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:898 | COc1ccc(NC(=O)C(Cc2cccnc2)=NC(=O)c2cccs2)cc1 | c5a173c7633d78fb35df2e80d3129ef13e61e91814235844facdf908043f4c5a | [
"Cc1ccc2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3cccc4nsnc34)cc2c1",
"O=C(c1cccs1)n1cc(C(=S)N2CCOCC2)c2ccccc21",
"Cc1cccc(C)c1NC(=O)N1CCC(n2cnc3ccccc32)CC1",
"CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2cccc(F)c2)C1=O",
"COc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)nc(OC)n1",
"Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3C2=O)c... | [
"ed2d40752989e4fa958b089df6942496edcffdf9d8a8f5850a15cc0b2e89c4bd",
"3f383eb8ad9486a83ede7c748c9acc3d6598386a9bca12f3d2eb3414e0873c60",
"5594d0f94b8ffe4415955265f846fddf9749e5eb3c6b9e8c072a57bacee72a9d",
"615167944987a7ff26b84a0ca3bf3a6db6d7fc4337076f6992d15d3aabdb68d6",
"e2215422d2ef074a6dbadb76aa7290db404... | 1 |
pubchem:898 | COc1ccc(NC(=O)C(Cc2cccnc2)=NC(=O)c2cccs2)cc1 | c5a173c7633d78fb35df2e80d3129ef13e61e91814235844facdf908043f4c5a | [
"O=C(CCC(=O)OCC(F)(F)C(F)F)NCc1ccccc1",
"CC1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1",
"O=C(CN(Cc1ccc(F)cc1)C(=O)c1ccco1)NCc1ccc(F)cc1",
"CCN(CC)CCCNC(=O)Cn1cc2c(n1)CCC(C)C2",
"c1ccc2c(c1)OCC(c1nnc3n1-c1ccccc1SC3)O2",
"Cn1c(Nn2cnnc2)nc2ccccc21",
"CC(CC1(O)C(=O)N(C)c2ccccc21)=NO"
] | [
"e7fd44b99912984fb3ec9d41d4ac85823294e1dbfefe8e1618e6003efac580e4",
"7e0160b926dd36f981e09e99557f4c02660782991f57e43b0a6de6597b32b36a",
"798928a14e4bb9edfafc34276e45e94453cfec011f6058e13ae9ce0cd3341124",
"0e7e12956221ff63934052b5f770b2461b3680851629ae0cd3b236deb99dee2b",
"0e34a13ba344a1a522d0a1c7e10ae5b86a9... | 1 |
pubchem:898 | CC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1c1ccc(F)cc1F | de82979c595faaf205945ff5070943f88f30edf70de8e194c85da72d614e7601 | [
"O=C(CCC(=O)OCC(F)(F)C(F)F)NCc1ccccc1",
"CC1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1",
"O=C(CN(Cc1ccc(F)cc1)C(=O)c1ccco1)NCc1ccc(F)cc1",
"CCN(CC)CCCNC(=O)Cn1cc2c(n1)CCC(C)C2",
"c1ccc2c(c1)OCC(c1nnc3n1-c1ccccc1SC3)O2",
"Cn1c(Nn2cnnc2)nc2ccccc21",
"CC(CC1(O)C(=O)N(C)c2ccccc21)=NO"
] | [
"e7fd44b99912984fb3ec9d41d4ac85823294e1dbfefe8e1618e6003efac580e4",
"7e0160b926dd36f981e09e99557f4c02660782991f57e43b0a6de6597b32b36a",
"798928a14e4bb9edfafc34276e45e94453cfec011f6058e13ae9ce0cd3341124",
"0e7e12956221ff63934052b5f770b2461b3680851629ae0cd3b236deb99dee2b",
"0e34a13ba344a1a522d0a1c7e10ae5b86a9... | 1 |
pubchem:898 | CC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1c1ccc(F)cc1F | de82979c595faaf205945ff5070943f88f30edf70de8e194c85da72d614e7601 | [
"COC(=O)C1C(=N)Oc2cc(C)n(CC3CCCO3)c(=O)c2C1c1ccc(Cl)c(Cl)c1",
"CC(C)NC(=O)CC1OC(=O)c2ccccc21",
"Cc1cc(=O)oc2cc(OCC(=O)OCc3nnc(-c4ccccc4)o3)ccc12",
"O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccs1",
"CCCCn1nnnc1NCc1cc(OC)c(OC)c(OC)c1",
"CN(C)/C=N/c1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccco1",
"CCc1c(C)nc2c... | [
"1ade41f898d1caac76ca9907fa90be8dd39dddb5953299f999497615fb760463",
"8507cb553a6a8b099f39a9deacab31e7e200a6b14c710076ef1a87bb823b0654",
"080e281f8769ae7ecb936d0b032d3071fbc13613438eb7c978d1e8064c70bbea",
"67634c0d300d2da05c0f087f00b18b4ae4a22852fb4b45b5ced653994a11d9f6",
"04d841086a8cca7632633f54bd5ee9e547e... | 1 |
pubchem:898 | Cc1oc2ccccc2c1-c1cn2c(n1)SCC2 | fdcdd12f51cfaea01af62e4ff6012ff81424e859f2bcd362a1184eed690c56af | [
"COC(=O)C1C(=N)Oc2cc(C)n(CC3CCCO3)c(=O)c2C1c1ccc(Cl)c(Cl)c1",
"CC(C)NC(=O)CC1OC(=O)c2ccccc21",
"Cc1cc(=O)oc2cc(OCC(=O)OCc3nnc(-c4ccccc4)o3)ccc12",
"O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccs1",
"CCCCn1nnnc1NCc1cc(OC)c(OC)c(OC)c1",
"CN(C)/C=N/c1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccco1",
"CCc1c(C)nc2c... | [
"1ade41f898d1caac76ca9907fa90be8dd39dddb5953299f999497615fb760463",
"8507cb553a6a8b099f39a9deacab31e7e200a6b14c710076ef1a87bb823b0654",
"080e281f8769ae7ecb936d0b032d3071fbc13613438eb7c978d1e8064c70bbea",
"67634c0d300d2da05c0f087f00b18b4ae4a22852fb4b45b5ced653994a11d9f6",
"04d841086a8cca7632633f54bd5ee9e547e... | 1 |
pubchem:898 | Cc1oc2ccccc2c1-c1cn2c(n1)SCC2 | fdcdd12f51cfaea01af62e4ff6012ff81424e859f2bcd362a1184eed690c56af | [
"Cc1cccc(NC(=S)N2N=CCC2c2ccccc2)c1",
"COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccc(C)cc2)cn1",
"OCCNc1c2ccccc2nc2c(F)c(F)c(F)c(F)c12",
"O=S(=O)(c1ccc(-c2nnc(SCc3ccccc3)o2)cc1)N1CCCC1",
"Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)Nc2ccc3c(c2)CCC3)cc1",
"CCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(-c2cccnc2)nc2ccccc12",
"Cc1c(N=C... | [
"c25c37ffe339601417158398e6bacc4ec60889af0d9291d9bf3adcd700ec9898",
"34a793db0167494bbb101976a8b88ad4bdb8634ce1ad15b08f67ef7a7aaf1bee",
"3b043c13c543fd029e227cddafdae26e45fbdba965e8105821ecae7d618ec82c",
"6671b2cf9c49366516592a20e0d0bff5448e94baf7bf76ece0220e2c92c5a332",
"f04c7afd9d66880a3219f66327120b8bd8d... | 1 |
pubchem:898 | c1ccc(-c2csc3ncnc(NCCCN4CCOCC4)c23)cc1 | d5c7dbb5c3ddeb5efc82724ae0a685d2926212743be34ebd72a4f94c47eb2d55 | [
"Cc1cccc(NC(=S)N2N=CCC2c2ccccc2)c1",
"COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccc(C)cc2)cn1",
"OCCNc1c2ccccc2nc2c(F)c(F)c(F)c(F)c12",
"O=S(=O)(c1ccc(-c2nnc(SCc3ccccc3)o2)cc1)N1CCCC1",
"Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)Nc2ccc3c(c2)CCC3)cc1",
"CCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(-c2cccnc2)nc2ccccc12",
"Cc1c(N=C... | [
"c25c37ffe339601417158398e6bacc4ec60889af0d9291d9bf3adcd700ec9898",
"34a793db0167494bbb101976a8b88ad4bdb8634ce1ad15b08f67ef7a7aaf1bee",
"3b043c13c543fd029e227cddafdae26e45fbdba965e8105821ecae7d618ec82c",
"6671b2cf9c49366516592a20e0d0bff5448e94baf7bf76ece0220e2c92c5a332",
"f04c7afd9d66880a3219f66327120b8bd8d... | 1 |
pubchem:898 | c1ccc(-c2csc3ncnc(NCCCN4CCOCC4)c23)cc1 | d5c7dbb5c3ddeb5efc82724ae0a685d2926212743be34ebd72a4f94c47eb2d55 | [
"CC(C)c1ccccc1NC(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1",
"O=S(=O)(CCc1nc2ccccc2o1)c1ccc(Cl)c(Cl)c1",
"COc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)c(OC)c1",
"CC(=O)OCn1nnc2ccccc2c1=O",
"C=CCNC(=O)CCCOc1cccc(C)c1",
"COc1cccc(-n2ccnc2SCC(=O)Nc2nccs2)c1",
"O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12"
] | [
"0f0448cc4b554959a3cf7783c716e3896d68768c8225295a290aa1b86d2f5cbc",
"5139eb3e69bf8122e6075dd9818fca6f2c7160fa71832f4a4fe0ce1b6fb5b6ff",
"03205a8025c52a6a71bbfe72db5bb239b4a36770d51fae7ab32b53cc81cae7bb",
"6f135e4cb10ac9c8a4fd3ef96ad81e26781838a024d941ec70d82159a8bd6eef",
"c07129a9b50534f5e23dadf46931a177f5c... | 1 |
pubchem:898 | O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccccc1 | 68e8a9ce21e99defd066c7ddb918003250e83f186aa535232c276c3a81b69ce6 | [
"CC(C)c1ccccc1NC(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1",
"O=S(=O)(CCc1nc2ccccc2o1)c1ccc(Cl)c(Cl)c1",
"COc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)c(OC)c1",
"CC(=O)OCn1nnc2ccccc2c1=O",
"C=CCNC(=O)CCCOc1cccc(C)c1",
"COc1cccc(-n2ccnc2SCC(=O)Nc2nccs2)c1",
"O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12"
] | [
"0f0448cc4b554959a3cf7783c716e3896d68768c8225295a290aa1b86d2f5cbc",
"5139eb3e69bf8122e6075dd9818fca6f2c7160fa71832f4a4fe0ce1b6fb5b6ff",
"03205a8025c52a6a71bbfe72db5bb239b4a36770d51fae7ab32b53cc81cae7bb",
"6f135e4cb10ac9c8a4fd3ef96ad81e26781838a024d941ec70d82159a8bd6eef",
"c07129a9b50534f5e23dadf46931a177f5c... | 1 |
pubchem:898 | O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccccc1 | 68e8a9ce21e99defd066c7ddb918003250e83f186aa535232c276c3a81b69ce6 | [
"Cc1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1",
"N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1",
"COc1ccc(-c2nc(NC(=O)Cn3c(=O)oc4ccccc43)sc2C)cc1",
"O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(Br)cn1",
"CCOc1ccc(N=CC(=O)NNC=CCc2ccccc2)cc1",
"Cc1cccc(NC(=S)N/N=C2/CCCCc3ccccc32)c1",
"CCOC(=O)N1CCN... | [
"f0694673d7869a6afd6f38a595f6330de5dd8014c824489e022adddd823131a6",
"e3c79e34af95b03189e92ccbd222dc26d1a888f653530269d8e08d329bf90168",
"c638f434968c3ca09a6509815d76bdd856b83170d5f2ac4f9894d4edcb14592d",
"a7e8c7db730f2668fe497aa3cd6d61b1c321fa7280d2c5f21b5f112920710a74",
"3c4c1234d83b57b237ed03118c989b285c8... | 1 |
pubchem:898 | Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccco3)C2)cc1Cl | 4d8b9150be49de802a7c43125da8cc5847e5f429c929824b7b97aac289f62aac | [
"Cc1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1",
"N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1",
"COc1ccc(-c2nc(NC(=O)Cn3c(=O)oc4ccccc43)sc2C)cc1",
"O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(Br)cn1",
"CCOc1ccc(N=CC(=O)NNC=CCc2ccccc2)cc1",
"Cc1cccc(NC(=S)N/N=C2/CCCCc3ccccc32)c1",
"CCOC(=O)N1CCN... | [
"f0694673d7869a6afd6f38a595f6330de5dd8014c824489e022adddd823131a6",
"e3c79e34af95b03189e92ccbd222dc26d1a888f653530269d8e08d329bf90168",
"c638f434968c3ca09a6509815d76bdd856b83170d5f2ac4f9894d4edcb14592d",
"a7e8c7db730f2668fe497aa3cd6d61b1c321fa7280d2c5f21b5f112920710a74",
"3c4c1234d83b57b237ed03118c989b285c8... | 1 |
pubchem:898 | Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccco3)C2)cc1Cl | 4d8b9150be49de802a7c43125da8cc5847e5f429c929824b7b97aac289f62aac | [
"CCOC(=O)c1sc(NS(=O)(=O)c2ccccc2)nc1C",
"Cc1cc(=O)oc2c1ccc1oc(C(C)O)c(C)c12",
"O=C(CSc1nc2ccccc2[nH]1)N1CCN(c2ccccc2)CC1",
"COC(=O)c1c(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc2c1CCCC2",
"CN(C(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccc(O)cc1",
"O=C(CSc1nccn1-c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2",
"CCCCC#Cc1ccccc1CC(=O)Nc1ccccc1"
] | [
"9e17ec80d09b5437d9072371dcd7211e213c1089ce416280086ab531797d79e3",
"d6f1bf147b8a02472d78ff8ae2417eb4091f3c0f34825eb92993f822c667f10d",
"d46ec6745743fd9824c36fd9c054fab1c5309e5bb2568c7572ba4cdded6254e4",
"f2b4c6c75c8224ab78d0a005bdc843aeb2112eebbfc3f64b2d77902193ea7fc6",
"def45c2415c3cf11753abde787742f27c27... | 1 |
pubchem:898 | CC(C)(C)c1cc(OC(=O)c2ccncc2)ccc1O | 27891fc711a2f87992a0076d165b3eb268f6eabe7a7008ab17a9f3216395c3cd | [
"CCOC(=O)c1sc(NS(=O)(=O)c2ccccc2)nc1C",
"Cc1cc(=O)oc2c1ccc1oc(C(C)O)c(C)c12",
"O=C(CSc1nc2ccccc2[nH]1)N1CCN(c2ccccc2)CC1",
"COC(=O)c1c(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc2c1CCCC2",
"CN(C(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccc(O)cc1",
