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:849 | Oc1cccc2ccc(/C=C/c3cccs3)nc12 | f3c13b60597a5c77cdcd2e9ac01fed28705f116e6a1a5a1e9e51c3f2287f7fc7 | [
"COc1cc(OC)c(C2CC(=O)N3CN(C)CSC3=C2C#N)cc1OC",
"Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(C)CC4)cnc32)cc1",
"CCOc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1",
"CCCc1cc(C(=O)NC2CCCCC2)no1",
"Cc1cc(Cl)ccc1N=c1ssnc1Cl",
"Oc1ccc(C=Cc2nc(-c3ccccc3O)n(-c3ccccc3)n2)cc1",
"CC1CCc2c(sc3nc(CN4CCOCC4)nc(Sc4ccccc4)c23)C1"
] | [
"35a6b2ec3297d674e92c5e443ad2405f355369fe7d79707d843d2f40958d7414",
"7e029f75e77eeea8b5a19b36251710ba2c5ea960d3bf95c8dd5b25d9451e1917",
"7b12792e14927a7d34d81c3e7f5c89ae283af5e49c7048a842ee3b8dc09e857b",
"9675d11194dc389760c21322f74aecd715e92d371a8a48bc4a76007504abf909",
"d981dd253c590e664debc05fc6135eef4c7... | 1 |
pubchem:849 | Oc1cccc2ccc(/C=C/c3cccs3)nc12 | f3c13b60597a5c77cdcd2e9ac01fed28705f116e6a1a5a1e9e51c3f2287f7fc7 | [
"Cc1ccc(-c2nc(N)sc2-c2ccccc2)cc1C",
"S=C(NCc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2",
"CC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O",
"c1ccc2c(c1)nnn1c3ccccc3nc21",
"ON=Cc1ccc(OCc2ccccc2)c(Br)c1",
"CC(=O)N1N=C(c2ccc(Cl)cc2)OC1(C)C",
"COc1ccccc1N1CCN(C(CNC(=O)c2ccco2)c2cccnc2)CC1"
] | [
"cad3065436306e2a86130c37b0e6d41e0826e187d0c84aed734c681241b29e75",
"6f913ab24558fae61a8378917e49c1977d937d8f977a2cd601701fa426697bc2",
"4c9a61aab906d54240c7dde9ec983dc771b46adfaf6a1d24be2f187601054445",
"a3ce21a04848eae610f26feb063f04bfdfcf4146d1caa2558894eef0cbc6f307",
"12e65421fc34d6a9d04ed0160ffa26f5c85... | 1 |
pubchem:849 | O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Cl)s1 | b1247d02e193f2656260ba1396165ac91336063803e8c7b954f745d53584693c | [
"Cc1ccc(-c2nc(N)sc2-c2ccccc2)cc1C",
"S=C(NCc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2",
"CC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O",
"c1ccc2c(c1)nnn1c3ccccc3nc21",
"ON=Cc1ccc(OCc2ccccc2)c(Br)c1",
"CC(=O)N1N=C(c2ccc(Cl)cc2)OC1(C)C",
"COc1ccccc1N1CCN(C(CNC(=O)c2ccco2)c2cccnc2)CC1"
] | [
"cad3065436306e2a86130c37b0e6d41e0826e187d0c84aed734c681241b29e75",
"6f913ab24558fae61a8378917e49c1977d937d8f977a2cd601701fa426697bc2",
"4c9a61aab906d54240c7dde9ec983dc771b46adfaf6a1d24be2f187601054445",
"a3ce21a04848eae610f26feb063f04bfdfcf4146d1caa2558894eef0cbc6f307",
"12e65421fc34d6a9d04ed0160ffa26f5c85... | 1 |
pubchem:849 | O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Cl)s1 | b1247d02e193f2656260ba1396165ac91336063803e8c7b954f745d53584693c | [
"O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1",
"Oc1c(Br)cc(Br)cc1C=Nc1ccc2c(c1)OCO2",
"C=C(C)COc1ccc(-c2[nH]ncc2Oc2ccccc2OC)c(O)c1",
"O=C(O)CCn1cc(/C=C/C(=O)c2ccc(Cl)cc2)c(-c2ccc(Br)cc2)n1",
"O=C(CC(=O)c1ccccc1O)c1ccc(F)cc1",
"CCc1cccc(CC)c1NC(=S)NCc1ccc2[nH]c(C)cc2c1",
"COc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)ccc1O"
] | [
"f6a64d51a6172ca6fdb8e68d723aca26fe6d74844b25f2071afdab5b4e08b4ce",
"1e883a790342cdde79cf0954c58afaf2cce40777e71778b538be54275dee43ab",
"b972bd4ded782f8cdc346ab94c2d86e1d9dc185cb8239bb517eb2da1ed891649",
"38fc3fcb4ea5105c31c1cf0b88ff9deb402a7d4b4e25b04e6645a40edb6bdb34",
"213b90cc89ca3830727df33473fee246a4e... | 1 |
pubchem:849 | CCCCCCC(=NO)c1ccccn1 | 1975bcb560baabf35255c4bd52db92597dba77a3ddcecf7a1bb0c821603b1947 | [
"O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1",
"Oc1c(Br)cc(Br)cc1C=Nc1ccc2c(c1)OCO2",
"C=C(C)COc1ccc(-c2[nH]ncc2Oc2ccccc2OC)c(O)c1",
"O=C(O)CCn1cc(/C=C/C(=O)c2ccc(Cl)cc2)c(-c2ccc(Br)cc2)n1",
"O=C(CC(=O)c1ccccc1O)c1ccc(F)cc1",
"CCc1cccc(CC)c1NC(=S)NCc1ccc2[nH]c(C)cc2c1",
"COc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)ccc1O"
] | [
"f6a64d51a6172ca6fdb8e68d723aca26fe6d74844b25f2071afdab5b4e08b4ce",
"1e883a790342cdde79cf0954c58afaf2cce40777e71778b538be54275dee43ab",
"b972bd4ded782f8cdc346ab94c2d86e1d9dc185cb8239bb517eb2da1ed891649",
"38fc3fcb4ea5105c31c1cf0b88ff9deb402a7d4b4e25b04e6645a40edb6bdb34",
"213b90cc89ca3830727df33473fee246a4e... | 1 |
pubchem:849 | CCCCCCC(=NO)c1ccccn1 | 1975bcb560baabf35255c4bd52db92597dba77a3ddcecf7a1bb0c821603b1947 | [
"CCn1ncc(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)c1C",
"CSC1=NSC2=NC(=O)/C(=C\\c3coc4ccccc4c3=O)C(=N)N12",
"CNc1nnc(-c2cc3cc(Cl)ccc3oc2=O)s1",
"COCC(C)OC(=O)/C(C#N)=C\\c1coc2ccc(C)cc2c1=O",
"CCN1C(C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O",
"CCOc1cc(C2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)ccc1O",
"O=C(CSCc1ccco1)... | [
"c5e585e6523854ccf6773dea9e5f2c2f254f23653667b4bda892fe7d84f8692c",
"07ff87eb455292561173a61078fda1817b6027d3e36184458251142a9c47d0b4",
"bf48d3b5a3e8f71d90e9ace518c94b5c5edf1c0851941ccf049226fd16a3bc8b",
"8bd69d029d4f5c86d93255b2e8542e7462da9560444302b0a56287e46ef17e90",
"02df1dba4bef693200202d9b83a59843789... | 1 |
pubchem:849 | NNC(=O)c1cccc(COc2ccc(Br)cc2)c1 | 478013e0d796f1a200fb75b7bdd1674bec9c27bd41711ed2aa81b603648a7e19 | [
"CCn1ncc(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)c1C",
"CSC1=NSC2=NC(=O)/C(=C\\c3coc4ccccc4c3=O)C(=N)N12",
"CNc1nnc(-c2cc3cc(Cl)ccc3oc2=O)s1",
