)NCCC1=CC=CC=C1", "cid": 57269, "name": "Compound_57269", "mw": 264.37 }, { "smiles": "CC[NH+](CC)CCOC1=C(C=C(C=C1Br)NC(=O)C)OCC.[Cl-]", "cid": 57270, "name": "Compound_57270", "mw": 409.75 }, { "smiles": "CCN(CC)CCOC1=C(C=C(C=C1Br)NC(=O)C)OCC", "cid": 57271, "name": "Compound_57271", "mw": 373.29 }, { "smiles": "CCCCCCCCCC(=O)NS(=O)(=O)C1=C2C=CC=NC2=C(C=C1)OCC", "cid": 57272, "name": "Compound_57272", "mw": 406.55 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2N=O)CC#N", "cid": 57273, "name": "Compound_57273", "mw": 185.19 }, { "smiles": "CC1=C(C=C(C=C1)Cl)NC(C2=CC=CC=C2)C(=O)NCCN(C)C", "cid": 57275, "name": "Compound_57275", "mw": 345.87 }, { "smiles": "CC[NH+](CC)CCN(CC1=CC=CC=N1)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 57276, "name": "Compound_57276", "mw": 438.02 }, { "smiles": "CCN(CC)CCN(CC1=CC=CC=N1)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 57277, "name": "Compound_57277", "mw": 401.55 }, { "smiles": "CC[NH+](CC)CCN(CC1=CN=CC=C1)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 57278, "name": "Compound_57278", "mw": 438.02 }, { "smiles": "CCN(CC)CCN(CC1=CN=CC=C1)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 57279, "name": "Compound_57279", "mw": 401.55 }, { "smiles": "CC[NH+](CC)CCN(CC1=CC=NC=C1)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", "cid": 57280, "name": "Compound_57280", "mw": 438.02 }, { "smiles": "CCN(CC)CCN(CC1=CC=NC=C1)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 57281, "name": "Compound_57281", "mw": 401.55 }, { "smiles": "CC[NH+](CC)CC(=O)N(C)CCCC1=CC=CC=C1.[Cl-]", "cid": 57282, "name": "Compound_57282", "mw": 298.86 }, { "smiles": "CCN(CC)CC(=O)N(C)CCCC1=CC=CC=C1", "cid": 57283, "name": "Compound_57283", "mw": 262.4 }, { "smiles": "CC[NH+](CC)CC(=O)N(C)CCOC1=CC=C(C=C1)C.[Cl-]", "cid": 57284, "name": "Compound_57284", "mw": 314.86 }, { "smiles": "CCN(CC)CC(=O)N(C)CCOC1=CC=C(C=C1)C", "cid": 57285, "name": "Compound_57285", "mw": 278.4 }, { "smiles": "CC[NH+](CC)CC(=O)N(C)C(C)COC1=CC=CC=C1C.[Cl-]", "cid": 57286, "name": "Compound_57286", "mw": 328.88 }, { "smiles": "CCN(CC)CC(=O)N(C)C(C)COC1=CC=CC=C1C", "cid": 57287, "name": "Compound_57287", "mw": 292.42 }, { "smiles": "CC[NH+](CC)CC(=O)N(C)C(C)COC1=C(C=C(C=C1)C)C.[Cl-]", "cid": 57288, "name": "Compound_57288", "mw": 342.91 }, { "smiles": "CCN(CC)CC(=O)N(C)C(C)COC1=C(C=C(C=C1)C)C", "cid": 57289, "name": "Compound_57289", "mw": 306.45 }, { "smiles": "CC[NH+](CC)CC(=O)NC(C)COC1=CC=CC=C1.[Cl-]", "cid": 57290, "name": "Compound_57290", "mw": 300.83 }, { "smiles": "CCN(CC)CC(=O)NC(C)COC1=CC=CC=C1", "cid": 57291, "name": "Compound_57291", "mw": 264.37 }, { "smiles": "CC(C)N(CC(=O)NC1CC2CCC1C2)C(C)C.Cl", "cid": 57292, "name": "Compound_57292", "mw": 288.86 }, { "smiles": "CC(C)N(CC(=O)NC1CC2CCC1C2)C(C)C", "cid": 57293, "name": "Compound_57293", "mw": 252.4 }, { "smiles": "CC1=C(C(=O)N(C(=O)N1C)C2CCCCC2)[NH2+]C(=O)CN(C)C.[Br-]", "cid": 57294, "name": "Compound_57294", "mw": 403.32 }, { "smiles": "CC1=C(C(=O)N(C(=O)N1C)C2CCCCC2)NC(=O)CN(C)C", "cid": 57295, "name": "Compound_57295", "mw": 322.41 }, { "smiles": "CC1=C(C(=O)N(C(=O)N1C)C)NC(=O)CN(C)C", "cid": 57296, "name": "Compound_57296", "mw": 254.29 }, { "smiles": "CN(C)CC(=O)N[C@@H]1CC2CCC1C2.Cl", "cid": 57297, "name": "Compound_57297", "mw": 232.75 }, { "smiles": "CN(C)CC(=O)N[C@@H]1CC2CCC1C2", "cid": 57298, "name": "Compound_57298", "mw": 196.29 }, { "smiles": "CC12C[C@@H](C3=C4CCC(=O)C=C4CCC3C1CC[C@]2(C=CCO)O)C5=CC=C(C=C5)N(C)C", "cid": 57299, "name": "Compound_57299", "mw": 447.62 }, { "smiles": "CCC(=C(C1=CC=C(C=C1)OCCN(C)C)C2=CC(=CC=C2)O)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", "cid": 57300, "name": "Compound_57300", "mw": 579.65 }, { "smiles": "C1C[N+](OC1)(CCCCCC[N+]2(CCCO2)CCCl)CCCl.[I-].[I-]", "cid": 57301, "name": "Compound_57301", "mw": 609.16 }, { "smiles": "COC1=CC=CC=C1NC(=O)OCC(C[NH+]2CCCCC2)O.[Cl-]", "cid": 57303, "name": "Compound_57303", "mw": 344.84 }, { "smiles": "COC1=CC=CC=C1NC(=O)OCC(CN2CCCCC2)O", "cid": 57304, "name": "Compound_57304", "mw": 308.38 }, { "smiles": "CC(C1=CC[C@@]23C1(C[C@H](C45C2=CC[C@H]6[C@@]4(CC[C@@](C6)(O5)O)C)O)CN(CCO3)C)OC(=O)C7=CC=CC=C7NC", "cid": 57305, "name": "Compound_57305", "mw": 550.7 }, { "smiles": "CCCN(CC)CC(=O)NC1=C(C=CC=C1C)C", "cid": 57306, "name": "Compound_57306", "mw": 248.37 }, { "smiles": "CC(=O)NC1=CC=CC=C1C(=O)CC23CCC(C45[C@@H]2CC([C@H]4[NH+](C3)C)[C@]6(CC([C@]7(C[C@@H]5[C@@]6(C7OC)O)O)OC)O)OC.[Br-]", "cid": 57307, "name": "Compound_57307", "mw": 665.62 }, { "smiles": "CCN(C(=O)COC1=C(C=CC(=C1)C(C)C)C)OCC", "cid": 57309, "name": "Compound_57309", "mw": 279.38 }, { "smiles": "CCN(C(=O)COC1=C(C=CC(=C1)C)C(C)C)OCC", "cid": 57310, "name": "Compound_57310", "mw": 279.38 }, { "smiles": "COC1=C(C=C(C=C1)C(=O)NCC(=O)NO)OC", "cid": 57311, "name": "Compound_57311", "mw": 254.24 }, { "smiles": "CC(=NOC(=O)NC1=CC2=C(C=C1)OCO2)C", "cid": 57312, "name": "Compound_57312", "mw": 236.23 }, { "smiles": "C(CCl)[NH+](CCCl)CC#N.[Cl-]", "cid": 57313, "name": "Compound_57313", "mw": 217.53 }, { "smiles": "C(CCl)N(CCCl)CC#N", "cid": 57314, "name": "Compound_57314", "mw": 181.07 }, { "smiles": "C1C[NH+](CCC1=C(C#N)C2=CC=CC=C2)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", "cid": 57315, "name": "Compound_57315", "mw": 398.91 }, { "smiles": "C1CN(CCC1=C(C#N)C2=CC=CC=C2)CCCC(=O)C3=CC=C(C=C3)F", "cid": 57316, "name": "Compound_57316", "mw": 362.45 }, { "smiles": "C1=CC=C(C=C1)C(=O)C(O)(O)Cl", "cid": 57318, "name": "Compound_57318", "mw": 186.59 }, { "smiles": "C1=CC=C(C=C1)C(=O)CC2(C(C(C2(F)F)(F)F)(F)F)Cl", "cid": 57319, "name": "Compound_57319", "mw": 316.63 }, { "smiles": "CC1=C(C(=C(C(=C1CC(=O)N2C=CN=C2)C)C)C(=O)CN3C=CN=C3)C", "cid": 57320, "name": "Compound_57320", "mw": 350.42 }, { "smiles": "C1=CC=C(C=C1)C(=O)C[NH+]2C=CN=C2.[N+](=O)([O-])[O-]", "cid": 57321, "name": "Compound_57321", "mw": 249.23 }, { "smiles": "CCC[C@@]1(CC2C3CCC4=CC(=O)CCC4C3CCC2([C@H]1OC(=O)C)C)O", "cid": 57322, "name": "Compound_57322", "mw": 374.52 }, { "smiles": "C1CN=C(C2=C3C1=CNC3=CC=C2)C4=CC=CC=C4", "cid": 57323, "name": "Compound_57323", "mw": 246.31 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC(=C(C=C2)O)[N+](=O)[O-]", "cid": 57324, "name": "Compound_57324", "mw": 260.2 }, { "smiles": "C[NH+](C)CCCN1C2=CC(=C(C=C2N=C3C1=NC(=O)NC3=O)Cl)Cl.[Cl-]", "cid": 57325, "name": "Compound_57325", "mw": 404.68 }, { "smiles": "CN(C)CCCN1C2=CC(=C(C=C2N=C3C1=NC(=O)NC3=O)Cl)Cl", "cid": 57326, "name": "Compound_57326", "mw": 368.22 }, { "smiles": "C1CC2=CC=CC=C2N(C(=O)C1NC(CCCCN)C(=O)O)CC(=O)O", "cid": 57327, "name": "Compound_57327", "mw": 363.41 }, { "smiles": "CCC(C[NH+]1CCCCC1)(C(=O)NC(=O)NC(=O)C(CC)(C[NH+]2CCCCC2)C(=O)OCC)C(=O)OCC.[Cl-].[Cl-]", "cid": 57328, "name": "Compound_57328", "mw": 611.61 }, { "smiles": "CCC(CN1CCCCC1)(C(=O)NC(=O)NC(=O)C(CC)(CN2CCCCC2)C(=O)OCC)C(=O)OCC", "cid": 57329, "name": "Compound_57329", "mw": 538.69 }, { "smiles": "C1CC2=C(C3=CC=CC=C3C4=C2C5=C(C=CC=C51)C=C4)[N+](=O)[O-]", "cid": 57330, "name": "Compound_57330", "mw": 299.33 }, { "smiles": "C[N+](C)(CCCl)[O-]", "cid": 57331, "name": "Compound_57331", "mw": 123.58 }, { "smiles": "CN1C=CC2=C1C=CC3=C2C4=C(C=C3)C=CC(=C4)O", "cid": 57332, "name": "Compound_57332", "mw": 247.3 }, { "smiles": "CC1CNC2=CC(=C3C=CC4=CC=CC=C4C3=C12)O", "cid": 57333, "name": "Compound_57333", "mw": 249.31 }, { "smiles": "CC(CN1C(=O)CCC2=C1C=C(C=C2)O)N3CCCCC3", "cid": 57334, "name": "Compound_57334", "mw": 288.39 }, { "smiles": "CCOC(=O)C1=CC=C(C=C1)NC(=O)C(C)N2CCCCC2", "cid": 57335, "name": "Compound_57335", "mw": 304.39 }, { "smiles": "C(CCl)N(CCCl)NC=O", "cid": 57336, "name": "Compound_57336", "mw": 185.05 }, { "smiles": "CCCC(CCC)CCCC1COCCN1CCO", "cid": 57337, "name": "Compound_57337", "mw": 271.44 }, { "smiles": "C1=CC(=CC=C1N2C=C(C(=O)C3=CC(=C(C=C32)Cl)F)C(=O)O)F", "cid": 57338, "name": "Compound_57338", "mw": 335.69 }, { "smiles": "C1=CC=C2C=C(C=CC2=C1)OCCNN", "cid": 57340, "name": "Compound_57340", "mw": 202.26 }, { "smiles": "CC1=CC=CC=C1NNC(=O)C(=O)NNC2=CC=CC=C2C", "cid": 57341, "name": "Compound_57341", "mw": 298.35 }, { "smiles": "C1CCN(CC1)CCN2C(=O)CCC3=C2C=CC(=C3)O", "cid": 57342, "name": "Compound_57342", "mw": 274.36 }, { "smiles": "C1CCN(CC1)CCN2C(=O)CCC3=C2C=C(C=C3)O", "cid": 57343, "name": "Compound_57343", "mw": 274.36 }, { "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCC#N)C2=CC=CC=C2.[Cl-]", "cid": 57344, "name": "Compound_57344", "mw": 322.84 }, { "smiles": "CCOC(=O)C1(CCN(CC1)CCC#N)C2=CC=CC=C2", "cid": 57345, "name": "Compound_57345", "mw": 286.37 }, { "smiles": "CC[NH+]1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2OC)Cl)Cl)O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O", "cid": 57346, "name": "Compound_57346", "mw": 497.33 }, { "smiles": "C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)F)C3=C4C(=CC=C3)O[C@H](CO4)CO", "cid": 57347, "name": "Compound_57347", "mw": 415.47 }, { "smiles": "CC1=[N+](C2=C(C3=CC(=C(C=C3C(=C2C4=CC(=C(C=C14)OC)OC)OC(=O)C)OC)OC)OC(=O)C)C.[O-]Cl(=O)(=O)=O", "cid": 57348, "name": "Compound_57348", "mw": 593.97 }, { "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)C(=O)CN4C=CN=C4", "cid": 57350, "name": "Compound_57350", "mw": 274.32 }, { "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCCCC4", "cid": 57351, "name": "Compound_57351", "mw": 366.53 }, { "smiles": "CCN(C1=CC=CC=C1)C2=NC(=CS2)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)C", "cid": 57352, "name": "Compound_57352", "mw": 474.71 }, { "smiles": "CCOC1=CC=C(C=C1)NC2=NC(=CS2)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)C)O", "cid": 57353, "name": "Compound_57353", "mw": 506.71 }, { "smiles": "CCCCOC1=C(C=CC(=C1)N)C(=O)NCC[NH+](CC)CC.[Cl-]", "cid": 57356, "name": "Compound_57356", "mw": 343.9 }, { "smiles": "CCCCOC1=C(C=CC(=C1)N)C(=O)NCCN(CC)CC", "cid": 57357, "name": "Compound_57357", "mw": 307.44 }, { "smiles": "CC1=CC2=C(C=C1)OC(=O)C=C2C[NH3+].[Cl-]", "cid": 57358, "name": "Compound_57358", "mw": 225.67 }, { "smiles": "CC1=CC2=C(C=C1)OC(=O)C=C2CN", "cid": 57359, "name": "Compound_57359", "mw": 189.21 }, { "smiles": "CC1=CC2=C(C=C1)C(=CC(=O)O2)C[NH3+].[Cl-]", "cid": 57360, "name": "Compound_57360", "mw": 225.67 }, { "smiles": "CC1=CC2=C(C=C1)C(=CC(=O)O2)CN", "cid": 57361, "name": "Compound_57361", "mw": 189.21 }, { "smiles": "CCOC(=O)C(C1=CC=CC=C1O)NCCNC(C2=CC=CC=C2O)C(=O)OCC", "cid": 57362, "name": "Compound_57362", "mw": 416.47 }, { "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C", "cid": 57363, "name": "Compound_57363", "mw": 372.55 }, { "smiles": "C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)C(=O)O", "cid": 57364, "name": "Compound_57364", "mw": 374.48 }, { "smiles": "C1=CC(=CN=C1)C(=O)OCCCOC(=O)C2=CN=CC=C2", "cid": 57365, "name": "Compound_57365", "mw": 286.29 }, { "smiles": "CC1(C(=O)N(C(=O)N1)C[NH+]2CCOCC2)C3=CC=C(C=C3)OC.[Cl-]", "cid": 57366, "name": "Compound_57366", "mw": 355.82 }, { "smiles": "CC1(C(=O)N(C(=O)N1)CN2CCOCC2)C3=CC=C(C=C3)OC", "cid": 57367, "name": "Compound_57367", "mw": 319.36 }, { "smiles": "CCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)C[NH+]3CCOCC3)C.[Cl-]", "cid": 57368, "name": "Compound_57368", "mw": 369.85 }, { "smiles": "CCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CN3CCOCC3)C", "cid": 57369, "name": "Compound_57369", "mw": 333.39 }, { "smiles": "CCCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)C[NH+]3CCOCC3)C.[Cl-]", "cid": 57370, "name": "Compound_57370", "mw": 383.88 }, { "smiles": "CCCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CN3CCOCC3)C", "cid": 57371, "name": "Compound_57371", "mw": 347.42 }, { "smiles": "CC(C)OC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)C[NH+]3CCOCC3)C.[Cl-]", "cid": 57372, "name": "Compound_57372", "mw": 383.88 }, { "smiles": "CC(C)OC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CN3CCOCC3)C", "cid": 57373, "name": "Compound_57373", "mw": 347.42 }, { "smiles": "CCCCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)C[NH+]3CCOCC3)C.[Cl-]", "cid": 57374, "name": "Compound_57374", "mw": 397.9 }, { "smiles": "CCCCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CN3CCOCC3)C", "cid": 57375, "name": "Compound_57375", "mw": 361.44 }, { "smiles": "CC(C)COC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)C[NH+]3CCOCC3)C.[Cl-]", "cid": 57376, "name": "Compound_57376", "mw": 397.9 }, { "smiles": "CC(C)COC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CN3CCOCC3)C", "cid": 57377, "name": "Compound_57377", "mw": 361.44 }, { "smiles": "CCCCCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)C[NH+]3CCOCC3)C.