assay_uid stringlengths 9 15 | positive_smiles stringlengths 2 615 | positive_smiles_hash stringlengths 64 64 | negative_smiles listlengths 7 7 | negative_smiles_hashes listlengths 7 7 | example_weight float32 1 1.71 |
|---|---|---|---|---|---|
pubchem:743221 | C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3 | 232e12c2cd073d28154fed05c0c8fcddde2b8ca8864e27cccb4d4c935c3224c9 | [
"CCOC(=O)CCl",
"CCCCCCCCCCn1cc[n+](C)c1",
"O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl",
"c1ccc2c(c1)ccc1ccccc12",
"C=C(C)C(=O)OCCOCC",
"CO[Si](OC)(OC)OC",
"O=C1CCCCCN1SSN1CCCCCC1=O"
] | [
"0934dc7e9fe6746d5fa1fa28175cf5694878e31e913d83ec0a691dc653cd1a69",
"a9dc248f97ce6a2e15e297854ea1060efe313cdb47ec6af78197d69cd6bb2163",
"51cad4f58d0f13143084a5663514cb6a4f42984e93c94b41ec7a3262aceac40b",
"880b565cf2c08f8a61fa55ea5b83ac1b50511d87d09e33a960a0fbd4e370abf1",
"64b9f7e5bb824f0b7688fd9e40372dc8ee1... | 1.277878 |
pubchem:743221 | C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3 | 232e12c2cd073d28154fed05c0c8fcddde2b8ca8864e27cccb4d4c935c3224c9 | [
"c1ccc(Nc2ccccc2)cc1",
"c1ccc(CN2CCNCC2)cc1",
"CC(C)(O)C(=O)O",
"O=C1CCCC(=O)O1",
"Cc1ccccc1C",
"CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC",
"CC(C)CCCC(C)CCO"
] | [
"66594b79d38dcf0e9b76f97ea0b663d2201a9726e63e7d60e676d1d53a8a4bca",
"fba8ed2fbe55b1a3bf761f1b770f6b277968f683393223ba8f206b1622efdac4",
"f2fa28551043e655ab3964a343b777c429ea8530214655d1cce4f815481873d2",
"f10b18c3b9698931e5011183352dfddbf446b5ffac83785a44d09e35afacfd0f",
"c1b43fb4f5dfe0829d743c7563054fdcb58... | 1.277878 |
pubchem:743221 | O=[As]c1ccccc1 | 730a470556171ee44128148b81a983af7ef2deb2ff9c492fa49f01163c9e3b1a | [
"c1ccc(Nc2ccccc2)cc1",
"c1ccc(CN2CCNCC2)cc1",
"CC(C)(O)C(=O)O",
"O=C1CCCC(=O)O1",
"Cc1ccccc1C",
"CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC",
"CC(C)CCCC(C)CCO"
] | [
"66594b79d38dcf0e9b76f97ea0b663d2201a9726e63e7d60e676d1d53a8a4bca",
"fba8ed2fbe55b1a3bf761f1b770f6b277968f683393223ba8f206b1622efdac4",
"f2fa28551043e655ab3964a343b777c429ea8530214655d1cce4f815481873d2",
"f10b18c3b9698931e5011183352dfddbf446b5ffac83785a44d09e35afacfd0f",
"c1b43fb4f5dfe0829d743c7563054fdcb58... | 1.277004 |
pubchem:743221 | O=[As]c1ccccc1 | 730a470556171ee44128148b81a983af7ef2deb2ff9c492fa49f01163c9e3b1a | [
"CCCCC(=O)OCC(=O)C1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C",
"CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1",
"BrCCCCCBr",
"CN(C)NC(=O)CCC(=O)O",
"CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(C)CC1C(=O)O",
"C=CC(=O)OCC",
"C=CC(N)=O"
] | [
"3e85e44a72b58592bd4dbd4ffd39650974644958af5c9b4f044c5984421b3350",
"dfe565d8b4d0475f38dabebb3c88753c42eea3a73a593eaadcfb489b99adb2a1",
"e910a3bf6e7935c104485f8b98ffa405466816015b2980600ed74ebd21742650",
"c45ef401c6776d4db300f812d9d553fd6cddbd073abb5891d44be83a10652789",
"d73209f4675f0552a22a7810bbb97411b2c... | 1.277004 |
pubchem:743221 | C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1 | f0485c1402169bfdeb1d1a7ecd981fe0589ba748c9cb6a25c2f141c2b8e309b9 | [
"CCCCC(=O)OCC(=O)C1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C",
"CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1",
"BrCCCCCBr",
"CN(C)NC(=O)CCC(=O)O",
"CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(C)CC1C(=O)O",
"C=CC(=O)OCC",
"C=CC(N)=O"
] | [
"3e85e44a72b58592bd4dbd4ffd39650974644958af5c9b4f044c5984421b3350",
"dfe565d8b4d0475f38dabebb3c88753c42eea3a73a593eaadcfb489b99adb2a1",
"e910a3bf6e7935c104485f8b98ffa405466816015b2980600ed74ebd21742650",
"c45ef401c6776d4db300f812d9d553fd6cddbd073abb5891d44be83a10652789",
"d73209f4675f0552a22a7810bbb97411b2c... | 1.275337 |
pubchem:743221 | C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1 | f0485c1402169bfdeb1d1a7ecd981fe0589ba748c9cb6a25c2f141c2b8e309b9 | [
"CCN(CC)N=O",
"OCC(CO)(CO)COCC(CO)(CO)CO",
"C=C1C[C@H]2C3=CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O",
"CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1",
"CNC(=O)N(C)c1nc2ccccc2s1",
"O=P(Cl)(Cl)Cl",
"CC1(C)CCC[C@]2(C)[C@H]3CC(=O)O[C@]3(C)CC[C@@H]12"
] | [
"5556f2c81e9d2a41480cff8642aec313f5c4731efbb2990f62a3b98b59069921",
"1f4bcd793879acaef1c613277d6a1a4aa57d1449e3be21873188655b804dc0ac",
"d6a84dbe9f03586c8e19a6d28624c71cf6a70fc0762eec79935a990b4cd3b872",
"0b3b7d71b714ec55e220dd6772398fd3f56320d3c672ec88c0afbf003d485f3f",
"565876481e3e939634359f13427cf503fc5... | 1.275337 |
pubchem:743221 | Cc1cc(=O)c2c(O)c3c(=O)cc(O)c4c3c3c(cc(O)c1c23)C(C)(C)C=4O | 345f93d7eab9ee8805769be1dcc050e766fd379e045804f0eed720367c00daa2 | [
"CCN(CC)N=O",
"OCC(CO)(CO)COCC(CO)(CO)CO",
"C=C1C[C@H]2C3=CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O",
"CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1",
"CNC(=O)N(C)c1nc2ccccc2s1",
"O=P(Cl)(Cl)Cl",
"CC1(C)CCC[C@]2(C)[C@H]3CC(=O)O[C@]3(C)CC[C@@H]12"
] | [
"5556f2c81e9d2a41480cff8642aec313f5c4731efbb2990f62a3b98b59069921",
"1f4bcd793879acaef1c613277d6a1a4aa57d1449e3be21873188655b804dc0ac",
"d6a84dbe9f03586c8e19a6d28624c71cf6a70fc0762eec79935a990b4cd3b872",
"0b3b7d71b714ec55e220dd6772398fd3f56320d3c672ec88c0afbf003d485f3f",
"565876481e3e939634359f13427cf503fc5... | 1.274545 |
pubchem:743221 | Cc1cc(=O)c2c(O)c3c(=O)cc(O)c4c3c3c(cc(O)c1c23)C(C)(C)C=4O | 345f93d7eab9ee8805769be1dcc050e766fd379e045804f0eed720367c00daa2 | [
"C1=CCC(c2ccccc2)CC1",
"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O",
"C[Si](C)(C)C",
"Cc1c(Cl)cccc1[N+](=O)[O-]",
"COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O",
"CCCCCCCCCCCCCCCCC",
"CCC(O)C(C)(C)C"
] | [
"32a1baf12d631c9afb5485d94d516d7f85adc004e32501387b8d78f42d167f89",
"4c4ef49c38f58ec441d3d4b6f3625c52557e5d35e974cd1aab7cb4f56d8dc344",
"9b8998243f964771368dd07055c16c495d05b1b77b1d66fd2d114bc815c13f8f",
"1e6fc792ac7623df9729d44d6eff80abeb9f11f3a68d3b353d8a6da4314b02f7",
"292727a005a2ab9a6f1a6a72d1b2c3856be... | 1.274545 |
pubchem:743221 | CCCC[Sn](Cl)(CCCC)CCCC | 6c8aad3a1a3bccfa6e8167e3689d2a4b916248125e7bbd42d5a583534d15e81e | [
"C1=CCC(c2ccccc2)CC1",
"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O",
"C[Si](C)(C)C",
"Cc1c(Cl)cccc1[N+](=O)[O-]",
"COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O",
"CCCCCCCCCCCCCCCCC",
"CCC(O)C(C)(C)C"
] | [
"32a1baf12d631c9afb5485d94d516d7f85adc004e32501387b8d78f42d167f89",
"4c4ef49c38f58ec441d3d4b6f3625c52557e5d35e974cd1aab7cb4f56d8dc344",
"9b8998243f964771368dd07055c16c495d05b1b77b1d66fd2d114bc815c13f8f",
"1e6fc792ac7623df9729d44d6eff80abeb9f11f3a68d3b353d8a6da4314b02f7",
"292727a005a2ab9a6f1a6a72d1b2c3856be... | 1.273638 |
pubchem:743221 | CCCC[Sn](Cl)(CCCC)CCCC | 6c8aad3a1a3bccfa6e8167e3689d2a4b916248125e7bbd42d5a583534d15e81e | [
"NCC(O)c1ccc(O)cc1",
"c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1",
"[N-]=[N+]=CC(=O)OCC(N)C(=O)O",
"Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1",
"CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl",
"CCOC(=O)CC(=O)c1ccccc1",
"COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C"
] | [
"2d2955164b2abb24fd44e54345c9ac86487cc7fd3ca9e7c1811cbb6cd38eed04",
"f563d82cad3ce588f02dafa522781b7628826f31ca76d9b7ba11b09a066dbab4",
"e69b919f025233df18b31b0e5259611a3092f81d306aa5174b8f0a72c96f1097",
"4c66f4df27a6991151a7852def082ef7d59ff57ef1a686c66cfb9920132ea525",
"bb5c95d311594c16fb1ec54dfcfff0a8200... | 1.273638 |
pubchem:743221 | O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O | 1f2662862dfcd9df467b86aa981299ada4e3e175c439c813d04a1d2e34cb1a65 | [
"NCC(O)c1ccc(O)cc1",
"c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1",
"[N-]=[N+]=CC(=O)OCC(N)C(=O)O",
"Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1",
"CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl",
"CCOC(=O)CC(=O)c1ccccc1",
"COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C"
] | [
"2d2955164b2abb24fd44e54345c9ac86487cc7fd3ca9e7c1811cbb6cd38eed04",
"f563d82cad3ce588f02dafa522781b7628826f31ca76d9b7ba11b09a066dbab4",
"e69b919f025233df18b31b0e5259611a3092f81d306aa5174b8f0a72c96f1097",
"4c66f4df27a6991151a7852def082ef7d59ff57ef1a686c66cfb9920132ea525",
"bb5c95d311594c16fb1ec54dfcfff0a8200... | 1.270335 |
pubchem:743221 | O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O | 1f2662862dfcd9df467b86aa981299ada4e3e175c439c813d04a1d2e34cb1a65 | [
"CCOC(=O)OCC",
"C1CC(COCC2CO2)CCC1COCC1CO1",
"COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl",
"CN(C)CCN(Cc1cccs1)c1ccccn1",
"CN(C)C(N)=NC(=N)N",
"C1CN(SSN2CCOCC2)CCO1",
"CC(C)(C1CCC(O)CC1)C1CCC(O)CC1"
] | [
"864a8b1cc87098b37ce512f00272610e369816588251e5267a82a4da4bbb6cb8",
"266bf72b0715d848545228b6a1510f6a5a90612f8b736f5ff9d19fbb791a30a2",
"4a103b7262d61e5334a15c8ea28494f2e13b71a619ceb49da17feb8237d21255",
"fedafadede303ee5c3387f20525547822bb3e24e59c1ae3e0f7c69fa181ae2f7",
"ccb76213a3c63fd194c994ef10896bd3ae1... | 1.270335 |