"O=C(CSc1nccn1-c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2",
"CCCCC#Cc1ccccc1CC(=O)Nc1ccccc1"
] | [
"9e17ec80d09b5437d9072371dcd7211e213c1089ce416280086ab531797d79e3",
"d6f1bf147b8a02472d78ff8ae2417eb4091f3c0f34825eb92993f822c667f10d",
"d46ec6745743fd9824c36fd9c054fab1c5309e5bb2568c7572ba4cdded6254e4",
"f2b4c6c75c8224ab78d0a005bdc843aeb2112eebbfc3f64b2d77902193ea7fc6",
"def45c2415c3cf11753abde787742f27c27... | 1 |
pubchem:898 | CC(C)(C)c1cc(OC(=O)c2ccncc2)ccc1O | 27891fc711a2f87992a0076d165b3eb268f6eabe7a7008ab17a9f3216395c3cd | [
"CC(CC(=O)Nc1ccc(OCc2ccccc2)cc1)=NNC(=O)C(=O)Nc1ccc(C)c(Cl)c1",
"CCCCN(CC)CCNC(=O)c1[nH]c(C)c(C(C)=O)c1C",
"O=C(CC1(O)C(=O)Nc2ccc(Br)cc21)c1ccc2c(c1)OCO2",
"CCOC(=O)N1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1",
"CCCCOc1[nH]c2nc(-c3ccco3)n(Cc3ccco3)c(=N)c2c1C#N",
"COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C... | [
"55bd805b2273eeedc2032da64c77cd9d4c1362f6db6069adfe0d2bbdf714b3ba",
"d8ff8d1c76bf2802760bfdbb537ecc5315d377dd0ef671ea421678ee5b52e539",
"665879868ecedb1f34aaa9f23ee01353e11d7cf3e9ea14e7988aa715912d2253",
"647d0acde5c48ef4e2b03b0c8c3f7362b7f77cbec09b31a32a5e19728eb2e50c",
"e38a66ccb9c560ca715b44efc30688c89cd... | 1 |
pubchem:898 | CC(C)N(C(=O)COc1ccc(Br)cc1Cl)C(C)C | aa1ee4fbbd600ef41920325c58c9066bd65a650cb3d112f31a9ad93fdd41b7c0 | [
"CC(CC(=O)Nc1ccc(OCc2ccccc2)cc1)=NNC(=O)C(=O)Nc1ccc(C)c(Cl)c1",
"CCCCN(CC)CCNC(=O)c1[nH]c(C)c(C(C)=O)c1C",
"O=C(CC1(O)C(=O)Nc2ccc(Br)cc21)c1ccc2c(c1)OCO2",
"CCOC(=O)N1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1",
"CCCCOc1[nH]c2nc(-c3ccco3)n(Cc3ccco3)c(=N)c2c1C#N",
"COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C... | [
"55bd805b2273eeedc2032da64c77cd9d4c1362f6db6069adfe0d2bbdf714b3ba",
"d8ff8d1c76bf2802760bfdbb537ecc5315d377dd0ef671ea421678ee5b52e539",
"665879868ecedb1f34aaa9f23ee01353e11d7cf3e9ea14e7988aa715912d2253",
"647d0acde5c48ef4e2b03b0c8c3f7362b7f77cbec09b31a32a5e19728eb2e50c",
"e38a66ccb9c560ca715b44efc30688c89cd... | 1 |
pubchem:898 | CC(C)N(C(=O)COc1ccc(Br)cc1Cl)C(C)C | aa1ee4fbbd600ef41920325c58c9066bd65a650cb3d112f31a9ad93fdd41b7c0 | [
"O=C(Nc1cccc(F)c1)c1coc(=O)c(Br)c1",
"C=CCn1c(COc2ccccc2C)nnc1SCC(=O)O",
"O=C(CCS(=O)(=O)c1cccc2nonc12)N1CCN(c2ccc(F)cc2)CC1",
"CCOc1nc(-c2ccc(OC)cc2)ccc1-c1noc(C)n1",
"COc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC",
"O=C(c1ccco1)N1CCN(C(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)CC1",
"CCOC(=O)C1CCN(C(=... | [
"24d175b8913b6eb14f842f250e086bf32f944cfe93cd3143d96e8442a49fa0de",
"648efd7d6f4592840792592d8574b9b660c334ba4f34f81af99a819b662aca1a",
"855d4cb39b378a1be3c9f1dac121d2d4812e71336e12e9541c0d76e7b51bce7f",
"4e986d0876ce4acd6a185c25f54edca4c8c2e660bbe2f7005088555b21e092fd",
"53fd4dd53f52ccb35ea6fd0bc7067dfcf5e... | 1 |
pubchem:898 | CCOC(=O)C1C(C)=NC2(O)c3ccccc3C(=O)C12O | 0f5b7519e467e5f523d7188f185fe2cae89f4a3e3a19cba9f9a014bb2784aa0f | [
"O=C(Nc1cccc(F)c1)c1coc(=O)c(Br)c1",
"C=CCn1c(COc2ccccc2C)nnc1SCC(=O)O",
"O=C(CCS(=O)(=O)c1cccc2nonc12)N1CCN(c2ccc(F)cc2)CC1",
"CCOc1nc(-c2ccc(OC)cc2)ccc1-c1noc(C)n1",
"COc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC",
"O=C(c1ccco1)N1CCN(C(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)CC1",
"CCOC(=O)C1CCN(C(=... | [
"24d175b8913b6eb14f842f250e086bf32f944cfe93cd3143d96e8442a49fa0de",
"648efd7d6f4592840792592d8574b9b660c334ba4f34f81af99a819b662aca1a",
"855d4cb39b378a1be3c9f1dac121d2d4812e71336e12e9541c0d76e7b51bce7f",
"4e986d0876ce4acd6a185c25f54edca4c8c2e660bbe2f7005088555b21e092fd",
"53fd4dd53f52ccb35ea6fd0bc7067dfcf5e... | 1 |
pubchem:898 | CCOC(=O)C1C(C)=NC2(O)c3ccccc3C(=O)C12O | 0f5b7519e467e5f523d7188f185fe2cae89f4a3e3a19cba9f9a014bb2784aa0f | [
"CCN(CC)c1ccc(C=NNc2nc3ccccc3[nH]2)c(O)c1",
"O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)N1CCCCCC1",
"COc1cc(CC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC",
"C=C(C)Cn1c(SCCCO)nc2c1c(=O)[nH]c(=O)n2C",
"Cc1ccc(C(=O)O/N=C2\\CC3CCC2(C)C3(C)C)cc1",
"Cn1c(=O)c(C(=O)CSc2nnc(Nc3ccccc3)s2)c(N)n(Cc2ccccc2)c1=O",
"COc1ccc(C(c2sc... | [
"d7bcde119f6c9c82bd09b229ae407884b67d8a6c8eaf2604d88f214bb9b5f2d4",
"becd2a4070824fb0d352013780b9a0f743cc032a9c5c5d313a047813fb131b19",
"b9ebc53004f7241370bf22bab27f2cbea7f5425fef90b3d0fe9e01d37097d1e1",
"caf85987afc8a5621aef53dc2c02a42867e9b0b6ac22fee13451b72cd835ccd7",
"fc4f2afa6dac3cfec78458ee872b908a19a... | 1 |
pubchem:898 | Nc1cc2nsnc2cc1Br | c35409caa93fb0e5aa05070bf20da9f75c8870eb164990a6913b0a5558c950e8 | [
"CCN(CC)c1ccc(C=NNc2nc3ccccc3[nH]2)c(O)c1",
"O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)N1CCCCCC1",
"COc1cc(CC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC",
"C=C(C)Cn1c(SCCCO)nc2c1c(=O)[nH]c(=O)n2C",
"Cc1ccc(C(=O)O/N=C2\\CC3CCC2(C)C3(C)C)cc1",
"Cn1c(=O)c(C(=O)CSc2nnc(Nc3ccccc3)s2)c(N)n(Cc2ccccc2)c1=O",
"COc1ccc(C(c2sc... | [
"d7bcde119f6c9c82bd09b229ae407884b67d8a6c8eaf2604d88f214bb9b5f2d4",
"becd2a4070824fb0d352013780b9a0f743cc032a9c5c5d313a047813fb131b19",
"b9ebc53004f7241370bf22bab27f2cbea7f5425fef90b3d0fe9e01d37097d1e1",
"caf85987afc8a5621aef53dc2c02a42867e9b0b6ac22fee13451b72cd835ccd7",
"fc4f2afa6dac3cfec78458ee872b908a19a... | 1 |
pubchem:898 | Nc1cc2nsnc2cc1Br | c35409caa93fb0e5aa05070bf20da9f75c8870eb164990a6913b0a5558c950e8 | [
"Cc1nc(Nc2nc(-c3ccccc3)cc(=O)[nH]2)nc2ccccc12",
"Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)c3)ccc21",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)cc2)no1",
"Cc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cccc(C)c3[nH]c2=O)cc1",
"O=C1CSC(c2cccs2)N1c1ccccc1",
"CCc1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1",
"CC(=O)Nc1n[nH]... | [
"7e4a194ac7460d066122a447bea23c68784b3dde709389d1c7423f6fb523b156",
"b64eee259c59b9152152ba9d5b47593216beb7c227c848f5c9e7d43503076c84",
"c393912f626a3c1b0bee3f095f6f0470581dc76f545ed58d6fe726238c30799c",
"14ec4a7c7073335224c809abf6757d9b11a0e28cad4c6218202bb6af32b279fd",
"c51c366cd8ba6fb28a1cf91b5962c471835... | 1 |
pubchem:898 | O=C1CC(=NCCN2CCOCC2)C(=O)c2cnccc21 | 252c76307d784916a3715bbf6f6bad4994f8dffcb11c0b073635d701d46aac6e | [
"Cc1nc(Nc2nc(-c3ccccc3)cc(=O)[nH]2)nc2ccccc12",
"Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)c3)ccc21",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)cc2)no1",
"Cc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cccc(C)c3[nH]c2=O)cc1",
"O=C1CSC(c2cccs2)N1c1ccccc1",
"CCc1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1",
"CC(=O)Nc1n[nH]... | [
"7e4a194ac7460d066122a447bea23c68784b3dde709389d1c7423f6fb523b156",
"b64eee259c59b9152152ba9d5b47593216beb7c227c848f5c9e7d43503076c84",
"c393912f626a3c1b0bee3f095f6f0470581dc76f545ed58d6fe726238c30799c",
"14ec4a7c7073335224c809abf6757d9b11a0e28cad4c6218202bb6af32b279fd",
"c51c366cd8ba6fb28a1cf91b5962c471835... | 1 |
pubchem:898 | O=C1CC(=NCCN2CCOCC2)C(=O)c2cnccc21 | 252c76307d784916a3715bbf6f6bad4994f8dffcb11c0b073635d701d46aac6e | [
"Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCc2ccccc21",
"Cc1ccccc1NC(=O)CSc1nc(N)c(C#N)cc1C#N",
"Cc1c(Cl)cccc1NC(=S)NCC(C)C",
"CCOc1ccc(Br)cc1CNCCN1CCOCC1",
"COC(=O)/C=c1\\sc2ncnn2c1=O",
"Cc1ccc2cc(CN(Cc3ccco3)C(=O)NCc3ccccc3)c(=O)[nH]c2c1C",
"CCOC(=O)C1CCN(C(=O)N(C)C)CC1"
] | [
"dab1dd453ad3fabe84776a10f7d4e0050c8bf6558fa43b7f0b65553ddf2884f6",
"7d9bf5ced50dc887918cba4b93d4d5ce72e3df85da90e371851fea16302e1db4",
"d0bf54b45f1ea187a5709e178a44e2d9213f10b3e69728b651f3c4889b933d59",
"2bf5c6df28486d54d9a056f66b085972226fd63521ef5594014fa2c099af4caf",
"f3445d251f7d6c7366cc27bea224b1dd7e5... | 1 |
pubchem:898 | Cc1coc2c(O)cc3c(c12)OC1(N2CCCCC2)C(=O)NCCCC31 | 8f447ce51f58de73577aab82f2ff2261b885e8764dcaad87ad662a427495b242 | [
"Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCc2ccccc21",
"Cc1ccccc1NC(=O)CSc1nc(N)c(C#N)cc1C#N",
"Cc1c(Cl)cccc1NC(=S)NCC(C)C",
"CCOc1ccc(Br)cc1CNCCN1CCOCC1",
"COC(=O)/C=c1\\sc2ncnn2c1=O",
"Cc1ccc2cc(CN(Cc3ccco3)C(=O)NCc3ccccc3)c(=O)[nH]c2c1C",
"CCOC(=O)C1CCN(C(=O)N(C)C)CC1"
] | [
"dab1dd453ad3fabe84776a10f7d4e0050c8bf6558fa43b7f0b65553ddf2884f6",
"7d9bf5ced50dc887918cba4b93d4d5ce72e3df85da90e371851fea16302e1db4",
"d0bf54b45f1ea187a5709e178a44e2d9213f10b3e69728b651f3c4889b933d59",
"2bf5c6df28486d54d9a056f66b085972226fd63521ef5594014fa2c099af4caf",
"f3445d251f7d6c7366cc27bea224b1dd7e5... | 1 |
pubchem:898 | Cc1coc2c(O)cc3c(c12)OC1(N2CCCCC2)C(=O)NCCCC31 | 8f447ce51f58de73577aab82f2ff2261b885e8764dcaad87ad662a427495b242 | [
"Cc1cccc(N2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3C)c1",
"CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1",
"COc1cnc(-c2ccccn2)nc1Oc1ccc(Cl)cc1",
"Cc1nc(NC(CC(C)C)C(=O)O)c2nc(C)oc2n1",
"Nc1[nH]c(-c2ccccc2)nc(=O)c1N",
"O=c1[nH]c(-c2cccs2)nc2ccccc12",
"Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2s1"
] | [
"a264ddcc6d6d0ba122521eca09956e33897e8b8a0447b5a2412997335756f951",
"a77c40b83d0e86c504238eb347266371114944ad503308fe75718a0b35ae828c",
"331704fc9f01b82701c50435e5ad94a46d54b5d724652e17516fcf0e90c81dfc",
"7562667e5bbbb90716554ccaf9c145645a23b7841fc5608dfc714d928604f47f",
"b8b71b6528e6f2d87b12ecaa7f93bf73659... | 1 |
pubchem:898 | Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CCOCC2)cc1 | e02d0d59b8ac081b7455b0ef1dcb956037c765ba0af4692904596e96f52917b4 | [
"Cc1cccc(N2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3C)c1",
"CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1",
"COc1cnc(-c2ccccn2)nc1Oc1ccc(Cl)cc1",
"Cc1nc(NC(CC(C)C)C(=O)O)c2nc(C)oc2n1",
"Nc1[nH]c(-c2ccccc2)nc(=O)c1N",
"O=c1[nH]c(-c2cccs2)nc2ccccc12",
"Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2s1"
] | [
"a264ddcc6d6d0ba122521eca09956e33897e8b8a0447b5a2412997335756f951",
"a77c40b83d0e86c504238eb347266371114944ad503308fe75718a0b35ae828c",
"331704fc9f01b82701c50435e5ad94a46d54b5d724652e17516fcf0e90c81dfc",
"7562667e5bbbb90716554ccaf9c145645a23b7841fc5608dfc714d928604f47f",
"b8b71b6528e6f2d87b12ecaa7f93bf73659... | 1 |
pubchem:898 | Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CCOCC2)cc1 | e02d0d59b8ac081b7455b0ef1dcb956037c765ba0af4692904596e96f52917b4 | [
"O=C1OC(OC(=O)c2ccccc2Br)C(N2CCOCC2)=C1Cl",
"CC1Oc2ccccc2N(CC(=O)N(Cc2ccccc2)Cc2ccccn2)C1=O",
"Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12",
"COc1ccccc1Nc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]",
"CCCC1=NC(=O)NC(c2cc(Cl)cc(OC)c2OCC(=O)OCC)C1C(=O)OCC",
"COC(CNC(=O)c1cc(Sc2nnc(C)s2)nc2ccccc12)OC",
"CCC(C)NCCOCCOc1cc... | [
"7f63ef730c49ccd3a97c8bebf8fe2d45e84a8a8b3cc986caca4830cd9a1dfbb0",
"6bad4090d5f3986596d11c3150782168ab98553daa6a7d0832a65ca69f440a7f",
"e0fa9408b1954d176947c1e9bf5b6aa79859dbecfc00dfa3f85d9762fdc4f985",
"52a753bcaa65dbb90925e0fc16caab7b0aa8ee057966e3e2485443a829161531",
"b17fdf6719c2adcf458d888807aaa025295... | 1 |
pubchem:898 | CCOC(=O)N1CCN(C(=O)Cn2c(C)cc3ccccc3c2=O)CC1 | fb04d62e94240ec0981a4cdb6cc7e4429bab45c2560a05d08ffeb3080a0c8f54 | [
"O=C1OC(OC(=O)c2ccccc2Br)C(N2CCOCC2)=C1Cl",
"CC1Oc2ccccc2N(CC(=O)N(Cc2ccccc2)Cc2ccccn2)C1=O",
"Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12",
"COc1ccccc1Nc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]",
"CCCC1=NC(=O)NC(c2cc(Cl)cc(OC)c2OCC(=O)OCC)C1C(=O)OCC",
"COC(CNC(=O)c1cc(Sc2nnc(C)s2)nc2ccccc12)OC",
"CCC(C)NCCOCCOc1cc... | [
"7f63ef730c49ccd3a97c8bebf8fe2d45e84a8a8b3cc986caca4830cd9a1dfbb0",
"6bad4090d5f3986596d11c3150782168ab98553daa6a7d0832a65ca69f440a7f",
"e0fa9408b1954d176947c1e9bf5b6aa79859dbecfc00dfa3f85d9762fdc4f985",
"52a753bcaa65dbb90925e0fc16caab7b0aa8ee057966e3e2485443a829161531",
"b17fdf6719c2adcf458d888807aaa025295... | 1 |
pubchem:898 | CCOC(=O)N1CCN(C(=O)Cn2c(C)cc3ccccc3c2=O)CC1 | fb04d62e94240ec0981a4cdb6cc7e4429bab45c2560a05d08ffeb3080a0c8f54 | [
"CCCCn1c(=O)[nH]c(O)c(C(C)=NCC2CCCO2)c1=O",
"O=C(O)CC(Cn1cnnn1)c1ccccc1",
"O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(CCC1CCCCC1)N2",
"N#Cc1c(NC(=O)/C=C/c2ccco2)sc2c1CCCC2",
"COC(=O)CCCCC1SCC(NC(=O)OC)C1NC(=O)OC",
"COCCn1c(=S)[nH]c2cc(C(=O)NC(C)C)ccc2c1=O",
"Cc1ccc(NCCc2ccc(C)nc2)cc1"
] | [
"ada35d49131880d276b6dac0779995065d7fec4e423f6e15547583f246ec663d",
"979106e70ac7f515705cc3b2b77e88548e0be43489fcb926205f3036c986269e",
"62092ebc376c54aae428364dab973fb434d275624b5b6a5d112f8d03dd4db439",
"e7da64f3a49f3367e381627898c8f89a22715359cb884e38d1590acaca12c381",
"4c20ef613da3060941981c96bb32e2147d2... | 1 |
pubchem:898 | CCOC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1 | 458c705d207fae4d9947f827bc8551fcd1c24dde4f4e1f9198840f5d524e63ba | [
"CCCCn1c(=O)[nH]c(O)c(C(C)=NCC2CCCO2)c1=O",
"O=C(O)CC(Cn1cnnn1)c1ccccc1",
"O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(CCC1CCCCC1)N2",
"N#Cc1c(NC(=O)/C=C/c2ccco2)sc2c1CCCC2",
"COC(=O)CCCCC1SCC(NC(=O)OC)C1NC(=O)OC",
"COCCn1c(=S)[nH]c2cc(C(=O)NC(C)C)ccc2c1=O",
"Cc1ccc(NCCc2ccc(C)nc2)cc1"
] | [
"ada35d49131880d276b6dac0779995065d7fec4e423f6e15547583f246ec663d",
"979106e70ac7f515705cc3b2b77e88548e0be43489fcb926205f3036c986269e",
"62092ebc376c54aae428364dab973fb434d275624b5b6a5d112f8d03dd4db439",
"e7da64f3a49f3367e381627898c8f89a22715359cb884e38d1590acaca12c381",
"4c20ef613da3060941981c96bb32e2147d2... | 1 |
pubchem:898 | CCOC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1 | 458c705d207fae4d9947f827bc8551fcd1c24dde4f4e1f9198840f5d524e63ba | [
"O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1cccc([N+](=O)[O-])c1",
"O=C1c2ccccc2C(=O)N1CC(O)CNc1ccc(Br)cc1",
"Fc1ccc(Oc2ncccn2)c(F)c1",
"CC(C)(C)c1cc(=O)n(-c2ccccc2)[nH]1",
"CCOC(=O)N1CCN(C(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)CC1",
"Cn1c(N)c(C(=O)COC(=O)CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O",
"O=C(Nc1ccc2oc(-c3c... | [
"1ffe2e63b4fc6d35bc147ca633bbed432aba809c5f0eeff71a801ec496504d32",
"1d68b96b8b8bc14a848de373a9d691308d9f54efbe3e9368dd4c8421fcdf68af",
"28e83afa18740115ea2ca5a23c65510fb52c5d73c5fb99a02e4c2497d6fef3a1",
"8518ed615eb87fbc28467170798aa2fa7c379908477d99be0ffabb5b41de1a8f",
"0d7cb8b08ad39db21767bf5e8be7dd0f7a1... | 1 |
pubchem:898 | CCOC(=O)Oc1ccc2oc(=O)cc(C)c2c1 | 7f5b0737c6576b67ebb9e744d13797d28af948edc26e9789e2aa90a87c9c9409 | [
"O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1cccc([N+](=O)[O-])c1",
"O=C1c2ccccc2C(=O)N1CC(O)CNc1ccc(Br)cc1",
"Fc1ccc(Oc2ncccn2)c(F)c1",
"CC(C)(C)c1cc(=O)n(-c2ccccc2)[nH]1",
"CCOC(=O)N1CCN(C(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)CC1",
"Cn1c(N)c(C(=O)COC(=O)CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O",
"O=C(Nc1ccc2oc(-c3c... | [
"1ffe2e63b4fc6d35bc147ca633bbed432aba809c5f0eeff71a801ec496504d32",
"1d68b96b8b8bc14a848de373a9d691308d9f54efbe3e9368dd4c8421fcdf68af",
"28e83afa18740115ea2ca5a23c65510fb52c5d73c5fb99a02e4c2497d6fef3a1",
"8518ed615eb87fbc28467170798aa2fa7c379908477d99be0ffabb5b41de1a8f",
"0d7cb8b08ad39db21767bf5e8be7dd0f7a1... | 1 |
pubchem:898 | CCOC(=O)Oc1ccc2oc(=O)cc(C)c2c1 | 7f5b0737c6576b67ebb9e744d13797d28af948edc26e9789e2aa90a87c9c9409 | [
"Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1",
"CCOc1ccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1",
"c1ccc2c(c1)OCC(CNc1ncnc3sccc13)O2",
"COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3cccc(C)c3)cc2c1",
"O=C(C1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC(N2CCCCC2)CC1",
"CC1(C)C=C2Oc3nc4ccccc4cc3C(C(C#N)C#N)C2C(=O)C... | [
"d1948ca88998da632d96b28daaafaa0d31dcf5194045d9ac0421e42129ce7d55",
"07800ddd2c9b69f097ebdcb0034247869a1c8f9eeeee3bb2c6a1164391b9a91a",
"016818bc04b831824ca14c656a9f1c23248534a6b79195358dc202eab2744147",
"110011f4bedbbb52cc73babf01de694a590df2c1166d84c5eb225b7f9329780a",
"8f90bbd330690d6435b5bce6a0d40a3ce66... | 1 |
pubchem:898 | O=C(NC(Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1cccs1 | 82c5f676bfd9b7c604d9a15119414b0e49643dc2c366546498dc0ba8de1c156b | [
"Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1",
"CCOc1ccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1",
"c1ccc2c(c1)OCC(CNc1ncnc3sccc13)O2",
"COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3cccc(C)c3)cc2c1",
"O=C(C1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC(N2CCCCC2)CC1",
"CC1(C)C=C2Oc3nc4ccccc4cc3C(C(C#N)C#N)C2C(=O)C... | [
"d1948ca88998da632d96b28daaafaa0d31dcf5194045d9ac0421e42129ce7d55",
"07800ddd2c9b69f097ebdcb0034247869a1c8f9eeeee3bb2c6a1164391b9a91a",
"016818bc04b831824ca14c656a9f1c23248534a6b79195358dc202eab2744147",
"110011f4bedbbb52cc73babf01de694a590df2c1166d84c5eb225b7f9329780a",
"8f90bbd330690d6435b5bce6a0d40a3ce66... | 1 |
pubchem:898 | O=C(NC(Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1cccs1 | 82c5f676bfd9b7c604d9a15119414b0e49643dc2c366546498dc0ba8de1c156b | [
"O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccc2)CC1)c1ccc(F)cc1",
"CCCC1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1",
"CN1C(=O)/C(=C/C=C2\\SCCN2C)SC1=S",
"O=C(NC1CCCCC1)N(Cc1ccccc1)Cc1ccco1",
"CCCCc1nc2ccccc2c(NC(=O)CN(CC)CC)c1CCC",
"CCCN1C(=O)c2cc(C(=O)NC3CCCCCC3)ccc2C1O",
"CC(C)C(c1nnnn1Cc1ccco1)N1CCN(C2CCCC2)CC1"
] | [
"7d69c8c701a756ed64cc7ed46bb854723a95e7e9433fa5d5217807616bfc2f85",
"69dfe84fdcf0764ff27b216a7445e7a53e29821ce6aca478b10acc08d70530a5",
"25e3ec707c8b3ba31c871a0442185aee2286a63d7ef70c649a8828539687d24d",
"7849dc5a54ae484aa0c62adcd7569d3e24ce0941f6783e81f1f8bf0e1bcbe106",
"2f7398bc51d0c82ee68765d1700b41c2e62... | 1 |
pubchem:898 | Cc1cc(C)cc(N=Cc2ccc([N+](=O)[O-])s2)c1 | 91a6f718dd7609d5aef7e3f55a7b0fbf86b96374ec4f871f91fd8f23753bbbb8 | [
"O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccc2)CC1)c1ccc(F)cc1",
"CCCC1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1",
"CN1C(=O)/C(=C/C=C2\\SCCN2C)SC1=S",
"O=C(NC1CCCCC1)N(Cc1ccccc1)Cc1ccco1",
"CCCCc1nc2ccccc2c(NC(=O)CN(CC)CC)c1CCC",
"CCCN1C(=O)c2cc(C(=O)NC3CCCCCC3)ccc2C1O",
"CC(C)C(c1nnnn1Cc1ccco1)N1CCN(C2CCCC2)CC1"
] | [
"7d69c8c701a756ed64cc7ed46bb854723a95e7e9433fa5d5217807616bfc2f85",
"69dfe84fdcf0764ff27b216a7445e7a53e29821ce6aca478b10acc08d70530a5",
"25e3ec707c8b3ba31c871a0442185aee2286a63d7ef70c649a8828539687d24d",
"7849dc5a54ae484aa0c62adcd7569d3e24ce0941f6783e81f1f8bf0e1bcbe106",
"2f7398bc51d0c82ee68765d1700b41c2e62... | 1 |
pubchem:898 | Cc1cc(C)cc(N=Cc2ccc([N+](=O)[O-])s2)c1 | 91a6f718dd7609d5aef7e3f55a7b0fbf86b96374ec4f871f91fd8f23753bbbb8 | [
"CCN=c1sc(CC(=O)NCCc2ccc(OC)cc2)c(O)n1CC",
"COc1cccc(NC(=O)CSc2ncnc3c2oc2ccccc23)c1",
"CS(=O)(=O)Cc1nc2ccccc2oc1=O",
"NC(=O)c1sc2nc3c(c(-c4ccccc4)c2c1N)CCC3",
"CC(/C=N/n1cnnc1)=C\\c1ccccc1",
"CCCc1ccc(-c2c(C)sc(N)c2C#N)cc1",
"CCn1c(C(=O)N2CCCC(C(=O)O)C2)cc2sccc21"
] | [
"9bebc4db47fb5ffceb6abd0a579eec88ba5aad06fdccc315ad5cc2089a2bcbc4",
"38a61b10a56df8619c9dbc2cee7096f53b8c57450e746d61524bbe0ed0a34139",
"74fff17c7ea5f4da99e82442584d205f6f39c61eee19bb2c7d81018c43bacf72",
"84d6a3af5c99999786f7c19d6497b5eaa8fef2bc1fd59fb3ddcd2117c597747e",
"835531e3fa100f9d73513807af23e3ef9cd... | 1 |
pubchem:898 | CCOc1ccccc1C1c2c(-c3ccccc3)noc2N=C(N)C1C#N | 64b493d45b626fbb45d5833bedb0cbd01d75494f8fb399eb049d2c35f3911724 | [
"CCN=c1sc(CC(=O)NCCc2ccc(OC)cc2)c(O)n1CC",
"COc1cccc(NC(=O)CSc2ncnc3c2oc2ccccc23)c1",
"CS(=O)(=O)Cc1nc2ccccc2oc1=O",
"NC(=O)c1sc2nc3c(c(-c4ccccc4)c2c1N)CCC3",
"CC(/C=N/n1cnnc1)=C\\c1ccccc1",
"CCCc1ccc(-c2c(C)sc(N)c2C#N)cc1",
"CCn1c(C(=O)N2CCCC(C(=O)O)C2)cc2sccc21"
] | [
"9bebc4db47fb5ffceb6abd0a579eec88ba5aad06fdccc315ad5cc2089a2bcbc4",
"38a61b10a56df8619c9dbc2cee7096f53b8c57450e746d61524bbe0ed0a34139",
"74fff17c7ea5f4da99e82442584d205f6f39c61eee19bb2c7d81018c43bacf72",
"84d6a3af5c99999786f7c19d6497b5eaa8fef2bc1fd59fb3ddcd2117c597747e",
"835531e3fa100f9d73513807af23e3ef9cd... | 1 |
pubchem:898 | CCOc1ccccc1C1c2c(-c3ccccc3)noc2N=C(N)C1C#N | 64b493d45b626fbb45d5833bedb0cbd01d75494f8fb399eb049d2c35f3911724 | [
"COc1ccc(C(=O)Nc2cc(C(=O)c3ccccc3)c(C)oc2=O)cc1",
"O=C(CCSc1nnc2ccc3ccccc3n12)Nc1ccc(F)cc1",
"CCOC(=O)CCCSc1nc(=O)c2c3c(sc2[nH]1)CCC3",
"O=C(Nc1ccccc1)c1nnsc1[S+]([O-])c1ccc(Cl)cc1",
"Cc1ccccc1P(=O)(CO)c1ccccc1C",
"CCC(C)C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC",
"Cc1cccc(N2CCN(C(=O)CC(NC(=O)c3ccccc3Cl)c3ccccc3)C... | [
"d2fed7ab01e86a792a04fce1cfc9b0421ef5a5059e2176b7ee37b261bf9e4eb1",
"3ac7eede2a8337207d697d23e1fef6f5c87b880316e1dc692d80a95f2d71acf8",
"d8598f8cf5cb4591246e128e308904a1059f8c440ab10751f37e6470d37b5f47",
"3d84c22bb6c5ceee178410a4e024840156103895afef9a0993b50c4b60d00c23",
"723f33ebf670588dcb2c8a5ad9e5fc41e45... | 1 |
pubchem:898 | CN(C(=O)COc1ccc(C(C)(C)C)cc1)C1CCS(=O)(=O)C1 | e9790745277cda84dac3bae8cc3b5d6754e3905bac2de59d7be46f7613189c78 | [