"COCC(C)OC(=O)/C(C#N)=C\\c1coc2ccc(C)cc2c1=O",
"CCN1C(C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O",
"CCOc1cc(C2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)ccc1O",
"O=C(CSCc1ccco1)... | [
"c5e585e6523854ccf6773dea9e5f2c2f254f23653667b4bda892fe7d84f8692c",
"07ff87eb455292561173a61078fda1817b6027d3e36184458251142a9c47d0b4",
"bf48d3b5a3e8f71d90e9ace518c94b5c5edf1c0851941ccf049226fd16a3bc8b",
"8bd69d029d4f5c86d93255b2e8542e7462da9560444302b0a56287e46ef17e90",
"02df1dba4bef693200202d9b83a59843789... | 1 |
pubchem:849 | NNC(=O)c1cccc(COc2ccc(Br)cc2)c1 | 478013e0d796f1a200fb75b7bdd1674bec9c27bd41711ed2aa81b603648a7e19 | [
"O=[N+]([O-])c1ccc(CN2CCCCCC2)s1",
"COc1ccc(OCc2nnc3n2N=C(c2ccc(OC)cc2)CS3)cc1",
"CCCCS(=O)(=O)/C=C\\C=C/S(=O)(=O)CCCC",
"O=C1C(=C2CCCCC2)SC(=S)N1Cc1ccco1",
"O=C(Nc1cccc(N=Cc2cc(Cl)cc(Br)c2O)c1)c1ccco1",
"CC(NC(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1",
"COc1ccc(Nc2cnn(-c3nc4ccccc4s3)c(=O)c2Cl)c... | [
"7f8aaca2bcc9f13fbafdf7b81e0d61a62dfea7a23fd95f01f385f6287d6e1c54",
"b54a3187214a835e44f0b3ea7865f29b3d34fd111f2af201c36900568cbc56b4",
"ecb6abda317193e09149ad112a7233fe579bc471bd73183d73778ee593dce3a9",
"72b8680f1e0cd18876d815f935a45146c163960cb632104950c3e030d33accbf",
"e07df6b7bf3a5569718ff9bb1c390d2dc5f... | 1 |
pubchem:849 | Cc1cccc(C(=N)NOC(=O)c2ccc(F)cc2)c1 | fe037c7d234a7d1c878524642b08a23c4195d18f64f57f64030512c9a8ea6b50 | [
"O=[N+]([O-])c1ccc(CN2CCCCCC2)s1",
"COc1ccc(OCc2nnc3n2N=C(c2ccc(OC)cc2)CS3)cc1",
"CCCCS(=O)(=O)/C=C\\C=C/S(=O)(=O)CCCC",
"O=C1C(=C2CCCCC2)SC(=S)N1Cc1ccco1",
"O=C(Nc1cccc(N=Cc2cc(Cl)cc(Br)c2O)c1)c1ccco1",
"CC(NC(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1",
"COc1ccc(Nc2cnn(-c3nc4ccccc4s3)c(=O)c2Cl)c... | [
"7f8aaca2bcc9f13fbafdf7b81e0d61a62dfea7a23fd95f01f385f6287d6e1c54",
"b54a3187214a835e44f0b3ea7865f29b3d34fd111f2af201c36900568cbc56b4",
"ecb6abda317193e09149ad112a7233fe579bc471bd73183d73778ee593dce3a9",
"72b8680f1e0cd18876d815f935a45146c163960cb632104950c3e030d33accbf",
"e07df6b7bf3a5569718ff9bb1c390d2dc5f... | 1 |
pubchem:849 | Cc1cccc(C(=N)NOC(=O)c2ccc(F)cc2)c1 | fe037c7d234a7d1c878524642b08a23c4195d18f64f57f64030512c9a8ea6b50 | [
"O=C1NCCCC1C(=O)NN=Cc1cccc(O)c1",
"CC1Cc2ccccc2N1C(=O)CSC1=NCCS1",
"Oc1c(C(Nc2nc3ccccc3s2)c2ccco2)ccc2cccnc12",
"Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccc(O)cc1O",
"CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1",
"O=[N+]([O-])c1ccc(NN=Cc2ccc[nH]2)cc1",
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(... | [
"49d4f438753d4d733d9e42125b4749f9147cc7d56c65fd1a09dac555c97d4851",
"5af4517e54a3a811c62b12b8298527b437afdbeaec0be9b328ae42635b421128",
"46f259798e84ce070f15a45d3f9d4ba56c79588e4942cab12c181a3ffd4a8e33",
"74471480c3d23b8e76890a85a6fab5b94b1ff198383aa54eeb1bb25c6cfcd534",
"4c218e66b8bbd23d2895a09634f0e5facad... | 1 |
pubchem:849 | Clc1ccccc1N/N=C/c1ccc2c(c1)OCO2 | 56251d4c343fc31c1d524c1cdc797a561a0063bcd24d5af95e3de41201b574f4 | [
"O=C1NCCCC1C(=O)NN=Cc1cccc(O)c1",
"CC1Cc2ccccc2N1C(=O)CSC1=NCCS1",
"Oc1c(C(Nc2nc3ccccc3s2)c2ccco2)ccc2cccnc12",
"Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccc(O)cc1O",
"CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1",
"O=[N+]([O-])c1ccc(NN=Cc2ccc[nH]2)cc1",
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(... | [
"49d4f438753d4d733d9e42125b4749f9147cc7d56c65fd1a09dac555c97d4851",
"5af4517e54a3a811c62b12b8298527b437afdbeaec0be9b328ae42635b421128",
"46f259798e84ce070f15a45d3f9d4ba56c79588e4942cab12c181a3ffd4a8e33",
"74471480c3d23b8e76890a85a6fab5b94b1ff198383aa54eeb1bb25c6cfcd534",
"4c218e66b8bbd23d2895a09634f0e5facad... | 1 |
pubchem:849 | Clc1ccccc1N/N=C/c1ccc2c(c1)OCO2 | 56251d4c343fc31c1d524c1cdc797a561a0063bcd24d5af95e3de41201b574f4 | [
"O=C(CSC1=NCCS1)N1CCN(c2ccc(Cl)cc2)CC1",
"Cc1nc(=O)c2cc3ccccc3cc2[nH]1",
"CC(C)Sc1nc(N)nc(-c2cccs2)c1C#N",
"CCOC(=O)C(=NNc1cccc(C(F)(F)F)c1)N(CCOC)CCOC",
"CCCCn1c(N=Cc2c[nH]c3ccccc23)nc2ccccc21",
"CC(Nc1ccc(Br)cn1)c1cc(Cl)ccc1O",
"CCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1"
] | [
"00468600cfbce34143ead920a4afea0ff8bdfead7d341485e9c91faef6b146bd",
"1b3175cf98e35425a3bb3c88e3e5894f6a45c796e39b4797bc87094e0465f251",
"5bcc5bd31972b40ae84224093feb9bb4701c410a801e42b9327c1991a9d02f9d",
"165b4e437afd2b4ec26d71bd0665852b168217ff1141bf4d2889349c221feb97",
"2401cfb8373e03134900d65e13d01a19cf4... | 1 |
pubchem:849 | CNC(=O)c1cc2c(ccc3ccccc32)oc1=N | 4eab0ba42c6bf455689b384c601728a4804fbcbfca9a5293e4c540d83648027e | [
"O=C(CSC1=NCCS1)N1CCN(c2ccc(Cl)cc2)CC1",
"Cc1nc(=O)c2cc3ccccc3cc2[nH]1",
"CC(C)Sc1nc(N)nc(-c2cccs2)c1C#N",
"CCOC(=O)C(=NNc1cccc(C(F)(F)F)c1)N(CCOC)CCOC",
"CCCCn1c(N=Cc2c[nH]c3ccccc23)nc2ccccc21",
"CC(Nc1ccc(Br)cn1)c1cc(Cl)ccc1O",
"CCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1"
] | [
"00468600cfbce34143ead920a4afea0ff8bdfead7d341485e9c91faef6b146bd",
"1b3175cf98e35425a3bb3c88e3e5894f6a45c796e39b4797bc87094e0465f251",
"5bcc5bd31972b40ae84224093feb9bb4701c410a801e42b9327c1991a9d02f9d",
"165b4e437afd2b4ec26d71bd0665852b168217ff1141bf4d2889349c221feb97",