pubchem:743221 | O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O | bb69b67fa1c8b86776834f97bf0ff84d8b2598347ee87d216353773f73d9141f | [
"CCOC(=O)OCC",
"C1CC(COCC2CO2)CCC1COCC1CO1",
"COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl",
"CN(C)CCN(Cc1cccs1)c1ccccn1",
"CN(C)C(N)=NC(=N)N",
"C1CN(SSN2CCOCC2)CCO1",
"CC(C)(C1CCC(O)CC1)C1CCC(O)CC1"
] | [
"864a8b1cc87098b37ce512f00272610e369816588251e5267a82a4da4bbb6cb8",
"266bf72b0715d848545228b6a1510f6a5a90612f8b736f5ff9d19fbb791a30a2",
"4a103b7262d61e5334a15c8ea28494f2e13b71a619ceb49da17feb8237d21255",
"fedafadede303ee5c3387f20525547822bb3e24e59c1ae3e0f7c69fa181ae2f7",
"ccb76213a3c63fd194c994ef10896bd3ae1... | 1.266211 |
pubchem:743221 | O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O | bb69b67fa1c8b86776834f97bf0ff84d8b2598347ee87d216353773f73d9141f | [
"C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl",
"CCOC(=O)C(=O)OCC",
"O=S(=O)(O)O",
"COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O",
"CCC1COC(=O)O1",
"N#CCCC#N",
"C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C"
] | [
"226c0c2e7036d4a942851378281c41cc3eb31d9306d61155b1832d93b4ae22e0",
"e491cb9cd78f70ef17f220ff0acdf2ea4bbfb96639506865ff6dddbc0bc71970",
"728316015201bfc0d9a4fbf8822cf72cac29ff81bcae451a94532e919c5beb26",
"3e8e6b63666150a66b96967615a301706bdca6e3d51a16abc4e20309fa6109e2",
"6427e9989e2f2fe885e94a14a561e9e5dc1... | 1.266211 |
pubchem:743221 | CC[Hg]Sc1ccccc1C(=O)O | cf95a26b16ddef4b5983e99dcb058b202fca8997f611a5b5cb80d28bd07d345b | [
"C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl",
"CCOC(=O)C(=O)OCC",
"O=S(=O)(O)O",
"COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O",
"CCC1COC(=O)O1",
"N#CCCC#N",
"C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C"
] | [
"226c0c2e7036d4a942851378281c41cc3eb31d9306d61155b1832d93b4ae22e0",
"e491cb9cd78f70ef17f220ff0acdf2ea4bbfb96639506865ff6dddbc0bc71970",
"728316015201bfc0d9a4fbf8822cf72cac29ff81bcae451a94532e919c5beb26",
"3e8e6b63666150a66b96967615a301706bdca6e3d51a16abc4e20309fa6109e2",
"6427e9989e2f2fe885e94a14a561e9e5dc1... | 1.262503 |
pubchem:743221 | CC[Hg]Sc1ccccc1C(=O)O | cf95a26b16ddef4b5983e99dcb058b202fca8997f611a5b5cb80d28bd07d345b | [
"CC(CCO)CCc1ccccc1",
"O=C(O)CS",
"FC(F)(F)C(Cl)(Cl)Cl",
"CCCCCCCC(=O)OCC(O)CO",
"C[N+](C)(C)Cc1ccccc1",
"CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1",
"CCc1nccnc1C"
] | [
"bb918007648d9e7c453ea9062fdc9be17fe8b6330dc3f25fe74cb961aa215b15",
"ec09b9d1e20f291fdf32dd92ea825b50de2b5a335f6f3a334e66695ed6a45044",
"072b040f5e9f0c0922da3ace9b988523b63f6d7ed7a66be487f762a36498e29c",
"7a984a63405d44eb9f74fe7cb7c72294023a8b4e138010e125718bea13bd4c4b",
"cde012544980e620277f4811d00218a746c... | 1.262503 |
pubchem:743221 | Nc1c(Cl)cc([N+](=O)[O-])cc1Cl | e9e216a04317b8eb080f88214fb7142e7e27c7a90e22506485334c82b18a0f1e | [
"CC(CCO)CCc1ccccc1",
"O=C(O)CS",
"FC(F)(F)C(Cl)(Cl)Cl",
"CCCCCCCC(=O)OCC(O)CO",
"C[N+](C)(C)Cc1ccccc1",
"CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1",
"CCc1nccnc1C"
] | [
"bb918007648d9e7c453ea9062fdc9be17fe8b6330dc3f25fe74cb961aa215b15",
"ec09b9d1e20f291fdf32dd92ea825b50de2b5a335f6f3a334e66695ed6a45044",
"072b040f5e9f0c0922da3ace9b988523b63f6d7ed7a66be487f762a36498e29c",
"7a984a63405d44eb9f74fe7cb7c72294023a8b4e138010e125718bea13bd4c4b",
"cde012544980e620277f4811d00218a746c... | 1.262004 |
pubchem:743221 | Nc1c(Cl)cc([N+](=O)[O-])cc1Cl | e9e216a04317b8eb080f88214fb7142e7e27c7a90e22506485334c82b18a0f1e | [
"COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C",
"CCN(C)N=O",
"CCOc1cc(NC(C)=O)ccc1C(=O)OC",
"CCC[Si](OC)(OC)OC",
"O=C1CCC(C2CCCCC2)CC1",
"CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21",
"CC#C[C@]1(O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"
] | [
"1cc477c64854dbea0746e40e1803b5f8b3a1cecbe25bea3b8b30f42e106f6af0",
"f13ac9394292a07d280e4cf247c77ffb55fb050d40ec811bfcf1c3bd9da3bfd6",
"3f071c205f5b7d7344c9722299d11328bbd7576824a696490934c5e9e5fee934",
"f205082e7db34baec78a44fcd4bf29891e7f71712c59bbc7abfff2f1fe1456f7",
"d7b85abaf506f064e6f6ff6d67185feb2fc... | 1.262004 |
pubchem:743221 | CCCCCCCCn1sccc1=O | afab001928bc03f2477c1ce4d7a05df1bbde1a76f3f2ff3dcd35288df288b0b0 | [
"COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C",
"CCN(C)N=O",
"CCOc1cc(NC(C)=O)ccc1C(=O)OC",
"CCC[Si](OC)(OC)OC",
"O=C1CCC(C2CCCCC2)CC1",
"CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21",
"CC#C[C@]1(O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"
] | [
"1cc477c64854dbea0746e40e1803b5f8b3a1cecbe25bea3b8b30f42e106f6af0",
"f13ac9394292a07d280e4cf247c77ffb55fb050d40ec811bfcf1c3bd9da3bfd6",
"3f071c205f5b7d7344c9722299d11328bbd7576824a696490934c5e9e5fee934",
"f205082e7db34baec78a44fcd4bf29891e7f71712c59bbc7abfff2f1fe1456f7",
"d7b85abaf506f064e6f6ff6d67185feb2fc... | 1.261322 |
pubchem:743221 | CCCCCCCCn1sccc1=O | afab001928bc03f2477c1ce4d7a05df1bbde1a76f3f2ff3dcd35288df288b0b0 | [
"COc1cc(C)ccc1O",
"Clc1cc(Cl)nc(Cl)n1",
"C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1",
"C=COCC(C)C",
"CCOC(=O)c1ccc(C)cc1",
"O=C1CCCCCCCCCCCN1",
"Nc1cc(Cl)c(O)c(Cl)c1"
] | [
"43d47f355799144a034a78304f5d3b276739dc3d130d592ecc28bc621c32c76a",
"d81f7bb593f0f7569aa662be9e556b9261c9ef8ddd3b5a8d900eec1dd8d53479",
"f2ea8c633b6f92a076189e6fdfcaa939dae2620605d728d97288e8fe784807b3",
"ac1e2f5412fe39c026cef62513da0d428f5d07de6994eed746b1d2e97d1e6442",
"6afdf610179609a7e1b67f5c6a1d605d36e... | 1.261322 |
pubchem:743221 | CCN(CC)C(=S)S | 443d2271b8cb07a1ca7ad283226d6ab3426d3b023975455485d6823b368ceb60 | [
"COc1cc(C)ccc1O",
"Clc1cc(Cl)nc(Cl)n1",
"C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1",
"C=COCC(C)C",
"CCOC(=O)c1ccc(C)cc1",
"O=C1CCCCCCCCCCCN1",
"Nc1cc(Cl)c(O)c(Cl)c1"
] | [
"43d47f355799144a034a78304f5d3b276739dc3d130d592ecc28bc621c32c76a",
"d81f7bb593f0f7569aa662be9e556b9261c9ef8ddd3b5a8d900eec1dd8d53479",
"f2ea8c633b6f92a076189e6fdfcaa939dae2620605d728d97288e8fe784807b3",
"ac1e2f5412fe39c026cef62513da0d428f5d07de6994eed746b1d2e97d1e6442",
"6afdf610179609a7e1b67f5c6a1d605d36e... | 1.260422 |
pubchem:743221 | CCN(CC)C(=S)S | 443d2271b8cb07a1ca7ad283226d6ab3426d3b023975455485d6823b368ceb60 | [
"O=[Si]=O",
"O=[N+]([O-])C(Cl)(Cl)Cl",
"CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1",
"C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1",
"O=c1[nH]c(=O)n(Cl)c(=O)n1Cl",
"COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1",
"O=C1NC(=O)c2cc([N+](=O)[O-])ccc21"
] | [
"34f83716011a251044cf41ee99451abb4cbff42d5eb9c964ad4327398a4d01f9",
"75995bc6a699744992214e07f4ef91c19f25fcdeffb1f74f2f200fa57831bdd0",
"de084a80eace962af11f50895166d127d14bbe6e98e1483b224cc5913627d554",
"ec9377327915c18d80a3783a37fd35bca2aff13201adfb9f1b188300364c0260",
"d4a73c43e83a7866c35f70cd9cde08752d6... | 1.260422 |
pubchem:743221 | CC[Sn](Br)(CC)CC | 34cc4a101da2616b1c0e096c8f7ef149567bc24b4c66d49a3dd6363673e1c762 | [
"O=[Si]=O",
"O=[N+]([O-])C(Cl)(Cl)Cl",
"CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1",
"C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1",
"O=c1[nH]c(=O)n(Cl)c(=O)n1Cl",
"COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1",
"O=C1NC(=O)c2cc([N+](=O)[O-])ccc21"
] | [
"34f83716011a251044cf41ee99451abb4cbff42d5eb9c964ad4327398a4d01f9",
"75995bc6a699744992214e07f4ef91c19f25fcdeffb1f74f2f200fa57831bdd0",
"de084a80eace962af11f50895166d127d14bbe6e98e1483b224cc5913627d554",
"ec9377327915c18d80a3783a37fd35bca2aff13201adfb9f1b188300364c0260",
"d4a73c43e83a7866c35f70cd9cde08752d6... | 1.25867 |
pubchem:743221 | CC[Sn](Br)(CC)CC | 34cc4a101da2616b1c0e096c8f7ef149567bc24b4c66d49a3dd6363673e1c762 | [
"CC(C)(OO)c1ccccc1",
"CCCCCCOc1ccccc1C(N)=O",
"C/C=C(C)/C=C/C=C(C)C",
"COCCc1ccc(OCC2CO2)cc1",
"c1ccc([Bi](c2ccccc2)c2ccccc2)cc1",
"O=C(CBr)c1ccc(O)cc1",
"OC1CCCCC1"
] | [
"a7bb5bc451986ead43498eed4bffeebd3d2dd5cb7b1346cc389867f75f200039",
"e518b966af1d9da8fa26e880145ebe22d0a40917ffae3be629e2303e0afefcb1",
"f1e2c1fa3483e6d177ba1f3a3f10ee5360954605ced18f37b231c0684803b1ba",
"28dc463dc33118335a630075fc0ce5b6caf995ab881a36ad5cd1cdd3e1eb9714",
"5c09442f97982a75de9d6e8f122be828f17... | 1.25867 |
pubchem:743221 | O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | cfdde373a2a8c04668f0652fece44be0b654d63b7c5b688a88724d5d4907e07a | [
"CC(C)(OO)c1ccccc1",
"CCCCCCOc1ccccc1C(N)=O",
"C/C=C(C)/C=C/C=C(C)C",
"COCCc1ccc(OCC2CO2)cc1",
"c1ccc([Bi](c2ccccc2)c2ccccc2)cc1",
"O=C(CBr)c1ccc(O)cc1",
"OC1CCCCC1"
] | [
"a7bb5bc451986ead43498eed4bffeebd3d2dd5cb7b1346cc389867f75f200039",
"e518b966af1d9da8fa26e880145ebe22d0a40917ffae3be629e2303e0afefcb1",
"f1e2c1fa3483e6d177ba1f3a3f10ee5360954605ced18f37b231c0684803b1ba",
"28dc463dc33118335a630075fc0ce5b6caf995ab881a36ad5cd1cdd3e1eb9714",
"5c09442f97982a75de9d6e8f122be828f17... | 1.257003 |
pubchem:743221 | O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | cfdde373a2a8c04668f0652fece44be0b654d63b7c5b688a88724d5d4907e07a | [