"COc1ccc(C(=O)Nc2cc(C(=O)c3ccccc3)c(C)oc2=O)cc1",
"O=C(CCSc1nnc2ccc3ccccc3n12)Nc1ccc(F)cc1",
"CCOC(=O)CCCSc1nc(=O)c2c3c(sc2[nH]1)CCC3",
"O=C(Nc1ccccc1)c1nnsc1[S+]([O-])c1ccc(Cl)cc1",
"Cc1ccccc1P(=O)(CO)c1ccccc1C",
"CCC(C)C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC",
"Cc1cccc(N2CCN(C(=O)CC(NC(=O)c3ccccc3Cl)c3ccccc3)C... | [
"d2fed7ab01e86a792a04fce1cfc9b0421ef5a5059e2176b7ee37b261bf9e4eb1",
"3ac7eede2a8337207d697d23e1fef6f5c87b880316e1dc692d80a95f2d71acf8",
"d8598f8cf5cb4591246e128e308904a1059f8c440ab10751f37e6470d37b5f47",
"3d84c22bb6c5ceee178410a4e024840156103895afef9a0993b50c4b60d00c23",
"723f33ebf670588dcb2c8a5ad9e5fc41e45... | 1 |
pubchem:898 | CN(C(=O)COc1ccc(C(C)(C)C)cc1)C1CCS(=O)(=O)C1 | e9790745277cda84dac3bae8cc3b5d6754e3905bac2de59d7be46f7613189c78 | [
"Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(OC(C)C)cc1",
"COc1ccc(-c2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1OC",
"O=C(NCCc1ccccc1)C1CCC(Cn2c(=O)c3ccccc3n(Cc3cccc(F)c3)c2=O)CC1",
"Cc1nn(C)cc1CNC(=O)c1ccc(Br)o1",
"Cc1cccc(C)c1NC(=O)CSCCO",
"O=C1OCCC1Sc1nnc(-c2cccc(Br)c2)o1",
"O=C(c1ccco1)N1CCN(C(=O)C2CCCc3c2[nH]c2ccc... | [
"8a81f3cff5fbd94b9288924d3f14d2941694fec4dc85b779b2dc140f05b96173",
"99ddb9e3eed1526e38cde3ec78563419592e3a899eb72aeee07b3d5fa1ce769a",
"ca33da7988a2c42ebe94ebe95b7ae489bc75723f1bea4edd2c3339bea7d38f3e",
"379e5afaead0f2929b1eaf66399a68655e5d47f57151c460083fd73693ac981b",
"444b02bc763edf1eff2122140f559d5bdde... | 1 |
pubchem:898 | O=c1c2ccccc2cc(O)n1CCc1ccccc1 | a612765876e66f86b900ade42ba57d0346d57f8a53d585b3046d7597c6c38a92 | [
"Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(OC(C)C)cc1",
"COc1ccc(-c2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1OC",
"O=C(NCCc1ccccc1)C1CCC(Cn2c(=O)c3ccccc3n(Cc3cccc(F)c3)c2=O)CC1",
"Cc1nn(C)cc1CNC(=O)c1ccc(Br)o1",
"Cc1cccc(C)c1NC(=O)CSCCO",
"O=C1OCCC1Sc1nnc(-c2cccc(Br)c2)o1",
"O=C(c1ccco1)N1CCN(C(=O)C2CCCc3c2[nH]c2ccc... | [
"8a81f3cff5fbd94b9288924d3f14d2941694fec4dc85b779b2dc140f05b96173",
"99ddb9e3eed1526e38cde3ec78563419592e3a899eb72aeee07b3d5fa1ce769a",
"ca33da7988a2c42ebe94ebe95b7ae489bc75723f1bea4edd2c3339bea7d38f3e",
"379e5afaead0f2929b1eaf66399a68655e5d47f57151c460083fd73693ac981b",
"444b02bc763edf1eff2122140f559d5bdde... | 1 |
pubchem:898 | O=c1c2ccccc2cc(O)n1CCc1ccccc1 | a612765876e66f86b900ade42ba57d0346d57f8a53d585b3046d7597c6c38a92 | [
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc(C)oc3C)CC2)cc1",
"Cc1cccc(OCCOCCN2CCNCC2)c1C",
"CC(=O)Oc1ccc([N+](=O)[O-])cc1N1C(=O)c2ccccc2C1=O",
"CCC(C)NC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12",
"CC1CCCC(NC(=O)Nc2cccs2)C1C",
"COC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)sc(C)c1C",
"c1ccc(C2=Nc3ccccc3SC2c2nc3ccccc... | [
"51eb83d86aa298edecb2ce892e81d36eaede3a6a180c59402dfbe2c1b2c6c8e4",
"5bf2c386b16498afc2de2ae3f8bd2134866594a7dfc7a57baacaf5cfbb62409c",
"154f6a7b6f3bf47c6b0651124227167c0fdd61224b159c32d2b2996051ff6c75",
"1bd43ef3be22e107944e7cb5a44028c767fb899d76ea5df51a62255c8f402bd0",
"7511d82b616e3812b415db6763365d0ce3e... | 1 |
pubchem:898 | COc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1 | 6c17ad53067dfa6b2a4b9b0460d879a483d2c9336a63f47a8d2600168891984a | [
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc(C)oc3C)CC2)cc1",
"Cc1cccc(OCCOCCN2CCNCC2)c1C",
"CC(=O)Oc1ccc([N+](=O)[O-])cc1N1C(=O)c2ccccc2C1=O",
"CCC(C)NC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12",
"CC1CCCC(NC(=O)Nc2cccs2)C1C",
"COC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)sc(C)c1C",
"c1ccc(C2=Nc3ccccc3SC2c2nc3ccccc... | [
"51eb83d86aa298edecb2ce892e81d36eaede3a6a180c59402dfbe2c1b2c6c8e4",
"5bf2c386b16498afc2de2ae3f8bd2134866594a7dfc7a57baacaf5cfbb62409c",
"154f6a7b6f3bf47c6b0651124227167c0fdd61224b159c32d2b2996051ff6c75",
"1bd43ef3be22e107944e7cb5a44028c767fb899d76ea5df51a62255c8f402bd0",
"7511d82b616e3812b415db6763365d0ce3e... | 1 |
pubchem:898 | COc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1 | 6c17ad53067dfa6b2a4b9b0460d879a483d2c9336a63f47a8d2600168891984a | [
"O=C(CSCc1ccco1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1",
"O=C(NCc1ccco1)C(C(=O)c1ccc(F)cc1)n1ccccc1=O",
"COc1ccc(OC2C(=O)N(c3cc(C)ccc3C)C2c2ccc(OC)c(OC)c2)cc1",
"CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1",
"CCN(C(=O)c1cc2cc(OC)ccc2oc1=O)c1cccc(C)c1",
"COc1cc(OC)cc(C(=O)NC(C(=O)OCC(N)=O)C(C)C)c1",
"O=C(OC(C(=O)NCc1cccs1... | [
"716c2b4276fbac96956f38feb9cef72fbb1e0bce882e265e18d4bd397921236a",
"e7800107e11e94366204486f4428a0cd036c3ec1c6a42c1c8dcad11790a60407",
"47b375c5e31ce82175372f5be2c8909dd221723e5f07452968e846d55e005843",
"dd1e1206007b8419df9e8d1cd062afb8a0c2eb30d05501a57e399ca91f3fdb14",
"e32535f94fa046a58c650db92a8edb4f627... | 1 |
pubchem:898 | N#Cc1nc(-c2cccs2)oc1NCCCN1CCOCC1 | 1d06a033ee75268be31c8bf8b5ad218e5737b120511e6df61028fce71477ed13 | [
"O=C(CSCc1ccco1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1",
"O=C(NCc1ccco1)C(C(=O)c1ccc(F)cc1)n1ccccc1=O",
"COc1ccc(OC2C(=O)N(c3cc(C)ccc3C)C2c2ccc(OC)c(OC)c2)cc1",
"CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1",
"CCN(C(=O)c1cc2cc(OC)ccc2oc1=O)c1cccc(C)c1",
"COc1cc(OC)cc(C(=O)NC(C(=O)OCC(N)=O)C(C)C)c1",
"O=C(OC(C(=O)NCc1cccs1... | [
"716c2b4276fbac96956f38feb9cef72fbb1e0bce882e265e18d4bd397921236a",
"e7800107e11e94366204486f4428a0cd036c3ec1c6a42c1c8dcad11790a60407",
"47b375c5e31ce82175372f5be2c8909dd221723e5f07452968e846d55e005843",
"dd1e1206007b8419df9e8d1cd062afb8a0c2eb30d05501a57e399ca91f3fdb14",
"e32535f94fa046a58c650db92a8edb4f627... | 1 |
pubchem:898 | N#Cc1nc(-c2cccs2)oc1NCCCN1CCOCC1 | 1d06a033ee75268be31c8bf8b5ad218e5737b120511e6df61028fce71477ed13 | [
"COC(=O)c1cc(O)n(-c2ccc(Cl)c(Cl)c2)c1C",
"CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccccc1",
"CS(=O)(=O)n1nc(OC(=O)c2cccc3ccccc23)cc1N",
"Cc1ccc(C(C)C)c(OCC(O)CN2CC(C)OC(C)C2)c1",
"CCN(CC)CCNC(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O",
"COc1ccccc1NS(=O)(=O)N(C)C",
"COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)c... | [
"c016ce5ba085a97842194c8de0c9d426ae80cef3355d43145572d781cfc74ab9",
"eb1ad9354bdc7cee4c1015b1e6ac779afe73bc328166bf07a6bd1ad5719e131f",
"64f5e9e806e56fe051c1e6271a3504fb636c741a894191510045db7affe796d0",
"5d73335efd0d909541cada00cc00a38e72343d54b5d857abfd4ec4fc664c675f",
"c9286973179fb11b66ed742ae42ba1f969f... | 1 |
pubchem:898 | CN1c2ccccc2N(C)C1(C)c1ccccc1 | e300a44403862cd3deef44084958c7f8b10613c9ad53f429ebf92c1950cbccac | [
"COC(=O)c1cc(O)n(-c2ccc(Cl)c(Cl)c2)c1C",
"CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccccc1",
"CS(=O)(=O)n1nc(OC(=O)c2cccc3ccccc23)cc1N",
"Cc1ccc(C(C)C)c(OCC(O)CN2CC(C)OC(C)C2)c1",
"CCN(CC)CCNC(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O",
"COc1ccccc1NS(=O)(=O)N(C)C",
"COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)c... | [
"c016ce5ba085a97842194c8de0c9d426ae80cef3355d43145572d781cfc74ab9",
"eb1ad9354bdc7cee4c1015b1e6ac779afe73bc328166bf07a6bd1ad5719e131f",
"64f5e9e806e56fe051c1e6271a3504fb636c741a894191510045db7affe796d0",
"5d73335efd0d909541cada00cc00a38e72343d54b5d857abfd4ec4fc664c675f",
"c9286973179fb11b66ed742ae42ba1f969f... | 1 |
pubchem:898 | CN1c2ccccc2N(C)C1(C)c1ccccc1 | e300a44403862cd3deef44084958c7f8b10613c9ad53f429ebf92c1950cbccac | [
"CCC1(C)Cc2c(sc3[nH]nnc(=O)c23)CO1",
"CCNC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1",
"O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1",
"CC(=O)Nc1c(C)ccc(CNC(=O)COc2cc(C)ccc2C)c1C",
"C/C=C/Cn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C",
"O=C(NCC1CCCO1)C1CCCN1C(=O)NC1CCCCC1",
"CCON=C(C)c1c(O)c2ccc... | [
"164674f40deaccb481888637e3a601c1ec0e1d28604e0437577b39bc24b461f4",
"90fa87b6e9e1ab3d534ef95aec8ba3eaedac4112388ad83d896d7f7a2e01a801",
"c1f36da846e3ac647a4cd9d36160ba988777e9f13c7ea991ebc3e6445c8a358e",
"4fe7ae7bf8ff78bedeb018ac976b293adf21aa71baa9f9be8798aa9806b3649e",
"e25bf159b2c6209b8d5ae1baed6a2b1625a... | 1 |
pubchem:898 | COC1(NS(=O)(=O)c2ccc(C)cc2)C(Cl)=C(Cl)C(=O)c2ccccc21 | cfa0aea3c3d4fec883913d2a62825b25771f3d22f12583515a05374e645fd40b | [
"CCC1(C)Cc2c(sc3[nH]nnc(=O)c23)CO1",
"CCNC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1",
"O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1",
"CC(=O)Nc1c(C)ccc(CNC(=O)COc2cc(C)ccc2C)c1C",
"C/C=C/Cn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C",
"O=C(NCC1CCCO1)C1CCCN1C(=O)NC1CCCCC1",
"CCON=C(C)c1c(O)c2ccc... | [
"164674f40deaccb481888637e3a601c1ec0e1d28604e0437577b39bc24b461f4",
"90fa87b6e9e1ab3d534ef95aec8ba3eaedac4112388ad83d896d7f7a2e01a801",
"c1f36da846e3ac647a4cd9d36160ba988777e9f13c7ea991ebc3e6445c8a358e",
"4fe7ae7bf8ff78bedeb018ac976b293adf21aa71baa9f9be8798aa9806b3649e",
"e25bf159b2c6209b8d5ae1baed6a2b1625a... | 1 |
pubchem:898 | COC1(NS(=O)(=O)c2ccc(C)cc2)C(Cl)=C(Cl)C(=O)c2ccccc21 | cfa0aea3c3d4fec883913d2a62825b25771f3d22f12583515a05374e645fd40b | [
"CS(=O)(=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N",
"Cc1cc(C)c2c(=O)[nH]c(SCC(=O)Nc3ccc(N(C)C)cc3)nc2n1",
"COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC",
"O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(F)cc1",
"CC(=O)c1ccccc1OC(=O)c1ccco1",
"Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1",
"O... | [
"df455953f56875f89792d23477a2e6e511c1a6317844d57091e2b86057afd5bd",
"e629f6b9fcffd8e21bda4242494b79db45f14666f49bd9262df61d50e41a2e0b",
"ad8c161a41bc91b2dba2082bb14bda8bfb538eb130d65385add72f44dce7e7fa",
"439ef34b7bef99f60be0ae17b662bf59b2370168a0691402cd96a3a614b51714",
"527168d7ac1215f898d77d393c28de49c09... | 1 |
pubchem:898 | CCOC(=O)c1c2c(n(C)c1COC)C(=O)C(=O)c1ccc(Br)cc1-2 | a74f5ee7f70bcbf4080baa4155d549bdf3c3d84f90cbf28dd042c831c9b4bdf0 | [
"CS(=O)(=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N",
"Cc1cc(C)c2c(=O)[nH]c(SCC(=O)Nc3ccc(N(C)C)cc3)nc2n1",
"COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC",
"O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(F)cc1",
"CC(=O)c1ccccc1OC(=O)c1ccco1",
"Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1",
"O... | [
"df455953f56875f89792d23477a2e6e511c1a6317844d57091e2b86057afd5bd",