"2401cfb8373e03134900d65e13d01a19cf4... | 1 |
pubchem:849 | CNC(=O)c1cc2c(ccc3ccccc32)oc1=N | 4eab0ba42c6bf455689b384c601728a4804fbcbfca9a5293e4c540d83648027e | [
"Cc1ccc(-c2[nH]nc(N)c2N=Nc2ccccc2C)cc1",
"O=C(O)CCSc1nnc(-c2ccccc2)n1-c1ccccc1",
"COc1ccc(OC)c(CCNC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c1",
"CCc1c(O)[nH]c(SCC(=O)Nc2ccccc2)nc1=O",
"Cc1cc(C)nc(NN=CC2=C(N3CCOCC3)C(=Cc3ccc(Cl)cc3)CC2)n1",
"CN1C(=O)C(O)(CC(=O)c2ccccc2O)c2cc(Br)ccc21",
"CC(C)N=c1scc(-c2cccs2)n1N=Cc1c... | [
"046ab6a7d5c3beea0c847c4a2a103a41fe1d5f2b465f5ba4c75d412ed108954f",
"ec04b7b63f01f7c131f014bd640eecb8bd22faafe98804022b2f4e49aed2ce05",
"3e9fd95ab04f8723744dd7205406c03a2894ed43cc1c45bc4d06ab1f54639e24",
"253db5833cffde80b1e50e77ee1a152f56b3e54315a0aa0e21028ac23439a4ae",
"b81ccb00550c8de5a42d5fe4705a2398233... | 1 |
pubchem:849 | CCc1cccc2c(C(=O)COC(=O)c3ccc([N+](=O)[O-])s3)c[nH]c12 | 07151fe35964c98d477f569baa720acf388540890ce8028f1f06f63948aeba69 | [
"Cc1ccc(-c2[nH]nc(N)c2N=Nc2ccccc2C)cc1",
"O=C(O)CCSc1nnc(-c2ccccc2)n1-c1ccccc1",
"COc1ccc(OC)c(CCNC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c1",
"CCc1c(O)[nH]c(SCC(=O)Nc2ccccc2)nc1=O",
"Cc1cc(C)nc(NN=CC2=C(N3CCOCC3)C(=Cc3ccc(Cl)cc3)CC2)n1",
"CN1C(=O)C(O)(CC(=O)c2ccccc2O)c2cc(Br)ccc21",
"CC(C)N=c1scc(-c2cccs2)n1N=Cc1c... | [
"046ab6a7d5c3beea0c847c4a2a103a41fe1d5f2b465f5ba4c75d412ed108954f",
"ec04b7b63f01f7c131f014bd640eecb8bd22faafe98804022b2f4e49aed2ce05",
"3e9fd95ab04f8723744dd7205406c03a2894ed43cc1c45bc4d06ab1f54639e24",
"253db5833cffde80b1e50e77ee1a152f56b3e54315a0aa0e21028ac23439a4ae",
"b81ccb00550c8de5a42d5fe4705a2398233... | 1 |
pubchem:849 | CCc1cccc2c(C(=O)COC(=O)c3ccc([N+](=O)[O-])s3)c[nH]c12 | 07151fe35964c98d477f569baa720acf388540890ce8028f1f06f63948aeba69 | [
"Clc1ccc(NN=Cc2ccncc2)cc1Cl",
"COc1ccc(-c2[nH]ncc2-c2ccc(Cl)cc2)c(O)c1",
"O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccccc1Cl",
"COc1ccc(C(=O)CC=Nc2ccc(C)cn2)cc1OC",
"COc1ccc(-c2nnc3sc(C(C)N4C(=O)c5ccccc5C4=O)nn23)cc1",
"Nc1nc2sc3c(c2c(=O)s1)CCCC3",
"Cc1ccc(-c2nc3sc(C(N)=O)c(N)c3c3c2CCCC3)cc1"
] | [
"c7873dfb7483bee951333c9f700c606b12ac9a7b12a12a5296a300f8c3f2a198",
"f6f7830abe18e589eb8c0607009643428b1c8f3f47e0abc2a3bd60caf47b812a",
"81467fb919e91ae977ef14cab05e684c7ea8bd01a78ae06b3f800237fec6bd36",
"07ac04008f2ed689eb804df864f66ee72642bc021b9ab3ad32a80efab33bacf7",
"0f0972dc7d0ec2c14bf82be709fef211817... | 1 |
pubchem:849 | CCOC(=O)C(=NCCCN(C)C)NNc1ccc(Br)cc1 | 3db1a74726636066404e2bb6f2d24af7d047f7b0aeafa02c2fded49deb19a1e1 | [
"Clc1ccc(NN=Cc2ccncc2)cc1Cl",
"COc1ccc(-c2[nH]ncc2-c2ccc(Cl)cc2)c(O)c1",
"O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccccc1Cl",
"COc1ccc(C(=O)CC=Nc2ccc(C)cn2)cc1OC",
"COc1ccc(-c2nnc3sc(C(C)N4C(=O)c5ccccc5C4=O)nn23)cc1",
"Nc1nc2sc3c(c2c(=O)s1)CCCC3",
"Cc1ccc(-c2nc3sc(C(N)=O)c(N)c3c3c2CCCC3)cc1"
] | [
"c7873dfb7483bee951333c9f700c606b12ac9a7b12a12a5296a300f8c3f2a198",
"f6f7830abe18e589eb8c0607009643428b1c8f3f47e0abc2a3bd60caf47b812a",
"81467fb919e91ae977ef14cab05e684c7ea8bd01a78ae06b3f800237fec6bd36",
"07ac04008f2ed689eb804df864f66ee72642bc021b9ab3ad32a80efab33bacf7",
"0f0972dc7d0ec2c14bf82be709fef211817... | 1 |
pubchem:849 | CCOC(=O)C(=NCCCN(C)C)NNc1ccc(Br)cc1 | 3db1a74726636066404e2bb6f2d24af7d047f7b0aeafa02c2fded49deb19a1e1 | [
"NC(=O)c1sc2nc(-c3ccco3)ccc2c1N",
"COC(=O)CSC1=NS(=O)(=O)c2ccccc21",
"Oc1ccc(N=Nc2cccc(Cl)c2)cc1C=Nc1ccc(N2CCOCC2)cc1",
"Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1-c1ccc(Br)cc1",
"Cc1ccc(-c2nnc3ccc(SC(C)C(=O)O)nn23)cc1",
"O=C(Oc1csc(=S)n1C(=O)c1ccccc1)c1ccccc1",
"Cc1ccc(N2NC(C)(c3cccs3)NC2=S)cc1"
] | [
"17c67f842208fa580917456dd42683bbee3e36b444267537a340b0c5b2b3403b",
"bad4cecbd8c7cfb905c170a921095cf0d0d48a00f1e5a718db05154b6de9730f",
"233ded2838ef0953df45050c8952dea636419075d8a51dfefd21ee19e68766b8",
"61a363f2ed5832153e6ad42a2fc7ab009fefad1fb1855ae40633d8c6bec45f04",
"555d19ce0e66bf4fba51c07b481f1497401... | 1 |
pubchem:849 | Cc1[nH]n(-c2ccccc2)c(=O)c1C=NNc1nncc(-c2ccccc2)n1 | 8987a92534f023c26ac163efb5a1a0c74c9311d9a0cfdd93a852b6dfa541bab7 | [
"NC(=O)c1sc2nc(-c3ccco3)ccc2c1N",
"COC(=O)CSC1=NS(=O)(=O)c2ccccc21",
"Oc1ccc(N=Nc2cccc(Cl)c2)cc1C=Nc1ccc(N2CCOCC2)cc1",
"Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1-c1ccc(Br)cc1",
"Cc1ccc(-c2nnc3ccc(SC(C)C(=O)O)nn23)cc1",
"O=C(Oc1csc(=S)n1C(=O)c1ccccc1)c1ccccc1",
"Cc1ccc(N2NC(C)(c3cccs3)NC2=S)cc1"
] | [
"17c67f842208fa580917456dd42683bbee3e36b444267537a340b0c5b2b3403b",
"bad4cecbd8c7cfb905c170a921095cf0d0d48a00f1e5a718db05154b6de9730f",
"233ded2838ef0953df45050c8952dea636419075d8a51dfefd21ee19e68766b8",
"61a363f2ed5832153e6ad42a2fc7ab009fefad1fb1855ae40633d8c6bec45f04",
"555d19ce0e66bf4fba51c07b481f1497401... | 1 |
pubchem:849 | Cc1[nH]n(-c2ccccc2)c(=O)c1C=NNc1nncc(-c2ccccc2)n1 | 8987a92534f023c26ac163efb5a1a0c74c9311d9a0cfdd93a852b6dfa541bab7 | [
"CCOC(=O)N1CCN(C(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)CC1",
"CC(=O)NC(=S)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O",
"COc1ccccc1C(=O)NNC(=S)NC(=O)c1ccco1",
"O=c1oc2ccccc2cc1-c1cn2cccnc2n1",