[Cl-]", "cid": 57378, "name": "Compound_57378", "mw": 411.93 }, { "smiles": "CCCCCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CN3CCOCC3)C", "cid": 57379, "name": "Compound_57379", "mw": 375.47 }, { "smiles": "CC(C)CCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)C[NH+]3CCOCC3)C.[Cl-]", "cid": 57380, "name": "Compound_57380", "mw": 411.93 }, { "smiles": "CC(C)CCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CN3CCOCC3)C", "cid": 57381, "name": "Compound_57381", "mw": 375.47 }, { "smiles": "CC1(C(=O)N(C(=O)N1CN2CCOCC2)CN3CCOCC3)C4=CC=C(C=C4)OC", "cid": 57382, "name": "Compound_57382", "mw": 418.49 }, { "smiles": "CCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2CN3CCOCC3)CN4CCOCC4)C", "cid": 57383, "name": "Compound_57383", "mw": 432.52 }, { "smiles": "CCCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2CN3CCOCC3)CN4CCOCC4)C", "cid": 57384, "name": "Compound_57384", "mw": 446.55 }, { "smiles": "CC(C)OC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2CN3CCOCC3)CN4CCOCC4)C", "cid": 57385, "name": "Compound_57385", "mw": 446.55 }, { "smiles": "CCCCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2CN3CCOCC3)CN4CCOCC4)C", "cid": 57386, "name": "Compound_57386", "mw": 460.58 }, { "smiles": "CC(C)COC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2CN3CCOCC3)CN4CCOCC4)C", "cid": 57387, "name": "Compound_57387", "mw": 460.58 }, { "smiles": "CCCCCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2CN3CCOCC3)CN4CCOCC4)C", "cid": 57388, "name": "Compound_57388", "mw": 474.6 }, { "smiles": "CC(C)CCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2CN3CCOCC3)CN4CCOCC4)C", "cid": 57389, "name": "Compound_57389", "mw": 474.6 }, { "smiles": "CN1C(=CC(=O)N(C1=O)C)NN=CC2=CC=C(O2)[N+](=O)[O-]", "cid": 57390, "name": "Compound_57390", "mw": 293.24 }, { "smiles": "CC(C)N1C(=N)N=C(C(=N1)C2=C(C(=CC=C2)Cl)Cl)N.Cl", "cid": 57391, "name": "Compound_57391", "mw": 334.64 }, { "smiles": "CC(C)N1C(=N)N=C(C(=N1)C2=C(C(=CC=C2)Cl)Cl)N", "cid": 57392, "name": "Compound_57392", "mw": 298.18 }, { "smiles": "CCCNC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)O", "cid": 57393, "name": "Compound_57393", "mw": 428.64 }, { "smiles": "CC(C[N+](C)(CC(C)Cl)O)Cl.[Cl-]", "cid": 57394, "name": "Compound_57394", "mw": 236.57 }, { "smiles": "C(C[NH+](CCCl)CCCl)C(=O)O.[Cl-]", "cid": 57396, "name": "Compound_57396", "mw": 250.55 }, { "smiles": "C(CN(CCCl)CCCl)C(=O)O", "cid": 57397, "name": "Compound_57397", "mw": 214.09 }, { "smiles": "CC(C[NH+](CCCl)CC(=O)O)Cl.[Cl-]", "cid": 57398, "name": "Compound_57398", "mw": 250.55 }, { "smiles": "CC(CN(CCCl)CC(=O)O)Cl", "cid": 57399, "name": "Compound_57399", "mw": 214.09 }, { "smiles": "C1CCC2=C(C3=CC=CC=C3N=C2CC1)N4CCN(CC4)C5=CC=CC=C5.Cl.Cl", "cid": 57400, "name": "Compound_57400", "mw": 430.42 }, { "smiles": "C1CCC2=C(C3=CC=CC=C3N=C2CC1)N4CCN(CC4)C5=CC=CC=C5", "cid": 57401, "name": "Compound_57401", "mw": 357.5 }, { "smiles": "C1C(S1)CSSCC2CS2", "cid": 57402, "name": "Compound_57402", "mw": 210.41 }, { "smiles": "C(CCl)[N+](CCCl)(CC(=O)O)[O-]", "cid": 57404, "name": "Compound_57404", "mw": 216.06 }, { "smiles": "CCC(C)(C#C)OC(=O)C(Cl)(Cl)Cl", "cid": 57405, "name": "Compound_57405", "mw": 243.52 }, { "smiles": "CSCNC1=CC=CC=C1", "cid": 57406, "name": "Compound_57406", "mw": 153.25 }, { "smiles": "COC1=CC=CC=C1[NH2+]CSC.[Cl-]", "cid": 57407, "name": "Compound_57407", "mw": 219.74 }, { "smiles": "COC1=CC=CC=C1NCSC", "cid": 57408, "name": "Compound_57408", "mw": 183.28 }, { "smiles": "CC[NH+]1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2OC)Br)Br)O.CS(=O)(=O)[O-]", "cid": 57409, "name": "Compound_57409", "mw": 532.25 }, { "smiles": "CCN1CCCC1CNC(=O)C2=C(C(=CC(=C2OC)Br)Br)O", "cid": 57410, "name": "Compound_57410", "mw": 436.14 }, { "smiles": "CCC1=CC(=C(C(=C1O)C(=O)NCC2CCCN2CC)OC)Br.C(C(C(=O)O)O)(C(=O)O)O", "cid": 57411, "name": "Compound_57411", "mw": 535.39 }, { "smiles": "CCC1=CC(=C(C(=C1O)C(=O)NCC2CCCN2CC)OC)Br", "cid": 57412, "name": "Compound_57412", "mw": 385.3 }, { "smiles": "CCOC(=O)C[NH+](CCCl)CCCl.[Cl-]", "cid": 57414, "name": "Compound_57414", "mw": 264.58 }, { "smiles": "CCOC(=O)CN(CCCl)CCCl", "cid": 57415, "name": "Compound_57415", "mw": 228.12 }, { "smiles": "CCOC(=O)C[N+](CCCl)(CCCl)[O-]", "cid": 57417, "name": "Compound_57417", "mw": 244.12 }, { "smiles": "C1=CC=C2C(=C1)N=C(N=N2)C(=O)NN", "cid": 57418, "name": "Compound_57418", "mw": 189.18 }, { "smiles": "CCCC1(SCC(S1)C)C", "cid": 57419, "name": "Compound_57419", "mw": 176.35 }, { "smiles": "CS(=O)(=O)C1=CC=C(C=C1)C[NH3+].[Cl-]", "cid": 57420, "name": "Compound_57420", "mw": 221.71 }, { "smiles": "CS(=O)(=O)C1=CC=C(C=C1)CN", "cid": 57421, "name": "Compound_57421", "mw": 185.25 }, { "smiles": "C1=CSC(=C1)CNC(=O)OCCO", "cid": 57422, "name": "Compound_57422", "mw": 201.25 }, { "smiles": "CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O", "cid": 57423, "name": "Compound_57423", "mw": 534.69 }, { "smiles": "CCCCOC1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN(C)C", "cid": 57424, "name": "Compound_57424", "mw": 327.47 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4C(=C32)CO)COS(=O)(=O)O", "cid": 57426, "name": "Compound_57426", "mw": 368.41 }, { "smiles": "CCN(CC)CCOC1=C(C=C(C=C1Br)[NH3+])OCC.[Cl-]", "cid": 57427, "name": "Compound_57427", "mw": 367.72 }, { "smiles": "CCN(CC)CCOC1=C(C=C(C=C1Br)N)OCC", "cid": 57428, "name": "Compound_57428", "mw": 331.25 }, { "smiles": "CCN(CC)CCCOC1=C(C=C(C=C1Cl)[NH3+])OC.[Cl-]", "cid": 57429, "name": "Compound_57429", "mw": 323.26 }, { "smiles": "CCN(CC)CCCOC1=C(C=C(C=C1Cl)N)OC", "cid": 57430, "name": "Compound_57430", "mw": 286.8 }, { "smiles": "CCOC1=CC=CC=C1NC(=O)OCC(C[NH+]2CCCCC2)O.[Cl-]", "cid": 57431, "name": "Compound_57431", "mw": 358.87 }, { "smiles": "CCOC1=CC=CC=C1NC(=O)OCC(CN2CCCCC2)O", "cid": 57432, "name": "Compound_57432", "mw": 322.41 }, { "smiles": "CCC(=O)OC1(CC[NH+](CC1)C)C(=O)C.[Cl-]", "cid": 57433, "name": "Compound_57433", "mw": 249.74 }, { "smiles": "CCC(=O)OC1(CCN(CC1)C)C(=O)C", "cid": 57434, "name": "Compound_57434", "mw": 213.28 }, { "smiles": "CC(=O)C1(CC[NH+](CC1)C)OC(=O)C2=CC=CC=C2.[Cl-]", "cid": 57435, "name": "Compound_57435", "mw": 297.78 }, { "smiles": "CC(=O)C1(CCN(CC1)C)OC(=O)C2=CC=CC=C2", "cid": 57436, "name": "Compound_57436", "mw": 261.32 }, { "smiles": "C1=CC=C(C=C1)CC[NH+](CCC2=CC=CC=C2)N.[Cl-]", "cid": 57437, "name": "Compound_57437", "mw": 276.81 }, { "smiles": "C1=CC=C(C=C1)CCN(CCC2=CC=CC=C2)N", "cid": 57438, "name": "Compound_57438", "mw": 240.35 }, { "smiles": "CC1(C2CCC1C[N+](C2)(C)CC3=CC=CC=C3Cl)C.[I-]", "cid": 57441, "name": "Compound_57441", "mw": 405.75 }, { "smiles": "CC[NH+](CC)CCOC1=CC=C(C=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC.[Cl-]", "cid": 57443, "name": "Compound_57443", "mw": 438.95 }, { "smiles": "CCN(CC)CCOC1=CC=C(C=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC", "cid": 57444, "name": "Compound_57444", "mw": 402.49 }, { "smiles": "CCC(C(C1CCCCC1)C(=O)OCC[N+](C)(CC)CC)O.[Br-]", "cid": 57445, "name": "Compound_57445", "mw": 394.39 }, { "smiles": "CCOC1=CC=C(C=C1)N(CC(=O)N(C)C)C(=O)C2=CC=CC=C2", "cid": 57447, "name": "Compound_57447", "mw": 326.4 }, { "smiles": "C(CCN)C[C@H](C(=O)O)N", "cid": 57449, "name": "Compound_57449", "mw": 146.19 }, { "smiles": "CC(C)CN1C(CNC1=O)C2=CC=CC=C2", "cid": 57451, "name": "Compound_57451", "mw": 218.3 }, { "smiles": "CN1C(CNC1=O)C2=CC=CC=C2Cl", "cid": 57452, "name": "Compound_57452", "mw": 210.66 }, { "smiles": "CC1=CC=C(C=C1)C2CNC(=O)N2C", "cid": 57453, "name": "Compound_57453", "mw": 190.25 }, { "smiles": "CN1CCN(CC1)CCCC(=O)C2=CC=CC=C2.Cl.Cl", "cid": 57454, "name": "Compound_57454", "mw": 319.28 }, { "smiles": "CN1CCN(CC1)CCCC(=O)C2=CC=CC=C2", "cid": 57455, "name": "Compound_57455", "mw": 246.35 }, { "smiles": "CN1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F.Cl.Cl", "cid": 57456, "name": "Compound_57456", "mw": 337.27 }, { "smiles": "CN1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F", "cid": 57457, "name": "Compound_57457", "mw": 264.34 }, { "smiles": "CCCN1C(CNC1=O)C2=CC=CC=C2", "cid": 57458, "name": "Compound_57458", "mw": 204.27 }, { "smiles": "C(CCl)N(CCCl)NC(=O)C(Cl)Cl", "cid": 57460, "name": "Compound_57460", "mw": 267.97 }, { "smiles": "C1=CC(=CC=C1CON=C(N)N=C(N)N)Cl", "cid": 57461, "name": "Compound_57461", "mw": 241.68 }, { "smiles": "COCOC1=C(C=C(C=C1)N)OC", "cid": 57463, "name": "Compound_57463", "mw": 183.21 }, { "smiles": "CC[N+](C)(CC)CC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31.[I-]", "cid": 57464, "name": "Compound_57464", "mw": 454.38 }, { "smiles": "CCN1C=C(C2=CC=CC=C21)SCC", "cid": 57466, "name": "Compound_57466", "mw": 205.33 }, { "smiles": "C1CCC(CC1)[NH+](CC[NH+](CCCl)CCCl)C2CCCCC2.[Cl-].[Cl-]", "cid": 57467, "name": "Compound_57467", "mw": 422.31 }, { "smiles": "C1CCC(CC1)N(CCN(CCCl)CCCl)C2CCCCC2", "cid": 57468, "name": "Compound_57468", "mw": 349.39 }, { "smiles": "CC(C)CN1C=NC2=C1C3=CC=CC=C3N=C2N", "cid": 57469, "name": "Compound_57469", "mw": 240.31 }, { "smiles": "CC(=O)N(SC(Cl)(Cl)Cl)S(=O)(=O)C1=CC=C(C=C1)N", "cid": 57470, "name": "Compound_57470", "mw": 363.68 }, { "smiles": "CCC(C1=CC=C(C=C1)Br)C(=O)O", "cid": 57472, "name": "Compound_57472", "mw": 243.1 }, { "smiles": "C1CC(CC=C1)C=C(C#N)C#N", "cid": 57473, "name": "Compound_57473", "mw": 158.2 }, { "smiles": "C1=CC=C(C(=C1)CCCOC(=O)N)O", "cid": 57474, "name": "Compound_57474", "mw": 195.22 }, { "smiles": "C1=CC2=C(C=CC(=C2)N)C=C1C(=O)N", "cid": 57475, "name": "Compound_57475", "mw": 186.21 }, { "smiles": "C(=C(C(=O)O)Cl)Cl", "cid": 57476, "name": "Compound_57476", "mw": 140.95 }, { "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)O)O)Cl)C(=O)O", "cid": 57480, "name": "Compound_57480", "mw": 257.46 }, { "smiles": "CCCC(=O)OC(C)(CC)C#C", "cid": 57482, "name": "Compound_57482", "mw": 168.24 }, { "smiles": "C1=CC(=CC=C1NO)OC2=CC=C(C=C2)Cl", "cid": 57483, "name": "Compound_57483", "mw": 235.67 }, { "smiles": "CN(C)CC1=CC=C(O1)CSCCNC2=NC=C(C(=O)N2)CC3=CC=CNC3=O", "cid": 57484, "name": "Compound_57484", "mw": 415.52 }, { "smiles": "COC1(CCCN2C1=N[C@H](C2)C3=CC=CC=C3)OC.Cl", "cid": 57485, "name": "Compound_57485", "mw": 296.8 }, { "smiles": "COC1(CCCN2C1=N[C@H](C2)C3=CC=CC=C3)OC", "cid": 57486, "name": "Compound_57486", "mw": 260.34 }, { "smiles": "CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", "cid": 57487, "name": "Compound_57487", "mw": 457.48 }, { "smiles": "CC1=CC2=C(C=C1)NC(=O)C2O", "cid": 57488, "name": "Compound_57488", "mw": 163.18 }, { "smiles": "C1=CC2=C(C(=C1)Cl)NC(=O)C2O", "cid": 57489, "name": "Compound_57489", "mw": 183.59 }, { "smiles": "CC(=O)N1C2=CC=CC=C2C(C1=O)O", "cid": 57490, "name": "Compound_57490", "mw": 191.19 }, { "smiles": "C1=CC=NC(=C1)CC2(C3=C(C=CC(=C3)Br)NC2=O)O", "cid": 57491, "name": "Compound_57491", "mw": 319.16 }, { "smiles": "CC(=O)OC1C2=C(C(=CC=C2)Cl)NC1=O", "cid": 57492, "name": "Compound_57492", "mw": 225.63 }, { "smiles": "CCC(=O)N1C2=CC=CC=C2C(C1=O)OC(=O)CC", "cid": 57493, "name": "Compound_57493", "mw": 261.28 }, { "smiles": "CCC(=O)N1C2=C(C=C(C=C2)C)C(C1=O)OC(=O)CC", "cid": 57494, "name": "Compound_57494", "mw": 275.3 }, { "smiles": "CCCC(=O)N1C2=C(C=C(C=C2)Br)C(C1=O)OC(=O)CCC", "cid": 57495, "name": "Compound_57495", "mw": 368.23 }, { "smiles": "CC(=O)OC1C2=C(C=CC(=C2)Br)NC1=O", "cid": 57496, "name": "Compound_57496", "mw": 270.08 }, { "smiles": "CC(C(OC1CCC(CC1Cl)Cl)Cl)Cl", "cid": 57497, "name": "Compound_57497", "mw": 280.02 }, { "smiles": "CC(C(C(CCOC(C(C)Cl)Cl)Cl)Cl)Cl", "cid": 57498, "name": "Compound_57498", "mw": 316.48 }, { "smiles": "CC(C(C(C(COC(CCCl)Cl)Cl)Cl)Cl)Cl", "cid": 57499, "name": "Compound_57499", "mw": 350.93 }, { "smiles": "CC(C(C(CCC(CCOC(CCCl)Cl)Cl)Cl)Cl)Cl", "cid": 57500, "name": "Compound_57500", "mw": 393.01 }, { "smiles": "CC(C(OCC(CCC(COC(C(C)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 57501, "name": "Compound_57501", "mw": 409.01 }, { "smiles": "CC(C(OCCC(C(C(COC(C(C)Cl)Cl)Cl)Cl)Cl)Cl)Cl", "cid": 57502, "name": "Compound_57502", "mw": 443.45 }, { "smiles": "CCC(=O)N1C2=C(C=C(C=C2)Br)C(C1=O)OC(=O)CC", "cid": 57503, "name": "Compound_57503", "mw": 340.17 }, { "smiles": "CC1=C2C(=CC=C1)C=C3C(=CC=CC3=N2)C", "cid": 57504, "name": "Compound_57504", "mw": 207.28 }, { "smiles": "CC(C(OC(C(C)Cl)Cl)Cl)Cl", "cid": 57505, "name": "Compound_57505", "mw": 239.96 }, { "smiles": "CC[NH2+]CC1=CC=CO1.