"e629f6b9fcffd8e21bda4242494b79db45f14666f49bd9262df61d50e41a2e0b",
"ad8c161a41bc91b2dba2082bb14bda8bfb538eb130d65385add72f44dce7e7fa",
"439ef34b7bef99f60be0ae17b662bf59b2370168a0691402cd96a3a614b51714",
"527168d7ac1215f898d77d393c28de49c09... | 1 |
pubchem:898 | CCOC(=O)c1c2c(n(C)c1COC)C(=O)C(=O)c1ccc(Br)cc1-2 | a74f5ee7f70bcbf4080baa4155d549bdf3c3d84f90cbf28dd042c831c9b4bdf0 | [
"Cn1c(NC(=O)Cc2cccs2)cc(=O)n(C)c1=O",
"COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4F)CC3)ccc2c1=O",
"COc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccs2)c1",
"Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2",
"CCSCCOC(=O)C1C(C)=NC(=O)NC1c1ccccc1",
"CCC1(C)OC(=O)N(CCCn2ccnc2C)C1(C)O",
"COc1ccc(OC)c(C2=NOC(C(=O)N3CC... | [
"f492f7bad71b36b6032463f9bfe0d241741dcb27605909b36254192305328885",
"3299bdee8e9d19dd2afd024d4ff2523c73069710c27cbe103a1958e2560fc393",
"ebeec22f709c94ad401c6f3e8d50fa294afc419fb1b0e2842d4cc4cd6da155ab",
"fd49a759eb092f8c86439408ab3aaa9e644202d52c558425410313b469860f89",
"241fbd0ee4e5831a096d28b3834efe490ff... | 1 |
pubchem:898 | O=C(c1ccc(F)cc1)C1C(C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 | 05b5a159a3c901f5a57f97f3a49f6ecf386d0fa48efcc80567d78e2832e0a31f | [
"Cn1c(NC(=O)Cc2cccs2)cc(=O)n(C)c1=O",
"COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4F)CC3)ccc2c1=O",
"COc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccs2)c1",
"Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2",
"CCSCCOC(=O)C1C(C)=NC(=O)NC1c1ccccc1",
"CCC1(C)OC(=O)N(CCCn2ccnc2C)C1(C)O",
"COc1ccc(OC)c(C2=NOC(C(=O)N3CC... | [
"f492f7bad71b36b6032463f9bfe0d241741dcb27605909b36254192305328885",
"3299bdee8e9d19dd2afd024d4ff2523c73069710c27cbe103a1958e2560fc393",
"ebeec22f709c94ad401c6f3e8d50fa294afc419fb1b0e2842d4cc4cd6da155ab",
"fd49a759eb092f8c86439408ab3aaa9e644202d52c558425410313b469860f89",
"241fbd0ee4e5831a096d28b3834efe490ff... | 1 |
pubchem:898 | O=C(c1ccc(F)cc1)C1C(C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 | 05b5a159a3c901f5a57f97f3a49f6ecf386d0fa48efcc80567d78e2832e0a31f | [
"Cc1cc(N2CCCCCC2)nc(-c2ccccc2O)n1",
"CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCCOc1ccccc1",
"COc1cc(Cc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc(OC)c1OC",
"Cc1ccc2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3cccc4nsnc34)cc2c1",
"O=C(c1cccs1)n1cc(C(=S)N2CCOCC2)c2ccccc21",
"Cc1cccc(C)c1NC(=O)N1CCC(n2cnc3ccccc32)CC1",
"CC1(C)NC(=O)N(C... | [
"aed2edd1d8856181e08e0ece113d2306112c4f2534cff3e17506801a38cb4f18",
"099a389029881e5f86387629b38aaf4b7d16cd9badafa737e92c622b9df7c403",
"66e92c798807ad1cb4e10a2e75b089ffb64ee7d71f2a9070a2b3a9d7fe60bac5",
"ed2d40752989e4fa958b089df6942496edcffdf9d8a8f5850a15cc0b2e89c4bd",
"3f383eb8ad9486a83ede7c748c9acc3d659... | 1 |
pubchem:898 | CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)c(C#N)nn1-c1ccccc1 | 8b79e102c5de8eb0dbe06618c1f8eeaea22cf1b01dcfb95236ea21f323552f3d | [
"Cc1cc(N2CCCCCC2)nc(-c2ccccc2O)n1",
"CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCCOc1ccccc1",
"COc1cc(Cc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc(OC)c1OC",
"Cc1ccc2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3cccc4nsnc34)cc2c1",
"O=C(c1cccs1)n1cc(C(=S)N2CCOCC2)c2ccccc21",
"Cc1cccc(C)c1NC(=O)N1CCC(n2cnc3ccccc32)CC1",
"CC1(C)NC(=O)N(C... | [
"aed2edd1d8856181e08e0ece113d2306112c4f2534cff3e17506801a38cb4f18",
"099a389029881e5f86387629b38aaf4b7d16cd9badafa737e92c622b9df7c403",
"66e92c798807ad1cb4e10a2e75b089ffb64ee7d71f2a9070a2b3a9d7fe60bac5",
"ed2d40752989e4fa958b089df6942496edcffdf9d8a8f5850a15cc0b2e89c4bd",
"3f383eb8ad9486a83ede7c748c9acc3d659... | 1 |
pubchem:898 | CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)c(C#N)nn1-c1ccccc1 | 8b79e102c5de8eb0dbe06618c1f8eeaea22cf1b01dcfb95236ea21f323552f3d | [
"COc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)nc(OC)n1",
"Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3C2=O)cc1",
"Cc1ccc(CNc2nc(N)c([N+](=O)[O-])c(Nc3cccc(F)c3)n2)cc1",
"O=C(CCC(=O)OCC(F)(F)C(F)F)NCc1ccccc1",
"CC1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1",
"O=C(CN(Cc1ccc(F)cc1)C(=O)c1ccco1)NCc1ccc(F)cc1",
... | [
"e2215422d2ef074a6dbadb76aa7290db4040edd24ff1394203f7bc88e09c397c",
"696a16ca5529e41d94d22a310a465776f585b42c401195a652e5eddf82e9de70",
"e5a1dbdd2205432acaf998bd2ab41643c9e3d472c5e411deb517feaab048d4bc",
"e7fd44b99912984fb3ec9d41d4ac85823294e1dbfefe8e1618e6003efac580e4",
"7e0160b926dd36f981e09e99557f4c02660... | 1 |
pubchem:898 | C=CCOC(=O)C1C(C)=NC2(O)c3ccccc3C(=O)C12O | c69581849b013d280830bbecb3b6c6c08408f80afcb15bb947714a8aac0a098b | [
"COc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)nc(OC)n1",
"Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3C2=O)cc1",
"Cc1ccc(CNc2nc(N)c([N+](=O)[O-])c(Nc3cccc(F)c3)n2)cc1",
"O=C(CCC(=O)OCC(F)(F)C(F)F)NCc1ccccc1",
"CC1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1",
"O=C(CN(Cc1ccc(F)cc1)C(=O)c1ccco1)NCc1ccc(F)cc1",
... | [
"e2215422d2ef074a6dbadb76aa7290db4040edd24ff1394203f7bc88e09c397c",
"696a16ca5529e41d94d22a310a465776f585b42c401195a652e5eddf82e9de70",
"e5a1dbdd2205432acaf998bd2ab41643c9e3d472c5e411deb517feaab048d4bc",
"e7fd44b99912984fb3ec9d41d4ac85823294e1dbfefe8e1618e6003efac580e4",
"7e0160b926dd36f981e09e99557f4c02660... | 1 |
pubchem:898 | C=CCOC(=O)C1C(C)=NC2(O)c3ccccc3C(=O)C12O | c69581849b013d280830bbecb3b6c6c08408f80afcb15bb947714a8aac0a098b | [
"c1ccc2c(c1)OCC(c1nnc3n1-c1ccccc1SC3)O2",
"Cn1c(Nn2cnnc2)nc2ccccc21",
"CC(CC1(O)C(=O)N(C)c2ccccc21)=NO",
"COC(=O)C1C(=N)Oc2cc(C)n(CC3CCCO3)c(=O)c2C1c1ccc(Cl)c(Cl)c1",
"CC(C)NC(=O)CC1OC(=O)c2ccccc21",
"Cc1cc(=O)oc2cc(OCC(=O)OCc3nnc(-c4ccccc4)o3)ccc12",
"O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccs1"
] | [
"0e34a13ba344a1a522d0a1c7e10ae5b86a9220091a0d50bb1ffce836e2296c8e",
"f572347a5f10bc4475ffbdee12a997919813cfa6995697dfe6b2783c00531c22",
"1a8ba40f6061737b36322c74e9a49c81fc7f289a322ceb7e0959e03bbf922ec1",
"1ade41f898d1caac76ca9907fa90be8dd39dddb5953299f999497615fb760463",
"8507cb553a6a8b099f39a9deacab31e7e20... | 1 |
pubchem:898 | N#Cc1c(N)n(CCNC(=O)c2cccs2)c2nc3ccccc3nc12 | 3f202271603e385ced5e03769f930766a9ed0c2118cf42a6ab00aeb751b76a14 | [
"c1ccc2c(c1)OCC(c1nnc3n1-c1ccccc1SC3)O2",
"Cn1c(Nn2cnnc2)nc2ccccc21",
"CC(CC1(O)C(=O)N(C)c2ccccc21)=NO",
"COC(=O)C1C(=N)Oc2cc(C)n(CC3CCCO3)c(=O)c2C1c1ccc(Cl)c(Cl)c1",
"CC(C)NC(=O)CC1OC(=O)c2ccccc21",
"Cc1cc(=O)oc2cc(OCC(=O)OCc3nnc(-c4ccccc4)o3)ccc12",
"O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccs1"
] | [
"0e34a13ba344a1a522d0a1c7e10ae5b86a9220091a0d50bb1ffce836e2296c8e",
"f572347a5f10bc4475ffbdee12a997919813cfa6995697dfe6b2783c00531c22",
"1a8ba40f6061737b36322c74e9a49c81fc7f289a322ceb7e0959e03bbf922ec1",
"1ade41f898d1caac76ca9907fa90be8dd39dddb5953299f999497615fb760463",
"8507cb553a6a8b099f39a9deacab31e7e20... | 1 |
pubchem:898 | N#Cc1c(N)n(CCNC(=O)c2cccs2)c2nc3ccccc3nc12 | 3f202271603e385ced5e03769f930766a9ed0c2118cf42a6ab00aeb751b76a14 | [
"CCCCn1nnnc1NCc1cc(OC)c(OC)c(OC)c1",
"CN(C)/C=N/c1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccco1",
"CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1N1CCCC1",
"Cc1cccc(NC(=S)N2N=CCC2c2ccccc2)c1",
"COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccc(C)cc2)cn1",
"OCCNc1c2ccccc2nc2c(F)c(F)c(F)c(F)c12",
"O=S(=O)(c1ccc(-c2nnc(SCc3ccc... | [
"04d841086a8cca7632633f54bd5ee9e547e5f912ef657da61ac2b4ef64418f5d",
"dfb464d75a1dbc71525c3a4f18e81e73eed7ca3512091262e217a33a65b70a0e",
"9053a3140422902c25daffb19ffdd3f2fc53a0319d15e2c3e5e0b0b157c7cd3a",
"c25c37ffe339601417158398e6bacc4ec60889af0d9291d9bf3adcd700ec9898",
"34a793db0167494bbb101976a8b88ad4bdb... | 1 |
pubchem:898 | O=C(c1ccco1)C1c2c(c(O)n(-c3ccccc3)c2O)C2c3ccccc3C=CN12 | bd2be538152356b16d9311ea3b7a8711b33317f7d3dc5d55b71a2ebba70d1360 | [
"CCCCn1nnnc1NCc1cc(OC)c(OC)c(OC)c1",
"CN(C)/C=N/c1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccco1",
"CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1N1CCCC1",
"Cc1cccc(NC(=S)N2N=CCC2c2ccccc2)c1",
"COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccc(C)cc2)cn1",
"OCCNc1c2ccccc2nc2c(F)c(F)c(F)c(F)c12",
"O=S(=O)(c1ccc(-c2nnc(SCc3ccc... | [
"04d841086a8cca7632633f54bd5ee9e547e5f912ef657da61ac2b4ef64418f5d",
"dfb464d75a1dbc71525c3a4f18e81e73eed7ca3512091262e217a33a65b70a0e",
"9053a3140422902c25daffb19ffdd3f2fc53a0319d15e2c3e5e0b0b157c7cd3a",
"c25c37ffe339601417158398e6bacc4ec60889af0d9291d9bf3adcd700ec9898",
"34a793db0167494bbb101976a8b88ad4bdb... | 1 |
pubchem:898 | O=C(c1ccco1)C1c2c(c(O)n(-c3ccccc3)c2O)C2c3ccccc3C=CN12 | bd2be538152356b16d9311ea3b7a8711b33317f7d3dc5d55b71a2ebba70d1360 | [
"Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)Nc2ccc3c(c2)CCC3)cc1",
"CCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(-c2cccnc2)nc2ccccc12",
"Cc1c(N=C2C(=O)Nc3ccccc32)c(=O)n(-c2ccccc2)n1C",
"CC(C)c1ccccc1NC(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1",
"O=S(=O)(CCc1nc2ccccc2o1)c1ccc(Cl)c(Cl)c1",
"COc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)c(OC)c1",
"... | [
"f04c7afd9d66880a3219f66327120b8bd8d964323481103d4ee06d296ab5828a",
"04c87c9397440826e615f3c15a143a23cc76346288be024c04d1c620e8265aec",
"49c3c723b10b653de7ba6df6feda4ccfea76dd962045bb7f61bf313080042724",
"0f0448cc4b554959a3cf7783c716e3896d68768c8225295a290aa1b86d2f5cbc",
"5139eb3e69bf8122e6075dd9818fca6f2c7... | 1 |
pubchem:898 | O=C(C=Cc1ccc(O)cc1)c1ccc(N=C2C(=O)c3ccccc3C(=O)C2N2CCCCC2)cc1 | ff974f94a7f9da91fe5759812e95877244d63d7d5e1ed09f1ac6aede0649949e | [
"Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)Nc2ccc3c(c2)CCC3)cc1",
"CCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(-c2cccnc2)nc2ccccc12",
"Cc1c(N=C2C(=O)Nc3ccccc32)c(=O)n(-c2ccccc2)n1C",
"CC(C)c1ccccc1NC(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1",
"O=S(=O)(CCc1nc2ccccc2o1)c1ccc(Cl)c(Cl)c1",
"COc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)c(OC)c1",
"... | [
"f04c7afd9d66880a3219f66327120b8bd8d964323481103d4ee06d296ab5828a",
"04c87c9397440826e615f3c15a143a23cc76346288be024c04d1c620e8265aec",
"49c3c723b10b653de7ba6df6feda4ccfea76dd962045bb7f61bf313080042724",
"0f0448cc4b554959a3cf7783c716e3896d68768c8225295a290aa1b86d2f5cbc",