"O=C1NC(c2ccccn2)Nc2sc3c(c21)CCC3",
"CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OCC)cc2O)cc1",
"Cc1ccc(C(=O)O/N=C/c2c(N3CCOCC3)n(C)c3ccccc23)c... | [
"d5a034a24b3a4c6fc2710ff6ec563a78bd16dadd5324f4f58725e35c50e28d31",
"2fcce9d8dc710c1461ca22cc752bb19f22488d9188842d5883922fd5de844854",
"a9bc840f8da4964eb2e8384c4168fee7ebb5d41f2f973df13306b1aa2cc65094",
"b5aaa51dc0c2a5babc7eb1f5abf532d415106f658d436ca372f8d5607edc58ee",
"f55cc38d533d1beb55c981ec85c1da7b857... | 1 |
pubchem:849 | Cc1ccccc1C(=O)NNC(=S)NC(=O)COc1ccccc1 | 574d820c78aa2bcc9afb647ef8b9d6acc55979bef22371c294bc20f91898fe4a | [
"CCOC(=O)N1CCN(C(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)CC1",
"CC(=O)NC(=S)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O",
"COc1ccccc1C(=O)NNC(=S)NC(=O)c1ccco1",
"O=c1oc2ccccc2cc1-c1cn2cccnc2n1",
"O=C1NC(c2ccccn2)Nc2sc3c(c21)CCC3",
"CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OCC)cc2O)cc1",
"Cc1ccc(C(=O)O/N=C/c2c(N3CCOCC3)n(C)c3ccccc23)c... | [
"d5a034a24b3a4c6fc2710ff6ec563a78bd16dadd5324f4f58725e35c50e28d31",
"2fcce9d8dc710c1461ca22cc752bb19f22488d9188842d5883922fd5de844854",
"a9bc840f8da4964eb2e8384c4168fee7ebb5d41f2f973df13306b1aa2cc65094",
"b5aaa51dc0c2a5babc7eb1f5abf532d415106f658d436ca372f8d5607edc58ee",
"f55cc38d533d1beb55c981ec85c1da7b857... | 1 |
pubchem:849 | Cc1ccccc1C(=O)NNC(=S)NC(=O)COc1ccccc1 | 574d820c78aa2bcc9afb647ef8b9d6acc55979bef22371c294bc20f91898fe4a | [
"Cc1cccc(-c2nnc3sc(-c4ccccc4C)nn23)c1",
"OC(CNCC1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21",
"COc1ccc(/C(C)=N/NC(=O)c2ccc(CSc3cccc4cccnc34)cc2)cc1OC",
"CC1=NOC(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1",
"CC(C)(C)c1cc(NCCCn2ccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1",
"CC1=NOC(=O)/C1=C\\c1ccc(-c2ccc(Cl)cc2Cl)o1",
"N#CC(c1cccc(Cl)c1... | [
"4e6d5e0605b51cae4d595defc2bd37d39714655a9a55f9f0c4b47bb0780e000a",
"eab38007e8aba5b48b6f9a679d89f5a92e26b71692129e373a114c6bb2298e43",
"2bddfff097a477fd67d97ca273ae40efc21b28591060f9e4867a932c705f0a03",
"6b72546d11e2c30f2d69ba0ec344e1dc17002190fe28da67adbd2878c20f61d6",
"3c2b974ff95608dcf13c7d24203bfe2d175... | 1 |
pubchem:849 | S=C1SCN(Cc2ccccn2)CN1Cc1ccco1 | ec12fb0abd6993aa7306b83765c5fc7c6db1a3b47414346dc5a9114a33a0f964 | [
"Cc1cccc(-c2nnc3sc(-c4ccccc4C)nn23)c1",
"OC(CNCC1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21",
"COc1ccc(/C(C)=N/NC(=O)c2ccc(CSc3cccc4cccnc34)cc2)cc1OC",
"CC1=NOC(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1",
"CC(C)(C)c1cc(NCCCn2ccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1",
"CC1=NOC(=O)/C1=C\\c1ccc(-c2ccc(Cl)cc2Cl)o1",
"N#CC(c1cccc(Cl)c1... | [
"4e6d5e0605b51cae4d595defc2bd37d39714655a9a55f9f0c4b47bb0780e000a",
"eab38007e8aba5b48b6f9a679d89f5a92e26b71692129e373a114c6bb2298e43",
"2bddfff097a477fd67d97ca273ae40efc21b28591060f9e4867a932c705f0a03",
"6b72546d11e2c30f2d69ba0ec344e1dc17002190fe28da67adbd2878c20f61d6",
"3c2b974ff95608dcf13c7d24203bfe2d175... | 1 |
pubchem:849 | S=C1SCN(Cc2ccccn2)CN1Cc1ccco1 | ec12fb0abd6993aa7306b83765c5fc7c6db1a3b47414346dc5a9114a33a0f964 | [
"O=C(COc1ccc(Cl)cc1)Nc1cc(=O)n(-c2ccccc2)[nH]1",
"CCOC(=O)CSc1nnc(CSc2nc(N)c3c(C)c(C)sc3n2)n1-c1ccccc1",
"Cn1c(=O)c2nc(-c3ccccc3)oc2c2ccccc21",
"O=C(Cc1ccccc1)NCCc1cn2ccsc2n1",
"CC1=C(C)Cc2c(c(O)n(-c3cccc4ccccc34)c2O)C1",
"N=C(N)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1",
"Oc1cc(N2CCN(c3nc4ccccc4s3)CC2)c(O)n1Cc1... | [
"180b8a276a5b725658e068c4b5f9d43d330a590a58507e05d623c696eabd4692",
"01b25473cda4aa3c113b5b10cddc5d784b6404628c4b5ddb21ef649ab757dcb1",
"f53648d6ff5e9972d8d5405db175d5cbf502a2588cc9c119432b0c0f32867c8f",
"9476840f731919f908872df00c0ec4816eb4bae4a77daeea085e3e632ba1f5f2",
"caacc424ffb16d6322ace30f29f2cdaaef6... | 1 |
pubchem:849 | Cc1cc(=O)c(C=NNc2cccc(Cl)c2)c(O)o1 | 2e938a640168041c00ac8af2c0b8188643dfd9c8beb7317d6d6a21fc10cfd43b | [
"O=C(COc1ccc(Cl)cc1)Nc1cc(=O)n(-c2ccccc2)[nH]1",
"CCOC(=O)CSc1nnc(CSc2nc(N)c3c(C)c(C)sc3n2)n1-c1ccccc1",
"Cn1c(=O)c2nc(-c3ccccc3)oc2c2ccccc21",
"O=C(Cc1ccccc1)NCCc1cn2ccsc2n1",
"CC1=C(C)Cc2c(c(O)n(-c3cccc4ccccc34)c2O)C1",
"N=C(N)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1",
"Oc1cc(N2CCN(c3nc4ccccc4s3)CC2)c(O)n1Cc1... | [
"180b8a276a5b725658e068c4b5f9d43d330a590a58507e05d623c696eabd4692",
"01b25473cda4aa3c113b5b10cddc5d784b6404628c4b5ddb21ef649ab757dcb1",
"f53648d6ff5e9972d8d5405db175d5cbf502a2588cc9c119432b0c0f32867c8f",
"9476840f731919f908872df00c0ec4816eb4bae4a77daeea085e3e632ba1f5f2",
"caacc424ffb16d6322ace30f29f2cdaaef6... | 1 |
pubchem:849 | Cc1cc(=O)c(C=NNc2cccc(Cl)c2)c(O)o1 | 2e938a640168041c00ac8af2c0b8188643dfd9c8beb7317d6d6a21fc10cfd43b | [
"Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1",
"COc1cccc(C=Nn2c(O)csc2=S)c1O",
"COc1ccc(CCNC(=O)c2cnn3c(C(F)F)cc(C)nc23)cc1OC",
"O=C(OCn1ncc(Cl)c(Cl)c1=O)c1cccc(C(F)(F)F)c1",
"Cc1c(C=O)c2ccccn2c1C(=O)c1ccncc1",
"Cc1cccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)c1",
"c1ccc(N(c2ccccc2)c2nc(-n3ccn... | [
"7abd6eac7c4815be9199a96cda1275d9203d3117c44656585741803d49c1b7a0",