"CC=CC=CC=O",
"CN=C(NCc1cnc(Cl)s1)N[N+](=O)[O-]",
"O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O",
"COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(NC(C)=O)c2c1O",
"Nc1ccc(C(=O)O)cc1",
"CCCCC/C=C/Cc1cc(O)oc1O",
"Nc1ccc(Cc2ccc(N)cc2)cc1"
] | [
"5c8a54201c4bc7d4e270cf1d56dc678de827454e19bfca3f7745e25b62c894d3",
"21604ac3038285ec97fdc7a8099962e977a839786022fd60d0be17afde2e93e0",
"cb9edcf4cbe9366e222a000433ba77f170a5c56c2bb5a9ed422ad7c564b05185",
"c13edef64af2349f58bd3ff5ff3136c75a11f66128f795a2502121a4992ca8b1",
"8729a1ec63890e92fb74c1345324fdfca4d... | 1.257003 |
pubchem:743221 | O=[N+]([O-])O | 746223a38410ccb722f9d000e7997c45efb69e6ec772013a25d3aa01953298c0 | [
"CC=CC=CC=O",
"CN=C(NCc1cnc(Cl)s1)N[N+](=O)[O-]",
"O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O",
"COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(NC(C)=O)c2c1O",
"Nc1ccc(C(=O)O)cc1",
"CCCCC/C=C/Cc1cc(O)oc1O",
"Nc1ccc(Cc2ccc(N)cc2)cc1"
] | [
"5c8a54201c4bc7d4e270cf1d56dc678de827454e19bfca3f7745e25b62c894d3",
"21604ac3038285ec97fdc7a8099962e977a839786022fd60d0be17afde2e93e0",
"cb9edcf4cbe9366e222a000433ba77f170a5c56c2bb5a9ed422ad7c564b05185",
"c13edef64af2349f58bd3ff5ff3136c75a11f66128f795a2502121a4992ca8b1",
"8729a1ec63890e92fb74c1345324fdfca4d... | 1.257003 |
pubchem:743221 | O=[N+]([O-])O | 746223a38410ccb722f9d000e7997c45efb69e6ec772013a25d3aa01953298c0 | [
"NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O",
"NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O",
"[O-][Br+2]([O-])O",
"Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1",
"CCCCCCCCCCCCO",
"COc1ccc2[nH]cc(CCNC(C)=O)c2c1",
"CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1"
] | [
"e4306a05b1e08d6e0ee1a097f98127ae6668c266ff5f77bd2b968f2124de9f5c",
"9f1f4766e22f0c54e66436de0560acfbb55c275e2f4c2132e6f6e3f469d6a6db",
"783ed87c8fd871698fcd34803ea6d61fd6e6821eb573e1524a3e23c4f6c1a993",
"b1ed323f2cc0977e806d335479949e11bf14eb0f84faeb37bc96123cf98de6a1",
"644dce7ca85a119876d6d761df0aae4c449... | 1.257003 |
pubchem:743221 | N#CC(C#N)=NNc1cccc(Cl)c1 | 10be16bd398bc83ec9efce212aab13deec51c2fe7b145b11aca24c22fad81a4f | [
"NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O",
"NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O",
"[O-][Br+2]([O-])O",
"Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1",
"CCCCCCCCCCCCO",
"COc1ccc2[nH]cc(CCNC(C)=O)c2c1",
"CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1"
] | [
"e4306a05b1e08d6e0ee1a097f98127ae6668c266ff5f77bd2b968f2124de9f5c",
"9f1f4766e22f0c54e66436de0560acfbb55c275e2f4c2132e6f6e3f469d6a6db",
"783ed87c8fd871698fcd34803ea6d61fd6e6821eb573e1524a3e23c4f6c1a993",
"b1ed323f2cc0977e806d335479949e11bf14eb0f84faeb37bc96123cf98de6a1",
"644dce7ca85a119876d6d761df0aae4c449... | 1.255337 |
pubchem:743221 | N#CC(C#N)=NNc1cccc(Cl)c1 | 10be16bd398bc83ec9efce212aab13deec51c2fe7b145b11aca24c22fad81a4f | [
"COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2",
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl",
"Cc1onc(-c2ccccc2)c1C(=O)Cl",
"C=CCc1ccccc1O",
"C=C[Si](OCC)(OCC)OCC",
"CSC1=N[C@@](C)(c2ccccc2)C(=O)N1Nc1ccccc1",
"CCCCCC[N+](=O)[O-]"
] | [
"397cb4ec790a327f36b834a6f46cb0d618db3face36648fd45ddd811ac03d4bd",
"64cfa426e31da08a51db99b8a8733cbc6d64c0f9fa21bab60c723641fbc439eb",
"bfb37735832078137ac352548cd1dd8be394fdc6e4e3c651cb48f6f6bde856b3",
"1a149d4cfb3e1aa0ba0cbf2a3ee7d28fa8cb4d7f38bed7417bfb14f756b7f2a8",
"7bc595f78edc0e5bb52bd76dcaa44b118c0... | 1.255337 |
pubchem:743221 | CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC | a87bf7a6221b6ab108615862e1fe42ad064eb51f20c35573a3f9967cbdd5e0c9 | [
"COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2",
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl",
"Cc1onc(-c2ccccc2)c1C(=O)Cl",
"C=CCc1ccccc1O",
"C=C[Si](OCC)(OCC)OCC",
"CSC1=N[C@@](C)(c2ccccc2)C(=O)N1Nc1ccccc1",
"CCCCCC[N+](=O)[O-]"
] | [
"397cb4ec790a327f36b834a6f46cb0d618db3face36648fd45ddd811ac03d4bd",
"64cfa426e31da08a51db99b8a8733cbc6d64c0f9fa21bab60c723641fbc439eb",
"bfb37735832078137ac352548cd1dd8be394fdc6e4e3c651cb48f6f6bde856b3",
"1a149d4cfb3e1aa0ba0cbf2a3ee7d28fa8cb4d7f38bed7417bfb14f756b7f2a8",
"7bc595f78edc0e5bb52bd76dcaa44b118c0... | 1.25533 |
pubchem:743221 | CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC | a87bf7a6221b6ab108615862e1fe42ad064eb51f20c35573a3f9967cbdd5e0c9 | [
"CC(=O)OC/C=C/c1ccccc1",
"CN(C)C1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12",
"OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1",
"COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC",
"Nc1ccc(Cl)cc1",
"CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](... | [
"433aa9a2876720fcf3037376fe51f314b929001347719c149edec191b4b729ea",
"5818457e541e40272cd1d7fc727303b53d336c66f7954ebf2050d2ca0196192d",
"a2bb2d21a69c6df71e69138c3218e637dd8b0bf01adb12a989c261c846432838",
"7019059fe3be475fd1ebe6877c8c122d276a639dea919aa34de48b7e4de6d5f8",
"4a0bc8c6171c4f6c65d14aa8299a289a25e... | 1.25533 |
pubchem:743221 | COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | ff2eba9112c8b8a0de54154c7434fa1a2e0010fd78b525315e602d1af44488ef | [
"CC(=O)OC/C=C/c1ccccc1",
"CN(C)C1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12",
"OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1",
"COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC",
"Nc1ccc(Cl)cc1",
"CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](... | [
"433aa9a2876720fcf3037376fe51f314b929001347719c149edec191b4b729ea",
"5818457e541e40272cd1d7fc727303b53d336c66f7954ebf2050d2ca0196192d",
"a2bb2d21a69c6df71e69138c3218e637dd8b0bf01adb12a989c261c846432838",
"7019059fe3be475fd1ebe6877c8c122d276a639dea919aa34de48b7e4de6d5f8",
"4a0bc8c6171c4f6c65d14aa8299a289a25e... | 1.255019 |
pubchem:743221 | COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | ff2eba9112c8b8a0de54154c7434fa1a2e0010fd78b525315e602d1af44488ef | [
"COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I",
"c1ccc2c(c1)[nH]c1ccccc12",
"CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1",
"N#CCCN(CCO)CCO",
"CCNCC",
"CCCCc1c(O)[nH]c(=O)n(C2CCCCC2)c1=O",
"O=Cc1ccccc1[N+](=O)[O-]"
] | [
"596d4c10c2657980c1a134a729ea6317b8fd3e7d19cb38e54dabd0a51412d704",
"9e96fbc760d5dafae3139a9eb5180f2991aef3cf204f911cae2b1ddbf8363606",
"6ca01427c3d28a3761b2dca5c9452e9ce13c0e5c6762e6f714f1af5774fdc16e",
"adae747a54e7e764b913d093843f56b8e9c0b6be7212ac0a9594f62016ed1bcb",
"070d85ddd27b46d448b44225863a389bf68... | 1.255019 |
pubchem:743221 | O=S(=O)(O)c1ccc2[nH]c(-c3ccccc3)nc2c1 | 2c72a03ad2083b8be0c5ca35a70a385f157eccd709324bfb9a274d754e0b6960 | [
"COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I",
"c1ccc2c(c1)[nH]c1ccccc12",
"CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1",
"N#CCCN(CCO)CCO",
"CCNCC",
"CCCCc1c(O)[nH]c(=O)n(C2CCCCC2)c1=O",
"O=Cc1ccccc1[N+](=O)[O-]"
] | [
"596d4c10c2657980c1a134a729ea6317b8fd3e7d19cb38e54dabd0a51412d704",
"9e96fbc760d5dafae3139a9eb5180f2991aef3cf204f911cae2b1ddbf8363606",
"6ca01427c3d28a3761b2dca5c9452e9ce13c0e5c6762e6f714f1af5774fdc16e",
"adae747a54e7e764b913d093843f56b8e9c0b6be7212ac0a9594f62016ed1bcb",
"070d85ddd27b46d448b44225863a389bf68... | 1.254384 |
pubchem:743221 | O=S(=O)(O)c1ccc2[nH]c(-c3ccccc3)nc2c1 | 2c72a03ad2083b8be0c5ca35a70a385f157eccd709324bfb9a274d754e0b6960 | [
"CCCCCCOC(=O)CCC",
"Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1",
"CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O",
"CCCC(=O)OCC",
"CC=C(C)C(C)=O",
"O=NN(CCCl)C(=O)NCCCl",
"C=CC=O"
] | [
"9caf053bf85d285ae47e0c684d75fa0c3d72c7724174a9074d4427d3691df6d6",
"dabb3f41137ed1bb4ce0d12238ff4d15b7a2d186d0719ec6ba11dccc42f31a5f",
"d180806f512e137854fca099c4e2292fea19665647c9ac64a26ee81cde9505bc",
"07d961449d7fd570e0af213dff28652cf4a5a6f91f567d3e8e058908dc7be5a2",
"21425dab90cfff9eebbe0caf9e2d4d6c1ac... | 1.254384 |
pubchem:743221 | CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC | 4c852b8b66b7bd3e4e753b5724a4e5d27651e99a41acf888300621c2e3e99ee0 | [
"CCCCCCOC(=O)CCC",
"Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1",
"CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O",
"CCCC(=O)OCC",
"CC=C(C)C(C)=O",
"O=NN(CCCl)C(=O)NCCCl",
"C=CC=O"
] | [
"9caf053bf85d285ae47e0c684d75fa0c3d72c7724174a9074d4427d3691df6d6",
"dabb3f41137ed1bb4ce0d12238ff4d15b7a2d186d0719ec6ba11dccc42f31a5f",
"d180806f512e137854fca099c4e2292fea19665647c9ac64a26ee81cde9505bc",
"07d961449d7fd570e0af213dff28652cf4a5a6f91f567d3e8e058908dc7be5a2",
"21425dab90cfff9eebbe0caf9e2d4d6c1ac... | 1.253645 |
pubchem:743221 | CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC | 4c852b8b66b7bd3e4e753b5724a4e5d27651e99a41acf888300621c2e3e99ee0 | [
"CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1",
"C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1",