"5139eb3e69bf8122e6075dd9818fca6f2c7... | 1 |
pubchem:898 | O=C(C=Cc1ccc(O)cc1)c1ccc(N=C2C(=O)c3ccccc3C(=O)C2N2CCCCC2)cc1 | ff974f94a7f9da91fe5759812e95877244d63d7d5e1ed09f1ac6aede0649949e | [
"C=CCNC(=O)CCCOc1cccc(C)c1",
"COc1cccc(-n2ccnc2SCC(=O)Nc2nccs2)c1",
"O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12",
"Cc1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1",
"N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1",
"COc1ccc(-c2nc(NC(=O)Cn3c(=O)oc4ccccc43)sc2C)cc1",
"O=C(CSc1nnc(Cc2ccccc2)o1... | [
"c07129a9b50534f5e23dadf46931a177f5c09f0cf7c641d37a070562f90d64d3",
"ce0564b8587a8e8b035cce591e4545eda608ad26557d9c72b1098bfa50b2bc00",
"11f216956b91151598328bee269f48b8b5e62a0d66f94c774d42564c3f8deb70",
"f0694673d7869a6afd6f38a595f6330de5dd8014c824489e022adddd823131a6",
"e3c79e34af95b03189e92ccbd222dc26d1a... | 1 |
pubchem:898 | C#CCn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21 | cf8b37c31debab3019fef009883db421b62d8da2c095f9a47e10e088b8a7f0d3 | [
"C=CCNC(=O)CCCOc1cccc(C)c1",
"COc1cccc(-n2ccnc2SCC(=O)Nc2nccs2)c1",
"O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12",
"Cc1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1",
"N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1",
"COc1ccc(-c2nc(NC(=O)Cn3c(=O)oc4ccccc43)sc2C)cc1",
"O=C(CSc1nnc(Cc2ccccc2)o1... | [
"c07129a9b50534f5e23dadf46931a177f5c09f0cf7c641d37a070562f90d64d3",
"ce0564b8587a8e8b035cce591e4545eda608ad26557d9c72b1098bfa50b2bc00",
"11f216956b91151598328bee269f48b8b5e62a0d66f94c774d42564c3f8deb70",
"f0694673d7869a6afd6f38a595f6330de5dd8014c824489e022adddd823131a6",
"e3c79e34af95b03189e92ccbd222dc26d1a... | 1 |
pubchem:898 | C#CCn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21 | cf8b37c31debab3019fef009883db421b62d8da2c095f9a47e10e088b8a7f0d3 | [
"CCOc1ccc(N=CC(=O)NNC=CCc2ccccc2)cc1",
"Cc1cccc(NC(=S)N/N=C2/CCCCc3ccccc32)c1",
"CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=S)[nH]c3c2)CC1",
"CCOC(=O)c1sc(NS(=O)(=O)c2ccccc2)nc1C",
"Cc1cc(=O)oc2c1ccc1oc(C(C)O)c(C)c12",
"O=C(CSc1nc2ccccc2[nH]1)N1CCN(c2ccccc2)CC1",
"COC(=O)c1c(NC(=O)C2(C)Cc3ccccc3C(=O... | [
"3c4c1234d83b57b237ed03118c989b285c81906b075815c6211efb62b98d7d53",
"cb593bd49b0dfab361ef874a243338f9d7851861c616a2ed400d187eee1d0716",
"5f58f3814bab4bf4ba6c8c5a6bc6303c4ae3d0e71ba247420af5a403e3447ce2",
"9e17ec80d09b5437d9072371dcd7211e213c1089ce416280086ab531797d79e3",
"d6f1bf147b8a02472d78ff8ae2417eb4091... | 1 |
pubchem:898 | CN1CCc2cc3c(c4c2[C@H]1[C@H](O)c1ccccc1-4)OCO3 | 00e49f78b9e498beaffa50e08ed4a0a1e037257a03463984b040fca7e1e374b9 | [
"CCOc1ccc(N=CC(=O)NNC=CCc2ccccc2)cc1",
"Cc1cccc(NC(=S)N/N=C2/CCCCc3ccccc32)c1",
"CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=S)[nH]c3c2)CC1",
"CCOC(=O)c1sc(NS(=O)(=O)c2ccccc2)nc1C",
"Cc1cc(=O)oc2c1ccc1oc(C(C)O)c(C)c12",
"O=C(CSc1nc2ccccc2[nH]1)N1CCN(c2ccccc2)CC1",
"COC(=O)c1c(NC(=O)C2(C)Cc3ccccc3C(=O... | [
"3c4c1234d83b57b237ed03118c989b285c81906b075815c6211efb62b98d7d53",
"cb593bd49b0dfab361ef874a243338f9d7851861c616a2ed400d187eee1d0716",
"5f58f3814bab4bf4ba6c8c5a6bc6303c4ae3d0e71ba247420af5a403e3447ce2",
"9e17ec80d09b5437d9072371dcd7211e213c1089ce416280086ab531797d79e3",
"d6f1bf147b8a02472d78ff8ae2417eb4091... | 1 |
pubchem:898 | CN1CCc2cc3c(c4c2[C@H]1[C@H](O)c1ccccc1-4)OCO3 | 00e49f78b9e498beaffa50e08ed4a0a1e037257a03463984b040fca7e1e374b9 | [
"CN(C(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccc(O)cc1",
"O=C(CSc1nccn1-c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2",
"CCCCC#Cc1ccccc1CC(=O)Nc1ccccc1",
"CC(CC(=O)Nc1ccc(OCc2ccccc2)cc1)=NNC(=O)C(=O)Nc1ccc(C)c(Cl)c1",
"CCCCN(CC)CCNC(=O)c1[nH]c(C)c(C(C)=O)c1C",
"O=C(CC1(O)C(=O)Nc2ccc(Br)cc21)c1ccc2c(c1)OCO2",
"CCOC(=O)N1CCN(C(=O)C2... | [
"def45c2415c3cf11753abde787742f27c27a5e1fb5406a5075d67d07d9b28c24",
"8de73ce91c3704e107340173178ba8914e2530da289338d32f36ad0c45cac6f6",
"b0c6b15561c65ba8493c066d422d2bf4a1fdae899c381019843d1004d50e21e8",
"55bd805b2273eeedc2032da64c77cd9d4c1362f6db6069adfe0d2bbdf714b3ba",
"d8ff8d1c76bf2802760bfdbb537ecc5315d... | 1 |
pubchem:898 | COc1ccc(N2CSC3=C(C#N)C(c4ccc(OC)c(OC)c4)CC(=O)N3C2)c(OC)c1 | a39d116cdb172e7cb674ee7d80e734fcfb57051574f1519301021e8760a6624b | [
"CN(C(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccc(O)cc1",
"O=C(CSc1nccn1-c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2",
"CCCCC#Cc1ccccc1CC(=O)Nc1ccccc1",
"CC(CC(=O)Nc1ccc(OCc2ccccc2)cc1)=NNC(=O)C(=O)Nc1ccc(C)c(Cl)c1",
"CCCCN(CC)CCNC(=O)c1[nH]c(C)c(C(C)=O)c1C",
"O=C(CC1(O)C(=O)Nc2ccc(Br)cc21)c1ccc2c(c1)OCO2",
"CCOC(=O)N1CCN(C(=O)C2... | [
"def45c2415c3cf11753abde787742f27c27a5e1fb5406a5075d67d07d9b28c24",
"8de73ce91c3704e107340173178ba8914e2530da289338d32f36ad0c45cac6f6",
"b0c6b15561c65ba8493c066d422d2bf4a1fdae899c381019843d1004d50e21e8",
"55bd805b2273eeedc2032da64c77cd9d4c1362f6db6069adfe0d2bbdf714b3ba",
"d8ff8d1c76bf2802760bfdbb537ecc5315d... | 1 |
pubchem:898 | COc1ccc(N2CSC3=C(C#N)C(c4ccc(OC)c(OC)c4)CC(=O)N3C2)c(OC)c1 | a39d116cdb172e7cb674ee7d80e734fcfb57051574f1519301021e8760a6624b | [
"CCCCOc1[nH]c2nc(-c3ccco3)n(Cc3ccco3)c(=N)c2c1C#N",
"COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1",
"O=C(O)Cn1nnnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1",
"O=C(Nc1cccc(F)c1)c1coc(=O)c(Br)c1",
"C=CCn1c(COc2ccccc2C)nnc1SCC(=O)O",
"O=C(CCS(=O)(=O)c1cccc2nonc12)N1CCN(c2ccc(F)cc2)CC1",
"CCOc1nc(-c2ccc(OC)c... | [
"e38a66ccb9c560ca715b44efc30688c89cd1db646de45e42e68d311707ac5fc0",
"95c8ed50d2dcbef058ee5cc24312c2908ad6f99131e49cbd4cdaf58452a5653d",
"85e3d71796fc5eace712ebb5eb7196651cd74bfa182e608e9b9745e290dc2ccf",
"24d175b8913b6eb14f842f250e086bf32f944cfe93cd3143d96e8442a49fa0de",
"648efd7d6f4592840792592d8574b9b660c... | 1 |
pubchem:914 | CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1 | cd1d4d8d527db20dc8f326b1878af939894bdec06274e3a0be991faa7a259c0f | [
"Cc1ccc(C)c(NC(=O)NCc2ccc(Cl)cc2)c1",
"CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)C[C@@H]1CCCO1",
"NC(=O)OC[C@H](O)COc1ccc(Cl)cc1",
"O=C(O)CC1(CC(=O)O)Nc2ccccc2SC1=O",
"Cc1cccc(OCC(=O)NCC(=O)n2nc(C)cc2C)c1",
"CN(C)CCCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@H](O)CO",
"COc1ccc(NC(=O)N2CC3(CCN(S(C)(=O)=O)CC3)C2)cc1... | [
"a33715b7cbf4a2fdc8deda54ff3b8ca1f79a63c77b88dd872307ea31174b2917",
"2f237a9ca3715503887affab0541c274fdf9e1087a4ae1900a3278191c276168",
"86b75ebdbb73c3fbf629714ee2ab3def0e716a09a1b4000d3e2567056fcfe03b",
"6a3baf91c517197714acdd1cffb8dd31577338065d053b35a610094eef6611e3",
"396ccff79964354447368588294bac82303... | 1.316667 |
pubchem:914 | CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1 | cd1d4d8d527db20dc8f326b1878af939894bdec06274e3a0be991faa7a259c0f | [
"N#Cc1ccc(CN2CCCC3(CCNCC3)C2)cc1",
"O=C(NCCc1ccccc1)C(=NO)c1ccccc1",
"Clc1ccc(Cl)c(SCCCN2CCNCC2)c1",
"O=C(O)Cc1c[nH]cn1",
"Cc1csc2nc(CSc3nc4ccccc4o3)cn12",
"C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC[C@H]2O",
"CC[C@@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@H]32"
] | [
"c8fc35c775d41e3461d8acda398df9dadbe97dced2410590a37ad6270b9005b7",
"7e24736aaa4d39d0986221e499e7bead8c70fc7a2feb485c7de4647a8fbd82ac",
"06d31493f283b964520cff23e9b366c6eb01ecc9b37c264678670348aab96eb2",
"4e1e90970bcff7b818725f87ea9d3e8130d37219311e1927775af913573426b6",
"d48bafb429d5a5706fafb7f4f0f5fc5d6d9... | 1.316667 |
pubchem:914 | CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccs3)c2n1 | 9225cb98eecbc04dab29fb14ad3606d405562a038dd7bf27dcad3cfa0cd2090a | [
"N#Cc1ccc(CN2CCCC3(CCNCC3)C2)cc1",
"O=C(NCCc1ccccc1)C(=NO)c1ccccc1",
"Clc1ccc(Cl)c(SCCCN2CCNCC2)c1",
"O=C(O)Cc1c[nH]cn1",
"Cc1csc2nc(CSc3nc4ccccc4o3)cn12",
"C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC[C@H]2O",
"CC[C@@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@H]32"
] | [
"c8fc35c775d41e3461d8acda398df9dadbe97dced2410590a37ad6270b9005b7",
"7e24736aaa4d39d0986221e499e7bead8c70fc7a2feb485c7de4647a8fbd82ac",
"06d31493f283b964520cff23e9b366c6eb01ecc9b37c264678670348aab96eb2",
"4e1e90970bcff7b818725f87ea9d3e8130d37219311e1927775af913573426b6",
"d48bafb429d5a5706fafb7f4f0f5fc5d6d9... | 1.313332 |
pubchem:914 | CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccs3)c2n1 | 9225cb98eecbc04dab29fb14ad3606d405562a038dd7bf27dcad3cfa0cd2090a | [
"CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C#N)c(N)c23)CS1",
"COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc21",
"c1ccc(CNc2ccnc(-c3ccoc3)n2)cc1",
"COc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)Oc2ccccc2)CC3)cc1",
"O=C(c1cnccn1)N1CCC2(CC1)CCN(c1ccccc1)CC2",
"CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc([C@@H](O)CNC(C)(C)C)c1",
"CC(C)N1CC=C2... | [
"d3849b4680e5203937c791846b49c61ddfe8ebfe542f4cddb04628d9d798cbd8",
"a89d00b81ef56dca6e66117072388a4119d6fa7d1418bf34473ac75780dc7a4a",
"55b284f9427e1c37c1738dba8dfbf3b060ac108f7647273c3bfc86ebb5f698c6",
"697c07eceaabd1b03ac08f369062c82b50e67ece2b86b979434a94404340a2f9",
"b3328507ed7b0772d0858fcc9c6f019214e... | 1.313332 |
pubchem:914 | O=c1c(-c2ccc(Cl)cc2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1 | 70432d0ab51d5b371e720d76a29cb22ed8455b6467aa8a0785a8a9dd4dee29a7 | [
"CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C#N)c(N)c23)CS1",
"COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc21",
"c1ccc(CNc2ccnc(-c3ccoc3)n2)cc1",
"COc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)Oc2ccccc2)CC3)cc1",
"O=C(c1cnccn1)N1CCC2(CC1)CCN(c1ccccc1)CC2",
"CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc([C@@H](O)CNC(C)(C)C)c1",
"CC(C)N1CC=C2... | [
"d3849b4680e5203937c791846b49c61ddfe8ebfe542f4cddb04628d9d798cbd8",
"a89d00b81ef56dca6e66117072388a4119d6fa7d1418bf34473ac75780dc7a4a",
"55b284f9427e1c37c1738dba8dfbf3b060ac108f7647273c3bfc86ebb5f698c6",
"697c07eceaabd1b03ac08f369062c82b50e67ece2b86b979434a94404340a2f9",
"b3328507ed7b0772d0858fcc9c6f019214e... | 1.313332 |
pubchem:914 | O=c1c(-c2ccc(Cl)cc2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1 | 70432d0ab51d5b371e720d76a29cb22ed8455b6467aa8a0785a8a9dd4dee29a7 | [
"CCC(=NO)c1ccc(OC)c(OC)c1",
"Nc1nc(=O)c2c([nH]1)NC[C@@H](CCNc1ccc(C(=O)O)cc1)N2",
"CCCNC(=O)OC[C@H]1O[C@@H](CCO/N=C2/[C@H]3O[C@@H]3[C@@H](O)[C@H]3[C@H]2CCn2c(=O)n(-c4ccccc4)c(=O)n23)C=C[C@@H]1Oc1ccc(OC)cc1",