"3a72f23ab0535c2ba7725d06837c9d4126683f5ac5fbaad890b6778d2c476cb0",
"cf746c1a47335a0dc36a901b18cc7b24daaea680c30dc8ed2fbe81901b347d21",
"2a233304532dbaf1b7984cc4064844d060a681b4ec17ed7783b67ba2f9b550c3",
"3178d9243acb816f637ea72a3fa4405f8e1... | 1 |
pubchem:849 | Clc1ccc2[nH]c3c(c2c1)CCc1c[nH]nc1-3 | a2803a478824e50ac192fcb9cae0b2b17cdd9a6c5469a3f0847a04ddff866db5 | [
"Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1",
"COc1cccc(C=Nn2c(O)csc2=S)c1O",
"COc1ccc(CCNC(=O)c2cnn3c(C(F)F)cc(C)nc23)cc1OC",
"O=C(OCn1ncc(Cl)c(Cl)c1=O)c1cccc(C(F)(F)F)c1",
"Cc1c(C=O)c2ccccn2c1C(=O)c1ccncc1",
"Cc1cccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)c1",
"c1ccc(N(c2ccccc2)c2nc(-n3ccn... | [
"7abd6eac7c4815be9199a96cda1275d9203d3117c44656585741803d49c1b7a0",
"3a72f23ab0535c2ba7725d06837c9d4126683f5ac5fbaad890b6778d2c476cb0",
"cf746c1a47335a0dc36a901b18cc7b24daaea680c30dc8ed2fbe81901b347d21",
"2a233304532dbaf1b7984cc4064844d060a681b4ec17ed7783b67ba2f9b550c3",
"3178d9243acb816f637ea72a3fa4405f8e1... | 1 |
pubchem:849 | Clc1ccc2[nH]c3c(c2c1)CCc1c[nH]nc1-3 | a2803a478824e50ac192fcb9cae0b2b17cdd9a6c5469a3f0847a04ddff866db5 | [
"CCc1ccc(S(=O)(=O)NCCc2cn3ccsc3n2)s1",
"Cc1ccc(COc2ccc(Br)cc2C=NO)cc1",
"Cc1nc(Cl)c2oc3ccccc3c2n1",
"Cc1ccc(CNC(=O)C[S+]([O-])Cc2nc(-c3cccs3)oc2C)cc1",
"CC(=O)Oc1ccc(-n2c(O)c3c(c2O)C2(C)C=CC3(C)O2)cc1",
"Cc1c(C(=O)O)cccc1-c1ccc(/C=N/Nc2ccc(Br)cc2)o1",
"O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2cc[nH]n2)s1"
] | [
"2e3da39d4ec9e7ac5c433967243f9397401c7a5153cf8b7cd7dc83049fc7f23a",
"58512a7cffd496aead58fa489ffe308fe6ac9839e2065dda1be34475229cd3a3",
"138693859be7dbece27c8456961840120d9d1c3e51b71cea5c7e9fd1306d3cef",
"cf2cd0fcde84aea0849a7e9befe368677744481ac5325a36114bc8ed61662c2b",
"f63e5b0edc2e7c234364a4d1716910b7506... | 1 |
pubchem:849 | O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1O | 35cf28b9a12293b5693477fdff0280640c613f2463fd522f1069448cbc329acd | [
"CCc1ccc(S(=O)(=O)NCCc2cn3ccsc3n2)s1",
"Cc1ccc(COc2ccc(Br)cc2C=NO)cc1",
"Cc1nc(Cl)c2oc3ccccc3c2n1",
"Cc1ccc(CNC(=O)C[S+]([O-])Cc2nc(-c3cccs3)oc2C)cc1",
"CC(=O)Oc1ccc(-n2c(O)c3c(c2O)C2(C)C=CC3(C)O2)cc1",
"Cc1c(C(=O)O)cccc1-c1ccc(/C=N/Nc2ccc(Br)cc2)o1",
"O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2cc[nH]n2)s1"
] | [
"2e3da39d4ec9e7ac5c433967243f9397401c7a5153cf8b7cd7dc83049fc7f23a",
"58512a7cffd496aead58fa489ffe308fe6ac9839e2065dda1be34475229cd3a3",
"138693859be7dbece27c8456961840120d9d1c3e51b71cea5c7e9fd1306d3cef",
"cf2cd0fcde84aea0849a7e9befe368677744481ac5325a36114bc8ed61662c2b",
"f63e5b0edc2e7c234364a4d1716910b7506... | 1 |
pubchem:849 | O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1O | 35cf28b9a12293b5693477fdff0280640c613f2463fd522f1069448cbc329acd | [
"ON=Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc12",
"CC1CCCC2(C1)NC(=S)c1c(sc3c1CCCC3)N2",
"COc1ccc(Br)cc1C1CC(=O)N2CN(C)CSC2=C1C#N",
"c1cn2cc(-c3ccc4c(c3)OCO4)nc2s1",
"Oc1ccccc1NCC(O)Cn1ccc2ccccc21",
"N=C(NOC(=O)c1ccc(Cl)cc1Cl)c1ccccc1",
"OCc1ccnc2c(O)cccc12"
] | [
"7b199720abbe8fa335e06aeedcc346729f1ec7e187382bf540ea3841c95004d8",
"18959c504fb7ef6560eb66e0fb5c2cdae06b323fee19accd64fcdcd47dde143d",
"54b0db7d0bf6efbd9507affeee2259c8d61c8afc4afe5afe8c6b2c882f628c4e",
"9eff3913e75e1216656907b85190764f40e8968df0daec2d613470670ff9116d",
"6baac706cfc22b31b4ae945d28b3aa6b86e... | 1 |
pubchem:849 | CCOc1ccc(-c2[nH]ncc2Oc2cccc(OC)c2)c(O)c1 | 0543a882f9b8edaf3e00c97b8ae5b7286e3799f04c7ac9874ad5fbcbe57ffa64 | [
"ON=Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc12",
"CC1CCCC2(C1)NC(=S)c1c(sc3c1CCCC3)N2",
"COc1ccc(Br)cc1C1CC(=O)N2CN(C)CSC2=C1C#N",
"c1cn2cc(-c3ccc4c(c3)OCO4)nc2s1",
"Oc1ccccc1NCC(O)Cn1ccc2ccccc21",
"N=C(NOC(=O)c1ccc(Cl)cc1Cl)c1ccccc1",
"OCc1ccnc2c(O)cccc12"
] | [
"7b199720abbe8fa335e06aeedcc346729f1ec7e187382bf540ea3841c95004d8",
"18959c504fb7ef6560eb66e0fb5c2cdae06b323fee19accd64fcdcd47dde143d",
"54b0db7d0bf6efbd9507affeee2259c8d61c8afc4afe5afe8c6b2c882f628c4e",
"9eff3913e75e1216656907b85190764f40e8968df0daec2d613470670ff9116d",
"6baac706cfc22b31b4ae945d28b3aa6b86e... | 1 |
pubchem:849 | CCOc1ccc(-c2[nH]ncc2Oc2cccc(OC)c2)c(O)c1 | 0543a882f9b8edaf3e00c97b8ae5b7286e3799f04c7ac9874ad5fbcbe57ffa64 | [
"CN(c1ccc(O)cc1)c1nc(-c2ccccc2)cs1",
"COc1cc(C=NN(C)c2ccccc2)cc(Cl)c1O",
"Cc1oc(-c2cccs2)nc1C[S+]([O-])CC(=O)NC1CCCCCC1",
"c1ccc(-c2ccc(OCCCn3cncn3)cc2)cc1",
"Cc1ccc(NN=C(C#N)C(N)=S)c(C)c1",
"Cc1ccc(O)c(C(=O)CC(=O)c2cccc(F)c2)c1",
"O=c1oc2ccccc2c(N2CCCC2)c1CN1CCCC1"
] | [
"d771dc427d3d6f2516feb53af7c9e1b88454403706c566f4ffa7436f6232707f",
"25048983012387539be0423520cfa0208c36e81dd4c2f5c9e95aa69d7e38cfd9",
"520706585469df6c1b6e33b8bd8abbc91ba84341f0a03e212387d6628cc65b68",
"e092decad23415533dcc122e4e308119df75ee9b798b711c01ce59e9b5cc1719",
"89b06eab66009f18893a3b89214b05de11c... | 1 |
pubchem:849 | CCCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccco2)cc1 | b990986294e41496e78ecc546e8611086b6ff482848492100c7bd8aa11f80652 | [
"CN(c1ccc(O)cc1)c1nc(-c2ccccc2)cs1",
"COc1cc(C=NN(C)c2ccccc2)cc(Cl)c1O",
"Cc1oc(-c2cccs2)nc1C[S+]([O-])CC(=O)NC1CCCCCC1",