[Cl-]", "cid": 57506, "name": "Compound_57506", "mw": 161.63 }, { "smiles": "CCNCC1=CC=CO1", "cid": 57507, "name": "Compound_57507", "mw": 125.17 }, { "smiles": "C(CCl)N(CCCl)NC(=O)C(Cl)(Cl)Cl", "cid": 57508, "name": "Compound_57508", "mw": 302.42 }, { "smiles": "C1COS(=O)(=O)CS(=O)(=O)O1", "cid": 57513, "name": "Compound_57513", "mw": 202.21 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)C(=O)NN3C(=O)CSC3=NC4=CC=CC=C4", "cid": 57514, "name": "Compound_57514", "mw": 520.57 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)C(=O)NN3C(=O)CSC3=NC4=CC=C(C=C4)Br", "cid": 57515, "name": "Compound_57515", "mw": 599.46 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)C(=O)NN3C(=O)CSC3=NC4=CC=C(C=C4)Cl", "cid": 57516, "name": "Compound_57516", "mw": 555.01 }, { "smiles": "COC1=CC=C(C=C1)N=C2N(C(=O)CS2)NC(=O)C3=CC=C(C=C3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC", "cid": 57517, "name": "Compound_57517", "mw": 550.59 }, { "smiles": "CC1=CC=C(C=C1)N=C2N(C(=O)CS2)NC(=O)C3=CC=C(C=C3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC", "cid": 57518, "name": "Compound_57518", "mw": 534.59 }, { "smiles": "COC1=CC(=C(C=C1C(=O)NC2CC3CCN2CC3)Cl)N", "cid": 57519, "name": "Compound_57519", "mw": 309.8 }, { "smiles": "CN1CC(OC2=C(C1=S)C=CC=N2)CCN(C)C", "cid": 57520, "name": "Compound_57520", "mw": 265.38 }, { "smiles": "CCOC1=CC=C(C=C1)N=C2N(C(=O)CS2)NC(=O)C3=CC=C(C=C3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC", "cid": 57521, "name": "Compound_57521", "mw": 564.62 }, { "smiles": "CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)OC(=O)C5=CC=C(C=C5)Br)OC(=O)C6=CC=C(C=C6)Br", "cid": 57522, "name": "Compound_57522", "mw": 633.34 }, { "smiles": "CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)OC(=O)C5=CC=C(C=C5)F)OC(=O)C6=CC=C(C=C6)F", "cid": 57523, "name": "Compound_57523", "mw": 511.52 }, { "smiles": "CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6", "cid": 57524, "name": "Compound_57524", "mw": 475.54 }, { "smiles": "CC1=C2C3=C(C=C1)C(=COC3=C(C(=O)C2=O)C)CCC=C(C)C", "cid": 57525, "name": "Compound_57525", "mw": 308.38 }, { "smiles": "CC(CN1C(=O)CCC2=CC=CC=C21)[NH+]3CCCCC3.C(=O)(C(=O)[O-])O", "cid": 57526, "name": "Compound_57526", "mw": 362.43 }, { "smiles": "CC1C(C(C(C(O1)OC2C#CC=CC#CC3(C(C(=O)C(=C2C3=CCSSSC)NC(=O)OC)OC4CC(C(C(O4)C)O)OC(=O)C5=CC(=C(C=C5NC(=O)C(=C)OC)OC)OC)O)OC6CC(C(CO6)NC(C)C)OC)O)NOC7CC(C(C(O7)C)SC)O", "cid": 57527, "name": "Compound_57527", "mw": 1325.56 }, { "smiles": "C1=CC(=C(C=C1C(F)(F)F)Cl)C2=C(C=C(C=C2)C(F)(F)F)Cl", "cid": 57528, "name": "Compound_57528", "mw": 359.1 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C(C1CCCC1)C2CCCC2.[N+](=O)([O-])[O-]", "cid": 57529, "name": "Compound_57529", "mw": 372.51 }, { "smiles": "CC(C[NH+](C)C)N(C1=CC=CC=C1)C(=O)C2=CC=CC=C2.[Cl-]", "cid": 57530, "name": "Compound_57530", "mw": 318.85 }, { "smiles": "CC(CN(C)C)N(C1=CC=CC=C1)C(=O)C2=CC=CC=C2", "cid": 57531, "name": "Compound_57531", "mw": 282.39 }, { "smiles": "CCCN1CCO[C@H]2[C@H]1CCC3=C2C=C(C=C3)O.Cl", "cid": 57532, "name": "Compound_57532", "mw": 283.8 }, { "smiles": "CCCN1CCO[C@H]2[C@H]1CCC3=C2C=C(C=C3)O", "cid": 57533, "name": "Compound_57533", "mw": 247.34 }, { "smiles": "COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)[NH2+]CCCSCCCl.[Cl-]", "cid": 57534, "name": "Compound_57534", "mw": 431.82 }, { "smiles": "COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCSCCCl", "cid": 57535, "name": "Compound_57535", "mw": 395.36 }, { "smiles": "C1=CC(=CC(=C1)Cl)C(C#N)C#N", "cid": 57536, "name": "Compound_57536", "mw": 176.61 }, { "smiles": "CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O", "cid": 57537, "name": "Compound_57537", "mw": 315.48 }, { "smiles": "C(CCl)N(CCCl)NC(=O)CCl", "cid": 57538, "name": "Compound_57538", "mw": 233.53 }, { "smiles": "C1=CC=C(C=C1)[NH2+]CC2=CC=CO2.[Cl-]", "cid": 57540, "name": "Compound_57540", "mw": 209.68 }, { "smiles": "C1=CC=C(C=C1)NCC2=CC=CO2", "cid": 57541, "name": "Compound_57541", "mw": 173.22 }, { "smiles": "CC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=N2", "cid": 57542, "name": "Compound_57542", "mw": 233.23 }, { "smiles": "CCCC(=O)OCC(CS)S", "cid": 57544, "name": "Compound_57544", "mw": 194.32 }, { "smiles": "CCSCC(=O)OCC(CS)S", "cid": 57545, "name": "Compound_57545", "mw": 226.39 }, { "smiles": "COC1=C(C(=C(C=C1Cl)Cl)OC)OC", "cid": 57546, "name": "Compound_57546", "mw": 237.08 }, { "smiles": "C1=CC=C(C=C1)C[N+](CCCl)(CCCl)[O-]", "cid": 57547, "name": "Compound_57547", "mw": 248.15 }, { "smiles": "C1=CC=C(C=C1)C[N+](CCCl)(CCCl)O.[Cl-]", "cid": 57548, "name": "Compound_57548", "mw": 284.61 }, { "smiles": "CCCCCCN(CCCl)CCCl", "cid": 57550, "name": "Compound_57550", "mw": 226.19 }, { "smiles": "CCCCCC[NH+](CCCl)CCCl.[Cl-]", "cid": 57551, "name": "Compound_57551", "mw": 262.65 }, { "smiles": "C1CN1CCC(=O)NCC2=CC=CC=C2", "cid": 57552, "name": "Compound_57552", "mw": 204.27 }, { "smiles": "C1CN1CCC(=O)NC2=CC(=C(C=C2)Cl)Cl", "cid": 57553, "name": "Compound_57553", "mw": 259.14 }, { "smiles": "CC1(CN1CCC(=O)NC2=CC(=C(C=C2)Cl)Cl)C", "cid": 57554, "name": "Compound_57554", "mw": 287.19 }, { "smiles": "CC1CN1CCC(=O)NC2=CC(=C(C=C2)Cl)Cl", "cid": 57555, "name": "Compound_57555", "mw": 273.16 }, { "smiles": "CCN(CC)C(=O)CCN1CC1", "cid": 57556, "name": "Compound_57556", "mw": 170.26 }, { "smiles": "COC1=CC=CC(=C1)CNC(=O)CCN2CC2", "cid": 57557, "name": "Compound_57557", "mw": 234.3 }, { "smiles": "COC1=CC=C(C=C1)NC(=O)CCN2CC2", "cid": 57558, "name": "Compound_57558", "mw": 220.27 }, { "smiles": "C1CN1CCC(=O)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)CCN4CC4", "cid": 57559, "name": "Compound_57559", "mw": 392.5 }, { "smiles": "C1CN1CCC(=O)NC2=CC=CC3=CC=CC=C32", "cid": 57560, "name": "Compound_57560", "mw": 240.31 }, { "smiles": "C1CN1CCC(=O)NC2=CC(=CC=C2)NC(=O)CCN3CC3", "cid": 57561, "name": "Compound_57561", "mw": 302.38 }, { "smiles": "C1CN1CCC(=O)OCC=CC2=CC=CC=C2", "cid": 57562, "name": "Compound_57562", "mw": 231.3 }, { "smiles": "C1CCCC(CC1)OC(=O)CCN2CC2", "cid": 57563, "name": "Compound_57563", "mw": 211.3 }, { "smiles": "C1CCC(C1)OC(=O)CCN2CC2", "cid": 57564, "name": "Compound_57564", "mw": 183.25 }, { "smiles": "C1CC1COC(=O)CCN2CC2", "cid": 57565, "name": "Compound_57565", "mw": 169.22 }, { "smiles": "CC(C)(C)COC(=O)CCN1CC1", "cid": 57566, "name": "Compound_57566", "mw": 185.27 }, { "smiles": "CC(OC(=O)CCN1CC1)OC(=O)C=C", "cid": 57567, "name": "Compound_57567", "mw": 213.23 }, { "smiles": "CC1CCCCC1OC(=O)CCN2CC2", "cid": 57568, "name": "Compound_57568", "mw": 211.3 }, { "smiles": "COC(=O)CC[NH+]1CC1.C1=CC=C(C=C1)C(=O)[O-]", "cid": 57569, "name": "Compound_57569", "mw": 251.28 }, { "smiles": "C[O-].COC(=O)CCN1CC1.C1=CC(=CC(=C1)[N+](=O)[O-])N.[Na+]", "cid": 57570, "name": "Compound_57570", "mw": 321.31 }, { "smiles": "CCC(COC(=O)CCN1CC1)[N+](=O)[O-]", "cid": 57571, "name": "Compound_57571", "mw": 216.24 }, { "smiles": "C1CN1CCC(=O)OCCC2=CC=CC=C2", "cid": 57572, "name": "Compound_57572", "mw": 219.28 }, { "smiles": "C1CN1CCC(=O)OC2=CC=CC=C2", "cid": 57573, "name": "Compound_57573", "mw": 191.23 }, { "smiles": "CC1CC(CC(C1)(C)C)OC(=O)CCN2CC2", "cid": 57574, "name": "Compound_57574", "mw": 239.36 }, { "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4C)OC(C)C", "cid": 57575, "name": "Compound_57575", "mw": 391.42 }, { "smiles": "C[N+]1(CC2CCC1C(C2)O)C.[I-]", "cid": 57576, "name": "Compound_57576", "mw": 283.15 }, { "smiles": "C1CCCC[NH+](CCC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]", "cid": 57578, "name": "Compound_57578", "mw": 417.98 }, { "smiles": "C1CCCCN(CCC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", "cid": 57579, "name": "Compound_57579", "mw": 381.52 }, { "smiles": "CC(COC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O)[NH+]3CCCCCCCC3.[Cl-]", "cid": 57580, "name": "Compound_57580", "mw": 432.0 }, { "smiles": "CC(COC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O)N3CCCCCCCC3", "cid": 57581, "name": "Compound_57581", "mw": 395.54 }, { "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)CC(=C)O", "cid": 57582, "name": "Compound_57582", "mw": 224.22 }, { "smiles": "CC(=CCC1(C(=O)NC(=O)NC1=O)CC=C)C", "cid": 57584, "name": "Compound_57584", "mw": 236.27 }, { "smiles": "C[N+](C)(CCC1=CNC2=C1C=C(C=C2)O)CC3=CC(=CC=C3)Cl.[Br-]", "cid": 57586, "name": "Compound_57586", "mw": 409.75 }, { "smiles": "CC[N+](CC)(CCOC(=O)NC1=CC=CC=C1)CC2=CC=CC=C2.[Br-]", "cid": 57588, "name": "Compound_57588", "mw": 407.35 }, { "smiles": "C1=C(C(=C(C(=C1I)N=NC2=C(NC(=CC2=O)N)N)I)C(=O)O)I", "cid": 57590, "name": "Compound_57590", "mw": 650.94 }, { "smiles": "COC1=C(C(=CC(=C1)C=C(C#N)C#N)Br)O", "cid": 57591, "name": "Compound_57591", "mw": 279.09 }, { "smiles": "C(C[N+](CCCl)(CCCl)[O-])[N+](CCCl)(CCCl)[O-]", "cid": 57592, "name": "Compound_57592", "mw": 342.09 }, { "smiles": "CC(COC1=CC=C(C=C1)Cl)N(C)C", "cid": 57593, "name": "Compound_57593", "mw": 213.71 }, { "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)(C2(CCCCC2)O)OC.C(=O)(C(=O)[O-])O", "cid": 57594, "name": "Compound_57594", "mw": 397.47 }, { "smiles": "CN(C)CCOC(C1=CC=CC=C1)(C2(CCCCC2)O)OC", "cid": 57595, "name": "Compound_57595", "mw": 307.43 }, { "smiles": "CC(CC1=CC=CC=C1)NNC(=O)C(=O)NNC(C)CC2=CC=CC=C2", "cid": 57596, "name": "Compound_57596", "mw": 354.45 }, { "smiles": "CC(=O)[O-].COC1=C(C=C2C(=C1)N(C3=NC(=O)NC(=O)C3=N2)CC[NH+]4CCCC4)Cl", "cid": 57597, "name": "Compound_57597", "mw": 435.87 }, { "smiles": "COC1=C(C=C2C(=C1)N(C3=NC(=O)NC(=O)C3=N2)CCN4CCCC4)Cl", "cid": 57598, "name": "Compound_57598", "mw": 375.82 }, { "smiles": "C[N+](C)(C)CC(COC1=CC(=CC=C1)OCC(C[N+](C)(C)C)O)O.[I-].[I-]", "cid": 57599, "name": "Compound_57599", "mw": 596.29 }, { "smiles": "CC[N+](C)(CC)CCC(C1=CC=CC=C1)(C2=CC=CC=C2)O.[I-]", "cid": 57601, "name": "Compound_57601", "mw": 425.35 }, { "smiles": "C1COCC[NH+]1CC2COC3=C(O2)C=C(C=C3)C(=O)C4=CC=CC=C4.[Cl-]", "cid": 57603, "name": "Compound_57603", "mw": 375.85 }, { "smiles": "C1COCCN1CC2COC3=C(O2)C=C(C=C3)C(=O)C4=CC=CC=C4", "cid": 57604, "name": "Compound_57604", "mw": 339.39 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CC[NH+](CCCl)CCCl)CC2=CC=CC=C2.[Cl-].[Cl-]", "cid": 57605, "name": "Compound_57605", "mw": 438.27 }, { "smiles": "C1=CC=C(C=C1)CN(CCN(CCCl)CCCl)CC2=CC=CC=C2", "cid": 57606, "name": "Compound_57606", "mw": 365.35 }, { "smiles": "CC1=CC2=C(C=C1)N(C(=O)O2)CCC(=O)C3=CC=C(C=C3)NC4=NCC[NH2+]4.[I-]", "cid": 57607, "name": "Compound_57607", "mw": 492.32 }, { "smiles": "CC1=CC2=C(C=C1)N(C(=O)O2)CCC(=O)C3=CC=C(C=C3)NC4=NCCN4", "cid": 57608, "name": "Compound_57608", "mw": 364.41 }, { "smiles": "C1CN=C([NH2+]1)NC2=CC=C(C=C2)C(=O)CCN3C4=C(C=C(C=C4)Cl)OC3=O.[I-]", "cid": 57609, "name": "Compound_57609", "mw": 512.74 }, { "smiles": "C1CN=C(N1)NC2=CC=C(C=C2)C(=O)CCN3C4=C(C=C(C=C4)Cl)OC3=O", "cid": 57610, "name": "Compound_57610", "mw": 384.82 }, { "smiles": "C1CN=C([NH2+]1)NC2=CC=C(C=C2)C(=O)CCN3C4=C(C=C(C=C4)[N+](=O)[O-])OC3=O.[I-]", "cid": 57611, "name": "Compound_57611", "mw": 523.29 }, { "smiles": "C1CN=C(N1)NC2=CC=C(C=C2)C(=O)CCN3C4=C(C=C(C=C4)[N+](=O)[O-])OC3=O", "cid": 57612, "name": "Compound_57612", "mw": 395.38 }, { "smiles": "CC(C(C)(C1=CC=CC=C1)O)[NH2+]C.[Cl-]", "cid": 57616, "name": "Compound_57616", "mw": 215.72 }, { "smiles": "CC(C(C)(C1=CC=CC=C1)O)NC", "cid": 57617, "name": "Compound_57617", "mw": 179.26 }, { "smiles": "COC1=CC=C(C=C1)C(=O)OCC(CS)S", "cid": 57618, "name": "Compound_57618", "mw": 258.36 }, { "smiles": "CC1CSC(S1)(C)C2=CC=CC=C2", "cid": 57619, "name": "Compound_57619", "mw": 210.37 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)OCC(O3)C[NH+]4CCCCC4.[Cl-]", "cid": 57621, "name": "Compound_57621", "mw": 403.91 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)OCC(O3)CN4CCCCC4", "cid": 57622, "name": "Compound_57622", "mw": 367.45 }, { "smiles": "CCOC1CC[NH+](CC1)CCCN2C3=CC=CC=C3C4=CC=CC=C42.[Cl-]", "cid": 57623, "name": "Compound_57623", "mw": 372.94 }, { "smiles": "CCOC1CCN(CC1)CCCN2C3=CC=CC=C3C4=CC=CC=C42", "cid": 57624, "name": "Compound_57624", "mw": 336.48 }, { "smiles": "CC[N+](CC)(CC)CCN1CCN(CC1)CC[N+](CC)(CC)CC.[Br-].[Br-]", "cid": 57625, "name": "Compound_57625", "mw": 502.42 }, { "smiles": "CC1=NC(=CC=C1)CC2(C(=O)NC(=O)NC2=O)C", "cid": 57627, "name": "Compound_57627", "mw": 247.25 }, { "smiles": "CC1(OCC(O1)CO)C2=CC=C(C=C2)Br", "cid": 57628, "name": "Compound_57628", "mw": 273.13 }, { "smiles": "C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)NCCO", "cid": 57629, "name": "Compound_57629", "mw": 232.24 }, { "smiles": "CCCC(C(C1CCCCC1)C(=O)OCC[N+](C)(CC)CC)O.[Br-]", "cid": 57634, "name": "Compound_57634", "mw": 408.42 }, { "smiles": "C1=CC=NC(=C1)CC(P(=O)(O)O)P(=O)(O)O", "cid": 57637, "name": "Compound_57637", "mw": 267.11 }, { "smiles": "CCCOC1=C(C=C(C=C1I)C(=O)NCC(=O)O)I", "cid": 57638, "name": "Compound_57638", "mw": 489.05 }, { "smiles": "CC1=CC(=CC(=C1OCC=C)C)C#N", "cid": 57639, "name": "Compound_57639", "mw": 187.24 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)C2(CCCC2)O.