"O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O",
"CCCCOC(=O)c1ccc(O)cc1",
"CC(C)Cn1cnc2c(N)nc3ccccc3c21",
"C[Sn](C)(Cl)Cl",
"O=C(NCO)NCO"
] | [
"aa2a1238319f36ccc1507b19f8b931a8d8bbffaba7a2c796ad82df1571f9ff35",
"2c48972f436e0c6fa04a387e3d0c0ba0d2d68d9a38bf8efdd17bb7951ef9cce4",
"358c68e4fbdbb9d597c265afb603977fabddcab984632a4190b9541c6fb22d53",
"b10eddbf9ae2daeef8c866f188362b011ccf9edb03351c2f10d203107c5bb6ac",
"cb372ad0cf51e063333cea5bd29df0ce520... | 1.253645 |
pubchem:743221 | O=C(Oc1cccc2cccnc12)c1ccccc1 | 86243d332e67b8118ae7f8c69cfbdec017550501e67d3b2196ddc860d7af86db | [
"CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1",
"C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1",
"O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O",
"CCCCOC(=O)c1ccc(O)cc1",
"CC(C)Cn1cnc2c(N)nc3ccccc3c21",
"C[Sn](C)(Cl)Cl",
"O=C(NCO)NCO"
] | [
"aa2a1238319f36ccc1507b19f8b931a8d8bbffaba7a2c796ad82df1571f9ff35",
"2c48972f436e0c6fa04a387e3d0c0ba0d2d68d9a38bf8efdd17bb7951ef9cce4",
"358c68e4fbdbb9d597c265afb603977fabddcab984632a4190b9541c6fb22d53",
"b10eddbf9ae2daeef8c866f188362b011ccf9edb03351c2f10d203107c5bb6ac",
"cb372ad0cf51e063333cea5bd29df0ce520... | 1.252503 |
pubchem:743221 | O=C(Oc1cccc2cccnc12)c1ccccc1 | 86243d332e67b8118ae7f8c69cfbdec017550501e67d3b2196ddc860d7af86db | [
"CCCCC(CC)CO[N+](=O)[O-]",
"CCCCc1cc2ccccc2c(OCCN(C)C)n1",
"Nc1ccc(NC(=O)c2ccc(N)cc2)cc1",
"CCCCCCC1CCOC1=O",
"O=C(Oc1ccccc1)c1ccccc1",
"CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C",
"NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O"
] | [
"ac80007a9099d7380b2e439e5a5ea66c12e2f23423e52336f378611986df7ed4",
"f4031995dd480eed2f55b47c998bcb89c0e35c45a18f54942e05554b57cade9e",
"827eab27a70bd91d5b349461ce4a89b21a74fac7babb85d72369dc1754831635",
"f676c131e98119a95da8a162083f4a080cf54fedd0b990b5449ebe7221e2d37a",
"4324e925570ad7d142a2f9ae898480b9965... | 1.252503 |
pubchem:743221 | CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=CC(C(=O)O1)[C@]34O)O2 | dfd72bbbe3049ea76dd29d6ed720b01b15581dffdafdafbf4813800615b769a9 | [
"CCCCC(CC)CO[N+](=O)[O-]",
"CCCCc1cc2ccccc2c(OCCN(C)C)n1",
"Nc1ccc(NC(=O)c2ccc(N)cc2)cc1",
"CCCCCCC1CCOC1=O",
"O=C(Oc1ccccc1)c1ccccc1",
"CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C",
"NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O"
] | [
"ac80007a9099d7380b2e439e5a5ea66c12e2f23423e52336f378611986df7ed4",
"f4031995dd480eed2f55b47c998bcb89c0e35c45a18f54942e05554b57cade9e",
"827eab27a70bd91d5b349461ce4a89b21a74fac7babb85d72369dc1754831635",
"f676c131e98119a95da8a162083f4a080cf54fedd0b990b5449ebe7221e2d37a",
"4324e925570ad7d142a2f9ae898480b9965... | 1.252003 |
pubchem:743221 | CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=CC(C(=O)O1)[C@]34O)O2 | dfd72bbbe3049ea76dd29d6ed720b01b15581dffdafdafbf4813800615b769a9 | [
"O=Cc1ccc(Cl)c([N+](=O)[O-])c1",
"CCCCOC(=O)/C=C\\C(=O)OCCCC",
"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1",
"COc1cc(C(=S)N2CCOCC2)ccc1O",
"c1ccc2c(c1)Oc1ccccc1S2",
"O=C/C=C/c1ccccc1",
"COC(=O)/C=C(\\C)CCC=C(C)C"
] | [
"06e3691f158dd26c9aba384c036e569d50d8cd88df62b16ef83b2a87b3f8169a",
"d2fe1165f821c17b761647b9bdfb4fa0f2f61cc800601fc58024d0f5a12ec596",
"9f09c431f39b4d7ca96ae77891f5e666da92e411cd7f7d6fb689062a6d61332d",
"cbeb44475dd43d296f567e9bc5974534e4f630538659569b1a5296ad2de266bf",
"50b3a16a1a82b33f289574c43b255b765b7... | 1.252003 |
pubchem:743221 | CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4OC4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C | 0441d6fbab032db862ea7f1c80dc9f2e7952d0a5538644d2b3ce34282fa7d072 | [
"O=Cc1ccc(Cl)c([N+](=O)[O-])c1",
"CCCCOC(=O)/C=C\\C(=O)OCCCC",
"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1",
"COc1cc(C(=S)N2CCOCC2)ccc1O",
"c1ccc2c(c1)Oc1ccccc1S2",
"O=C/C=C/c1ccccc1",
"COC(=O)/C=C(\\C)CCC=C(C)C"
] | [
"06e3691f158dd26c9aba384c036e569d50d8cd88df62b16ef83b2a87b3f8169a",
"d2fe1165f821c17b761647b9bdfb4fa0f2f61cc800601fc58024d0f5a12ec596",
"9f09c431f39b4d7ca96ae77891f5e666da92e411cd7f7d6fb689062a6d61332d",
"cbeb44475dd43d296f567e9bc5974534e4f630538659569b1a5296ad2de266bf",
"50b3a16a1a82b33f289574c43b255b765b7... | 1.250837 |
pubchem:743221 | CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4OC4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C | 0441d6fbab032db862ea7f1c80dc9f2e7952d0a5538644d2b3ce34282fa7d072 | [
"O=C(O)/C=C/C(=O)O",
"CC1=CC(=C(c2ccc(Nc3ccc(S(=O)(=O)O)cc3)cc2)c2ccc(Nc3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2)C=CC1=N",
"c1ccncc1",
"COc1ccccc1OCC(O)CO",
"CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1",
"[O-][n+]1ccc(Cl)cc1",
"CC1CCC(=O)O1"
] | [
"a7dbaf4da6a230561c28420f7dd20517bb5dfc89c8c809d617bb0c1f4c255a9b",
"34b01b39bde6ba13797031cfed73efb15a257d860d276ec9b5cfed2697185191",
"75c7a4b0b41e43900bfb8055909b37897a5e104541d35413384b7ff9a1c88b83",
"056d9255e47622c1b3a86a36b17e80b845aff118df7ac196ea371b6a3d64bb18",
"06ecaede9a4cddb28f09a7fc9e580e38aa6... | 1.250837 |
pubchem:743221 | C=CC(=O)OCC(CO)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | 86eb463bafc622673c467704313437aa26d41b710dcf0da475f1e9d5e79f97a5 | [
"O=C(O)/C=C/C(=O)O",
"CC1=CC(=C(c2ccc(Nc3ccc(S(=O)(=O)O)cc3)cc2)c2ccc(Nc3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2)C=CC1=N",
"c1ccncc1",
"COc1ccccc1OCC(O)CO",
"CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1",
"[O-][n+]1ccc(Cl)cc1",
"CC1CCC(=O)O1"
] | [
"a7dbaf4da6a230561c28420f7dd20517bb5dfc89c8c809d617bb0c1f4c255a9b",
"34b01b39bde6ba13797031cfed73efb15a257d860d276ec9b5cfed2697185191",
"75c7a4b0b41e43900bfb8055909b37897a5e104541d35413384b7ff9a1c88b83",
"056d9255e47622c1b3a86a36b17e80b845aff118df7ac196ea371b6a3d64bb18",
"06ecaede9a4cddb28f09a7fc9e580e38aa6... | 1.250511 |
pubchem:743221 | C=CC(=O)OCC(CO)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | 86eb463bafc622673c467704313437aa26d41b710dcf0da475f1e9d5e79f97a5 | [
"CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC",
"NS(=O)(=O)Cc1noc2ccccc12",
"O=C(OCCc1ccccc1)c1ccccc1",
"O=C1CCCO1",
"CCCCSP(=O)(SCCCC)SCCCC",
"COc1ccccc1N1CCNCC1",
"CCCCCCCCCc1ccc(O)cc1"
] | [
"7b6338dbe547e4a1e5f8630b26550a289e76204e49ff51345b44f5bef09a228d",
"4105b145dd5dfc3d1fbb0c7f6020d127fb1691a99529748c12e194c4c56ea4d9",
"821e28052f16ee8f1be60f629380e705ebfb4ffe20a446e829bc5b30316b987d",
"b2a02ad4ea5295cb11e1032a0e4be96b7b484b142853af9cd02b415d82b4bc9a",
"e4145c1ec0b5331720508fb7aa8ed5d62e2... | 1.250511 |
pubchem:743221 | Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C | 6be8d5af508c19433f56814945f33e457d010f342b0a0adefe482551e2451d7c | [
"CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC",
"NS(=O)(=O)Cc1noc2ccccc12",
"O=C(OCCc1ccccc1)c1ccccc1",
"O=C1CCCO1",
"CCCCSP(=O)(SCCCC)SCCCC",
"COc1ccccc1N1CCNCC1",
"CCCCCCCCCc1ccc(O)cc1"
] | [
"7b6338dbe547e4a1e5f8630b26550a289e76204e49ff51345b44f5bef09a228d",
"4105b145dd5dfc3d1fbb0c7f6020d127fb1691a99529748c12e194c4c56ea4d9",
"821e28052f16ee8f1be60f629380e705ebfb4ffe20a446e829bc5b30316b987d",
"b2a02ad4ea5295cb11e1032a0e4be96b7b484b142853af9cd02b415d82b4bc9a",
"e4145c1ec0b5331720508fb7aa8ed5d62e2... | 1.250365 |
pubchem:743221 | Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C | 6be8d5af508c19433f56814945f33e457d010f342b0a0adefe482551e2451d7c | [
"CNC(=O)c1ccccc1",
"CCCCCCC1(C)CCC(=O)O1",
"OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO",
"CCCCCCCCCCCCCCCC",
"COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl",
"COc1cc(-c2ccc(N)c(OC)c2)ccc1N",
"O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
] | [
"1a3338eedd6bb9d870e7be7909c8f79485c496589870fca7ffb734685bc03541",
"f818b0413114e1d9e3891017d37d632d627fac600a93777d1a3f1cc642330f0e",
"27c4ea905893dc4ad4dbe255893c5e255a8c9026bad29d8e6acdf99e8187cafe",
"a0105e01d2acd079eeeba226fef186ff3319c53c9222a7ccbd7e53b799f2606e",
"c6ec268e1bd97224e8ef544ab8bbbd456cc... | 1.250365 |
pubchem:743224 | Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1 | 67408a6cdc1b6fc2b9e2c483f17eb193e95289a54543b4e8085d74bb5017d3cd | [
"CCCBr",
"NC[C@H](O)c1ccc(O)c(O)c1",
"COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC",
"CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O",
"COc1ccc(Nc2ccc(OC)cc2)cc1",
"C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1",
"CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1"
] | [
"3ce6173f5159aa3d2d8eca9a1133632a21ac581a09c8cff0cc204c51b66aea49",
"1cc935a7fc46e4e97c118f3918ab4e2f7bb5ba28932cf64aabdbade72dc55397",
"68f29db732339a1944a243adc3221cc153b49b7c5a85d00bc2ed88700099034b",
"d6f08fb798f93150e365689d55379b1cebd13fe8c75ce910d9d4d7bff85c130e",
"3167ec624f19fe5feea6ad2094b4f41ba0a... | 1.347003 |
pubchem:743224 | Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1 | 67408a6cdc1b6fc2b9e2c483f17eb193e95289a54543b4e8085d74bb5017d3cd | [
"CCOc1ccc(OCC)c(Cl)c1",
"COC(=O)C1=CCCN(C)C1",