"c1ccc(-c2ccc(OCCCn3cncn3)cc2)cc1",
"Cc1ccc(NN=C(C#N)C(N)=S)c(C)c1",
"Cc1ccc(O)c(C(=O)CC(=O)c2cccc(F)c2)c1",
"O=c1oc2ccccc2c(N2CCCC2)c1CN1CCCC1"
] | [
"d771dc427d3d6f2516feb53af7c9e1b88454403706c566f4ffa7436f6232707f",
"25048983012387539be0423520cfa0208c36e81dd4c2f5c9e95aa69d7e38cfd9",
"520706585469df6c1b6e33b8bd8abbc91ba84341f0a03e212387d6628cc65b68",
"e092decad23415533dcc122e4e308119df75ee9b798b711c01ce59e9b5cc1719",
"89b06eab66009f18893a3b89214b05de11c... | 1 |
pubchem:849 | CCCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccco2)cc1 | b990986294e41496e78ecc546e8611086b6ff482848492100c7bd8aa11f80652 | [
"COc1ccc2nc(NC(=S)N(C)C)sc2c1",
"COC(=O)Cn1c2ccccc2c2nc(C)sc21",
"C=CCn1c(C)cc(C(=O)CSc2nnc(NCc3ccccc3)s2)c1C",
"COc1ccc(-c2cc(-c3ccccc3O)[nH]n2)cc1",
"Cc1ccc(C(=O)CSC2=NC(=N)C(C#N)C3(CCCCC3)C2C(N)=O)cc1",
"O=C1c2ccccc2C(=O)N1Cc1ccco1",
"Cc1csc(NC(=O)Cc2coc3cc(C)c(C(C)C)cc23)n1"
] | [
"d51526c4a0efbb8866c66779a7bc12b0efde5aa988fdf4ca8688da44ffc9eea6",
"c8f91816fa6fd45a91b2bceb83981e22f1169fe3921060d0ffe0dd7a6faaa0f5",
"dcc81424162e3a3aab135cc0cd720182a549098a8993c5986d5ccf02f0b20ad4",
"be7db007e252ff65c3c63b57289587b0542737df35579b5e7c40449065a76a71",
"5e8c2ee76d4e6795dde11e2369fd207665b... | 1 |
pubchem:849 | COc1ccc(NCc2nc3ccccc3n2CCOc2ccc(C)cc2)cc1 | fee52a814377559b951d79d96913d89cfd942fb04313d6492ed355542900f791 | [
"COc1ccc2nc(NC(=S)N(C)C)sc2c1",
"COC(=O)Cn1c2ccccc2c2nc(C)sc21",
"C=CCn1c(C)cc(C(=O)CSc2nnc(NCc3ccccc3)s2)c1C",
"COc1ccc(-c2cc(-c3ccccc3O)[nH]n2)cc1",
"Cc1ccc(C(=O)CSC2=NC(=N)C(C#N)C3(CCCCC3)C2C(N)=O)cc1",
"O=C1c2ccccc2C(=O)N1Cc1ccco1",
"Cc1csc(NC(=O)Cc2coc3cc(C)c(C(C)C)cc23)n1"
] | [
"d51526c4a0efbb8866c66779a7bc12b0efde5aa988fdf4ca8688da44ffc9eea6",
"c8f91816fa6fd45a91b2bceb83981e22f1169fe3921060d0ffe0dd7a6faaa0f5",
"dcc81424162e3a3aab135cc0cd720182a549098a8993c5986d5ccf02f0b20ad4",
"be7db007e252ff65c3c63b57289587b0542737df35579b5e7c40449065a76a71",
"5e8c2ee76d4e6795dde11e2369fd207665b... | 1 |
pubchem:849 | COc1ccc(NCc2nc3ccccc3n2CCOc2ccc(C)cc2)cc1 | fee52a814377559b951d79d96913d89cfd942fb04313d6492ed355542900f791 | [
"O=S(=O)(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccc(F)cc1",
"Clc1ccc(CCNc2nc3ccccc3s2)cc1",
"COc1cc(CNCCN2CCOCC2)ccc1OCc1cccc(Cl)c1",
"Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1",
"CN1CCN(CC(=O)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCCC42)CC1",
"CCSc1nc2ccccc2n1S(=O)(=O)c1ccccc1",
"Cc1nnc(NC(=O)CSc2nnc(Cc3c... | [
"9eca74a5aa57586f4c6c1d448351bb29b45d932f3da117ee6f25a43a914fb8e8",
"f039722593a197406ce26666a9411edd34fb9a8c620f58b4e9221f8175fedd84",
"eb8738114c760b952bb94a0cb4bc86320fa55fc1e54b521349c8e715ae17282f",
"c5fd5f66f2adce0db6af57ba489ba12a38582ac77524c216d2fdd14918430fef",
"3b6acb8e51c6b8139590ee0328e2695e0d4... | 1 |
pubchem:849 | CC1CCCC2(C1)NC(=S)N(c1ccccc1)N2 | 851da77a48ec2d63f35eea28b6c27418a454cfd5068b7763e43119f8f9afaedc | [
"O=S(=O)(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccc(F)cc1",
"Clc1ccc(CCNc2nc3ccccc3s2)cc1",
"COc1cc(CNCCN2CCOCC2)ccc1OCc1cccc(Cl)c1",
"Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1",
"CN1CCN(CC(=O)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCCC42)CC1",
"CCSc1nc2ccccc2n1S(=O)(=O)c1ccccc1",
"Cc1nnc(NC(=O)CSc2nnc(Cc3c... | [
"9eca74a5aa57586f4c6c1d448351bb29b45d932f3da117ee6f25a43a914fb8e8",
"f039722593a197406ce26666a9411edd34fb9a8c620f58b4e9221f8175fedd84",
"eb8738114c760b952bb94a0cb4bc86320fa55fc1e54b521349c8e715ae17282f",
"c5fd5f66f2adce0db6af57ba489ba12a38582ac77524c216d2fdd14918430fef",
"3b6acb8e51c6b8139590ee0328e2695e0d4... | 1 |
pubchem:849 | CC1CCCC2(C1)NC(=S)N(c1ccccc1)N2 | 851da77a48ec2d63f35eea28b6c27418a454cfd5068b7763e43119f8f9afaedc | [
"O=C(N/N=C1\\CC2CC=CC12)c1ccc(COc2ccccc2)cc1",
"Cc1nc2c(F)c(C(F)(F)F)c(F)c(F)c2[nH]1",
"FC(F)Sc1ccc(Nc2ncnc3[nH]cnc23)cc1",
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1",
"CC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O",
"Brc1ccccc1-c1nnc(CSc2nnc3sc4ccccc4n23)o1",
"C=C(C)COc1ccc(-c2[nH]ncc2-c2ccccc2OC)c(O)c1"
] | [
"dfa238f0f7f370ec6aec67770290c6a6e183caa5fe27aab0fe3c6fcbd6c249e3",
"d04abb727a41eedb6f9acc31c5e9487c96f7a71e498ca854096c956565a5a0ce",
"3dfd2ffdef7fc8eaf2680386bc8fbf20ef21618ae55e6e4bfce5443a1d3a8381",
"b99f60fca90ace32c93baf0bd5f7e2f0daf891256e073d7ac3a4d63ce3d09443",
"436c13d12afcb1b4fc7636a35666e388417... | 1 |
pubchem:849 | OC(CN1CCN(c2ccccn2)CC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 | 97d950a3bea4ed1773861bd8e608cad4fad16b519a200eae56d4ee3b74f7bf9b | [
"O=C(N/N=C1\\CC2CC=CC12)c1ccc(COc2ccccc2)cc1",
"Cc1nc2c(F)c(C(F)(F)F)c(F)c(F)c2[nH]1",
"FC(F)Sc1ccc(Nc2ncnc3[nH]cnc23)cc1",
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1",
"CC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O",
"Brc1ccccc1-c1nnc(CSc2nnc3sc4ccccc4n23)o1",
"C=C(C)COc1ccc(-c2[nH]ncc2-c2ccccc2OC)c(O)c1"
] | [
"dfa238f0f7f370ec6aec67770290c6a6e183caa5fe27aab0fe3c6fcbd6c249e3",
"d04abb727a41eedb6f9acc31c5e9487c96f7a71e498ca854096c956565a5a0ce",