[Br-]", "cid": 57640, "name": "Compound_57640", "mw": 420.43 }, { "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(=O)NCCBr", "cid": 57642, "name": "Compound_57642", "mw": 332.2 }, { "smiles": "CCCC[NH2+]C1=CC=C(C=C1)C(=O)NCC[NH+](CC)CC.[Cl-].[Cl-]", "cid": 57643, "name": "Compound_57643", "mw": 364.36 }, { "smiles": "CCCCNC1=CC=C(C=C1)C(=O)NCCN(CC)CC", "cid": 57644, "name": "Compound_57644", "mw": 291.44 }, { "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NN2CCC3CCN2CC3.COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NN2CCC3CCN2CC3.O", "cid": 57645, "name": "Compound_57645", "mw": 726.88 }, { "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NN2CCC3CCN2CC3", "cid": 57646, "name": "Compound_57646", "mw": 354.43 }, { "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NCCCN2CCC3CCN2CC3", "cid": 57647, "name": "Compound_57647", "mw": 396.51 }, { "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NCCCC2C3CCN(N2)CC3", "cid": 57648, "name": "Compound_57648", "mw": 382.49 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C=CC=C(C#N)C#N", "cid": 57649, "name": "Compound_57649", "mw": 299.33 }, { "smiles": "CC1=CC(=C(C=C1)C=CC=C(C#N)C#N)NC(=O)C2=CC=CC=C2", "cid": 57650, "name": "Compound_57650", "mw": 313.36 }, { "smiles": "CCCC1=CC(=CC(=C1OCC[NH+](CC)CC)CCC)C(=O)N.[Cl-]", "cid": 57651, "name": "Compound_57651", "mw": 356.94 }, { "smiles": "CCCC1=CC(=CC(=C1OCCN(CC)CC)CCC)C(=O)N", "cid": 57652, "name": "Compound_57652", "mw": 320.48 }, { "smiles": "CCN(CC)CCN(C1=CC=CC=C1NC(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3", "cid": 57653, "name": "Compound_57653", "mw": 415.54 }, { "smiles": "CC[NH+](CC)CCN(CC1=CC=CC=N1)C(=O)C2=CC=CC=C2.[Cl-]", "cid": 57654, "name": "Compound_57654", "mw": 347.89 }, { "smiles": "CCN(CC)CCN(CC1=CC=CC=N1)C(=O)C2=CC=CC=C2", "cid": 57655, "name": "Compound_57655", "mw": 311.43 }, { "smiles": "CC[NH+](CC)CCN(CC1=CN=CC=C1)C(=O)C2=CC=CC=C2.[Cl-]", "cid": 57656, "name": "Compound_57656", "mw": 347.89 }, { "smiles": "CCN(CC)CCN(CC1=CN=CC=C1)C(=O)C2=CC=CC=C2", "cid": 57657, "name": "Compound_57657", "mw": 311.43 }, { "smiles": "CC[NH+](CC)CCN(CC1=CC=NC=C1)C(=O)C2=CC=CC=C2.[Cl-]", "cid": 57658, "name": "Compound_57658", "mw": 347.89 }, { "smiles": "CCN(CC)CCN(CC1=CC=NC=C1)C(=O)C2=CC=CC=C2", "cid": 57659, "name": "Compound_57659", "mw": 311.43 }, { "smiles": "CCCC1=CC(=CC(=C1OCC)CCC)C(=O)N", "cid": 57660, "name": "Compound_57660", "mw": 249.35 }, { "smiles": "CCCC1=CC(=CC(=C1O)CCC)C(=O)N", "cid": 57661, "name": "Compound_57661", "mw": 221.3 }, { "smiles": "CCCC1=CC(=CC(=C1OCCC)CCC)C(=O)N", "cid": 57662, "name": "Compound_57662", "mw": 263.38 }, { "smiles": "CCCCCCCOC1=CC=CC=C1C(=O)N", "cid": 57663, "name": "Compound_57663", "mw": 235.33 }, { "smiles": "CCCC(C)C1(C(=O)NC(=O)NC1=O)CC(CI)O", "cid": 57664, "name": "Compound_57664", "mw": 382.2 }, { "smiles": "CC1(OCC(O1)CO)C2=CC=C(C=C2)OC", "cid": 57665, "name": "Compound_57665", "mw": 224.26 }, { "smiles": "CC[NH+](CC)CCOC(=O)N(C1=CC=CC=C1)C2=CC=C(C=C2)OCC.[Cl-]", "cid": 57667, "name": "Compound_57667", "mw": 392.93 }, { "smiles": "CCN(CC)CCOC(=O)N(C1=CC=CC=C1)C2=CC=C(C=C2)OCC", "cid": 57668, "name": "Compound_57668", "mw": 356.47 }, { "smiles": "COC1=CC=C(C=C1)C=NNC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)Cl", "cid": 57670, "name": "Compound_57670", "mw": 407.86 }, { "smiles": "COC1=C(C=C(C=C1)C=NNC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)Cl)OC", "cid": 57678, "name": "Compound_57678", "mw": 437.88 }, { "smiles": "CN(C)C1=CC=C(C=C1)C=NNC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)Cl", "cid": 57680, "name": "Compound_57680", "mw": 420.9 }, { "smiles": "COC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)NN=CC3=CC(=C(C=C3)OC)OC", "cid": 57683, "name": "Compound_57683", "mw": 433.46 }, { "smiles": "C1=COC(=C1)C=NNC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)Cl", "cid": 57687, "name": "Compound_57687", "mw": 367.79 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C=NNC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)Cl", "cid": 57688, "name": "Compound_57688", "mw": 422.83 }, { "smiles": "CC1=CC=CN2C1=NC=C(C2=O)C3=NNN=N3", "cid": 57697, "name": "Compound_57697", "mw": 228.22 }, { "smiles": "C[NH+](CCC1COC2=CC=CC=C2O1)CCCl.[Cl-]", "cid": 57698, "name": "Compound_57698", "mw": 292.21 }, { "smiles": "CN(CCC1COC2=CC=CC=C2O1)CCCl", "cid": 57699, "name": "Compound_57699", "mw": 255.74 }, { "smiles": "C1C(OC2=CC=CC=C2O1)CC[NH3+].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", "cid": 57700, "name": "Compound_57700", "mw": 408.32 }, { "smiles": "CCN(CC)CCNCC1=CC(=CC2=C1OCOC2)Cl", "cid": 57701, "name": "Compound_57701", "mw": 298.81 }, { "smiles": "CC[NH+](CCCl)CC1COC2=CC(=C(C=C2O1)Cl)Cl.[Cl-]", "cid": 57702, "name": "Compound_57702", "mw": 361.1 }, { "smiles": "CCN(CCCl)CC1COC2=CC(=C(C=C2O1)Cl)Cl", "cid": 57703, "name": "Compound_57703", "mw": 324.63 }, { "smiles": "CC[NH2+]CC1COC2=C(O1)C(=CC=C2)OC.[Cl-]", "cid": 57704, "name": "Compound_57704", "mw": 259.73 }, { "smiles": "CCNCC1COC2=C(O1)C(=CC=C2)OC", "cid": 57705, "name": "Compound_57705", "mw": 223.27 }, { "smiles": "CC(C)(CCC(C)(C)NCC1COC2=CC=CC=C2O1)CCNCC3COC4=CC=CC=C4O3", "cid": 57706, "name": "Compound_57706", "mw": 468.64 }, { "smiles": "C[NH+](CCCC1COC2=CC=CC=C2O1)CCCl.[Cl-]", "cid": 57707, "name": "Compound_57707", "mw": 306.23 }, { "smiles": "CN(CCCC1COC2=CC=CC=C2O1)CCCl", "cid": 57708, "name": "Compound_57708", "mw": 269.77 }, { "smiles": "CC1=COC2=CC(=C(C=C2O1)Cl)Cl", "cid": 57709, "name": "Compound_57709", "mw": 217.05 }, { "smiles": "CC[NH+](CC)CCOCCC1(OC2=C(O1)C=C(C=C2)Cl)C.C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O", "cid": 57710, "name": "Compound_57710", "mw": 505.95 }, { "smiles": "CC[NH+](CC)CCOCCC1(OC2=C(O1)C=C(C=C2)C)C.C(C(=O)O)C(CO)(C(=O)O)C(=O)[O-]", "cid": 57711, "name": "Compound_57711", "mw": 485.53 }, { "smiles": "CCN(CC)CCOCCC1(OC2=C(O1)C=C(C=C2)C)C", "cid": 57712, "name": "Compound_57712", "mw": 293.41 }, { "smiles": "CC[NH+](CC)CCOCCC1(OC2=C(O1)C(=CC=C2)OC)C.C(C(=O)O)C(CO)(C(=O)O)C(=O)[O-]", "cid": 57713, "name": "Compound_57713", "mw": 501.53 }, { "smiles": "CCN(CC)CCOCCC1(OC2=C(O1)C(=CC=C2)OC)C", "cid": 57714, "name": "Compound_57714", "mw": 309.41 }, { "smiles": "CC[NH+](CC)CCOCCC1(OC2=CC=CC=C2O1)C.C(C(=O)O)C(CO)(C(=O)O)C(=O)[O-]", "cid": 57715, "name": "Compound_57715", "mw": 471.5 }, { "smiles": "CCN(CC)CCOCCC1(OC2=CC=CC=C2O1)C", "cid": 57716, "name": "Compound_57716", "mw": 279.38 }, { "smiles": "CC[NH+](CC)CCOCCC1(OC2=CC=CC=C2O1)C3=CC=CC=C3.C(C(=O)O)C(CO)(C(=O)O)C(=O)[O-]", "cid": 57717, "name": "Compound_57717", "mw": 533.57 }, { "smiles": "CCN(CC)CCOCCC1(OC2=CC=CC=C2O1)C3=CC=CC=C3", "cid": 57718, "name": "Compound_57718", "mw": 341.45 }, { "smiles": "CC[NH+](CC)CCSCCC1(OC2=CC=CC=C2O1)C.C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O", "cid": 57719, "name": "Compound_57719", "mw": 487.57 }, { "smiles": "CCN(CC)CCSCCC1(OC2=CC=CC=C2O1)C", "cid": 57720, "name": "Compound_57720", "mw": 295.45 }, { "smiles": "CC[NH+](CC)CCCOCCC1(OC2=CC=CC=C2O1)C.C(C(=O)O)C(CO)(C(=O)O)C(=O)[O-]", "cid": 57721, "name": "Compound_57721", "mw": 485.53 }, { "smiles": "CCN(CC)CCCOCCC1(OC2=CC=CC=C2O1)C", "cid": 57722, "name": "Compound_57722", "mw": 293.41 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCOCC[NH+]3CCCCC3.C(C(=O)O)C(CO)(C(=O)O)C(=O)[O-]", "cid": 57723, "name": "Compound_57723", "mw": 483.51 }, { "smiles": "CC1(OC2=CC=CC=C2O1)CCOCCN3CCCCC3", "cid": 57724, "name": "Compound_57724", "mw": 291.39 }, { "smiles": "C1=CC2=C3C(=C1)C4=C(C3=CC=C2)C=C5C(C(C=CC5=C4)O)O", "cid": 57725, "name": "Compound_57725", "mw": 286.33 }, { "smiles": "CCN(CC)CCOC(=O)NC1=CC2=CC=CC=C2O1", "cid": 57726, "name": "Compound_57726", "mw": 276.34 }, { "smiles": "CC1=C2C3=CC=CC=C3C(=CC2=C(C4=CC=CC=C14)OC(=O)C)F", "cid": 57727, "name": "Compound_57727", "mw": 318.35 }, { "smiles": "CCCCCOC1=C(C=CC(=C1)N)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 57728, "name": "Compound_57728", "mw": 358.91 }, { "smiles": "CCCCCOC1=C(C=CC(=C1)N)C(=O)OCCN(CC)CC", "cid": 57729, "name": "Compound_57729", "mw": 322.45 }, { "smiles": "CCCCCOC1=C(C=CC(=C1)N)C(=O)SCC[NH+](CC)CC.[Cl-]", "cid": 57730, "name": "Compound_57730", "mw": 374.98 }, { "smiles": "CCCCCOC1=C(C=CC(=C1)N)C(=O)SCCN(CC)CC", "cid": 57731, "name": "Compound_57731", "mw": 338.52 }, { "smiles": "CCOC(=O)C1=C(C=CC(=C1)N)OCCC[NH+]2CCCCC2.[Cl-]", "cid": 57732, "name": "Compound_57732", "mw": 342.87 }, { "smiles": "CCOC(=O)C1=C(C=CC(=C1)N)OCCCN2CCCCC2", "cid": 57733, "name": "Compound_57733", "mw": 306.41 }, { "smiles": "CCCOC1=C(C=CC(=C1)C(=O)OCC[NH+](CC)CC)N.[Cl-]", "cid": 57734, "name": "Compound_57734", "mw": 330.86 }, { "smiles": "CCCOC1=C(C=CC(=C1)C(=O)OCCN(CC)CC)N", "cid": 57735, "name": "Compound_57735", "mw": 294.39 }, { "smiles": "CCCOC1=C(C=CC(=C1)[NH3+])C(=O)OCCC[NH+](CC)CC.[Cl-].[Cl-]", "cid": 57736, "name": "Compound_57736", "mw": 381.34 }, { "smiles": "CCCOC1=C(C=CC(=C1)N)C(=O)OCCCN(CC)CC", "cid": 57737, "name": "Compound_57737", "mw": 308.42 }, { "smiles": "CCCOC1=C(C=CC(=C1)[NH3+])C(=O)OCC[NH+](C)C.[Cl-].[Cl-]", "cid": 57738, "name": "Compound_57738", "mw": 339.26 }, { "smiles": "CCCOC1=C(C=CC(=C1)N)C(=O)OCCN(C)C", "cid": 57739, "name": "Compound_57739", "mw": 266.34 }, { "smiles": "CCCOC1=C(C=CC(=C1)[NH3+])C(=O)OCCC[NH+]2CCCCC2.[Cl-].[Cl-]", "cid": 57740, "name": "Compound_57740", "mw": 393.36 }, { "smiles": "CCCOC1=C(C=CC(=C1)N)C(=O)OCCCN2CCCCC2", "cid": 57741, "name": "Compound_57741", "mw": 320.43 }, { "smiles": "CCCOC1=C(C=CC(=C1)N)C(=O)SCC[NH+](CC)CC.OP(=O)(O)[O-]", "cid": 57742, "name": "Compound_57742", "mw": 408.46 }, { "smiles": "CCCOC1=C(C=CC(=C1)N)C(=O)SCCN(CC)CC", "cid": 57743, "name": "Compound_57743", "mw": 310.46 }, { "smiles": "CCCCNC1=CC(=C(C=C1)C(=O)OCCN(C)C)OCC2=CC=CC=C2", "cid": 57744, "name": "Compound_57744", "mw": 370.49 }, { "smiles": "CCCCNC1=CC(=C(C=C1)C(=O)OCCCN2CCCCC2)OCCCC", "cid": 57746, "name": "Compound_57746", "mw": 390.57 }, { "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OCC(C[NH3+])O.[Cl-]", "cid": 57747, "name": "Compound_57747", "mw": 302.8 }, { "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OCC(CN)O", "cid": 57748, "name": "Compound_57748", "mw": 266.34 }, { "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OCC[NH+](C)C.[Br-]", "cid": 57749, "name": "Compound_57749", "mw": 345.28 }, { "smiles": "CCCC[NH2+]C1=CC(=C(C=C1)C(=O)OCCC[NH+]2CCCCC2)OCC.[Cl-].[Cl-]", "cid": 57750, "name": "Compound_57750", "mw": 435.44 }, { "smiles": "CCCCNC1=CC(=C(C=C1)C(=O)OCCCN2CCCCC2)OCC", "cid": 57751, "name": "Compound_57751", "mw": 362.51 }, { "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OCC(C[NH+]2CCOCC2)O.[Cl-]", "cid": 57752, "name": "Compound_57752", "mw": 372.89 }, { "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OCC(CN2CCOCC2)O", "cid": 57753, "name": "Compound_57753", "mw": 336.43 }, { "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OCC(CNC2=CC=CC=C2)O", "cid": 57755, "name": "Compound_57755", "mw": 342.44 }, { "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OCC(C[NH+]2CCCC2)O.[Cl-]", "cid": 57756, "name": "Compound_57756", "mw": 356.89 }, { "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OCC(CN2CCCC2)O", "cid": 57757, "name": "Compound_57757", "mw": 320.43 }, { "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OCCC[NH+]2CCCCC2.[Cl-]", "cid": 57758, "name": "Compound_57758", "mw": 354.92 }, { "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2", "cid": 57759, "name": "Compound_57759", "mw": 318.46 }, { "smiles": "CCCC[NH2+]C1=CC(=C(C=C1)C(=O)OCC[NH+](CC)CC)OCCC.[Cl-].[Cl-]", "cid": 57760, "name": "Compound_57760", "mw": 423.43 }, { "smiles": "CCCCNC1=CC(=C(C=C1)C(=O)OCCN(CC)CC)OCCC", "cid": 57761, "name": "Compound_57761", "mw": 350.5 }, { "smiles": "CCCC1=CC(=CC(=C1OCC(=O)O)CCC)C(=O)O", "cid": 57762, "name": "Compound_57762", "mw": 280.32 }, { "smiles": "CN(C)C1=CC=C(C=C1)CNNC(=O)C2=CC=C(C=C2)Cl", "cid": 57763, "name": "Compound_57763", "mw": 303.79 }, { "smiles": "C#CC(C1CCCCC1)OC(=O)C2=CC=CC=C2", "cid": 57764, "name": "Compound_57764", "mw": 242.32 }, { "smiles": "C=CCC1=CC(=CC(=C1O)CC=C)C(=O)O", "cid": 57765, "name": "Compound_57765", "mw": 218.25 }, { "smiles": "CCOC(=O)C1=CC(=C(C(=C1)CC=C)O)CC=C", "cid": 57766, "name": "Compound_57766", "mw": 246.31 }, { "smiles": "CCCOC1=C(C=C(C=C1CC=C)C(=O)O)CC=C", "cid": 57767, "name": "Compound_57767", "mw": 260.33 }, { "smiles": "CCCC1=CC(=CC(=C1OCC[NH+](CC)CC)CCC)C(=O)O.