"O=C(O)c1cc(=O)c2ccc(Cl)cc2[nH]1",
"COc1ccc(-c2nc3cnc(OC)nc3n(CCC#N)c2=O)cc1",
"C[C@H](O/N=C1/[C@H... | [
"216a217a3d444880e9a19c6c1713c9e54f755c20a4851b39017d223d1f72d0db",
"839c699936e854fa865df0b1f77f24b7be176c4dbf905a76bf5830e607e609de",
"f5c00f4080be33713c05320c35c9fa8b2d41875402db5e961e0fdd2f28a0a874",
"6a8a7476734b14f8830644a4a7420c66c7f823be236fba6821966ad7d43d63a9",
"21d357a20f7a8f962978733b2d8f4e76f53... | 1.313332 |
pubchem:914 | CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1 | 423452bd4d1d2595559ce25a36f5b7f52eb9999f676efa9b1de2299305f137b3 | [
"CCC(=NO)c1ccc(OC)c(OC)c1",
"Nc1nc(=O)c2c([nH]1)NC[C@@H](CCNc1ccc(C(=O)O)cc1)N2",
"CCCNC(=O)OC[C@H]1O[C@@H](CCO/N=C2/[C@H]3O[C@@H]3[C@@H](O)[C@H]3[C@H]2CCn2c(=O)n(-c4ccccc4)c(=O)n23)C=C[C@@H]1Oc1ccc(OC)cc1",
"O=C(O)c1cc(=O)c2ccc(Cl)cc2[nH]1",
"COc1ccc(-c2nc3cnc(OC)nc3n(CCC#N)c2=O)cc1",
"C[C@H](O/N=C1/[C@H... | [
"216a217a3d444880e9a19c6c1713c9e54f755c20a4851b39017d223d1f72d0db",
"839c699936e854fa865df0b1f77f24b7be176c4dbf905a76bf5830e607e609de",
"f5c00f4080be33713c05320c35c9fa8b2d41875402db5e961e0fdd2f28a0a874",
"6a8a7476734b14f8830644a4a7420c66c7f823be236fba6821966ad7d43d63a9",
"21d357a20f7a8f962978733b2d8f4e76f53... | 1.313332 |
pubchem:914 | CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1 | 423452bd4d1d2595559ce25a36f5b7f52eb9999f676efa9b1de2299305f137b3 | [
"COc1ccccc1-c1cncnc1NCc1cnc(C)cn1",
"C=C(C)[C@@H]1C2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@]14C",
"Cc1cccc(OCC(=O)N2CCC(N3CCCCCC3)CC2)c1",
"COc1ccccc1-c1ccc2ncnc(NC3CC3)c2c1",
"Cc1cc(N2CCCCC2)nc2ccc(Cc3ccc4nc(N5CCCCC5)cc(C)c4c3)cc12",
"CN(C)CCC=C1c2ccccc2C=Cc2ccccc21",
"COc1ccc(-n2c(=O)c(-c3... | [
"5e3831c3832608fcf0b92dae8194a51619aae892f15d18e1fddc0ab8d450330d",
"8e27b3615a816545ee673d496efff23289581a2b97efaf85ee41b349e8a2cbae",
"b7bd8bbd2a96315ce957ba80deffdb87b74ef74a401859ebaa0e783d623c910c",
"b58f9be2938e8963f220af8847c01e8481442b7847f38c3e336fca66c527056c",
"43dce916d70506e65555554206c3085b2f1... | 1.313332 |
pubchem:914 | COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N(C)C)nc32)c1 | bc83da0a1b09e4c8d1b65fd3a82d8014066f2ff9a7173bc4ec93d2baf739d537 | [
"COc1ccccc1-c1cncnc1NCc1cnc(C)cn1",
"C=C(C)[C@@H]1C2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@]14C",
"Cc1cccc(OCC(=O)N2CCC(N3CCCCCC3)CC2)c1",
"COc1ccccc1-c1ccc2ncnc(NC3CC3)c2c1",
"Cc1cc(N2CCCCC2)nc2ccc(Cc3ccc4nc(N5CCCCC5)cc(C)c4c3)cc12",
"CN(C)CCC=C1c2ccccc2C=Cc2ccccc21",
"COc1ccc(-n2c(=O)c(-c3... | [
"5e3831c3832608fcf0b92dae8194a51619aae892f15d18e1fddc0ab8d450330d",
"8e27b3615a816545ee673d496efff23289581a2b97efaf85ee41b349e8a2cbae",
"b7bd8bbd2a96315ce957ba80deffdb87b74ef74a401859ebaa0e783d623c910c",
"b58f9be2938e8963f220af8847c01e8481442b7847f38c3e336fca66c527056c",
"43dce916d70506e65555554206c3085b2f1... | 1.300001 |
pubchem:914 | COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N(C)C)nc32)c1 | bc83da0a1b09e4c8d1b65fd3a82d8014066f2ff9a7173bc4ec93d2baf739d537 | [
"Cc1cccc(CNc2ccnc(-c3ccccc3Cl)n2)c1",
"Cc1cccc(CNc2ncnc3[nH]ncc23)c1",
"Brc1ccc(-c2cnnc(N3CCCC3)n2)cc1",
"COc1ccc(Oc2ncc3nc(C)c(=O)n(-c4ccc(OC)cc4)c3n2)cc1",
"COc1ncc2ncc(=O)n(Cc3ccc(F)cc3)c2n1",
"COc1ccc(NC(=O)N2CC3(CCN(C(=O)c4ccncc4)CC3)C2)cc1",
"CC(=O)NCCNc1ncnc2ccc(-c3ccoc3)cc12"
] | [
"952d3612ab879d042c21c70e24556c2b3c7bc6928a46060c6e86c44efbe1a572",
"bcfec5d8d37e3e18e2950da6af3f4672da72f99e076d34eea7fc4ec61bf030e1",
"8015847ee390924aacd55fd37ac95fcdd41ca05d56588ae11cecdc5ad4319509",
"962ef389c131a4d60765f85ab12b1213e9891161823dbee881e883abe413afee",
"1a6e8b9a627026d5095ed4f2bb710ccd305... | 1.300001 |
pubchem:914 | CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccc(OC)c3)c2n1 | 6985393adb408f0bf584e38c21814ebc051dcd708ffad11f3938990e92d66c33 | [
"Cc1cccc(CNc2ccnc(-c3ccccc3Cl)n2)c1",
"Cc1cccc(CNc2ncnc3[nH]ncc23)c1",
"Brc1ccc(-c2cnnc(N3CCCC3)n2)cc1",
"COc1ccc(Oc2ncc3nc(C)c(=O)n(-c4ccc(OC)cc4)c3n2)cc1",
"COc1ncc2ncc(=O)n(Cc3ccc(F)cc3)c2n1",
"COc1ccc(NC(=O)N2CC3(CCN(C(=O)c4ccncc4)CC3)C2)cc1",
"CC(=O)NCCNc1ncnc2ccc(-c3ccoc3)cc12"
] | [
"952d3612ab879d042c21c70e24556c2b3c7bc6928a46060c6e86c44efbe1a572",
"bcfec5d8d37e3e18e2950da6af3f4672da72f99e076d34eea7fc4ec61bf030e1",
"8015847ee390924aacd55fd37ac95fcdd41ca05d56588ae11cecdc5ad4319509",
"962ef389c131a4d60765f85ab12b1213e9891161823dbee881e883abe413afee",
"1a6e8b9a627026d5095ed4f2bb710ccd305... | 1.300001 |
pubchem:914 | CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccc(OC)c3)c2n1 | 6985393adb408f0bf584e38c21814ebc051dcd708ffad11f3938990e92d66c33 | [
"Cc1cnc(CNc2ccnc(-c3ccc(C(=O)N(C)C)cc3)n2)cn1",
"Cc1nc2cnc(N3CCN(C)CC3)nc2n(C2CC2)c1=O",
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1",
"CCCC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1",
"Cc1ccc(N2C(=O)CC3(CC4C=CC3C4)C2=O)cc1",
"O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1",
"CN1CC[C@@]2(CCCN(C(=O)Oc3ccccc3)C2)C1"
] | [
"d1b204014d696501fd8f0ff58f5f9278f959021023c2eaa4da2bc0fb092e575b",
"5e0669af42d60edf5c5ba3504e73f6dc550b2d0481318645864c934bd34838e6",
"74dc0f9a22128543ed6f9476bb4a648f1654c9c9ad3a8ac9e28635fcacb610aa",
"d99d76664bcde9d9f84670a6e7d344593c2baf7f3348ff57a0752de1ee7c7b21",
"f75b681af4a53f15224e0358f48f7c79ac4... | 1.300001 |
pubchem:914 | CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(-c3ccc(OC)cc3)c2n1 | 5b5ec03cc2d82dbb4f55609be6b8b08ef73cbedc616d3d6c18cbf2b1d15a3c4e | [
"Cc1cnc(CNc2ccnc(-c3ccc(C(=O)N(C)C)cc3)n2)cn1",
"Cc1nc2cnc(N3CCN(C)CC3)nc2n(C2CC2)c1=O",
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1",
"CCCC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1",
"Cc1ccc(N2C(=O)CC3(CC4C=CC3C4)C2=O)cc1",
"O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1",
"CN1CC[C@@]2(CCCN(C(=O)Oc3ccccc3)C2)C1"
] | [
"d1b204014d696501fd8f0ff58f5f9278f959021023c2eaa4da2bc0fb092e575b",
"5e0669af42d60edf5c5ba3504e73f6dc550b2d0481318645864c934bd34838e6",
"74dc0f9a22128543ed6f9476bb4a648f1654c9c9ad3a8ac9e28635fcacb610aa",
"d99d76664bcde9d9f84670a6e7d344593c2baf7f3348ff57a0752de1ee7c7b21",
"f75b681af4a53f15224e0358f48f7c79ac4... | 1.296667 |
pubchem:914 | CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(-c3ccc(OC)cc3)c2n1 | 5b5ec03cc2d82dbb4f55609be6b8b08ef73cbedc616d3d6c18cbf2b1d15a3c4e | [
"CCCOc1ccc(C2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1OC",
"NC1=N[C@H](c2ccc(Cl)cc2)N(c2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(N)=N1",
"COC(=O)C=C1OC(=N)C(C#N)C(c2ccc3c(c2Cl)OCO3)C1C(=O)OC",
"COc1ccccc1CN1CCCC2(CCNCC2)C1",
"Cn1c(=O)c2[nH]cnc2n(C)c1=O",
"O=C(c1ccncc1)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1",
"OC[C@H](S)CS"
... | [
"b8a3addd86a51ace580855cd08b6383d1f8dd61d8a3dbbb9356f6e99811eb63b",
"0f8a7141befc7cad5b03ccbc18a149858093afa75238653e14b7954cd11caa0f",
"0d6f9dad0a32625361b84b3d403af3a008c0dfaf30b87ca8ccf630091e95dac3",
"082396e7c9c0621c7964a05f6ff1efb1db62ec7c97d93f7a215e2c161cd584e3",
"664126eb77bbc0409542f9ab742f92f5782... | 1.296667 |
pubchem:914 | CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C3CC3)c2n1 | 8068a8c1ef1d2376aae93983cdbb8155224aac131396a3531044d86890709767 | [
"CCCOc1ccc(C2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1OC",
"NC1=N[C@H](c2ccc(Cl)cc2)N(c2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(N)=N1",
"COC(=O)C=C1OC(=N)C(C#N)C(c2ccc3c(c2Cl)OCO3)C1C(=O)OC",
"COc1ccccc1CN1CCCC2(CCNCC2)C1",
"Cn1c(=O)c2[nH]cnc2n(C)c1=O",
"O=C(c1ccncc1)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1",
"OC[C@H](S)CS"
... | [
"b8a3addd86a51ace580855cd08b6383d1f8dd61d8a3dbbb9356f6e99811eb63b",
"0f8a7141befc7cad5b03ccbc18a149858093afa75238653e14b7954cd11caa0f",
"0d6f9dad0a32625361b84b3d403af3a008c0dfaf30b87ca8ccf630091e95dac3",
"082396e7c9c0621c7964a05f6ff1efb1db62ec7c97d93f7a215e2c161cd584e3",
"664126eb77bbc0409542f9ab742f92f5782... | 1.296667 |
pubchem:914 | CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C3CC3)c2n1 | 8068a8c1ef1d2376aae93983cdbb8155224aac131396a3531044d86890709767 | [
"COc1ccc(C(=O)N2CCC[C@@]3(CCN(Cc4ccncc4)C3)C2)cc1",
"Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1",
"OC[C@@H]1O[C@@H](N2CCN([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC2)[C@@H](O)[C@H](O)[C@H]1O",
"CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21",
"COCCn1c(=O)cnc2cnc(OCc3ccccc3)nc21",
"CC... | [
"fba3c34b7d3b4c0b8fcd4d4debd10e532904d30fba8325cfde196c5d756029e7",
"1e5ec719522de10a864b5fd9ab097ee656dffc651990e61f452f9062626231c2",
"da3aaafd09557c919cce05a328eee50dadc181ea3729a1874a0a9a944490abed",
"7ae642f9310a8d9e9bd67049fd184ea504b2c6ed7ceebe4ac5c9d80731da79aa",
"800b1578a357ba5587a2f657d9e8d545d45... | 1.296667 |
pubchem:914 | CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccs3)c2n1 | a41ad85475432187af98237ce2a743162ae4d4d8a771b788a66c009a5e7417f3 | [
"COc1ccc(C(=O)N2CCC[C@@]3(CCN(Cc4ccncc4)C3)C2)cc1",
"Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1",
"OC[C@@H]1O[C@@H](N2CCN([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC2)[C@@H](O)[C@H](O)[C@H]1O",
"CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21",
"COCCn1c(=O)cnc2cnc(OCc3ccccc3)nc21",
"CC... | [
"fba3c34b7d3b4c0b8fcd4d4debd10e532904d30fba8325cfde196c5d756029e7",
"1e5ec719522de10a864b5fd9ab097ee656dffc651990e61f452f9062626231c2",
"da3aaafd09557c919cce05a328eee50dadc181ea3729a1874a0a9a944490abed",
"7ae642f9310a8d9e9bd67049fd184ea504b2c6ed7ceebe4ac5c9d80731da79aa",
"800b1578a357ba5587a2f657d9e8d545d45... | 1.296667 |
pubchem:914 | CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccs3)c2n1 | a41ad85475432187af98237ce2a743162ae4d4d8a771b788a66c009a5e7417f3 | [
"CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1",
"C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2",
"O=C(NCCO)c1ccc(Cl)cc1",
"COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cncnc21",
"CCNc1nc(Oc2ccccc2)nc(OC(C)C(=O)OCC)n1",
"N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4csnn4)C3)C2)c1",
"COc1ccc(CSC2=C(C#N)C(=O)NC3(CCCCC3)S2)cc1"
] | [
"cfde0905ca76b817618c29f22aec68e6c86231b0a81d440eca08501be9a2189c",
"32f26ddd4a4ad7615a63d8aceca77ddd462965b27fdcae3a3b2300b822e30f58",