"3dfd2ffdef7fc8eaf2680386bc8fbf20ef21618ae55e6e4bfce5443a1d3a8381",
"b99f60fca90ace32c93baf0bd5f7e2f0daf891256e073d7ac3a4d63ce3d09443",
"436c13d12afcb1b4fc7636a35666e388417... | 1 |
pubchem:849 | OC(CN1CCN(c2ccccn2)CC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 | 97d950a3bea4ed1773861bd8e608cad4fad16b519a200eae56d4ee3b74f7bf9b | [
"N=c1n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1",
"O=C(Nc1nc(-c2ccccn2)cs1)c1ncc(Cl)c(Cl)c1Cl",
"O=[N+]([O-])c1cc(Cc2ccccc2)cc(C=Nc2ccc(N3CCOCC3)cc2)c1O",
"C=CCn1c2ccccc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21",
"OCC12C=CC(O1)c1c2c(O)n(-c2ccccc2-c2ccccc2)c1O",
"O=[N+]([O-])c1ccc(C2Oc3ccccc3C3CC(c4ccccc4)=NN32... | [
"aa8f51eef3937cadd0b6b83b6be0509b5f52d4512dcfa5e3fc884cb2398437a6",
"f231615a3cf04a16f958ec06ecf87769a645454a1a8ab827055d0281a0c9c2af",
"7f31d20c5fbb00e3196f66f1faee232b9e2fc7a679ef054373eb3a9565fbb981",
"01024dc469a95aa44e65afbee06aa3d4dede30729ed1de923ff7574cbb9efab5",
"d8a8361d5993ca0c0a7b9d60c46c620a5d7... | 1 |
pubchem:849 | Cc1cc(N2CCN(c3cccc(C)c3C)CC2)nc(-c2ccccc2)n1 | 53673d5ce6b2369edf0abe70ba4142bc2f312795a88080d581dbce6acd89f39c | [
"N=c1n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1",
"O=C(Nc1nc(-c2ccccn2)cs1)c1ncc(Cl)c(Cl)c1Cl",
"O=[N+]([O-])c1cc(Cc2ccccc2)cc(C=Nc2ccc(N3CCOCC3)cc2)c1O",
"C=CCn1c2ccccc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21",
"OCC12C=CC(O1)c1c2c(O)n(-c2ccccc2-c2ccccc2)c1O",
"O=[N+]([O-])c1ccc(C2Oc3ccccc3C3CC(c4ccccc4)=NN32... | [
"aa8f51eef3937cadd0b6b83b6be0509b5f52d4512dcfa5e3fc884cb2398437a6",
"f231615a3cf04a16f958ec06ecf87769a645454a1a8ab827055d0281a0c9c2af",
"7f31d20c5fbb00e3196f66f1faee232b9e2fc7a679ef054373eb3a9565fbb981",
"01024dc469a95aa44e65afbee06aa3d4dede30729ed1de923ff7574cbb9efab5",
"d8a8361d5993ca0c0a7b9d60c46c620a5d7... | 1 |
pubchem:849 | Cc1cc(N2CCN(c3cccc(C)c3C)CC2)nc(-c2ccccc2)n1 | 53673d5ce6b2369edf0abe70ba4142bc2f312795a88080d581dbce6acd89f39c | [
"c1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)cc1",
"COc1ccc(OC)c(C2CC(=O)N3CN(c4cccc(Cl)c4)CSC3=C2C#N)c1",
"O=C(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1",
"CCOC(=O)c1c(N)sc2c(OC)c(Br)ccc12",
"S=C(NCC1CCCCC1)Nc1ccc(Oc2ccccc2)cc1",
"O=C(c1ccccc1)c1ccc2nc(N3CCCCC3)c3nncn3c2c1",
"Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4... | [
"d2f4a908dfc87327d96b726bcfc9d4a26f3315beb2fd7c76d5078e3a36c09e97",
"e9000d61ed6a41345b32a4d3b7ed403e55c2d058d6c7b9604bfff15a52498b88",
"17523f8bbd22543d9c3b599a810b3da0a8157ff8e96496c821c75828f0fad324",
"df93c05a39a1b5ef3ee5a8738b2dc79b936270d755a4afe07e701ab43a646116",
"e783c14188978dc196c420d029a5e4782ad... | 1 |
pubchem:849 | Cn1c(SCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)nnc1-c1ccc(Cl)cc1 | a9b14f77eecc02f9f80681476f1ab9f10e7ddf66b1f368ce96621cb0f231653c | [
"c1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)cc1",
"COc1ccc(OC)c(C2CC(=O)N3CN(c4cccc(Cl)c4)CSC3=C2C#N)c1",
"O=C(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1",
"CCOC(=O)c1c(N)sc2c(OC)c(Br)ccc12",
"S=C(NCC1CCCCC1)Nc1ccc(Oc2ccccc2)cc1",
"O=C(c1ccccc1)c1ccc2nc(N3CCCCC3)c3nncn3c2c1",
"Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4... | [
"d2f4a908dfc87327d96b726bcfc9d4a26f3315beb2fd7c76d5078e3a36c09e97",
"e9000d61ed6a41345b32a4d3b7ed403e55c2d058d6c7b9604bfff15a52498b88",
"17523f8bbd22543d9c3b599a810b3da0a8157ff8e96496c821c75828f0fad324",
"df93c05a39a1b5ef3ee5a8738b2dc79b936270d755a4afe07e701ab43a646116",
"e783c14188978dc196c420d029a5e4782ad... | 1 |
pubchem:849 | Cn1c(SCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)nnc1-c1ccc(Cl)cc1 | a9b14f77eecc02f9f80681476f1ab9f10e7ddf66b1f368ce96621cb0f231653c | [
"CCCCSc1nc(C)c(C(C)=O)cc1C#N",
"CCCn1c(CNc2ccccc2O)nc2ccccc21",
"CCC(C)NC(=O)C[S+]([O-])Cc1nc(-c2ccccc2C)oc1C",
"O=[N+]([O-])c1cc(C=NO)ccc1Sc1ccccc1",
"CCC(C)N1CC23C=CC(O2)C(C(=O)OC)C3C1=O",
"C=CCN=C1C(=O)c2ccccc2C(=O)C1Cl",
"CCn1c2ccccc2c2cc(Nc3cc(C)nc4ncnn34)ccc21"
] | [
"f2a08f4f50682caacc71d2bf33bac35ab4e89dd33b98e8851538fd31357bc1f4",
"9bd2f1aa77e407e2a4d481b408862ad46a6ab485e41c8f2bcd2f6bd8a2216080",
"69b9de2cacfc94f117292181894a30da12a5ebd264272d34b6d9c891a0333f7e",
"8d5a40505655306102fc3fcd621226451e9b2dc74b969c2253641ded214687d9",
"6b94e0f52bf7ef0d87e6353e2772ee2642f... | 1 |
pubchem:849 | CCOC(=O)C(=NNc1ccccc1Cl)N1CCN(Cc2ccccc2)CC1 | a1a1178089ec66d10a0a7ee2f50c11dcbe274cd65a0ed32d22987ee7d18f599b | [
"CCCCSc1nc(C)c(C(C)=O)cc1C#N",
"CCCn1c(CNc2ccccc2O)nc2ccccc21",
"CCC(C)NC(=O)C[S+]([O-])Cc1nc(-c2ccccc2C)oc1C",
"O=[N+]([O-])c1cc(C=NO)ccc1Sc1ccccc1",
"CCC(C)N1CC23C=CC(O2)C(C(=O)OC)C3C1=O",
"C=CCN=C1C(=O)c2ccccc2C(=O)C1Cl",
"CCn1c2ccccc2c2cc(Nc3cc(C)nc4ncnn34)ccc21"
] | [
"f2a08f4f50682caacc71d2bf33bac35ab4e89dd33b98e8851538fd31357bc1f4",
"9bd2f1aa77e407e2a4d481b408862ad46a6ab485e41c8f2bcd2f6bd8a2216080",
"69b9de2cacfc94f117292181894a30da12a5ebd264272d34b6d9c891a0333f7e",
"8d5a40505655306102fc3fcd621226451e9b2dc74b969c2253641ded214687d9",
"6b94e0f52bf7ef0d87e6353e2772ee2642f... | 1 |
pubchem:849 | CCOC(=O)C(=NNc1ccccc1Cl)N1CCN(Cc2ccccc2)CC1 | a1a1178089ec66d10a0a7ee2f50c11dcbe274cd65a0ed32d22987ee7d18f599b | [