[Cl-]", "cid": 57768, "name": "Compound_57768", "mw": 357.92 }, { "smiles": "CCCC1=CC(=CC(=C1OCCN(CC)CC)CCC)C(=O)O", "cid": 57769, "name": "Compound_57769", "mw": 321.46 }, { "smiles": "CC(C)NNC(=O)C1=CC(=CC(=C1)OC)OC", "cid": 57770, "name": "Compound_57770", "mw": 238.29 }, { "smiles": "CN(C)C1=CC=C(C=C1)CNNC(=O)C2=CC=CC=C2", "cid": 57771, "name": "Compound_57771", "mw": 269.35 }, { "smiles": "CCCOC1=C(C=C(C=C1C)C(=O)OCC)C", "cid": 57772, "name": "Compound_57772", "mw": 236.31 }, { "smiles": "CC1=C(C(=CC=C1)C)C(=O)OCCN2CCCC2", "cid": 57773, "name": "Compound_57773", "mw": 247.34 }, { "smiles": "CCCC1=CC(=CC(=C1OCC2=CC=CC=C2)CCC)C(=O)O", "cid": 57774, "name": "Compound_57774", "mw": 312.41 }, { "smiles": "C1=CC(=CC=C1N)OCCCCCNC=O", "cid": 57775, "name": "Compound_57775", "mw": 222.29 }, { "smiles": "CC[NH+](CC)CCCN(C(C)C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 57776, "name": "Compound_57776", "mw": 389.97 }, { "smiles": "CCN(CC)CCCN(C(C)C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)N", "cid": 57777, "name": "Compound_57777", "mw": 353.51 }, { "smiles": "CC[NH+](CC)CCCN(CC1=CC=C(C=C1)OC)C(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 57778, "name": "Compound_57778", "mw": 405.97 }, { "smiles": "CCN(CC)CCCN(CC1=CC=C(C=C1)OC)C(=O)C2=CC=C(C=C2)N", "cid": 57779, "name": "Compound_57779", "mw": 369.51 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)OCC(O3)C[NH+]4CCOCC4.[Cl-]", "cid": 57780, "name": "Compound_57780", "mw": 405.88 }, { "smiles": "COC1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)OCC(O3)CN4CCOCC4", "cid": 57781, "name": "Compound_57781", "mw": 369.42 }, { "smiles": "CC(CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O", "cid": 57782, "name": "Compound_57782", "mw": 280.33 }, { "smiles": "C1=CC2=C3C(=C1)C4=C(C3=CC=C2)C5=C(C=C4)C(C(C=C5)O)O", "cid": 57783, "name": "Compound_57783", "mw": 286.33 }, { "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OC2CC[NH+](CC2)C.CS(=O)(=O)[O-]", "cid": 57784, "name": "Compound_57784", "mw": 386.51 }, { "smiles": "COC1=CC2=C(C=C1)N=C(S2)NC3=NCCO3", "cid": 57785, "name": "Compound_57785", "mw": 249.29 }, { "smiles": "C1=CC=C2C(=C1)N=C(S2)C=C(C(F)(F)F)C(F)(F)F", "cid": 57786, "name": "Compound_57786", "mw": 297.22 }, { "smiles": "CC12CCCCC1=C(C(S2)(F)F)F", "cid": 57787, "name": "Compound_57787", "mw": 208.25 }, { "smiles": "CC12CCCCC1SC(C2(F)F)(F)F", "cid": 57788, "name": "Compound_57788", "mw": 228.25 }, { "smiles": "CNC(=O)ON=C1CCCC2=C1C=CS2", "cid": 57789, "name": "Compound_57789", "mw": 224.28 }, { "smiles": "CN(C)CCNC(=O)C1=C2CSC3=C(C2=NO1)C=CC=C3F", "cid": 57790, "name": "Compound_57790", "mw": 321.38 }, { "smiles": "CCOCCN(C1=CC(=CC=C1)OC)C(=O)CCl", "cid": 57791, "name": "Compound_57791", "mw": 271.74 }, { "smiles": "CCCC[NH2+]C1=CC(=C(C=C1)C(=O)OCCC[NH+]2CCCCC2)OCCC.[Cl-].[Cl-]", "cid": 57792, "name": "Compound_57792", "mw": 449.46 }, { "smiles": "CCCCNC1=CC(=C(C=C1)C(=O)OCCCN2CCCCC2)OCCC", "cid": 57793, "name": "Compound_57793", "mw": 376.54 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C=CC(=C2CN(C)C)O)C.C(C(C(=O)O)O)(C(=O)O)O", "cid": 57794, "name": "Compound_57794", "mw": 427.41 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C=CC(=C2CN(C)C)O)C", "cid": 57795, "name": "Compound_57795", "mw": 277.32 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)C[NH+](C)C)SC3=CC=C(C=C3)C.[Cl-]", "cid": 57796, "name": "Compound_57796", "mw": 421.95 }, { "smiles": "CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN(C)C)SC3=CC=C(C=C3)C", "cid": 57797, "name": "Compound_57797", "mw": 385.49 }, { "smiles": "CC[NH+](CC)CC1=C(C2=C(O1)C=C(C=C2)OC)C3=CC=CC=C3.[Cl-]", "cid": 57798, "name": "Compound_57798", "mw": 345.87 }, { "smiles": "CCN(CC)CC1=C(C2=C(O1)C=C(C=C2)OC)C3=CC=CC=C3", "cid": 57799, "name": "Compound_57799", "mw": 309.41 }, { "smiles": "C1=CC=C(C=C1)CNCC2=C(C=CC3=C2C(=C(O3)Br)C4=CC=CC=C4)O", "cid": 57800, "name": "Compound_57800", "mw": 408.3 }, { "smiles": "CCN(CC)CC1=CC2=C(C=C(O2)C3=CC=CC=C3)C(=C1O)Br", "cid": 57801, "name": "Compound_57801", "mw": 374.28 }, { "smiles": "CC1(CC2=C(O1)C=CC=C2OC(=O)N)C", "cid": 57802, "name": "Compound_57802", "mw": 207.23 }, { "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NO)C", "cid": 57803, "name": "Compound_57803", "mw": 223.23 }, { "smiles": "C[NH+](C)CCC1CCC2=C(C1)C3=C(O2)C=C[NH+]=C3.[Cl-].[Cl-]", "cid": 57804, "name": "Compound_57804", "mw": 317.26 }, { "smiles": "CN(C)CCC1CCC2=C(C1)C3=C(O2)C=CN=C3", "cid": 57805, "name": "Compound_57805", "mw": 244.34 }, { "smiles": "C[NH+](C)CCCC1CCC2=C(C1)C3=C(O2)C=C[NH+]=C3.[Cl-].[Cl-]", "cid": 57806, "name": "Compound_57806", "mw": 331.29 }, { "smiles": "CN(C)CCCC1CCC2=C(C1)C3=C(O2)C=CN=C3", "cid": 57807, "name": "Compound_57807", "mw": 258.36 }, { "smiles": "CCCC1=C(C(=CC(=C1)C(=O)OCC)CC=C)O", "cid": 57808, "name": "Compound_57808", "mw": 248.32 }, { "smiles": "C=CCC1=CC(=CC(=C1OCC=C)CC=C)C(=O)O", "cid": 57809, "name": "Compound_57809", "mw": 258.32 }, { "smiles": "CCOC(=O)C1=CC(=C(C(=C1)CC=C)OCC=C)CC=C", "cid": 57810, "name": "Compound_57810", "mw": 286.37 }, { "smiles": "CCOC(=O)C1=CC(=C(C(=C1)C(C)C)OCC=C)C(C)C", "cid": 57811, "name": "Compound_57811", "mw": 290.4 }, { "smiles": "CCOC(=O)C1=CC(=C(C(=C1)C)OCC=C)C", "cid": 57812, "name": "Compound_57812", "mw": 234.29 }, { "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C(=O)O", "cid": 57813, "name": "Compound_57813", "mw": 262.35 }, { "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C(=O)NC2=CC=C(C=C2)C(=O)O", "cid": 57814, "name": "Compound_57814", "mw": 381.47 }, { "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 57815, "name": "Compound_57815", "mw": 397.99 }, { "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C(=O)OCCN(CC)CC", "cid": 57816, "name": "Compound_57816", "mw": 361.53 }, { "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C(=O)OCC", "cid": 57817, "name": "Compound_57817", "mw": 290.4 }, { "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C(=O)OCCO", "cid": 57818, "name": "Compound_57818", "mw": 306.4 }, { "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C(=O)OC", "cid": 57819, "name": "Compound_57819", "mw": 276.38 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C=C(C=C1)N)OCC2=CC=CC=C2.[Cl-]", "cid": 57820, "name": "Compound_57820", "mw": 378.9 }, { "smiles": "CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)OCC2=CC=CC=C2", "cid": 57821, "name": "Compound_57821", "mw": 342.44 }, { "smiles": "CCN(CC)CCCOC(=O)C1=C(C=C(C=C1)N)OCC2=CC=CC=C2", "cid": 57822, "name": "Compound_57822", "mw": 356.47 }, { "smiles": "C[NH+](C)CCOC(=O)C1=C(C=C(C=C1)N)OCC2=CC=CC=C2.OP(=O)(O)[O-]", "cid": 57823, "name": "Compound_57823", "mw": 412.38 }, { "smiles": "CN(C)CCOC(=O)C1=C(C=C(C=C1)N)OCC2=CC=CC=C2", "cid": 57824, "name": "Compound_57824", "mw": 314.38 }, { "smiles": "C1CC[NH+](CC1)CCCOC(=O)C2=C(C=C(C=C2)N)OCC3=CC=CC=C3.OP(=O)(O)[O-]", "cid": 57825, "name": "Compound_57825", "mw": 466.47 }, { "smiles": "C1CCN(CC1)CCCOC(=O)C2=C(C=C(C=C2)N)OCC3=CC=CC=C3", "cid": 57826, "name": "Compound_57826", "mw": 368.48 }, { "smiles": "CCCCOC1=C(C=CC(=C1)[NH3+])C(=O)OCCC[NH+](CC)CC.[Cl-].[Cl-]", "cid": 57827, "name": "Compound_57827", "mw": 395.37 }, { "smiles": "CCCCOC1=C(C=CC(=C1)N)C(=O)OCCCN(CC)CC", "cid": 57828, "name": "Compound_57828", "mw": 322.45 }, { "smiles": "CC(C)CCOC1CC1(Cl)Cl", "cid": 57829, "name": "Compound_57829", "mw": 197.1 }, { "smiles": "C1CC[NH+](C1)CCC(=O)C2CCC3=C(C2)C4=C(O3)C=CN=C4.[Cl-]", "cid": 57830, "name": "Compound_57830", "mw": 334.85 }, { "smiles": "C1CCN(C1)CCC(=O)C2CCC3=C(C2)C4=C(O3)C=CN=C4", "cid": 57831, "name": "Compound_57831", "mw": 298.39 }, { "smiles": "CCCCOC1=CC=C(C=C1)NCC(=O)O", "cid": 57832, "name": "Compound_57832", "mw": 223.27 }, { "smiles": "CNC(=O)OCC(COC1=CC=CC=C1OC)O", "cid": 57833, "name": "Compound_57833", "mw": 255.27 }, { "smiles": "C1=CC=C2C(=C1)C=CC=C2NC3=NC=CO3", "cid": 57834, "name": "Compound_57834", "mw": 210.24 }, { "smiles": "CN1C(=O)C2CCC3=CC=CC=C3C2C1=O", "cid": 57835, "name": "Compound_57835", "mw": 215.25 }, { "smiles": "CCCCN(CCCC)C(=O)OCC[N+](CC)(CC)CC1=CC=CC=C1.[Br-]", "cid": 57836, "name": "Compound_57836", "mw": 443.47 }, { "smiles": "CC1=C2C(=CC3=CC=CC=C13)C=CC4=C2C=CC5=C4O5", "cid": 57838, "name": "Compound_57838", "mw": 256.3 }, { "smiles": "C1CC2CC1CC2NC(C(C3=CC=C(C=C3)N)O)N", "cid": 57839, "name": "Compound_57839", "mw": 261.37 }, { "smiles": "CCN(CC)CCNCC(C1=CC=C(C=C1)Cl)O", "cid": 57840, "name": "Compound_57840", "mw": 270.8 }, { "smiles": "C1=CC=C(C=C1)C(CC2(C(C(C2(F)F)(F)F)(F)F)O)O", "cid": 57841, "name": "Compound_57841", "mw": 300.2 }, { "smiles": "CC1=C(C(=CC=C1)CO)NC(=O)NCCCl", "cid": 57842, "name": "Compound_57842", "mw": 242.71 }, { "smiles": "C1CC[NH+](CC1)C2(CCCC2)C(C3=CC=CC=C3)O.[Cl-]", "cid": 57843, "name": "Compound_57843", "mw": 295.85 }, { "smiles": "C1CCN(CC1)C2(CCCC2)C(C3=CC=CC=C3)O", "cid": 57844, "name": "Compound_57844", "mw": 259.39 }, { "smiles": "CN(C)CCOC1=C(C=C(C=C1OC)CC=C)CN", "cid": 57845, "name": "Compound_57845", "mw": 264.37 }, { "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)CN(CCCl)CCCl", "cid": 57846, "name": "Compound_57846", "mw": 379.34 }, { "smiles": "CC(C1=CC=CC=C1)[NH+](CCCl)CCCl.[Cl-]", "cid": 57847, "name": "Compound_57847", "mw": 282.64 }, { "smiles": "CC(C1=CC=CC=C1)N(CCCl)CCCl", "cid": 57848, "name": "Compound_57848", "mw": 246.18 }, { "smiles": "CCN(CCI)CC1=CC=C(C=C1)Cl", "cid": 57849, "name": "Compound_57849", "mw": 323.61 }, { "smiles": "CC[NH+](CCI)CC1=CC=C(C=C1)Cl.[I-]", "cid": 57850, "name": "Compound_57850", "mw": 451.52 }, { "smiles": "CCN(CC)C(CCC1=CC=CC=C1Cl)C2=CC=CC=C2", "cid": 57851, "name": "Compound_57851", "mw": 301.86 }, { "smiles": "CCN(CC)C(CCC1=CC=C(C=C1)Cl)C2=CC=CC=C2", "cid": 57852, "name": "Compound_57852", "mw": 301.86 }, { "smiles": "CN(C)C(CCC1=CC=C(C=C1)Cl)C2=CC=CC=C2", "cid": 57853, "name": "Compound_57853", "mw": 273.81 }, { "smiles": "CCN(CC)C(CCC1=CC=CC=C1)C2=CC=CC=C2", "cid": 57854, "name": "Compound_57854", "mw": 267.42 }, { "smiles": "CC(C)(C1=CC=CC=C1)NC2=NCCO2", "cid": 57855, "name": "Compound_57855", "mw": 204.27 }, { "smiles": "CC(C)C(C1=CC=CC=C1)NC2=NCCO2", "cid": 57856, "name": "Compound_57856", "mw": 218.3 }, { "smiles": "CN1CCN(CC1)CCCC2CCC3=C(C2)C4=C(O3)C=CN=C4.Cl.Cl.Cl", "cid": 57857, "name": "Compound_57857", "mw": 422.83 }, { "smiles": "CN1CCN(CC1)CCCC2CCC3=C(C2)C4=C(O3)C=CN=C4", "cid": 57858, "name": "Compound_57858", "mw": 313.44 }, { "smiles": "CCN(CC)CCNC(=O)[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3", "cid": 57862, "name": "Compound_57862", "mw": 354.45 }, { "smiles": "CC[NH+](CC)CCOCCOC(=O)[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3.C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O", "cid": 57863, "name": "Compound_57863", "mw": 591.61 }, { "smiles": "CCN(CC)CCOCCOC(=O)[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3", "cid": 57864, "name": "Compound_57864", "mw": 399.49 }, { "smiles": "C1COCC[NH+]1CCOCCOC(=O)[C@H]2[C@@H](OC3=CC=CC=C3O2)C4=CC=CC=C4.[Cl-]", "cid": 57865, "name": "Compound_57865", "mw": 449.93 }, { "smiles": "C[NH+](CCCl)CC1COC2=CC=CC=C2O1.[Cl-]", "cid": 57867, "name": "Compound_57867", "mw": 278.18 }, { "smiles": "CN(CCCl)CC1COC2=CC=CC=C2O1", "cid": 57868, "name": "Compound_57868", "mw": 241.72 }, { "smiles": "CCCCCCCNNC(=O)C1=NOC(=C1)C", "cid": 57869, "name": "Compound_57869", "mw": 239.32 }, { "smiles": "CC[N+](C)(CC)CC(=O)NC1=CC(=C(C=C1C)C)NC(=O)C[N+](C)(CC)CC.[I-].[I-]", "cid": 57870, "name": "Compound_57870", "mw": 646.4 }, { "smiles": "C1COC(=N1)NC2=CC=CC=C2C3=CC=CC=C3", "cid": 57873, "name": "Compound_57873", "mw": 238.29 }, { "smiles": "CCN(CC)CCOC1=C(C=CC=C1C(=O)N)C2=CC=CC=C2", "cid": 57874, "name": "Compound_57874", "mw": 312.41 }, { "smiles": "CCCC1=CC(=CC(=C1OCC[NH+](CC)CC)CCC)C(=O)OCC.[Cl-]", "cid": 57876, "name": "Compound_57876", "mw": 385.98 }, { "smiles": "CCCC1=CC(=CC(=C1OCCN(CC)CC)CCC)C(=O)OCC", "cid": 57877, "name": "Compound_57877", "mw": 349.52 }, { "smiles": "CCCC1=CC(=CC(=C1OCC)CCC)C(=O)O", "cid": 57878, "name": "Compound_57878", "mw": 250.34 }, { "smiles": "CCCC1=CC(=CC(=C1OCC)CCC)C(=O)OCC", "cid": 57879, "name": "Compound_57879", "mw": 278.39 }, { "smiles": "CCCC1=CC(=CC(=C1O)CCC)C(=O)O", "cid": 57880, "name": "Compound_57880", "mw": 222.28 }, { "smiles": "CCCC1=CC(=CC(=C1O)CCC)C(=O)OCC", "cid": 57881, "name": "Compound_57881", "mw": 250.34 }, { "smiles": "CCCC1=CC(=CC(=C1OC(=O)N(CC)CC)CCC)C(=O)OCC", "cid": 57882, "name": "Compound_57882", "mw": 349.47 }, { "smiles": "CCCC1=CC(=CC(=C1OCCC)CCC)C(=O)O", "cid": 57883, "name": "Compound_57883", "mw": 264.36 }, { "smiles": "CCNC1=CC=C(C=C1)C(=O)OCC(C[NH+]2CCCC2)O.