"COc1ccccc1OCC(O)CO",
"OC1(c2ccc(Cl)cc2)CCNCC1",
"CCNc1nc(NC(C)C(C)C)nc(SC)n1",
"Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C",
"OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O... | [
"4adf3d19f8ec0050e8d86e8409d09d95adf8119d77c3333f590cda839c73c852",
"f50474da123ecd1934fa9ba64f766472552c3b1bf24d6e6d80518c7862aa9f3d",
"056d9255e47622c1b3a86a36b17e80b845aff118df7ac196ea371b6a3d64bb18",
"3f08f4cfd72c5f3ac3e208ce53032e187ef18a9851b9c45fa635bdc711eb7cba",
"ed2b685669f29bd53bdc6dc76990ea895a3... | 1.347003 |
pubchem:743224 | C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O | 5c26f9cdcaa210c806372e8befe94280dc53c1a164968fb11bdb15d667a508c9 | [
"CCOc1ccc(OCC)c(Cl)c1",
"COC(=O)C1=CCCN(C)C1",
"COc1ccccc1OCC(O)CO",
"OC1(c2ccc(Cl)cc2)CCNCC1",
"CCNc1nc(NC(C)C(C)C)nc(SC)n1",
"Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C",
"OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O... | [
"4adf3d19f8ec0050e8d86e8409d09d95adf8119d77c3333f590cda839c73c852",
"f50474da123ecd1934fa9ba64f766472552c3b1bf24d6e6d80518c7862aa9f3d",
"056d9255e47622c1b3a86a36b17e80b845aff118df7ac196ea371b6a3d64bb18",
"3f08f4cfd72c5f3ac3e208ce53032e187ef18a9851b9c45fa635bdc711eb7cba",
"ed2b685669f29bd53bdc6dc76990ea895a3... | 1.345872 |
pubchem:743224 | C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O | 5c26f9cdcaa210c806372e8befe94280dc53c1a164968fb11bdb15d667a508c9 | [
"O=CCCl",
"CCCCCCCCCCCCCCCCCCOCC(O)CO",
"O=C(NCCO[N+](=O)[O-])c1cccnc1",
"Cc1c(C(=O)O)c(O)cc2c(O)c3c(c(O)c12)C(=O)C([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C3=O",
"O=Cc1cccc(Oc2ccccc2)c1",
"NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O",
"Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1"
] | [
"5b9f7ba77439fe819215519566522ee8ed451bbc27ecfc4dd5b2512964488953",
"962877a008092020cfc515e45e512ef658ffccb93fe4a656fe718af26337ecd2",
"b30b9d8070211f8662d136e7ffad51090bf693903b9c9683e1cbf3b992884fc4",
"1313cec0d6f028ff18bcef38660a94f92e4e1392112a34ddb2c4accaae97ad27",
"da91d9a2b8ff0f369ff93a4bb0d54a8a988... | 1.345872 |
pubchem:743224 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 53ce46e399eb4faf3b02e9ced2b3c2f04c53c8076c76ee22b976878b939e574d | [
"O=CCCl",
"CCCCCCCCCCCCCCCCCCOCC(O)CO",
"O=C(NCCO[N+](=O)[O-])c1cccnc1",
"Cc1c(C(=O)O)c(O)cc2c(O)c3c(c(O)c12)C(=O)C([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C3=O",
"O=Cc1cccc(Oc2ccccc2)c1",
"NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O",
"Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1"
] | [
"5b9f7ba77439fe819215519566522ee8ed451bbc27ecfc4dd5b2512964488953",
"962877a008092020cfc515e45e512ef658ffccb93fe4a656fe718af26337ecd2",
"b30b9d8070211f8662d136e7ffad51090bf693903b9c9683e1cbf3b992884fc4",
"1313cec0d6f028ff18bcef38660a94f92e4e1392112a34ddb2c4accaae97ad27",
"da91d9a2b8ff0f369ff93a4bb0d54a8a988... | 1.343562 |
pubchem:743224 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 53ce46e399eb4faf3b02e9ced2b3c2f04c53c8076c76ee22b976878b939e574d | [
"Cc1cc(-c2ccc(N)c(C)c2)ccc1N",
"CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1",
"O=C(O)c1cccnc1",
"O=C(CS)OCCOC(=O)CS",
"CN(C)CCCN(C)C",
"CCC(Br)(CC)C(=O)NC(N)=O",
"CC(=O)OCC(=O)[C@@]1(O)CCC2C3CC=C4CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C"
] | [
"423f782a40710c6fa07d4d07f034d339553b5869e990bb87a870adae2118a50b",
"af34500c295020cc08e3cc12816d8dea83b87c765bd676731952a4f4371f9108",
"8588624d41433ca4c01a782964f4a21f5ecf0caa923d5e355eef834ac8f689bc",
"23e0a6abf4397668ae984cf59b8011bfd11f79c372b7f0c7518a828a0bef3620",
"6961ee57f6aec367b12483031dac1d49925... | 1.343562 |
pubchem:743224 | C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O | 927d586e7c04158f9a63aa9ee0ad00169ab043746b776c94815a7f3179e30bbc | [
"Cc1cc(-c2ccc(N)c(C)c2)ccc1N",
"CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1",
"O=C(O)c1cccnc1",
"O=C(CS)OCCOC(=O)CS",
"CN(C)CCCN(C)C",
"CCC(Br)(CC)C(=O)NC(N)=O",
"CC(=O)OCC(=O)[C@@]1(O)CCC2C3CC=C4CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C"
] | [
"423f782a40710c6fa07d4d07f034d339553b5869e990bb87a870adae2118a50b",
"af34500c295020cc08e3cc12816d8dea83b87c765bd676731952a4f4371f9108",
"8588624d41433ca4c01a782964f4a21f5ecf0caa923d5e355eef834ac8f689bc",
"23e0a6abf4397668ae984cf59b8011bfd11f79c372b7f0c7518a828a0bef3620",
"6961ee57f6aec367b12483031dac1d49925... | 1.342751 |
pubchem:743224 | C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O | 927d586e7c04158f9a63aa9ee0ad00169ab043746b776c94815a7f3179e30bbc | [
"CC(C)C(=O)OC(=O)C(C)C",
"O=c1[nH]c(=O)n(Cl)c(=O)n1Cl",
"CC(O)C(=O)O",
"COP(=S)(OC)Oc1ccc(S(N)(=O)=O)cc1",
"CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C",
"O=C(O)C1(C(=O)O)CCC1",
"CCC1CCC(=O)O1"
] | [
"4f569b10668599a03a9f04d3809a6505ee32c89cd692ced0de68f22bc6925777",
"d4a73c43e83a7866c35f70cd9cde08752d657ed55e6e38b2a5163d1b6a566a37",
"524d12ecf06875ac03b6ad8e9b7bfd2895f887f33d328383075fd0d33743c034",
"2022752d6b4ee5b2bb7d73878a615d2cd02b673a310da434f157e33b3ef40d97",
"8fe76c56662b20be468938454db1b4f8ff0... | 1.342751 |
pubchem:743224 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 55034b9dfd025da9ba753f92a9c67764836dc7b117a8e8cb48cd54f08ec24a22 | [
"CC(C)C(=O)OC(=O)C(C)C",
"O=c1[nH]c(=O)n(Cl)c(=O)n1Cl",
"CC(O)C(=O)O",
"COP(=S)(OC)Oc1ccc(S(N)(=O)=O)cc1",
"CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C",
"O=C(O)C1(C(=O)O)CCC1",
"CCC1CCC(=O)O1"
] | [
"4f569b10668599a03a9f04d3809a6505ee32c89cd692ced0de68f22bc6925777",
"d4a73c43e83a7866c35f70cd9cde08752d657ed55e6e38b2a5163d1b6a566a37",
"524d12ecf06875ac03b6ad8e9b7bfd2895f887f33d328383075fd0d33743c034",
"2022752d6b4ee5b2bb7d73878a615d2cd02b673a310da434f157e33b3ef40d97",
"8fe76c56662b20be468938454db1b4f8ff0... | 1.341982 |
pubchem:743224 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 55034b9dfd025da9ba753f92a9c67764836dc7b117a8e8cb48cd54f08ec24a22 | [
"CC(C)=CCCC(C)CCO",
"COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1",
"CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12",
"Brc1c2ccccc2cc2ccccc12",
"NC(CS)C(=O)O",
"COc1nc(NC(C)C)nc(NC(C)C)n1",
"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1"
] | [
"a1f707f82387b083a1fc4b91113ef59c54d4822a421e13dee338f08c9a538e46",
"60410873561b888747df7e44b0cebe17dbe7bd919d3485a1513c699466c35137",
"0fbcc87ba67e0ae592db7d0edb5b86a9d73a7159c4742db29b4061a5d63a69fd",
"ad32ba01ee49567d60335970b00510671174053610dfd53b95d50e80d4a04a70",
"91a3cd025fca11571db3049730d912ee709... | 1.341982 |
pubchem:743224 | On1ccccc1=S | 10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c | [
"CC(C)=CCCC(C)CCO",
"COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1",
"CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12",
"Brc1c2ccccc2cc2ccccc12",
"NC(CS)C(=O)O",
"COc1nc(NC(C)C)nc(NC(C)C)n1",
"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1"
] | [
"a1f707f82387b083a1fc4b91113ef59c54d4822a421e13dee338f08c9a538e46",
"60410873561b888747df7e44b0cebe17dbe7bd919d3485a1513c699466c35137",
"0fbcc87ba67e0ae592db7d0edb5b86a9d73a7159c4742db29b4061a5d63a69fd",
"ad32ba01ee49567d60335970b00510671174053610dfd53b95d50e80d4a04a70",
"91a3cd025fca11571db3049730d912ee709... | 1.337387 |
pubchem:743224 | On1ccccc1=S | 10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c | [
"C[N+](C)(C)CCO",
"SCCOCCOCCS",
"CCCCC/C=C/CC(=O)OC",
"CC(C)=CCC[C@@](C)(O)[C@H]1CC=C(C)CC1",
"CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1",
"CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O",
"CC(C)OC(=O)c1ccccc1"
] | [
"ee2f222c864a3340cb6dc5c1a21fddcc9b162b0220641118d30f914132fc0aff",
"a825fb037f14e4925600b38b68abd7f7a470c01874ee23c27a144d4c81598d08",
"41173f7e570692c2e3da70063137f05dc8c64de915dbaf6814a3b7d4750631bf",
"c8fd8cf775c617d1467dfbcab5bf4d3dc75102d96959c69bb1e4ad2df031e136",
"b4518f61796109bc4bb94c6924d2307d148... | 1.337387 |
pubchem:743224 | CN(C)C(=S)SSC(=S)N(C)C | 6847e398d88bb14f12298d5d745505866749585d4fe3b53369dde1c0aa962ce0 | [
"C[N+](C)(C)CCO",
"SCCOCCOCCS",
"CCCCC/C=C/CC(=O)OC",
"CC(C)=CCC[C@@](C)(O)[C@H]1CC=C(C)CC1",
"CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1",
"CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O",
"CC(C)OC(=O)c1ccccc1"
] | [
"ee2f222c864a3340cb6dc5c1a21fddcc9b162b0220641118d30f914132fc0aff",
"a825fb037f14e4925600b38b68abd7f7a470c01874ee23c27a144d4c81598d08",
"41173f7e570692c2e3da70063137f05dc8c64de915dbaf6814a3b7d4750631bf",
"c8fd8cf775c617d1467dfbcab5bf4d3dc75102d96959c69bb1e4ad2df031e136",
"b4518f61796109bc4bb94c6924d2307d148... | 1.335356 |
pubchem:743224 | CN(C)C(=S)SSC(=S)N(C)C | 6847e398d88bb14f12298d5d745505866749585d4fe3b53369dde1c0aa962ce0 | [
"OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
"COc1ccc(O)c(C(C)(C)C)c1",
"CC[N+]1(C)CCCC1",
"CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O",
"CCC(=O)/C=C/c1ccc(OC)cc1",
"Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl",
"CC(=O)O[C@@H]1CC2C3CCc4cc(OC(=O)c5ccccc5)ccc4C3CCC2(C)[C@H]1OC(C)=O"
] | [
"59926d720315934dbf750189f98a8cd93bdfca65a8683567eea7865c32f54673",
"673842a10cc4f30d2298115a97611092f3203608b7c5ba41c13b0ee200895fb6",
"32ba3bd7835496b08e7009f93dc18fdfda3b338ad04763074c62dbbb6213a7de",
"c28dc06a5aea7b75fb6f65da2c912c048a15d78775e5271f1501d51aca569202",
"0f0b005a17ed7b2fbe661fdc95d3ce0fa0b... | 1.335356 |
pubchem:743224 | Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1 | d9bccb3adef0c34eba821f7b072911351242eea52f051f1667989b1e4cc6d252 | [
"OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
"COc1ccc(O)c(C(C)(C)C)c1",
"CC[N+]1(C)CCCC1",
"CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O",
"CCC(=O)/C=C/c1ccc(OC)cc1",
"Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl",
"CC(=O)O[C@@H]1CC2C3CCc4cc(OC(=O)c5ccccc5)ccc4C3CCC2(C)[C@H]1OC(C)=O"
] | [
"59926d720315934dbf750189f98a8cd93bdfca65a8683567eea7865c32f54673",
"673842a10cc4f30d2298115a97611092f3203608b7c5ba41c13b0ee200895fb6",
"32ba3bd7835496b08e7009f93dc18fdfda3b338ad04763074c62dbbb6213a7de",
"c28dc06a5aea7b75fb6f65da2c912c048a15d78775e5271f1501d51aca569202",
"0f0b005a17ed7b2fbe661fdc95d3ce0fa0b... | 1.334687 |
pubchem:743224 | Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1 | d9bccb3adef0c34eba821f7b072911351242eea52f051f1667989b1e4cc6d252 | [
"C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12",
"O=C(Cl)c1ccc(C(=O)Cl)cc1",
"CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N",
"OCCCc1ccccc1",
"BrCCCCBr",
"CNc1ccc([N+](=O)[O-])cc1",
"CCCC[N+]1(C)CCCCC1"
] | [
"3bb60fce1e0571ac6a4b7c93a616616ee52f87e83e61f088919054092fcb55f5",
"e878a3b989c0dc0c11dc2b051d7f2307bf31ad3e95491988f6282a4439355911",
"16e594bfca8e0e8563d59176599495b3bc2c65577c2f89fd22be1590841318b8",
"22bf303dafd6834620595d06f830beada17171a3c2c449ee1c06cf42b41cc172",
"e53d2d589d85af05a38ae703e0fc5f6846f... | 1.334687 |
pubchem:743224 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | 585572f371657c1c22c476d90579a98c4feb7aeebdefd6c534e5e5ffd78b0ab4 | [
"C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12",
"O=C(Cl)c1ccc(C(=O)Cl)cc1",
"CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N",
"OCCCc1ccccc1",
"BrCCCCBr",
"CNc1ccc([N+](=O)[O-])cc1",
"CCCC[N+]1(C)CCCCC1"
] | [
"3bb60fce1e0571ac6a4b7c93a616616ee52f87e83e61f088919054092fcb55f5",
"e878a3b989c0dc0c11dc2b051d7f2307bf31ad3e95491988f6282a4439355911",
"16e594bfca8e0e8563d59176599495b3bc2c65577c2f89fd22be1590841318b8",
"22bf303dafd6834620595d06f830beada17171a3c2c449ee1c06cf42b41cc172",
"e53d2d589d85af05a38ae703e0fc5f6846f... | 1.333668 |
pubchem:743224 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | 585572f371657c1c22c476d90579a98c4feb7aeebdefd6c534e5e5ffd78b0ab4 | [
"CC(C)CCCCCOC(=O)CS",
"CC(=O)c1cccnc1",
"Cc1ccc(Cl)cc1",
"CCCN1CCCCC1C(=O)Nc1c(C)cccc1C",
"CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12",
"CCCC[N+](CCCC)(CCCC)CCCC",
"CC(=O)Oc1ccccc1C(=O)O"
] | [
"64f2fd6bf54b768fdafae0a1f201a8b914ae4358e9cc1a44f78e15d1e0b2b575",
"74968503caaffa258bd4f0fd416ce49560ceeaab599ff97be06245842718bcff",
"c87505c7f294f7429a12bd7a9d4ead1e46695f20b12f859f36061f5a4d2508d3",
"e6eb1a3faede85c69f07db9d7650a15fd07edee0a542043485cdaf81407df0a5",
"213d6361768db9e5ab07e0a7b441652d371... | 1.333668 |
pubchem:743224 | CCN(CC)C(=S)SSC(=S)N(CC)CC | 5ef5fef234fae98d5d5f7dc49d339dcf88dc1b3ebdd2862c898540134c612799 | [
"CC(C)CCCCCOC(=O)CS",
"CC(=O)c1cccnc1",
"Cc1ccc(Cl)cc1",
"CCCN1CCCCC1C(=O)Nc1c(C)cccc1C",
"CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12",
"CCCC[N+](CCCC)(CCCC)CCCC",
"CC(=O)Oc1ccccc1C(=O)O"
] | [
"64f2fd6bf54b768fdafae0a1f201a8b914ae4358e9cc1a44f78e15d1e0b2b575",
"74968503caaffa258bd4f0fd416ce49560ceeaab599ff97be06245842718bcff",
"c87505c7f294f7429a12bd7a9d4ead1e46695f20b12f859f36061f5a4d2508d3",
"e6eb1a3faede85c69f07db9d7650a15fd07edee0a542043485cdaf81407df0a5",
"213d6361768db9e5ab07e0a7b441652d371... | 1.330004 |
pubchem:743224 | CCN(CC)C(=S)SSC(=S)N(CC)CC | 5ef5fef234fae98d5d5f7dc49d339dcf88dc1b3ebdd2862c898540134c612799 | [
"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI",
"O=C1CCCN1CCO",
"CCc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1",
"OC/C(Br)=C(\\Br)CO",
"CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1",
"O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl",
"C=COCC1CCC(COC=C)CC1"
] | [
"325bd91ed5a54cbbe410186861017b375bf5abab665ecc33338eb3f2aab3ffa4",
"5d0a9f676831c8ca30c359d75144772c07a489eef86dedaac93ad27826e02a5c",
"e3a9041eb18e6d08a434ae949542320e81e8130488c386e7f28f1dfe9116215b",
"c18c3100e87bf165fb4fe326d6ca4ba7861291a019e3e13df318619e54616593",
"9cdc566d4f07dae5d5ec26338895eb8232b... | 1.330004 |
pubchem:743224 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI",
"O=C1CCCN1CCO",
"CCc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1",
"OC/C(Br)=C(\\Br)CO",
"CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1",
"O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl",
"C=COCC1CCC(COC=C)CC1"
] | [
"325bd91ed5a54cbbe410186861017b375bf5abab665ecc33338eb3f2aab3ffa4",
"5d0a9f676831c8ca30c359d75144772c07a489eef86dedaac93ad27826e02a5c",
"e3a9041eb18e6d08a434ae949542320e81e8130488c386e7f28f1dfe9116215b",
"c18c3100e87bf165fb4fe326d6ca4ba7861291a019e3e13df318619e54616593",
"9cdc566d4f07dae5d5ec26338895eb8232b... | 1.325138 |
pubchem:743224 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"Cc1cc(=O)oc2cc(N(C)C)ccc12",
"CCC1(c2ccccc2)C(=O)NC(=O)NC1=O",
"Nc1ccccc1",
"FC(F)(F)C(Cl)Br",
"Oc1ccccc1-c1ccccc1",
"O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccccc3)c(O)ccc2c1",
"O=C(O)Cc1cccc2ccccc12"
] | [
"cc931a087cfcf7f25aa80b6338926fbc69ff6e7d6b50e21f80f292fd35b531ce",
"de727e85f2cc47557cc33d4914d62b7e2dc892caec764d46ed4b185ddb138c5d",
"21e9e6150c40c85711414c26e90362e12f4a60827a92f99cb2fad08748e20990",
"4c91c4a81264dbc932c8237846c7a7620c9068581a6db70fb76ab6d0f07c4f7a",
"7b37e59d2eb1b43f6850dea1491c866d055... | 1.325138 |
pubchem:743224 | c1ccc([Sn](c2ccccc2)c2ccccc2)cc1 | 22c2d7f3f6d18516a7580ad575294dbf512004cb349390cf00d6c7e62c6d5561 | [
"Cc1cc(=O)oc2cc(N(C)C)ccc12",
"CCC1(c2ccccc2)C(=O)NC(=O)NC1=O",
"Nc1ccccc1",
"FC(F)(F)C(Cl)Br",
"Oc1ccccc1-c1ccccc1",
"O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccccc3)c(O)ccc2c1",
"O=C(O)Cc1cccc2ccccc12"
] | [
"cc931a087cfcf7f25aa80b6338926fbc69ff6e7d6b50e21f80f292fd35b531ce",
"de727e85f2cc47557cc33d4914d62b7e2dc892caec764d46ed4b185ddb138c5d",
"21e9e6150c40c85711414c26e90362e12f4a60827a92f99cb2fad08748e20990",
"4c91c4a81264dbc932c8237846c7a7620c9068581a6db70fb76ab6d0f07c4f7a",
"7b37e59d2eb1b43f6850dea1491c866d055... | 1.320338 |
pubchem:743224 | c1ccc([Sn](c2ccccc2)c2ccccc2)cc1 | 22c2d7f3f6d18516a7580ad575294dbf512004cb349390cf00d6c7e62c6d5561 | [
"C[C@]1(Cn2ccnn2)C(C(=O)O)N2C(=O)C[C@H]2S1(=O)=O",
"Cc1cccc2c1cc1ccc3cccc4ccc2c1c34",
"CC/C=C\\CCOC(=O)CCCCC",
"CCN(CC)c1cc(C)nc2ncnn12",
"CNC",
"CC(C)=CC=O",
"CCCCCCCCC(=O)OCC"
] | [
"369f7e317476748d94b4b88894938c8911543005a64f418d630d7d469db7d009",
"7e21a6733c9061a6c869e149e48f3d6367d77ad1d502c531bc2bf227b04a89b7",
"4362002b5ed2e0c7b32d9b77b5e04fbdf13eb552174cf951c3cb63a386ed1f6d",
"42d7a147cd34f5ab06397d92d7e609e2171d88e73870cb5e41bdea1ffe951995",
"047aaa859de4a39a1f4a0eaa77119edccc8... | 1.320338 |
pubchem:743224 | CCCC[Sn](Cl)(Cl)CCCC | d356445fd4dd712b5dfcb005dddbec096782628302bd97ca917b681f002aa4ed | [
"C[C@]1(Cn2ccnn2)C(C(=O)O)N2C(=O)C[C@H]2S1(=O)=O",
"Cc1cccc2c1cc1ccc3cccc4ccc2c1c34",
"CC/C=C\\CCOC(=O)CCCCC",
"CCN(CC)c1cc(C)nc2ncnn12",
"CNC",
"CC(C)=CC=O",
"CCCCCCCCC(=O)OCC"
] | [
"369f7e317476748d94b4b88894938c8911543005a64f418d630d7d469db7d009",
"7e21a6733c9061a6c869e149e48f3d6367d77ad1d502c531bc2bf227b04a89b7",
"4362002b5ed2e0c7b32d9b77b5e04fbdf13eb552174cf951c3cb63a386ed1f6d",
"42d7a147cd34f5ab06397d92d7e609e2171d88e73870cb5e41bdea1ffe951995",
"047aaa859de4a39a1f4a0eaa77119edccc8... | 1.320338 |
pubchem:743224 | CCCC[Sn](Cl)(Cl)CCCC | d356445fd4dd712b5dfcb005dddbec096782628302bd97ca917b681f002aa4ed | [
"NC(O)=NO",
"CCO[Si](CCCNC(N)=O)(OCC)OCC",
"CCCC1CCCC(=O)O1",
"COS(=O)(=O)OC",
"Nc1ccc(Cl)cc1Cl",
"CC(=O)[C@]1(O)C=C2C(=O)c3c(c(O)c4ccccc4c3O)C(=O)C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1",
"Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2"
] | [
"acad1ddc10b9aca82cd32bcd2ca64705a418d02d7070cc0726b3169a5020c9c6",
"2987a52aa268457e28af81ae8db4d2deda65faaf11d5bbef4973813a404c4b74",
"843e7f9c70a3dab6bcd7182d384b4f0c7638605adcff52b430c8723039cf92fc",
"b93d861f01a655cb507bfa9451b99b9285ddcc1a53e72811399ce6c7fc218449",
"bf8d37d641ac6be2edde7ccbb591e4bc6c2... | 1.320338 |
pubchem:743224 | c1ccc([Sn+](c2ccccc2)c2ccccc2)cc1 | eea5f0862fc8c70baa2ad66e4509690ebb1a0da955deeb2d09d5acdd9faf61f7 | [
"NC(O)=NO",
"CCO[Si](CCCNC(N)=O)(OCC)OCC",
"CCCC1CCCC(=O)O1",