"28f4c37a8ca4f684e9fa08b3c7f326d4b10464563bc1a0a1edebb89aa83d7efa",
"e6df7d721d1bf88f8c8d687f8ec167abd70414e97a7a8a7db42850270eb61c82",
"14b2d6ae6f3421796d4cb80418581d6709d... | 1.296667 |
pubchem:914 | COc1cccc(Cn2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N(C)C)nc32)c1 | 6663753553bdd54e0cab7c5ccf3ebc0350f711224b960a95f1d17809cae050c5 | [
"CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1",
"C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2",
"O=C(NCCO)c1ccc(Cl)cc1",
"COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cncnc21",
"CCNc1nc(Oc2ccccc2)nc(OC(C)C(=O)OCC)n1",
"N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4csnn4)C3)C2)c1",
"COc1ccc(CSC2=C(C#N)C(=O)NC3(CCCCC3)S2)cc1"
] | [
"cfde0905ca76b817618c29f22aec68e6c86231b0a81d440eca08501be9a2189c",
"32f26ddd4a4ad7615a63d8aceca77ddd462965b27fdcae3a3b2300b822e30f58",
"28f4c37a8ca4f684e9fa08b3c7f326d4b10464563bc1a0a1edebb89aa83d7efa",
"e6df7d721d1bf88f8c8d687f8ec167abd70414e97a7a8a7db42850270eb61c82",
"14b2d6ae6f3421796d4cb80418581d6709d... | 1.296667 |
pubchem:914 | COc1cccc(Cn2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N(C)C)nc32)c1 | 6663753553bdd54e0cab7c5ccf3ebc0350f711224b960a95f1d17809cae050c5 | [
"N#Cc1cccc(-c2cc(NCc3cccnc3)ncn2)c1",
"N=C(N)NCCCCN=C(N)N",
"O=C(O)c1cc(=O)[nH]c(SCc2ccccc2)n1",
"C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12",
"CC(=O)OC[C@@H]1O[C@H](CCO/N=C(\\C)CCN2CCCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O",
"Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)Nc1cccc(C(F)(F)F)c1",
"NC(C... | [
"7bc87e65b5c272ea23928257ae0322c5cc40642ad4f47e6ba8572aea69453d59",
"eebf29451120b51d4fb168f0290652eb61e7f71de2f453a499ab7a2c500b1b3b",
"0473dcac51695086581caabbf0374f83f706f8fa27c0c72b5122b57f39bcb22a",
"eda896a026059b0e650245dbaeeb7144201e145c11ca3fc0c712472a9c44d38e",
"77e9395fc429e32eb9897c28181ced865e5... | 1.296667 |
pubchem:914 | CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCc3ccccc3)c2n1 | f4316475eaec0f4871ed728e201b37c9e7843f7f3736d6fc01d346b0c5c84b37 | [
"N#Cc1cccc(-c2cc(NCc3cccnc3)ncn2)c1",
"N=C(N)NCCCCN=C(N)N",
"O=C(O)c1cc(=O)[nH]c(SCc2ccccc2)n1",
"C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12",
"CC(=O)OC[C@@H]1O[C@H](CCO/N=C(\\C)CCN2CCCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O",
"Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)Nc1cccc(C(F)(F)F)c1",
"NC(C... | [
"7bc87e65b5c272ea23928257ae0322c5cc40642ad4f47e6ba8572aea69453d59",
"eebf29451120b51d4fb168f0290652eb61e7f71de2f453a499ab7a2c500b1b3b",
"0473dcac51695086581caabbf0374f83f706f8fa27c0c72b5122b57f39bcb22a",
"eda896a026059b0e650245dbaeeb7144201e145c11ca3fc0c712472a9c44d38e",
"77e9395fc429e32eb9897c28181ced865e5... | 1.296667 |
pubchem:914 | CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCc3ccccc3)c2n1 | f4316475eaec0f4871ed728e201b37c9e7843f7f3736d6fc01d346b0c5c84b37 | [
"C[N+](C)(C)CC#CCN1CCCC1=O",
"O=C(O)C=Cc1c[nH]cn1",
"O=C(CCCc1ccccn1)c1ccccc1",
"O=C(c1ccc(-n2c(O)c3c(c2O)CC(Cl)=CC3)cc1)N1CCCCC1",
"CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1",
"OC1(C(O)(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)CCCCC1",
"CC(=O)OC[C@@H]1O[C@H](C/C=N\\O[C@@H](C)CN2CCCc3nc(C)c... | [
"19fd893131d8dee7ce7bdf7f970a87afd66f4a17f8d5276316d1d7b8d0867900",
"6b89f9d2d533ca143d0c368ea8dcfe5c68a6c612384478758a0906d82924517e",
"18c2f1d37f5e8fa52db9600d074a10be7531198c7c9301969a3adb6aae425f59",
"24efae71ea5d91c24eb41897ced27d4dc5fd06bc27008aeda4aab229d0bdf90b",
"1303ea17365ec97de68f5a6a7670515c800... | 1.296667 |
pubchem:914 | O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1 | ab69ee5e3a095b8963bae6f5fa7cbbc37feeb34e3b88e4a5824f0cb98a53be6c | [
"C[N+](C)(C)CC#CCN1CCCC1=O",
"O=C(O)C=Cc1c[nH]cn1",
"O=C(CCCc1ccccn1)c1ccccc1",
"O=C(c1ccc(-n2c(O)c3c(c2O)CC(Cl)=CC3)cc1)N1CCCCC1",
"CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1",
"OC1(C(O)(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)CCCCC1",
"CC(=O)OC[C@@H]1O[C@H](C/C=N\\O[C@@H](C)CN2CCCc3nc(C)c... | [
"19fd893131d8dee7ce7bdf7f970a87afd66f4a17f8d5276316d1d7b8d0867900",
"6b89f9d2d533ca143d0c368ea8dcfe5c68a6c612384478758a0906d82924517e",
"18c2f1d37f5e8fa52db9600d074a10be7531198c7c9301969a3adb6aae425f59",
"24efae71ea5d91c24eb41897ced27d4dc5fd06bc27008aeda4aab229d0bdf90b",
"1303ea17365ec97de68f5a6a7670515c800... | 1.296667 |
pubchem:914 | O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1 | ab69ee5e3a095b8963bae6f5fa7cbbc37feeb34e3b88e4a5824f0cb98a53be6c | [
"C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2c3c(c(O)n([C@@H](C)c4ccccc4)c3O)CC[C@H]12",
"OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)c1nc2cc(Cl)ccc2[nH]1",
"COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CON=C(C)C)cc1",
"COc1ccc(-c2ccc3c(n2)CCCN3C[C@H](O)CN2CCCc3nc(-c4ccc(Br)cc4)ccc32)cc1",
"O=C(c1csnn1)N1CCC2(CC1)CCN(c1c... | [
"abf5ad5d08f583ba548014c9a546de49527ef96cd1b69741d5c2c4324d75b56c",
"3baeb247b9f477e64b512930b1a8d265a04aa632e6c51269fa7faae5352dd71d",
"312d395f2b462c6323dac2ecf54afb71d800fc183bea943ce71bb765111d8401",
"91af4e7a9a4431492d569b9da271d019cf93894cb1bde8318ed14bffe77c9285",
"896a6aee0e2109720c2ae28478882a83909... | 1.296667 |
pubchem:914 | O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1 | e929260b93bba4d20bc8748022e66ec390756943a8f98e78ace641c0b6c919c1 | [
"C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2c3c(c(O)n([C@@H](C)c4ccccc4)c3O)CC[C@H]12",
"OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)c1nc2cc(Cl)ccc2[nH]1",
"COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CON=C(C)C)cc1",
"COc1ccc(-c2ccc3c(n2)CCCN3C[C@H](O)CN2CCCc3nc(-c4ccc(Br)cc4)ccc32)cc1",
"O=C(c1csnn1)N1CCC2(CC1)CCN(c1c... | [
"abf5ad5d08f583ba548014c9a546de49527ef96cd1b69741d5c2c4324d75b56c",
"3baeb247b9f477e64b512930b1a8d265a04aa632e6c51269fa7faae5352dd71d",
"312d395f2b462c6323dac2ecf54afb71d800fc183bea943ce71bb765111d8401",
"91af4e7a9a4431492d569b9da271d019cf93894cb1bde8318ed14bffe77c9285",
"896a6aee0e2109720c2ae28478882a83909... | 1.293333 |
pubchem:914 | O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1 | e929260b93bba4d20bc8748022e66ec390756943a8f98e78ace641c0b6c919c1 | [
"COCc1[nH]nc2c1C(c1ccc(OC)cc1)C(C#N)C(=N)O2",
"CCCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2",
"CCNC(=O)C1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O",
"COc1ccc(CNc2ncncc2-c2ccccc2C(F)(F)F)c(OC)c1",
"CC(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1",
"Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O",
"O=[As... | [
"cc4773c3b4b13dfbef217b7418689e3329001ca171d8e2a0a38ab38294395f70",
"c4bc0eb8ef105b6b352ea87ca83677de57d85469abdc33f16dce5fec90e99054",
"61407923a04c9c6b58e16b63d25bc93fde029e13bd7bd8907fdd1830c60118a4",
"56fa2947202a32307b06ee3cbd1031bbac2f1dfc6231f2dd9dca2c23cc6e7870",
"863fa49a630c456de5edee39d0d96725cec... | 1.293333 |
pubchem:914 | CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1 | c6a60e67f33e2ac6f1416017629d34d5e4df5616398db927ed4beea88af2fa37 | [
"COCc1[nH]nc2c1C(c1ccc(OC)cc1)C(C#N)C(=N)O2",
"CCCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2",
"CCNC(=O)C1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O",
"COc1ccc(CNc2ncncc2-c2ccccc2C(F)(F)F)c(OC)c1",
"CC(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1",
"Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O",
"O=[As... | [
"cc4773c3b4b13dfbef217b7418689e3329001ca171d8e2a0a38ab38294395f70",
"c4bc0eb8ef105b6b352ea87ca83677de57d85469abdc33f16dce5fec90e99054",
"61407923a04c9c6b58e16b63d25bc93fde029e13bd7bd8907fdd1830c60118a4",
"56fa2947202a32307b06ee3cbd1031bbac2f1dfc6231f2dd9dca2c23cc6e7870",
"863fa49a630c456de5edee39d0d96725cec... | 1.293333 |
pubchem:914 | CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1 | c6a60e67f33e2ac6f1416017629d34d5e4df5616398db927ed4beea88af2fa37 | [
"Cc1cccc(CNc2cc(-c3ccc(C(=O)N(C)C)cc3)ncn2)c1",
"O=C(O)Cc1sc2nc3ccccc3n2c1O",
"N#Cc1cccc(-c2cc(NCc3ccccc3)ncn2)c1",
"COCC(=O)N1CCC2(CC1)CN(Cc1ccc(C#N)cc1)C2",
"COc1ccc(C(=O)N2CCC3(CCN(Cc4ccccc4OC)CC3)CC2)cc1",
"CC(=O)O[C@@H]1C[C@]2(C)[C@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1... | [
"0ab7d10ee37081bc0965b340df9570374b8f29cfbb9c25b6e8541bc8a9b38ecd",
"f5a9d3b07e871c2e053862bf48e9415ae8868a3117ec1fd0ed0f8aa28cc1ca79",
"a0284b75f8a6b7c1dfbe3a2748a6a8ec661d6c8dcbae8e465a945d25c1abbcd3",
"40920d024c515d3830adbf01c472931aaa1818802abe68109b55ec1a79e4b1af",
"7facc369969495490aca279616cb15fd075... | 1.293333 |
pubchem:914 | CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(CCc3ccccc3)c2n1 | c8e53c0c953d5cde7d1ff52d0e9f3f33fe9d12228c08ff33a235e236bfab7d0e | [
"Cc1cccc(CNc2cc(-c3ccc(C(=O)N(C)C)cc3)ncn2)c1",
"O=C(O)Cc1sc2nc3ccccc3n2c1O",
"N#Cc1cccc(-c2cc(NCc3ccccc3)ncn2)c1",
"COCC(=O)N1CCC2(CC1)CN(Cc1ccc(C#N)cc1)C2",
"COc1ccc(C(=O)N2CCC3(CCN(Cc4ccccc4OC)CC3)CC2)cc1",
"CC(=O)O[C@@H]1C[C@]2(C)[C@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1... | [
"0ab7d10ee37081bc0965b340df9570374b8f29cfbb9c25b6e8541bc8a9b38ecd",
"f5a9d3b07e871c2e053862bf48e9415ae8868a3117ec1fd0ed0f8aa28cc1ca79",
"a0284b75f8a6b7c1dfbe3a2748a6a8ec661d6c8dcbae8e465a945d25c1abbcd3",
"40920d024c515d3830adbf01c472931aaa1818802abe68109b55ec1a79e4b1af",
"7facc369969495490aca279616cb15fd075... | 1.293333 |
pubchem:914 | CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(CCc3ccccc3)c2n1 | c8e53c0c953d5cde7d1ff52d0e9f3f33fe9d12228c08ff33a235e236bfab7d0e | [
"CC1(C)Cc2c(c(-c3ccccc3Cl)[nH]c(=O)c2C#N)CO1",
"c1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)cc1",
"Oc1c2c(c(O)n1-c1ccc(F)cc1F)[C@H]1[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc3ccco3)[C@H]1CC2",
"CC(C)(C)c1cccc(C=NO)c1O",
"CCOC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1",
"Clc1ccccc1-c1cncnc1NCCc1c[nH]cn1",
"Cc1ccc(S(=O)(=O)OC2CCN(C)... | [
"89a9a8906527fb49ed7feb788c751ef10a8184cbf3ec6562da40f65e43478d64",
"7bbe225e3ec1204ca73bcce88eaf5c4ef142757f86faf0de0a00b91f3896fe61",
"2ba7e7d9eaf04951c25eaa2d4e6e0c8c403aa0e4606d88398062bb7ef51df4d5",
"377ca72015bc79eed50d36348f985cd3e6939c7cfcd19e506aebdcb3962bc954",
"5c194aa1129a808fc0fbd2f527efa7c7864... | 1.293333 |
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