[Cl-]", "cid": 57884, "name": "Compound_57884", "mw": 328.84 }, { "smiles": "CCNC1=CC=C(C=C1)C(=O)OCC(CN2CCCC2)O", "cid": 57885, "name": "Compound_57885", "mw": 292.38 }, { "smiles": "C1=CC=C(C=C1)[As](C2=CC=CC=C2C(=O)O)O", "cid": 57886, "name": "Compound_57886", "mw": 290.15 }, { "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(C[NH+](C)CC2=CC=CC=C2)O.[Cl-]", "cid": 57887, "name": "Compound_57887", "mw": 392.93 }, { "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(CN(C)CC2=CC=CC=C2)O", "cid": 57888, "name": "Compound_57888", "mw": 356.47 }, { "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(C[NH+](CC)CC)O.[Cl-]", "cid": 57889, "name": "Compound_57889", "mw": 344.88 }, { "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(CN(CC)CC)O", "cid": 57890, "name": "Compound_57890", "mw": 308.42 }, { "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(C[NH2+]C)O.[Cl-]", "cid": 57891, "name": "Compound_57891", "mw": 302.8 }, { "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(CNC)O", "cid": 57892, "name": "Compound_57892", "mw": 266.34 }, { "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(C[NH+]2CCOCC2)O.[Cl-]", "cid": 57893, "name": "Compound_57893", "mw": 358.87 }, { "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(CN2CCOCC2)O", "cid": 57894, "name": "Compound_57894", "mw": 322.41 }, { "smiles": "C.CCCNC1=CC=C(C=C1)C(=O)OCC(C[NH+]2CCCCC2)O.[Cl-]", "cid": 57895, "name": "Compound_57895", "mw": 372.94 }, { "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(CN2CCCCC2)O", "cid": 57896, "name": "Compound_57896", "mw": 320.43 }, { "smiles": "CCC[NH2+]CC(COC(=O)C1=CC=C(C=C1)NCCC)O.[Cl-]", "cid": 57897, "name": "Compound_57897", "mw": 330.86 }, { "smiles": "CCCNCC(COC(=O)C1=CC=C(C=C1)NCCC)O", "cid": 57898, "name": "Compound_57898", "mw": 294.4 }, { "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(C[NH+]2CCCC2)O.[Cl-]", "cid": 57899, "name": "Compound_57899", "mw": 342.87 }, { "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(CN2CCCC2)O", "cid": 57900, "name": "Compound_57900", "mw": 306.41 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCN(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 57901, "name": "Compound_57901", "mw": 407.47 }, { "smiles": "CCCC1=CC(=CC(=C1CC(=C)C)CCC)C(=O)OCC", "cid": 57902, "name": "Compound_57902", "mw": 288.43 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(CC(C(F)(F)F)(C(F)(F)F)O)Cl", "cid": 57903, "name": "Compound_57903", "mw": 351.63 }, { "smiles": "CCC(C)([NH+](CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)OC)C4=NCCN4)O.[I-]", "cid": 57904, "name": "Compound_57904", "mw": 520.42 }, { "smiles": "CCC(C)(N(CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)OC)C4=NCCN4)O", "cid": 57905, "name": "Compound_57905", "mw": 392.5 }, { "smiles": "CCC(CO)NCCCC1=CC=C(C=C1)COC2=CC=CC=C2", "cid": 57906, "name": "Compound_57906", "mw": 313.44 }, { "smiles": "C1=CC=C(C=C1)CCC(C(F)(F)F)(C(F)(F)F)O", "cid": 57907, "name": "Compound_57907", "mw": 272.19 }, { "smiles": "CCC(C(=O)N1CCCCC1)[NH2+]C2=C3C=CC(=CC3=NC=C2)Cl.[Cl-]", "cid": 57908, "name": "Compound_57908", "mw": 368.31 }, { "smiles": "CCC(C(=O)N1CCCCC1)NC2=C3C=CC(=CC3=NC=C2)Cl", "cid": 57909, "name": "Compound_57909", "mw": 331.85 }, { "smiles": "C1=CC(=CC(=C1)Cl)C(C=C(C(F)(F)F)C(F)(F)F)O", "cid": 57911, "name": "Compound_57911", "mw": 304.62 }, { "smiles": "C1=CC=C(C(=C1)C(C=C(C(F)(F)F)C(F)(F)F)O)Cl", "cid": 57912, "name": "Compound_57912", "mw": 304.62 }, { "smiles": "CC=C(CO)CSC", "cid": 57913, "name": "Compound_57913", "mw": 132.23 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(C=C(C(F)(F)F)C(F)(F)F)O", "cid": 57914, "name": "Compound_57914", "mw": 315.17 }, { "smiles": "C1=CSC(=C1)C(C=C(C(F)(F)F)C(F)(F)F)O", "cid": 57915, "name": "Compound_57915", "mw": 276.2 }, { "smiles": "C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)C=C(C(F)(F)F)C(F)(F)F", "cid": 57916, "name": "Compound_57916", "mw": 368.28 }, { "smiles": "C1=COC(=C1)C(=O)C=C(C(F)(F)Cl)C(F)(F)Cl", "cid": 57917, "name": "Compound_57917", "mw": 291.03 }, { "smiles": "CCN(CC)C=CC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", "cid": 57919, "name": "Compound_57919", "mw": 293.41 }, { "smiles": "CCN(CC)C=CC(=O)C(C1=CC=CC=C1)C2=CC=CS2", "cid": 57921, "name": "Compound_57921", "mw": 299.44 }, { "smiles": "C1COCCN1C=CC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 57923, "name": "Compound_57923", "mw": 307.39 }, { "smiles": "C1CCN(CC1)C=CC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 57925, "name": "Compound_57925", "mw": 305.42 }, { "smiles": "C1CCN(C1)C=CC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", "cid": 57927, "name": "Compound_57927", "mw": 291.39 }, { "smiles": "C1=CC(=CC=C1C(=O)C=C(C(F)(F)F)C(F)(F)F)C(=O)C=C(C(F)(F)F)C(F)(F)F", "cid": 57930, "name": "Compound_57930", "mw": 458.2 }, { "smiles": "C1CCN(CC1)C=CC(=O)C(C2=CC=CC=C2)C3=CC=CS3", "cid": 57932, "name": "Compound_57932", "mw": 311.45 }, { "smiles": "C1=CSC(=C1)C(=NO)CC(C(F)(F)F)(C(F)(F)F)O", "cid": 57935, "name": "Compound_57935", "mw": 307.21 }, { "smiles": "CCC(CC)OC1=CC=C(C=C1)C(C)N", "cid": 57936, "name": "Compound_57936", "mw": 207.32 }, { "smiles": "C1CCC2C(C1)CCCC2NC3=NCCO3", "cid": 57937, "name": "Compound_57937", "mw": 222.33 }, { "smiles": "CCC(C(=O)NC1=C(N(C(=O)N(C1=O)C)C)C)N(C)C", "cid": 57938, "name": "Compound_57938", "mw": 282.34 }, { "smiles": "CCCC(=O)OC(C#C)C1CCCCC1", "cid": 57939, "name": "Compound_57939", "mw": 208.3 }, { "smiles": "CCN(C)C(C)CCC=C(C)C", "cid": 57940, "name": "Compound_57940", "mw": 169.31 }, { "smiles": "CC(C)CC[NH+]1CC2CCC(C1)CC2.[Br-]", "cid": 57941, "name": "Compound_57941", "mw": 276.26 }, { "smiles": "CC(C)CCN1CC2CCC(C1)CC2", "cid": 57942, "name": "Compound_57942", "mw": 195.35 }, { "smiles": "C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)[O-])I)I)I)C(=O)[O-])I.[Na+].[Na+]", "cid": 57943, "name": "Compound_57943", "mw": 1331.89 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].C(C[NH+](CCCl)CC(=O)N)[NH+](CCCl)CC(=O)N", "cid": 57944, "name": "Compound_57944", "mw": 757.41 }, { "smiles": "C(CN(CCCl)CC(=O)N)N(CCCl)CC(=O)N", "cid": 57945, "name": "Compound_57945", "mw": 299.2 }, { "smiles": "C1=CSC(=C1)C(=O)C2C3=C(C=CC(=C3)Cl)N(C2=O)C(=O)N", "cid": 57946, "name": "Compound_57946", "mw": 320.76 }, { "smiles": "CC(C1=CC=C(C=C1)OC2CCCC2)N", "cid": 57947, "name": "Compound_57947", "mw": 205.3 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CSCC[NH+](C)C.[Cl-]", "cid": 57948, "name": "Compound_57948", "mw": 323.29 }, { "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CSCCN(C)C", "cid": 57949, "name": "Compound_57949", "mw": 286.83 }, { "smiles": "CN(C)C1=CC=C(C=C1)C=CC2=NC=NC=C2", "cid": 57951, "name": "Compound_57951", "mw": 225.29 }, { "smiles": "C1CN=C(N1)C2CC2(C3=CC=CC=C3)C4=CC=CC=C4.C(CC(=O)O)C(=O)O", "cid": 57952, "name": "Compound_57952", "mw": 380.44 }, { "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C(=[NH2+])N.[Cl-]", "cid": 57953, "name": "Compound_57953", "mw": 296.84 }, { "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C(=N)N", "cid": 57954, "name": "Compound_57954", "mw": 260.38 }, { "smiles": "CCN(CC)CCN(C1=CC=CC=C1N)C(=O)C2=CC=C(C=C2)OC", "cid": 57955, "name": "Compound_57955", "mw": 341.46 }, { "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)CN(CCCl)CCCl", "cid": 57956, "name": "Compound_57956", "mw": 351.28 }, { "smiles": "CC1=C2C3=CC=CC=C3C4=C(C2=C(C5=CC=CC=C15)CO)O4", "cid": 57957, "name": "Compound_57957", "mw": 286.33 }, { "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C(=O)NCCO", "cid": 57958, "name": "Compound_57958", "mw": 338.32 }, { "smiles": "CCCCCNC(=O)C(=O)NC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O", "cid": 57959, "name": "Compound_57959", "mw": 364.4 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)C5=C(O5)C(C4O)O", "cid": 57960, "name": "Compound_57960", "mw": 276.29 }, { "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC4=C1C(C(C5=C4O5)O)O", "cid": 57961, "name": "Compound_57961", "mw": 290.32 }, { "smiles": "CCC(C(=O)N)[NH+](CCCl)CCCl.[Cl-]", "cid": 57962, "name": "Compound_57962", "mw": 263.6 }, { "smiles": "CCC(C(=O)N)N(CCCl)CCCl", "cid": 57963, "name": "Compound_57963", "mw": 227.13 }, { "smiles": "CCCC(=O)NCC(=C)Br", "cid": 57964, "name": "Compound_57964", "mw": 206.08 }, { "smiles": "C(CC(=O)N)CN(C#N)N=O", "cid": 57965, "name": "Compound_57965", "mw": 156.15 }, { "smiles": "C(C(CN(C#N)N=O)O)C(=O)N", "cid": 57966, "name": "Compound_57966", "mw": 172.14 }, { "smiles": "CCC(COCCCCOC1=C(C=C(C(=C1I)NC(=O)C)I)I)C(=O)O", "cid": 57968, "name": "Compound_57968", "mw": 701.08 }, { "smiles": "CCC(C(=O)O)OCCOC1=C(C=C(C(=C1I)NC(=O)C)I)I", "cid": 57970, "name": "Compound_57970", "mw": 659.0 }, { "smiles": "CCC(COCCCOC1=C(C=C(C(=C1I)NC(=O)C)I)I)C(=O)O", "cid": 57972, "name": "Compound_57972", "mw": 687.05 }, { "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-].C(CC(=O)O)C[NH+](CCCl)CCCl", "cid": 57973, "name": "Compound_57973", "mw": 521.29 }, { "smiles": "C(CC(=O)O)CN(CCCl)CCCl", "cid": 57974, "name": "Compound_57974", "mw": 228.12 }, { "smiles": "CSC(=O)C(CCF)O", "cid": 57975, "name": "Compound_57975", "mw": 152.19 }, { "smiles": "CC(=O)OCCCCN(CCCC(=O)OC)N=O", "cid": 57976, "name": "Compound_57976", "mw": 260.29 }, { "smiles": "CCC(CO)(C1=CC=CC=C1)C(=O)OC2C[NH+]3CCC2CC3.[Cl-]", "cid": 57977, "name": "Compound_57977", "mw": 339.86 }, { "smiles": "CCC(CO)(C1=CC=CC=C1)C(=O)OC2CN3CCC2CC3", "cid": 57978, "name": "Compound_57978", "mw": 303.4 }, { "smiles": "CC(CC(=O)O)CNCC(C)CC(=O)O", "cid": 57979, "name": "Compound_57979", "mw": 217.26 }, { "smiles": "CCC(C(=O)OCC[NH+]1CCOCC1)OC2C3C=COC3C(C4C2C(=O)C=C(O4)C)OC.[Cl-]", "cid": 57980, "name": "Compound_57980", "mw": 487.98 }, { "smiles": "CCC(C(=O)OCCN1CCOCC1)OC2C3C=COC3C(C4C2C(=O)C=C(O4)C)OC", "cid": 57981, "name": "Compound_57981", "mw": 451.52 }, { "smiles": "CCC(C(=O)OCC[NH+]1CCCCC1)OC2C3C=COC3C(C4C2C(=O)C=C(O4)C)OC.[Cl-]", "cid": 57982, "name": "Compound_57982", "mw": 486.01 }, { "smiles": "CCC(C(=O)OCCN1CCCCC1)OC2C3C=COC3C(C4C2C(=O)C=C(O4)C)OC", "cid": 57983, "name": "Compound_57983", "mw": 449.54 }, { "smiles": "CCC(C(=O)O)OCCOC1=C(C=C(C(=C1I)N(C)C(=O)C)I)I", "cid": 57985, "name": "Compound_57985", "mw": 673.02 }, { "smiles": "CCC(C(=O)O)OC1=CC=CC=C1", "cid": 57987, "name": "Compound_57987", "mw": 180.2 }, { "smiles": "CCOC(=O)CC(C)SC1=C(C(=CC(=C1C)C)C)C", "cid": 57988, "name": "Compound_57988", "mw": 280.43 }, { "smiles": "CC(C)C(CC[NH+](C)C)(C#N)C1=CC=CC=C1.C1CCC(CC1)NS(=O)(=O)[O-]", "cid": 57989, "name": "Compound_57989", "mw": 409.6 }, { "smiles": "C1CN(CCC1N2C3=CC=CC=C3N(C2=O)CO)CCC(C#N)(C4=CC=CC=C4)C5=CC=CC=C5", "cid": 57990, "name": "Compound_57990", "mw": 466.59 }, { "smiles": "C(CF)C(C#N)O", "cid": 57991, "name": "Compound_57991", "mw": 103.1 }, { "smiles": "C1=CC=C(C=C1)C(=NO)CC(C(F)(F)Cl)(C(F)(F)Cl)O", "cid": 57992, "name": "Compound_57992", "mw": 334.1 }, { "smiles": "C1=CC(=C(C=C1C(=O)CC(C(F)(F)F)(C(F)(F)F)O)[N+](=O)[O-])Cl", "cid": 57993, "name": "Compound_57993", "mw": 365.61 }, { "smiles": "C1=CC=C(C=C1)C(=O)C(C(C(F)(F)F)(C(F)(F)F)O)Cl", "cid": 57994, "name": "Compound_57994", "mw": 320.62 }, { "smiles": "C1=CC(=CC(=C1)Cl)C(=NO)CC(C(F)(F)F)(C(F)(F)F)O", "cid": 57995, "name": "Compound_57995", "mw": 335.63 }, { "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CC(C(F)(F)F)(C(F)(F)F)Cl", "cid": 57996, "name": "Compound_57996", "mw": 349.61 }, { "smiles": "C1CN(CCC1C2=CC=CC=C2)CCCC(=O)C3=CC=C(C=C3)N4CCC(CC4)(C5=CC=C(C=C5)Cl)O", "cid": 57997, "name": "Compound_57997", "mw": 517.11 }, { "smiles": "C[N+](C)(CCO)CC(=O)NC1=CC=CC2=C1C=CC=C2NC(=O)C[N+](C)(C)CCO.[Br-].[Br-]", "cid": 57998, "name": "Compound_57998", "mw": 578.35 }, { "smiles": "CCC(C1=CC=CC=C1)(C(=O)NCCN2CCCCCCC2)C(=O)OCC", "cid": 58000, "name": "Compound_58000", "mw": 374.53 }, { "smiles": "CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 58001, "name": "Compound_58001", "mw": 361.92 }, { "smiles": "CCN(CC)CCN(CC1=CC=CC=C1)C(=O)C2=CC=C(C=C2)N", "cid": 58002, "name": "Compound_58002", "mw": 325.46 }, { "smiles": "CCCCC1CCC(CC1)NC(=O)CCC", "cid": 58003, "name": "Compound_58003", "mw": 225.38 }, { "smiles": "C1=CC(C=CC1CCC(C(=O)O)N)N", "cid": 58004, "name": "Compound_58004", "mw": 196.25 }, { "smiles": "CC[N+](C)(CC)CCN(C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)N.[Br-]", "cid": 58005, "name": "Compound_58005", "mw": 406.37 }, { "smiles": "CCC(C)C1=CC=C(C=C1)OC(=O)NC", "cid": 58007, "name": "Compound_58007", "mw": 207.27 }, { "smiles": "CCN(CC)C(C)CC(=O)NC1=C(C=C(C=C1)Cl)Cl", "cid": 58008, "name": "Compound_58008", "mw": 303.23 }, { "smiles": "CC(=O)NCCCCCOC1=CC=C(C=C1)N", "cid": 58009, "name": "Compound_58009", "mw": 236.31 }, { "smiles": "CCOC1=C(C=CC(=C1)N)C(=O)OCCN(C)C", "cid": 58010, "name": "Compound_58010", "mw": 252.31 }, { "smiles": "CCCCOC1=C(C=CC(=C1)C(=O)OCCN(C)C)N", "cid": 58011, "name": "Compound_58011", "mw": 280.37 }, { "smiles": "CCCCOC1=C(C=CC(=C1)[NH3+])C(=O)OCC[NH+](C)C.