"COS(=O)(=O)OC",
"Nc1ccc(Cl)cc1Cl",
"CC(=O)[C@]1(O)C=C2C(=O)c3c(c(O)c4ccccc4c3O)C(=O)C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1",
"Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2"
] | [
"acad1ddc10b9aca82cd32bcd2ca64705a418d02d7070cc0726b3169a5020c9c6",
"2987a52aa268457e28af81ae8db4d2deda65faaf11d5bbef4973813a404c4b74",
"843e7f9c70a3dab6bcd7182d384b4f0c7638605adcff52b430c8723039cf92fc",
"b93d861f01a655cb507bfa9451b99b9285ddcc1a53e72811399ce6c7fc218449",
"bf8d37d641ac6be2edde7ccbb591e4bc6c2... | 1.318666 |
pubchem:743224 | c1ccc([Sn+](c2ccccc2)c2ccccc2)cc1 | eea5f0862fc8c70baa2ad66e4509690ebb1a0da955deeb2d09d5acdd9faf61f7 | [
"OCCOCCOCCOCCO",
"Brc1c(Br)c(Br)c(Br)c(Br)c1Br",
"CC1=Nc2ccccc2C1(C)C",
"O=[N+]([O-])c1ccccc1O",
"Nc1cccnc1",
"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O",
"CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21"
] | [
"159488fd3a0edba30381b55e4109c7e2ce4e9fe3882d457912e9dc892c6b3807",
"c388e55219dce9a1833ed25f90f30da9ed9d84d91266f7238ae4f96e25a214be",
"5f8923542b60fe16000accdd9676ee76e2d29c90c09a63fcfe6469d9782ccf69",
"1ea98b6395e7bfaab0a22c7acf9a57c4f99c11e18a1cf0d2e28039797677498f",
"5c6b491bd74ef8a121b71c8072afe97a560... | 1.318666 |
pubchem:743224 | Oc1cccc2cccnc12 | 64ea0c1a0edd331ccac8b074f3c1703eab63512bec5f34e27a79dcf899bf954f | [
"OCCOCCOCCOCCO",
"Brc1c(Br)c(Br)c(Br)c(Br)c1Br",
"CC1=Nc2ccccc2C1(C)C",
"O=[N+]([O-])c1ccccc1O",
"Nc1cccnc1",
"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O",
"CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21"
] | [
"159488fd3a0edba30381b55e4109c7e2ce4e9fe3882d457912e9dc892c6b3807",
"c388e55219dce9a1833ed25f90f30da9ed9d84d91266f7238ae4f96e25a214be",
"5f8923542b60fe16000accdd9676ee76e2d29c90c09a63fcfe6469d9782ccf69",
"1ea98b6395e7bfaab0a22c7acf9a57c4f99c11e18a1cf0d2e28039797677498f",
"5c6b491bd74ef8a121b71c8072afe97a560... | 1.31534 |
pubchem:743224 | Oc1cccc2cccnc12 | 64ea0c1a0edd331ccac8b074f3c1703eab63512bec5f34e27a79dcf899bf954f | [
"Nc1cc[nH]c(=O)n1",
"C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
"CCCCCCOCCO",
"CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1",
"CN(C)C1CSSSC1",
"CC(C)c1ccc(OP(=O)(Oc2ccc(C(C)C)cc2)Oc2ccc(C(C)C)cc2)cc1",
"Cc1ccc(N)c(N)c1"
] | [
"b17903289da472040a58cbc9e2e2ea30b40dccac64f29c381c98fb7a3c551ec0",
"015e75260496718091ef83401fd4fd737f2d148f1b8ac80f49a7c43fe32dd5ca",
"76d70a82b0a2c41a63339edd7d276a0484b41dcbe73e729f5575df3c75ec5d24",
"8cca28b571226f5f1a0f9f1baa05a315baba23c36fce3b0aa598dcddd9341585",
"b351ad47ee42490ef3df602ad654763b99c... | 1.31534 |
pubchem:743224 | COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | 798017a9e404dd47235c8d883ad10d6948ab1dfdb167de86e5840662fb9d5b49 | [
"Nc1cc[nH]c(=O)n1",
"C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
"CCCCCCOCCO",
"CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1",
"CN(C)C1CSSSC1",
"CC(C)c1ccc(OP(=O)(Oc2ccc(C(C)C)cc2)Oc2ccc(C(C)C)cc2)cc1",
"Cc1ccc(N)c(N)c1"
] | [
"b17903289da472040a58cbc9e2e2ea30b40dccac64f29c381c98fb7a3c551ec0",
"015e75260496718091ef83401fd4fd737f2d148f1b8ac80f49a7c43fe32dd5ca",
"76d70a82b0a2c41a63339edd7d276a0484b41dcbe73e729f5575df3c75ec5d24",
"8cca28b571226f5f1a0f9f1baa05a315baba23c36fce3b0aa598dcddd9341585",
"b351ad47ee42490ef3df602ad654763b99c... | 1.310836 |
pubchem:743224 | COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | 798017a9e404dd47235c8d883ad10d6948ab1dfdb167de86e5840662fb9d5b49 | [
"C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(=O)CC[C@@]3(O)[C@H]1C5",
"Nc1nc2cc(Cl)ccc2o1",
"Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1",
"CCCN",
"O=C(CS)Nc1ccccc1",
"C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C",
"COc1ccc(C)cc1[N+](=O)[O-]"
] | [
"8001cbc0e033e2595b99c71f331855647a58fa8421f0d4b8f45e267bd5f20e99",
"61c2c8446b5dd53bdbc7def2da9a8fccf3a3dd84ac3dba4c79bf6e394fb5b004",
"30e49523571ec31e20d8970bede73f63e4f62dbcb67b5bfd9154749cbd862665",
"1cb689ad74aafe8931d1c440d139fd2d897e3bbe7062e50081e552801a7a4158",
"c69d96a97e0c500c81ac1adb15ae4990375... | 1.310836 |
pubchem:743224 | [O-][n+]1ccccc1SSc1cccc[n+]1[O-] | 03b318291766bb54d2af5bcfcd934b7e9f049429ac9b99d4c958142005fb6279 | [
"C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(=O)CC[C@@]3(O)[C@H]1C5",
"Nc1nc2cc(Cl)ccc2o1",
"Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1",
"CCCN",
"O=C(CS)Nc1ccccc1",
"C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C",
"COc1ccc(C)cc1[N+](=O)[O-]"
] | [
"8001cbc0e033e2595b99c71f331855647a58fa8421f0d4b8f45e267bd5f20e99",
"61c2c8446b5dd53bdbc7def2da9a8fccf3a3dd84ac3dba4c79bf6e394fb5b004",
"30e49523571ec31e20d8970bede73f63e4f62dbcb67b5bfd9154749cbd862665",
"1cb689ad74aafe8931d1c440d139fd2d897e3bbe7062e50081e552801a7a4158",
"c69d96a97e0c500c81ac1adb15ae4990375... | 1.309541 |
pubchem:743224 | [O-][n+]1ccccc1SSc1cccc[n+]1[O-] | 03b318291766bb54d2af5bcfcd934b7e9f049429ac9b99d4c958142005fb6279 | [
"N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1",
"C=O",
"ClP(Cl)c1ccccc1",
"O=C(/C=C/c1ccccc1)NCCO",
"CCCCCCC(O)CCOC(C)=O",
"NC(=O)N(O)[C@@H]1C=C[C@H](Oc2cccc(Oc3ccc(F)cc3)c2)C1",
"O=C(O)C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O"
] | [
"f7b93c359de1fd25b416f4e255948810eab8571ea5690051a538128e93558c67",
"b8bb80bb41bc93969bb5a606783dfd6648042576bce5878b86533f43894afb8a",
"dd15f635d3c8292d2dc8497c3051daeabcdcdba99d660e3721e9498fbf701c25",
"66de7e472144cb78ef3c157ecb2e1b9fdc8f0ba6fca79c4777a52ffcca291e20",
"a400da01dbef528f31371f14618cae51cb0... | 1.309541 |
pubchem:743224 | S=C(SSC(=S)N1CCCCC1)N1CCCCC1 | 40e22faac5b548be53f400a9afb2abb966e479ba8b9065d81e6c9aaa9bf57b1f | [
"N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1",
"C=O",
"ClP(Cl)c1ccccc1",
"O=C(/C=C/c1ccccc1)NCCO",
"CCCCCCC(O)CCOC(C)=O",
"NC(=O)N(O)[C@@H]1C=C[C@H](Oc2cccc(Oc3ccc(F)cc3)c2)C1",
"O=C(O)C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O"
] | [
"f7b93c359de1fd25b416f4e255948810eab8571ea5690051a538128e93558c67",
"b8bb80bb41bc93969bb5a606783dfd6648042576bce5878b86533f43894afb8a",
"dd15f635d3c8292d2dc8497c3051daeabcdcdba99d660e3721e9498fbf701c25",
"66de7e472144cb78ef3c157ecb2e1b9fdc8f0ba6fca79c4777a52ffcca291e20",
"a400da01dbef528f31371f14618cae51cb0... | 1.309174 |
pubchem:743224 | S=C(SSC(=S)N1CCCCC1)N1CCCCC1 | 40e22faac5b548be53f400a9afb2abb966e479ba8b9065d81e6c9aaa9bf57b1f | [
"COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"NO",
"CC(C)(C)OOC(C)(C)C",
"CCn1cc[n+](C)c1",
"Cc1ncc(CO)c(C=O)c1O",
"OCC(CO)(CO)CO",
"O=NN1CCNCC1"
] | [
"a41b02cd1de121b29305bac643657829e5eee81905b31944eba52f2401dad9de",
"23794d91c53ae875c8e247d72561e35d9d06ee07c70c9e0dbcc977a6d161504a",
"4e2a5ac8cf39409984448bcabb2a97ebc154bb1daa0354188dd06453f82eebb1",
"cab4c838e652d9a17056b591a5d987574508fa6ba4e1093bb266be519dd8a2b3",
"bef5f9f39ebf14a5ff69dd564bc44ebd2eb... | 1.309174 |
pubchem:743224 | CCCCCCCCCCn1cc[n+](C)c1 | a9dc248f97ce6a2e15e297854ea1060efe313cdb47ec6af78197d69cd6bb2163 | [
"COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"NO",
"CC(C)(C)OOC(C)(C)C",
"CCn1cc[n+](C)c1",
"Cc1ncc(CO)c(C=O)c1O",
"OCC(CO)(CO)CO",
"O=NN1CCNCC1"
] | [
"a41b02cd1de121b29305bac643657829e5eee81905b31944eba52f2401dad9de",
"23794d91c53ae875c8e247d72561e35d9d06ee07c70c9e0dbcc977a6d161504a",
"4e2a5ac8cf39409984448bcabb2a97ebc154bb1daa0354188dd06453f82eebb1",
"cab4c838e652d9a17056b591a5d987574508fa6ba4e1093bb266be519dd8a2b3",
"bef5f9f39ebf14a5ff69dd564bc44ebd2eb... | 1.308607 |
pubchem:743224 | CCCCCCCCCCn1cc[n+](C)c1 | a9dc248f97ce6a2e15e297854ea1060efe313cdb47ec6af78197d69cd6bb2163 | [
"Clc1ccccc1",
"C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C",
"CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O",
"CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
"CC(CO)Oc1ccccc1",
"Oc1cc(Cl)cc(Cl)c1",
"BrCCCCCCBr"
] | [
"48220ac360214204c95074690c593650c1e889f551ec7b9bd17a27676259e45d",
"32a077ef50b3c0c2691977fa5dce0dec0f895f605e184519476283c96e8218d7",
"4a79191ddcf2c03746abc817f89a4ec9066e4f9b4607b8a9c4ce5dc7df246ddb",
"42b1ddbc07b8a117feea7da64fb318a40ccf5f2024235b0081928edcfe96a2e2",
"98bd1632b065f7d3b9d37a8b1b7215665f9... | 1.308607 |
pubchem:743224 | CCN(CC)C(=S)S | 443d2271b8cb07a1ca7ad283226d6ab3426d3b023975455485d6823b368ceb60 | [
"Clc1ccccc1",
"C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C",
"CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O",
"CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
"CC(CO)Oc1ccccc1",
"Oc1cc(Cl)cc(Cl)c1",
"BrCCCCCCBr"
] | [
"48220ac360214204c95074690c593650c1e889f551ec7b9bd17a27676259e45d",
"32a077ef50b3c0c2691977fa5dce0dec0f895f605e184519476283c96e8218d7",
"4a79191ddcf2c03746abc817f89a4ec9066e4f9b4607b8a9c4ce5dc7df246ddb",
"42b1ddbc07b8a117feea7da64fb318a40ccf5f2024235b0081928edcfe96a2e2",
"98bd1632b065f7d3b9d37a8b1b7215665f9... | 1.305458 |