[Cl-].[Cl-]", "cid": 58012, "name": "Compound_58012", "mw": 353.29 }, { "smiles": "CCCCOC1=C(C=CC(=C1)N)C(=O)OCCN(C)C", "cid": 58013, "name": "Compound_58013", "mw": 280.37 }, { "smiles": "CCCCOC1=C(C=CC(=C1)N)C(=O)OCCC[NH+]2CCCCC2.OP(=O)(O)[O-]", "cid": 58014, "name": "Compound_58014", "mw": 432.45 }, { "smiles": "CCCCOC1=C(C=CC(=C1)N)C(=O)OCCCN2CCCCC2", "cid": 58015, "name": "Compound_58015", "mw": 334.46 }, { "smiles": "CCCCOC1=C(C=C(C=C1)C(=O)SCC[NH+](CC)CC)N.[Cl-]", "cid": 58016, "name": "Compound_58016", "mw": 360.95 }, { "smiles": "CCCCOC1=C(C=C(C=C1)C(=O)SCCN(CC)CC)N", "cid": 58017, "name": "Compound_58017", "mw": 324.49 }, { "smiles": "CCCCOC1=C(C=CC(=C1)N)C(=O)SCC[NH+](CC)CC.[Cl-]", "cid": 58018, "name": "Compound_58018", "mw": 360.95 }, { "smiles": "CCCCOC1=C(C=CC(=C1)N)C(=O)SCCN(CC)CC", "cid": 58019, "name": "Compound_58019", "mw": 324.49 }, { "smiles": "CC[NH+](CC)CCOC(=O)C1=CC(=C(C=C1)Cl)N.[Cl-]", "cid": 58020, "name": "Compound_58020", "mw": 307.22 }, { "smiles": "CCN(CC)CCOC(=O)C1=CC(=C(C=C1)Cl)N", "cid": 58021, "name": "Compound_58021", "mw": 270.76 }, { "smiles": "CC(CCNC1CCCCC1)OC(=O)C2=CC=C(C=C2)N", "cid": 58022, "name": "Compound_58022", "mw": 290.41 }, { "smiles": "CC(COC(=O)C1=CC=C(C=C1)N)[NH2+]C2CCCCC2.C(C(=O)[O-])O", "cid": 58023, "name": "Compound_58023", "mw": 352.43 }, { "smiles": "CC[NH+](CC)CCCOC(=O)C1=CC=C(C=C1)N.OP(=O)(O)[O-]", "cid": 58024, "name": "Compound_58024", "mw": 348.34 }, { "smiles": "CC[NH+](CC)CCCOC(=O)C1=C(C=C(C=C1)[NH3+])OCC.[Cl-].[Cl-]", "cid": 58025, "name": "Compound_58025", "mw": 367.32 }, { "smiles": "CCN(CC)CCCOC(=O)C1=C(C=C(C=C1)N)OCC", "cid": 58026, "name": "Compound_58026", "mw": 294.4 }, { "smiles": "CCOC1=C(C=CC(=C1)[NH3+])C(=O)OCCC[NH+]2CCCCC2.[Cl-].[Cl-]", "cid": 58027, "name": "Compound_58027", "mw": 379.33 }, { "smiles": "CCOC1=C(C=CC(=C1)N)C(=O)OCCCN2CCCCC2", "cid": 58028, "name": "Compound_58028", "mw": 306.41 }, { "smiles": "CCCCCCOC1=C(C=CC(=C1)N)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 58029, "name": "Compound_58029", "mw": 372.94 }, { "smiles": "CCCCCCOC1=C(C=CC(=C1)N)C(=O)OCCN(CC)CC", "cid": 58030, "name": "Compound_58030", "mw": 336.48 }, { "smiles": "CCCCCCOC1=C(C=CC(=C1)N)C(=O)OCCC[NH+]2CCCCC2.[Cl-]", "cid": 58031, "name": "Compound_58031", "mw": 398.98 }, { "smiles": "CCCCCCOC1=C(C=CC(=C1)N)C(=O)OCCCN2CCCCC2", "cid": 58032, "name": "Compound_58032", "mw": 362.51 }, { "smiles": "C1=CC(=C(C=C1N)C(=O)O)C(C(F)(F)F)(C(F)(F)F)O", "cid": 58033, "name": "Compound_58033", "mw": 303.16 }, { "smiles": "CN(CCOC(=O)C1=CC=C(C=C1)N)OC", "cid": 58034, "name": "Compound_58034", "mw": 224.26 }, { "smiles": "C1=CC(=C(C=C1O)C=CNC=O)O", "cid": 58035, "name": "Compound_58035", "mw": 179.17 }, { "smiles": "CC[NH+](CC)CCOC(=O)N(C)C(C)COC1=C(C=C(C=C1C)C)C.[Cl-]", "cid": 58036, "name": "Compound_58036", "mw": 386.96 }, { "smiles": "CCN(CC)CCOC(=O)N(C)C(C)COC1=C(C=C(C=C1C)C)C", "cid": 58037, "name": "Compound_58037", "mw": 350.5 }, { "smiles": "CC[NH+](CC)CCOC(=O)NC(C)C1=CC=CC=C1.[Cl-]", "cid": 58038, "name": "Compound_58038", "mw": 300.83 }, { "smiles": "CCN(CC)CCOC(=O)NC(C)C1=CC=CC=C1", "cid": 58039, "name": "Compound_58039", "mw": 264.37 }, { "smiles": "CC(C1=CC=CC=C1)NC(=O)OCC[NH+]2CCCC2.[Cl-]", "cid": 58040, "name": "Compound_58040", "mw": 298.81 }, { "smiles": "CC(C1=CC=CC=C1)NC(=O)OCCN2CCCC2", "cid": 58041, "name": "Compound_58041", "mw": 262.35 }, { "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC(=O)NC)[NH+](C)C.[Cl-]", "cid": 58042, "name": "Compound_58042", "mw": 286.8 }, { "smiles": "CN(CCC1=CNC2=C1C=C(C=C2)SC)C(=O)OC", "cid": 58043, "name": "Compound_58043", "mw": 278.38 }, { "smiles": "CCOC(=O)NC1=NC=C(N1C)[N+](=O)[O-]", "cid": 58044, "name": "Compound_58044", "mw": 214.18 }, { "smiles": "CN(C)C=NC1=CC=C(C=C1)OC(=O)N(C)N=O", "cid": 58045, "name": "Compound_58045", "mw": 250.26 }, { "smiles": "CC1(C(C2=C(O1)C(=CC=C2)OC(=O)N(C)N=O)O)C", "cid": 58046, "name": "Compound_58046", "mw": 266.25 }, { "smiles": "CN(C(=O)OC1=CC=CC=C1C2OCCO2)N=O", "cid": 58047, "name": "Compound_58047", "mw": 252.23 }, { "smiles": "CCSCC1=CC=CC=C1OC(=O)N(C)N=O", "cid": 58048, "name": "Compound_58048", "mw": 254.31 }, { "smiles": "CC(C)(C)OC(=O)N=C1N(CCS1)C", "cid": 58049, "name": "Compound_58049", "mw": 216.31 }, { "smiles": "CC[NH+](CC)CCOC(=O)N(C)C(C)COC1=CC(=CC(=C1)C)C.[Cl-]", "cid": 58050, "name": "Compound_58050", "mw": 372.94 }, { "smiles": "CCN(CC)CCOC(=O)N(C)C(C)COC1=CC(=CC(=C1)C)C", "cid": 58051, "name": "Compound_58051", "mw": 336.48 }, { "smiles": "CC1CCCC[NH+]1CCOC(=O)N(C)C(C)COC2=CC(=CC(=C2)C)C.[Cl-]", "cid": 58052, "name": "Compound_58052", "mw": 398.98 }, { "smiles": "CC1CCCCN1CCOC(=O)N(C)C(C)COC2=CC(=CC(=C2)C)C", "cid": 58053, "name": "Compound_58053", "mw": 362.51 }, { "smiles": "CC1=CC(=CC(=C1)OCC(C)N(C)C(=O)OCC[NH+]2CCCC2)C.[Cl-]", "cid": 58054, "name": "Compound_58054", "mw": 370.92 }, { "smiles": "CC1=CC(=CC(=C1)OCC(C)N(C)C(=O)OCCN2CCCC2)C", "cid": 58055, "name": "Compound_58055", "mw": 334.46 }, { "smiles": "CC[NH+](CC)COC(=O)NC1CC2CC1C=C2.[Cl-]", "cid": 58056, "name": "Compound_58056", "mw": 274.79 }, { "smiles": "CCN(CC)COC(=O)NC1CC2CC1C=C2", "cid": 58057, "name": "Compound_58057", "mw": 238.33 }, { "smiles": "C1CC[NH+](CC1)CCOC(=O)NCCC2=CC=CC=C2.[Cl-]", "cid": 58058, "name": "Compound_58058", "mw": 312.84 }, { "smiles": "C1CCN(CC1)CCOC(=O)NCCC2=CC=CC=C2", "cid": 58059, "name": "Compound_58059", "mw": 276.38 }, { "smiles": "CC(COC1=CC=CC=C1)[NH+](C)CCOC(=O)NC2=CC=CC=C2.[Cl-]", "cid": 58060, "name": "Compound_58060", "mw": 364.87 }, { "smiles": "CC(COC1=CC=CC=C1)N(C)CCOC(=O)NC2=CC=CC=C2", "cid": 58061, "name": "Compound_58061", "mw": 328.41 }, { "smiles": "C1CC[NH+](C1)CCNC(=O)OCC2=CC=CC=C2.[Cl-]", "cid": 58062, "name": "Compound_58062", "mw": 284.79 }, { "smiles": "C1CCN(C1)CCNC(=O)OCC2=CC=CC=C2", "cid": 58063, "name": "Compound_58063", "mw": 248.33 }, { "smiles": "C1CC[NH+](C1)CCNC(=O)OCC2=CC=CC=C2Cl.[Cl-]", "cid": 58064, "name": "Compound_58064", "mw": 319.23 }, { "smiles": "C1CCN(C1)CCNC(=O)OCC2=CC=CC=C2Cl", "cid": 58065, "name": "Compound_58065", "mw": 282.77 }, { "smiles": "CC1=CC(=C(C=C1)COC(=O)NCC[NH+]2CCCC2)C.[Cl-]", "cid": 58066, "name": "Compound_58066", "mw": 312.84 }, { "smiles": "CC1=CC(=C(C=C1)COC(=O)NCCN2CCCC2)C", "cid": 58067, "name": "Compound_58067", "mw": 276.38 }, { "smiles": "CC1=CC(=C(C=C1)C)COC(=O)NCC[NH+]2CCCC2.[Cl-]", "cid": 58068, "name": "Compound_58068", "mw": 312.84 }, { "smiles": "CC1=CC(=C(C=C1)C)COC(=O)NCCN2CCCC2", "cid": 58069, "name": "Compound_58069", "mw": 276.38 }, { "smiles": "CC1=C(C(=CC=C1)C)COC(=O)NCC[NH+]2CCCC2.[Cl-]", "cid": 58070, "name": "Compound_58070", "mw": 312.84 }, { "smiles": "CC1=C(C(=CC=C1)C)COC(=O)NCCN2CCCC2", "cid": 58071, "name": "Compound_58071", "mw": 276.38 }, { "smiles": "CC1=CC=C(C=C1)COC(=O)NCC[NH+]2CCCC2.[Cl-]", "cid": 58072, "name": "Compound_58072", "mw": 298.81 }, { "smiles": "CC1=CC=C(C=C1)COC(=O)NCCN2CCCC2", "cid": 58073, "name": "Compound_58073", "mw": 262.35 }, { "smiles": "C1CC[NH+](C1)CCNC(=O)OCCCC2=CC=CC=C2.[Cl-]", "cid": 58074, "name": "Compound_58074", "mw": 312.84 }, { "smiles": "C1CCN(C1)CCNC(=O)OCCCC2=CC=CC=C2", "cid": 58075, "name": "Compound_58075", "mw": 276.38 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)NC(=O)O", "cid": 58076, "name": "Compound_58076", "mw": 329.36 }, { "smiles": "CCCCOC1=CC=CC=C1N(C2=CC=CC=C2)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 58077, "name": "Compound_58077", "mw": 420.98 }, { "smiles": "CCCCOC1=CC=CC=C1N(C2=CC=CC=C2)C(=O)OCCN(CC)CC", "cid": 58078, "name": "Compound_58078", "mw": 384.52 }, { "smiles": "CCCCOC1=CC=C(C=C1)N(C2=CC=CC=C2)C(=O)OCC[NH+](CC)CC.[Cl-]", "cid": 58079, "name": "Compound_58079", "mw": 420.98 }, { "smiles": "CCCCOC1=CC=C(C=C1)N(C2=CC=CC=C2)C(=O)OCCN(CC)CC", "cid": 58080, "name": "Compound_58080", "mw": 384.52 }, { "smiles": "C1CC[NH+](C1)CCOC(=O)NC2=CC=CC=C2Cl.[Cl-]", "cid": 58081, "name": "Compound_58081", "mw": 305.21 }, { "smiles": "C1CCN(C1)CCOC(=O)NC2=CC=CC=C2Cl", "cid": 58082, "name": "Compound_58082", "mw": 268.74 }, { "smiles": "C#CC(C1CCCCC1)OC(=O)NC2=CC=CC=C2", "cid": 58083, "name": "Compound_58083", "mw": 257.33 }, { "smiles": "COC(=O)N(C1=CC(=C(C=C1)Cl)Cl)N=O", "cid": 58084, "name": "Compound_58084", "mw": 249.05 }, { "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2)F)CCCN3CCN(CC3)C4=CC=CC=C4OC", "cid": 58085, "name": "Compound_58085", "mw": 410.49 }, { "smiles": "CCNN=CC1=NC2=CC=CC=C2C(=C1)C(=O)O", "cid": 58088, "name": "Compound_58088", "mw": 243.27 }, { "smiles": "CCOC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC4=C(C=C3)SC5=CC=CC=C5N4CCCN6CC[NH+](CC6)C.[Cl-]", "cid": 58089, "name": "Compound_58089", "mw": 575.18 }, { "smiles": "CCOC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC4=C(C=C3)SC5=CC=CC=C5N4CCCN6CCN(CC6)C", "cid": 58090, "name": "Compound_58090", "mw": 538.72 }, { "smiles": "CCCCC(C=C)(C#CBr)O", "cid": 58093, "name": "Compound_58093", "mw": 217.11 }, { "smiles": "CCNC1C=CC=CC=C1", "cid": 58094, "name": "Compound_58094", "mw": 135.21 }, { "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC(=C3N)N", "cid": 58095, "name": "Compound_58095", "mw": 208.26 }, { "smiles": "CCCCCCCCCNNC(=O)C1=NOC(=C1)C", "cid": 58096, "name": "Compound_58096", "mw": 267.37 }, { "smiles": "CCC(C)(C#C)OC(=O)CC1=CC=CC=C1", "cid": 58097, "name": "Compound_58097", "mw": 216.28 }, { "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)C[NH+]3CCOCC3)C.[Cl-]", "cid": 58098, "name": "Compound_58098", "mw": 309.79 }, { "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)CN3CCOCC3)C", "cid": 58099, "name": "Compound_58099", "mw": 273.33 }, { "smiles": "CC(C)CNC(=O)C(=CC1=CC=CC=C1)NC(=O)C", "cid": 58100, "name": "Compound_58100", "mw": 260.34 }, { "smiles": "CC(=CC1=CC=CC=C1)C(=O)NCC=C", "cid": 58101, "name": "Compound_58101", "mw": 201.27 }, { "smiles": "C1=CC(=CC=C1C=C(C#N)C(=O)N)F", "cid": 58102, "name": "Compound_58102", "mw": 190.18 }, { "smiles": "CC(=CC1=CC(=CC=C1)C(F)(F)F)C(=O)NC2CC2", "cid": 58103, "name": "Compound_58103", "mw": 269.27 }, { "smiles": "C1=CC=C(C=C1)C=C(C(=O)N)F", "cid": 58106, "name": "Compound_58106", "mw": 165.17 }, { "smiles": "CC(=CC1=CC(=CC=C1)C(F)(F)F)C(=O)N", "cid": 58107, "name": "Compound_58107", "mw": 229.2 }, { "smiles": "C1CCN(CC1)NC(=O)C=CC2=CC=CC=C2", "cid": 58108, "name": "Compound_58108", "mw": 230.31 }, { "smiles": "C1=CC=C(C(=C1)C=C(C#N)[N+](=O)[O-])Cl", "cid": 58125, "name": "Compound_58125", "mw": 208.6 }, { "smiles": "CCCCNC1(C2CCC(C2)C1(C)C)C", "cid": 58126, "name": "Compound_58126", "mw": 209.38 }, { "smiles": "CCN(CC)C(C)CC(=O)NC1=CC=C(C=C1)Cl", "cid": 58127, "name": "Compound_58127", "mw": 268.79 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)C2(CCCCC2)O.[Br-]", "cid": 58128, "name": "Compound_58128", "mw": 434.46 }, { "smiles": "C1=CC=C2C(=C1)C=CC3=C2C(=CC4=CC=CC=C34)COS(=O)(=O)O", "cid": 58130, "name": "Compound_58130", "mw": 338.38 }, { "smiles": "CCN(CCCC(=O)N1CCC(CC1)C(=O)N(C)C)C(C)CC2=CC=C(C=C2)OC", "cid": 58131, "name": "Compound_58131", "mw": 417.59 }, { "smiles": "CCN1C(=C(C2=CC=CC=C21)C(=O)C(=O)N(C)C)C", "cid": 58132, "name": "Compound_58132", "mw": 258.32 }, { "smiles": "C1=CC(=CC=C1N)OCCCCCN2C(=O)C=CC2=O", "cid": 58133, "name": "Compound_58133", "mw": 274.32 }, { "smiles": "B1(OC(CC(O1)(C(F)(F)F)C(F)(F)F)C(C)(C)C)OCC", "cid": 58134, "name": "Compound_58134", "mw": 322.05 }, { "smiles": "CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=COC(=O)C=C6)O)C)COC(=O)C)O)OC)O", "cid": 58135, "name": "Compound_58135", "mw": 604.74 }, { "smiles": "CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=COC(=O)C=C5)C)CO", "cid": 58136, "name": "Compound_58136", "mw": 460.57 }, { "smiles": "CN(C)C1=CC=C(C=C1)C=C(C#N)C(=C(C#N)C#N)N", "cid": 58137, "name": "Compound_58137", "mw": 263.3 }, { "smiles": "CN(CCCCN(C)CCCl)CCCl", "cid": 58138, "name": "Compound_58138", "mw": 241.21 }, { "smiles": "C[N+](CCCC[N+](C)(CCCl)[O-])(CCCl)[O-]", "cid": 58139, "name": "Compound_58139", "mw": 273.2 }, { "smiles": "C1=COC(=C1)C(CC(C(F)(F)F)(C(F)(F)F)O)O", "cid": 58140, "name": "Compound_58140", "mw": 278.15 }, { "smiles": "C1=CC(=CC=C1C(CC(C(F)(F)F)(C(F)(F)F)O)O)C(CC(C(F)(F)F)(C(F)(F)F)O)O", "cid": 58141, "name": "Compound_58141", "mw": 498.26 }, { "smiles": "CC(=O)C(=CC1=CC(=C(C=C1)Cl)Cl)C(=O)C2=CC=CC=C2", "cid": 58142, "name": "Compound_58142", "mw": 319.19 }, { "smiles": "CC(C(C1=CC=C(C=C1)F)O)C(C(F)(F)F)(C(F)(F)F)OC(=O)NC2=CC(=C(C=C2)Cl)Cl", "cid": 58143, "name": "Compound_58143", "mw": 508.22 }, { "smiles": "CN1CC2=CC=CC=C2[C@H]3[C@H]1CC4=CNC5=CC=CC3=C45", "cid": 58144, "name": "Compound_58144", "mw": 274.37 }, { "smiles": "CC(C)(C)C(=O)N[C@H]1C[C@H]2[C@@H](CC3=C(NC4=CC=CC2=C34)Cl)N(C1)C", "cid": 58145, "name": "Compound_58145", "mw": 359.9 }, { "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCNCCCCNCCCN", "cid": 58146, "name": "Compound_58146", "mw": 379.55 }, { "smiles": "CC[N+](C)(CC)CC(=O)NC1=CC(=C(C=C1)C)NC(=O)C[N+](C)(CC)CC.[I-].[I-]", "cid": 58147, "name": "Compound_58147", "mw": 632.37 }, { "smiles": "C1CCN(CC1)CC2=NC3=C(N2)C(=O)SC4=CC=CC=C43", "cid": 58149, "name": "Compound_58149", "mw": 299.4 }, { "smiles": "CN1C(=NC2=C1C3=CC=CC=C3SC2=O)CN4CCCCC4", "cid": 58150, "name": "Compound_58150", "mw": 313.43 }, { "smiles": "CCCCN1C(=NC2=C1C3=CC=CC=C3SC2=O)CN4CCCCC4", "cid": 58151, "name": "Compound_58151", "mw": 355.51 }, { "smiles": "CCCCCCCCCCCCCCCCCCCCCN=CC(=CCCC)CC", "cid": 58152, "name": "Compound_58152", "mw": 419.78 }, { "smiles": "CCCCCCC(=O)NCC1=CC(=C(C=C1)OC(=O)C)OC", "cid": 58153, "name": "Compound_58153", "mw": 307.39 }, { "smiles": "CC(=CC(=O)NCC1=CC(=C(C=C1)O)OC)Cl", "cid": 58154, "name": "Compound_58154", "mw": 255.7 }, { "smiles": "CC(=CC(=O)NC1=CC=C(C=C1)O)C", "cid": 58156, "name": "Compound_58156", "mw": 191.23 }, { "smiles": "C1=CC(=CC(=C1)S(=O)(=O)F)C(=O)C=C(C(F)(F)F)C(F)(F)F", "cid": 58157, "name": "Compound_58157", "mw": 350.21 }, { "smiles": "CC#CC(C1CCC1)(C(=O)OC2CCN(CC2)C)O", "cid": 58158, "name": "Compound_58158", "mw": 265.35 }, { "smiles": "CC#CC(C1CCC1)(C(=O)OC2CN3CCC2CC3)O", "cid": 58159, "name": "Compound_58159", "mw": 277.36 }, { "smiles": "CCC1C(C(C1OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)(C)C)N4CCCCC4", "cid": 58160, "name": "Compound_58160", "mw": 421.58 }, { "smiles": "C1CC2=C(CC3C1O3)C=C4C=CC5=C6C4=C2C=CC6=CC=C5", "cid": 58161, "name": "Compound_58161", "mw": 284.36 }, { "smiles": "CCOC1=CC=C(C=C1)N(CCN(C)C)C(=O)C2=CC=CC=C2", "cid": 58163, "name": "Compound_58163", "mw": 312.41 }, { "smiles": "CC[NH+](CC)CCCN(CC1=CC=CC=C1)C(=O)C2=CC=C(C=C2)N.[Cl-]", "cid": 58164, "name": "Compound_58164", "mw": 375.94 }, { "smiles": "CCN(CC)CCCN(CC1=CC=CC=C1)C(=O)C2=CC=C(C=C2)N", "cid": 58165, "name": "Compound_58165", "mw": 339.48 }, { "smiles": "C1CCCC(CC1)NC(=O)OC#CC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F", "cid": 58166, "name": "Compound_58166", "mw": 383.44 }, { "smiles": "C1C2C(C(C(C1(Cl)Cl)(C2(CCl)C(Cl)Cl)CCl)Cl)Cl", "cid": 58167, "name": "Compound_58167", "mw": 413.81 }, { "smiles": "C1CC1C(CC2=CC=CC=C2)(C(=O)OC3CN4CCC3CC4)O", "cid": 58168, "name": "Compound_58168", "mw": 315.41 }, { "smiles": "C1CC1[NH2+]C2CCC3C2C3.C(=O)(C(=O)[O-])O", "cid": 58169, "name": "Compound_58169", "mw": 227.26 }, { "smiles": "C1CC1NC2CCC3C2C3", "cid": 58170, "name": "Compound_58170", "mw": 137.23 }, { "smiles": "C1COC(=N1)NC2CC2C3=CC=CC=C3", "cid": 58171, "name": "Compound_58171", "mw": 202.26 }, { "smiles": "CC1=C(C(=C(C=C1CC=C)C(C)C)O)C(=O)O", "cid": 58172, "name": "Compound_58172", "mw": 234.29 }, { "smiles": "CC1=C(C(=C(C=C1CC=C)C(C)C)O)C(=O)OCC=C", "cid": 58173, "name": "Compound_58173", "mw": 274.36 }, { "smiles": "CN1CCN(CC1)C(=O)CCCCCCCCC(=O)N2CCN(CC2)C", "cid": 58174, "name": "Compound_58174", "mw": 366.55 }, { "smiles": "CN1C2CCCC1CN(C2)CC3=CC=CC=C3.Cl.Cl", "cid": 58175, "name": "Compound_58175", "mw": 303.28 }, { "smiles": "CN1C2CCCC1CN(C2)CC3=CC=CC=C3", "cid": 58176, "name": "Compound_58176", "mw": 230.36 }, { "smiles": "CCCCC(C1=CC=CC=C1)SCCN(C)C", "cid": 58177, "name": "Compound_58177", "mw": 251.44 }, { "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)CCN2CCCCC2", "cid": 58178, "name": "Compound_58178", "mw": 295.38 }, { "smiles": "CN(C)C1=CC=C(C=C1)CNNC(=O)C2=CC=NC=C2", "cid": 58179, "name": "Compound_58179", "mw": 270.34 }, { "smiles": "CC(CC1=CC=CC=C1OC)[NH2+]CC2=CC=CO2.[Cl-]", "cid": 58180, "name": "Compound_58180", "mw": 281.78 }, { "smiles": "CC(CC1=CC=CC=C1OC)NCC2=CC=CO2", "cid": 58181, "name": "Compound_58181", "mw": 245.32 }, { "smiles": "COC1=CC=CC=C1CCC[NH2+]CC2=CC=CO2.[Cl-]", "cid": 58182, "name": "Compound_58182", "mw": 281.78 }, { "smiles": "COC1=CC=CC=C1CCCNCC2=CC=CO2", "cid": 58183, "name": "Compound_58183", "mw": 245.32 }, { "smiles": "C1CCC(CC1)[NH+](CC(CCl)Cl)C2CCCCC2.[Cl-]", "cid": 58184, "name": "Compound_58184", "mw": 328.76 }, { "smiles": "C1CCC(CC1)N(CC(CCl)Cl)C2CCCCC2", "cid": 58185, "name": "Compound_58185", "mw": 292.29 }, { "smiles": "C1=CC(=CC=C1N)OCCCCCNC(=O)CC#N", "cid": 58186, "name": "Compound_58186", "mw": 261.32 }, { "smiles": "CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CS)C(=O)O)Cl", "cid": 58187, "name": "Compound_58187", "mw": 359.79 }, { "smiles": "CC(CN1C(=O)CCC2=C1C=C(C=C2)O)[NH+](C)CCC3=CC=CC=C3.C(=O)(C(=O)[O-])O", "cid": 58188, "name": "Compound_58188", "mw": 428.49 }, { "smiles": "CC(CN1C(=O)CCC2=C1C=C(C=C2)O)N(C)CCC3=CC=CC=C3", "cid": 58189, "name": "Compound_58189", "mw": 338.45 }, { "smiles": "C1=CC=C(C=C1)C[NH+](CC2=CC=CC=C2)CC(CCl)Cl.[Cl-]", "cid": 58190, "name": "Compound_58190", "mw": 344.71 }, { "smiles": "C1=CC=C(C=C1)CN(CC2=CC=CC=C2)CC(CCl)Cl", "cid": 58191, "name": "Compound_58191", "mw": 308.25 }, { "smiles": "COC1=CC(=CC(=C1OC)OC)C[NH2+]CC2=CC(=C(C(=C2)OC)OC)OC.[Cl-]", "cid": 58192, "name": "Compound_58192", "mw": 413.9 }, { "smiles": "CCCC[NH+](CCCC)CC(CCl)Cl.[Cl-]", "cid": 58193, "name": "Compound_58193", "mw": 276.68 }, { "smiles": "CCCCN(CCCC)CC(CCl)Cl", "cid": 58194, "name": "Compound_58194", "mw": 240.22 }, { "smiles": "CCCCN(CCCC)CCCC1=CC=C(C=C1)COC2=CC=CC=C2", "cid": 58195, "name": "Compound_58195", "mw": 353.55 }, { "smiles": "CCCC(=O)N(C1=CCC2=C3C1CCNC3=CCC2)C(=O)CCC", "cid": 58196, "name": "Compound_58196", "mw": 328.46 }, { "smiles": "C(CF)[NH2+]CCBr.[Cl-]", "cid": 58197, "name": "Compound_58197", "mw": 206.49 }, { "smiles": "C(CF)NCCBr", "cid": 58198, "name": "Compound_58198", "mw": 170.02 }, { "smiles": "C1CC2CC1C3C2C4CC3C(C4CN)CCCN", "cid": 58199, "name": "Compound_58199", "mw": 248.41 }, { "smiles": "CC(COC1=CC=CC=C1)C(=O)OCCN2CCO[Si](OCC2)(C)C", "cid": 58200, "name": "Compound_58200", "mw": 367.52 }, { "smiles": "CC1C[NH+](CCC12OCCO2)C3(CCCCC3)C4=CC=CC=C4.[Br-]", "cid": 58201, "name": "Compound_58201", "mw": 396.37 }, { "smiles": "CC1CN(CCC12OCCO2)C3(CCCCC3)C4=CC=CC=C4", "cid": 58202, "name": "Compound_58202", "mw": 315.46 }, { "smiles": "CC1(CC2(CC3(C1)OCCS3)OCCS2)C", "cid": 58203, "name": "Compound_58203", "mw": 260.42 }, { "smiles": "CC1CC(OC(O1)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F", "cid": 58204, "name": "Compound_58204", "mw": 374.12 }, { "smiles": "CC1CCC2=C1N=C3CCC(C3=N2)C", "cid": 58205, "name": "Compound_58205", "mw": 188.27 }, { "smiles": "CC1=NC(=NC(=N1)OC)CNC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC", "cid": 58206, "name": "Compound_58206", "mw": 395.4 }, { "smiles": "CCN(CCCC1=CC=C(C=C1)COC2=CC=CC=C2)CCO", "cid": 58207, "name": "Compound_58207", "mw": 313.44 }, { "smiles": "CCN(CCO)CC1(CCCCC1)C2=CC=CC=C2", "cid": 58208, "name": "Compound_58208", "mw": 261.41 }, { "smiles": "CC(N1C=CC2=CC=CC=C21)OCCO", "cid": 58209, "name": "Compound_58209", "mw": 205.26 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=C(C=C2)C3=CC=CC=C3", "cid": 58210, "name": "Compound_58210", "mw": 427.47 }, { "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)CCC(=O)O", "cid": 58211, "name": "Compound_58211", "mw": 347.33 }, { "smiles": "CN(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)(C3=CC=C(C=C3)C(F)(F)F)O", "cid": 58212, "name": "Compound_58212", "mw": 434.5 }, { "smiles": "C1CC2CC(CC(C1)N2CCCC(=O)C3=CC=C(C=C3)F)(C4=CC=CC=C4)O", "cid": 58213, "name": "Compound_58213", "mw": 381.49 }, { "smiles": "C1CN(CC=C1N2CCC3=CC=CC=C32)CCCC(=O)C4=CC=C(C=C4)F", "cid": 58214, "name": "Compound_58214", "mw": 364.46 }, { "smiles": "CN(CCCC(=O)C1=CC=C(C=C1)F)CN2CCC3=C(C2)NC4=CC=CC=C34", "cid": 58216, "name": "Compound_58216", "mw": 379.48 }, { "smiles": "C1CCC2CC3(CCC2C1)CC[NH+](CC3)CCCC(=O)C4=CC=C(C=C4)F.[Cl-]", "cid": 58217, "name": "Compound_58217", "mw": 408.0 }, { "smiles": "C1CCC2CC3(CCC2C1)CCN(CC3)CCCC(=O)C4=CC=C(C=C4)F", "cid": 58218, "name": "Compound_58218", "mw": 371.54 }, { "smiles": "C1CN(CCC1O)C2=CC=C(C=C2)C(=O)CCCN3CCC(CC3)(C4=CC(=CC=C4)C(F)(F)F)O", "cid": 58219, "name": "Compound_58219", "mw": 490.57 }, { "smiles": "C1=CC=C(C=C1)C(=NN=C(CC(C(F)(F)F)(C(F)(F)F)O)C2=CC=CC=C2)CC(C(F)(F)F)(C(F)(F)F)O", "cid": 58220, "name": "Compound_58220", "mw": 568.36 }, { "smiles": "C1=CC=C(C=C1)C(=NO)CC(C(F)(F)F)(C(F)(F)F)O", "cid": 58221, "name": "Compound_58221", "mw": 301.19 }, { "smiles": "CC1=CC(=C(C(=C1)C)C(=O)CC(C(F)(F)F)(C(F)(F)F)O)C", "cid": 58222, "name": "Compound_58222", "mw": 328.25 }, { "smiles": "CC12CCC(C1(C)C[NH+](CCCl)CCCl)CC2=O.[Cl-]", "cid": 58223, "name": "Compound_58223", "mw": 328.71 }, { "smiles": "CC12CCC(C1(C)CN(CCCl)CCCl)CC2=O", "cid": 58224, "name": "Compound_58224", "mw": 292.25 }, { "smiles": "CC12CCC(C1(C)C[N+](CCCl)(CCCl)O)CC2=O.[Cl-]", "cid": 58225, "name": "Compound_58225", "mw": 344.71 }, { "smiles": "CC(CN1C(=O)CCC2=CC=CC=C21)[NH+](C)CCC3=CC=CC=C3.C(=O)(C(=O)[O-])O", "cid": 58227, "name": "Compound_58227", "mw": 412.49 }, { "smiles": "CC(CN1C(=O)CCC2=CC=CC=C21)N(C)CCC3=CC=CC=C3", "cid": 58228, "name": "Compound_58228", "mw": 322.45 }, { "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C([C@]4(C5C6OC(=O)C7=CC=C(C=C7)OC)OC)O)OC)O)C(CC2O)OC)OC)COC", "cid": 58229, "name": "Compound_58229", "mw": 647.76 }, { "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C([C@]4([C@H]5C6OC(=O)C7=CC=C(C=C7)OC)OCC)O)OC)O)C(CC2O)OC)OC)COC", "cid": 58230, "name": "Compound_58230", "mw": 661.79 }, { "smiles": "C1=CC=C(C=C1)COC2=CC=C(C=C2)CCCNCCO", "cid": 58231, "name": "Compound_58231", "mw": 285.39 }, { "smiles": "C1=CC(=CC=C1C(CC(C(F)(F)F)(C(F)(F)F)O)O)C(=O)CC(C(F)(F)F)(C(F)(F)F)O", "cid": 58232, "name": "Compound_58232", "mw": 496.24 }, { "smiles": "CC1CC2=C(CCNC(CN1)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2", "cid": 58233, "name": "Compound_58233", "mw": 407.53 }, { "smiles": "CC(C(CCl)S)S", "cid": 58234, "name": "Compound_58234", "mw": 156.7 }, { "smiles": "CC(C(CS)S)Cl", "cid": 58235, "name": "Compound_58235", "mw": 156.7 }, { "smiles": "CC(C[NH+](C)CC(C)Cl)Cl.[Cl-]", "cid": 58236, "name": "Compound_58236", "mw": 220.57 }, { "smiles": "CC(CN(C)CC(C)Cl)Cl", "cid": 58237, "name": "Compound_58237", "mw": 184.11 }, { "smiles": "CCN(CC)CCNC1=C(C=C(C=C1C)C)C", "cid": 58238, "name": "Compound_58238", "mw": 234.39 }, { "smiles": "C1=CC(=CC=C1N)OCCCCCNC(=O)C(Cl)Cl", "cid": 58239, "name": "Compound_58239", "mw": 305.2 }, { "smiles": "CN(C)CCC(C1=CNC2=CC=CC=C21)O", "cid": 58240, "name": "Compound_58240", "mw": 218.3 }, { "smiles": "CC1=C(C=C(C=C1)C(C)C)NC2=NCCO2", "cid": 58241, "name": "Compound_58241", "mw": 218.3 }, { "smiles": "CCOC(=O)N(CC(=O)N(C)C)C1=CC=CC=C1", "cid": 58242, "name": "Compound_58242", "mw": 250.3 }, { "smiles": "CCC1(OCC(O1)CO)C2=CC=C(C=C2)OC", "cid": 58243, "name": "Compound_58243", "mw": 238.28 }, { "smiles": "CCC1CCN(CC1)CC2=CNC3=CC=CC=C32", "cid": 58244, "name": "Compound_58244", "mw": 242.37 }, { "smiles": "CC[N+](CC)(CC)CCCCCCS(=O)(=O)CCCCCC[N+](CC)(CC)CC.[I-].[I-]", "cid": 58245, "name": "Compound_58245", "mw": 688.58 }, { "smiles": "CC[N+](CC)(CC)CC(COC1=CC=C(C=C1)OCC(C[N+](CC)(CC)CC)O)O.[I-].[I-]", "cid": 58247, "name": "Compound_58247", "mw": 680.45 }, { "smiles": "CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)OC)O", "cid": 58249, "name": "Compound_58249", "mw": 534.69 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)C2(CCCCCCC2)O.[Br-]", "cid": 58250, "name": "Compound_58250", "mw": 462.51 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)CC(C1CCCCC1)C(C2CCCCC2)O.[Br-]", "cid": 58252, "name": "Compound_58252", "mw": 462.51 }, { "smiles": "C1COC(=N1)NC2C3=CC=CC=C3C4=CC=CC=C24", "cid": 58254, "name": "Compound_58254", "mw": 250.3 }, { "smiles": "CC1=C(C=CC(=C1)C(C)N)OC2CCCCC2", "cid": 58255, "name": "Compound_58255", "mw": 233.35 }, { "smiles": "CC[N+](C)(CC)CCOC(=O)C1(CCC1)SC2=CC=CC=C2.[I-]", "cid": 58256, "name": "Compound_58256", "mw": 449.4 }, { "smiles": "CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F", "cid": 58258, "name": "Compound_58258", "mw": 363.41 }, { "smiles": "C1CC2CCCC(C1)[NH+]2CCOC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Cl-]", "cid": 58259, "name": "Compound_58259", "mw": 415.96 }, { "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C=C(C=C3)N=[N+]=[N-]", "cid": 58260, "name": "Compound_58260", "mw": 221.22 }, { "smiles": "C=C(CNC=O)Br", "cid": 58262, "name": "Compound_58262", "mw": 164.0 } ]