pubchem:743224 | CCN(CC)C(=S)S | 443d2271b8cb07a1ca7ad283226d6ab3426d3b023975455485d6823b368ceb60 | [
"CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1",
"O=C(O)C(=O)Cc1ccccc1",
"Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O",
"CCCC(O)C(CC)CO",
"OCCOCCOCCO",
"CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O",
"Cc1ccc2ccccc2c1"
] | [
"42a32ad62c1e6665551244f6d7072fc6ba5cffcb29f20f5186afdce40050488c",
"8e3e15981967edd904a4c59059dcef9e927444d34ca2823443caad02d98a0057",
"55e5b8a492256dcff7ec01742043878f7ea7ccd12e5d72ed22bc386ab6de2bed",
"ef3ae2d5fc4c0b972989a0cb1cce91fa868caf82d958c692815fe7fcdb2becf3",
"c43d9e1f426f41857df12b5b5e1068c69b4... | 1.305458 |
pubchem:743224 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1",
"O=C(O)C(=O)Cc1ccccc1",
"Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O",
"CCCC(O)C(CC)CO",
"OCCOCCOCCO",
"CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O",
"Cc1ccc2ccccc2c1"
] | [
"42a32ad62c1e6665551244f6d7072fc6ba5cffcb29f20f5186afdce40050488c",
"8e3e15981967edd904a4c59059dcef9e927444d34ca2823443caad02d98a0057",
"55e5b8a492256dcff7ec01742043878f7ea7ccd12e5d72ed22bc386ab6de2bed",
"ef3ae2d5fc4c0b972989a0cb1cce91fa868caf82d958c692815fe7fcdb2becf3",
"c43d9e1f426f41857df12b5b5e1068c69b4... | 1.305332 |
pubchem:743224 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"CCCC(C)C(=O)O",
"CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21",
"CC[N+](=O)[O-]",
"CCCN(C1CCN(C(=O)C2CCNCC2)CC1)[C@@H]1CCc2ccc(OC)cc2C1",
"O=C(/C=C/c1ccccc1)OCc1ccccc1",
"Nc1nc(N)c(-c2ccccc2)s1",
"COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1"
] | [
"e417c852c2af9ccf98882fcda694aeae62a03732d2ed127a8c8596bc383a4929",
"5cf58e770ed48a226cd2c76b5e19fa89cfa3b4d883e7853f5a9133df4866659d",
"49b98aa4a92c9f99571f00aeaea56da3bb030c130cc41e5073e7dda5c9e7afe1",
"2dbf422055b1a4f3d11e11bbe92f85c2a408d2e2c6a50184abffd353bb1b3c04",
"24637718bf14eaddd6b68b97d02d6dd8e01... | 1.305332 |
pubchem:743224 | O=C(O)CC(O)(CC(=O)O)C(=O)O | 2f39aebbdaac795d3333bd26ad5c7544520c435e507ae7dbc4f897713317edec | [
"CCCC(C)C(=O)O",
"CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21",
"CC[N+](=O)[O-]",
"CCCN(C1CCN(C(=O)C2CCNCC2)CC1)[C@@H]1CCc2ccc(OC)cc2C1",
"O=C(/C=C/c1ccccc1)OCc1ccccc1",
"Nc1nc(N)c(-c2ccccc2)s1",
"COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1"
] | [
"e417c852c2af9ccf98882fcda694aeae62a03732d2ed127a8c8596bc383a4929",
"5cf58e770ed48a226cd2c76b5e19fa89cfa3b4d883e7853f5a9133df4866659d",
"49b98aa4a92c9f99571f00aeaea56da3bb030c130cc41e5073e7dda5c9e7afe1",
"2dbf422055b1a4f3d11e11bbe92f85c2a408d2e2c6a50184abffd353bb1b3c04",
"24637718bf14eaddd6b68b97d02d6dd8e01... | 1.303536 |
pubchem:743224 | O=C(O)CC(O)(CC(=O)O)C(=O)O | 2f39aebbdaac795d3333bd26ad5c7544520c435e507ae7dbc4f897713317edec | [
"CCCCCCCCCCCCCCCCN",
"O=P(O)(O)OP(=O)(O)O",
"Cc1ccccc1C(OCCN(C)C)c1ccccc1",
"SCc1ccccc1",
"O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"CCCC[N+]1(C)CCCC1",
"CCCCOCCCC"
] | [
"fd431b67986a74e11c7fb08bb13f12510ea2ea1ed43ad7326f6adc0f3d53acf3",
"d6646ff3c2be53533781f8ec19b7f798878a08442a687fda2e6118fff3f41bc6",
"01dbda92f3f7299697cdfaf868e94591ca9676ff213681c949848b88f1d6f0bb",
"60ae8a56c132d31213f8896be87870ab8412109e31e1f3bd66120ec598f48cda",
"83aa37c8a37d61e5138292138af874ee414... | 1.303536 |
pubchem:743224 | S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1 | 1c89018b60bfe74b7a948afb886ad97de515b6abfd1da140dd9fd17feedf9248 | [
"CCCCCCCCCCCCCCCCN",
"O=P(O)(O)OP(=O)(O)O",
"Cc1ccccc1C(OCCN(C)C)c1ccccc1",
"SCc1ccccc1",
"O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"CCCC[N+]1(C)CCCC1",
"CCCCOCCCC"
] | [
"fd431b67986a74e11c7fb08bb13f12510ea2ea1ed43ad7326f6adc0f3d53acf3",
"d6646ff3c2be53533781f8ec19b7f798878a08442a687fda2e6118fff3f41bc6",
"01dbda92f3f7299697cdfaf868e94591ca9676ff213681c949848b88f1d6f0bb",
"60ae8a56c132d31213f8896be87870ab8412109e31e1f3bd66120ec598f48cda",
"83aa37c8a37d61e5138292138af874ee414... | 1.302256 |
pubchem:743224 | S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1 | 1c89018b60bfe74b7a948afb886ad97de515b6abfd1da140dd9fd17feedf9248 | [
"ClCc1cccnc1",
"O=c1c(C(CC(O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)c(O)oc2ccccc12",
"Cc1ccc2c(c1)c1c3n2CCNC3CCC1",
"Nc1c2c(nc3ccccc13)CCCC2O",
"CCc1cccc(CC)c1N",
"CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2",
"Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCC3)c1"
] | [
"7a66fe2520214892b4a19a0ffdef0e2747f8c681c00856c5dbd3537fc4353bf1",
"27c84350c67b80e887cafc9fc59d1b442f4fe256560457e8c33312a3341d0291",
"e45c4456725800f80d72877145b44862d20922eb43297a6b1fd260d714d6f142",
"1aba62587f294e6949a87a6e912f472ca8465a8b79204925122d56a4a6ac10be",
"ac6ab5de78b51f8e04d974fb57677689a9f... | 1.302256 |
pubchem:743224 | C#N | 2e683ad43b0acced6088da29a1864b5d6459792a6603bd6a39dfc488608aa307 | [
"ClCc1cccnc1",
"O=c1c(C(CC(O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)c(O)oc2ccccc12",
"Cc1ccc2c(c1)c1c3n2CCNC3CCC1",
"Nc1c2c(nc3ccccc13)CCCC2O",
"CCc1cccc(CC)c1N",
"CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2",
"Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCC3)c1"
] | [
"7a66fe2520214892b4a19a0ffdef0e2747f8c681c00856c5dbd3537fc4353bf1",
"27c84350c67b80e887cafc9fc59d1b442f4fe256560457e8c33312a3341d0291",
"e45c4456725800f80d72877145b44862d20922eb43297a6b1fd260d714d6f142",
"1aba62587f294e6949a87a6e912f472ca8465a8b79204925122d56a4a6ac10be",
"ac6ab5de78b51f8e04d974fb57677689a9f... | 1.302001 |
pubchem:743224 | C#N | 2e683ad43b0acced6088da29a1864b5d6459792a6603bd6a39dfc488608aa307 | [
"Oc1ccc(Cc2ccc(O)cc2)cc1",
"CCCCn1cc[n+](C)c1C",
"C=CCS(=O)(=O)O",
"CCCCCCCCCC(=O)OCC",
"NC(CSCC(=O)O)C(=O)O",
"CC(=O)C1CCOC1=O",
"CC/C(C)=N\\O[Si](C)(O/N=C(\\C)CC)O/N=C(\\C)CC"
] | [
"015ee56358d80b06cbc2a1126af2abe8eb1dd4df031a4f6b913f41c95b242b08",
"6eb5fa42c1b8774ba947471fbce48f407767c6d137b25a92e899983fbb260d4b",
"ea6ab86c57fca4577a6ef8c28a85dd2fcd98cf0a0ba2fd81d09728b4edef9244",
"f0974e4552d17fd55126eb7ea1007eddb33e9f3525d7dc887169cbda1c854443",
"07f93c82b178b49bdf369ab814cec14518f... | 1.302001 |
pubchem:743224 | C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1 | 6c94c7a862e23337642c7eef92a7226b9b6a98e991c2bebba492b36c17e5d4a3 | [
"Oc1ccc(Cc2ccc(O)cc2)cc1",
"CCCCn1cc[n+](C)c1C",
"C=CCS(=O)(=O)O",
"CCCCCCCCCC(=O)OCC",
"NC(CSCC(=O)O)C(=O)O",
"CC(=O)C1CCOC1=O",
"CC/C(C)=N\\O[Si](C)(O/N=C(\\C)CC)O/N=C(\\C)CC"
] | [
"015ee56358d80b06cbc2a1126af2abe8eb1dd4df031a4f6b913f41c95b242b08",
"6eb5fa42c1b8774ba947471fbce48f407767c6d137b25a92e899983fbb260d4b",
"ea6ab86c57fca4577a6ef8c28a85dd2fcd98cf0a0ba2fd81d09728b4edef9244",
"f0974e4552d17fd55126eb7ea1007eddb33e9f3525d7dc887169cbda1c854443",
"07f93c82b178b49bdf369ab814cec14518f... | 1.300835 |
pubchem:743224 | C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1 | 6c94c7a862e23337642c7eef92a7226b9b6a98e991c2bebba492b36c17e5d4a3 | [
"COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3",
"OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl",
"N=C(N)S(=O)O",
"COC(=O)Nc1nc2ccccc2[nH]1",
"CC(=O)OC1C2(C)CCC(C2)C1(C)C",
"O=S(=O)(O)CCO",
"Nc1ccc(O)cc1"
] | [
"05e818f91f3ade420f47c1ee26e6e04d6880b64a6acc083146ced855830181f9",
"f039d5ed1514478439cf70373e91684c724a8a60ed2c21cc937ef9d90965c323",
"aa1d4317fe720270f5ebd62f5c34fe88eb9ffa88dd2e0a512920db1254c46f6a",
"c11c718055e384da1484d146b369072f588373498bde7ed575b24d8586fa8c29",
"59d6873dc017d1e5968ebf338c6bfaedaae... | 1.300835 |
pubchem:743224 | Oc1ccc(Cl)c2cccnc12 | ede2c1ddf05ae6ab11d5cd688bb3a9bcb0b6ba56b1a3f7fe07b460560bdb29e3 | [
"COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3",
"OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl",
"N=C(N)S(=O)O",
"COC(=O)Nc1nc2ccccc2[nH]1",
"CC(=O)OC1C2(C)CCC(C2)C1(C)C",
"O=S(=O)(O)CCO",
"Nc1ccc(O)cc1"
] | [
"05e818f91f3ade420f47c1ee26e6e04d6880b64a6acc083146ced855830181f9",
"f039d5ed1514478439cf70373e91684c724a8a60ed2c21cc937ef9d90965c323",
"aa1d4317fe720270f5ebd62f5c34fe88eb9ffa88dd2e0a512920db1254c46f6a",
"c11c718055e384da1484d146b369072f588373498bde7ed575b24d8586fa8c29",
"59d6873dc017d1e5968ebf338c6bfaedaae... | 1.297501 |
pubchem:743224 | Oc1ccc(Cl)c2cccnc12 | ede2c1ddf05ae6ab11d5cd688bb3a9bcb0b6ba56b1a3f7fe07b460560bdb29e3 | [
"CCNC(=O)C(C)OC(=O)Nc1ccccc1",
"O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl",
"C=CC(=O)O",
"N#CC(=N)C(N)C#N",
"CC(C)NC(=O)c1ccc(C=O)cc1",
"CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N",
"CC(C)CC(=O)CC(C)C"
] | [
"5281f6ef38cf6add495e919d9b1225c70b6e951b1deb17a61ad280a1ddf1142c",
"9ff20ac775739a1258c758c83bb31f861f8452b6e1965b5eefca34aec56135ec",
"59665130c5d6cb3b96b15f88fc4c2f006a7e111c9c53ca874090e976a7fa296e",
"52dc15d59092aec911b7f55f508707f1f4b717b41ec1860b21d20d2f2eee3a42",
"c29b7dadb8a94d7314af6c8c566de56f544... | 1.297501 |
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