"N=C(Cc1ccc(Cl)c(Cl)c1)NOC(=O)c1cccs1",
"O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl",
"CCOC(=O)CNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1",
"COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1",
"CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccc(F)cc1",
"O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccc(Br)cc1",
"O=C(CSC1=NS(=O)(=O)c2... | [
"c9edb1730a2123ec555c00f63f4e9ba88c4b08ca901bcb451e0019efa08e23df",
"00ef14ede1a44f580ef5340651f50f5ba8a7574f4d3b30764a89bcb35e9162f8",
"94bbcfa108a361dae59ccdfade871f04d51d1a02b199cf4c065934a9bb2145eb",
"5835b5f2346f482b018d917bab368aac4e978814a5271722dd90d37db52f4571",
"03fa4ce8e09f0dec31dc0ceded7c9ec46c4... | 1 |
pubchem:849 | Fc1ccc(N/N=C2/CC(c3ccccc3)Oc3ccccc32)c(F)c1 | bda13036c1c6a689690a6580bddd78f7849fc8a99992566f29b6cdefd6643e4d | [
"N=C(Cc1ccc(Cl)c(Cl)c1)NOC(=O)c1cccs1",
"O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl",
"CCOC(=O)CNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1",
"COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1",
"CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccc(F)cc1",
"O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccc(Br)cc1",
"O=C(CSC1=NS(=O)(=O)c2... | [
"c9edb1730a2123ec555c00f63f4e9ba88c4b08ca901bcb451e0019efa08e23df",
"00ef14ede1a44f580ef5340651f50f5ba8a7574f4d3b30764a89bcb35e9162f8",
"94bbcfa108a361dae59ccdfade871f04d51d1a02b199cf4c065934a9bb2145eb",
"5835b5f2346f482b018d917bab368aac4e978814a5271722dd90d37db52f4571",
"03fa4ce8e09f0dec31dc0ceded7c9ec46c4... | 1 |
pubchem:849 | Fc1ccc(N/N=C2/CC(c3ccccc3)Oc3ccccc32)c(F)c1 | bda13036c1c6a689690a6580bddd78f7849fc8a99992566f29b6cdefd6643e4d | [
"CN1C(=O)/C(=N/OC(=O)c2ccccc2)c2ccccc21",
"COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCCC2)cc1",
"CCOCC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2",
"Cn1cccc1Cc1nnc(SCC(=O)Nc2nccs2)n1CCc1ccccc1",
"O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1",
"CC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1",
"Cc1cc(=O)[nH]c(SCc2nc3ccccc3s2)n1"
] | [
"962396adb143730a274d8a185ce0ca7f362ab150e4caf2404e5af759e08ebc07",
"415447715863cbe935bb4c79afc3d9d30a960dc93f7edea87534c17d9cafd664",
"7740b5c9f44dffb87e95cf5ddfbd0004644e4c8e8a14c36a297fbe560e05f068",
"1c9bc0cbb0c1ca0e27725c5e1b06fa9757b7f314ad6547ec8691bda3b4065d78",
"336610651fd64f7438c69bc7072f9474a1d... | 1 |
pubchem:849 | COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12 | 7a519079d2d8b0280dd333475260b06ac7a44758500ede93f036967821d23fa2 | [
"CN1C(=O)/C(=N/OC(=O)c2ccccc2)c2ccccc21",
"COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCCC2)cc1",
"CCOCC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2",
"Cn1cccc1Cc1nnc(SCC(=O)Nc2nccs2)n1CCc1ccccc1",
"O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1",
"CC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1",
"Cc1cc(=O)[nH]c(SCc2nc3ccccc3s2)n1"
] | [
"962396adb143730a274d8a185ce0ca7f362ab150e4caf2404e5af759e08ebc07",
"415447715863cbe935bb4c79afc3d9d30a960dc93f7edea87534c17d9cafd664",
"7740b5c9f44dffb87e95cf5ddfbd0004644e4c8e8a14c36a297fbe560e05f068",
"1c9bc0cbb0c1ca0e27725c5e1b06fa9757b7f314ad6547ec8691bda3b4065d78",
"336610651fd64f7438c69bc7072f9474a1d... | 1 |
pubchem:849 | COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12 | 7a519079d2d8b0280dd333475260b06ac7a44758500ede93f036967821d23fa2 | [
"Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl",
"Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(OC(C)C)cc1",
"CCc1ccc(C2NC(=S)N=C3NC(c4ccc(CC)cc4)N(c4ccccc4OC)C(=O)C32)cc1",
"Cc1cc(C)c2c(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)sc2n1",
"O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(F)cc1",
"COC(=O)c1ccc(CSc2ccc3nnc(-c4cccc(F)c4)n3n2)o1",
... | [
"41cf93705215b50f58d61a0c0710ef4618973e882503b5b30ab2924f994042cb",
"8a81f3cff5fbd94b9288924d3f14d2941694fec4dc85b779b2dc140f05b96173",
"844f6683d31dc3e4ffdcdf18394e719d723cee6e78bc953f5d072e0b33845ef0",
"8977134ac525a211b021811a97b82d01c5ae4b0ef206572c102fb98d8f300bf6",
"17955e58e0dfb819b095fee706b6cb02f8a... | 1 |
pubchem:849 | CC(C)(C)c1cc(C(c2cccnc2)N2CCN(CCO)CC2)cc(C(C)(C)C)c1O | 45d600223691e0ee530129acd20216e6945f5ad393722c5a9725b5e018d79411 | [
"Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl",
"Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(OC(C)C)cc1",
"CCc1ccc(C2NC(=S)N=C3NC(c4ccc(CC)cc4)N(c4ccccc4OC)C(=O)C32)cc1",
"Cc1cc(C)c2c(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)sc2n1",
"O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(F)cc1",
"COC(=O)c1ccc(CSc2ccc3nnc(-c4cccc(F)c4)n3n2)o1",
... | [
"41cf93705215b50f58d61a0c0710ef4618973e882503b5b30ab2924f994042cb",
"8a81f3cff5fbd94b9288924d3f14d2941694fec4dc85b779b2dc140f05b96173",
"844f6683d31dc3e4ffdcdf18394e719d723cee6e78bc953f5d072e0b33845ef0",
"8977134ac525a211b021811a97b82d01c5ae4b0ef206572c102fb98d8f300bf6",
"17955e58e0dfb819b095fee706b6cb02f8a... | 1 |
pubchem:849 | CC(C)(C)c1cc(C(c2cccnc2)N2CCN(CCO)CC2)cc(C(C)(C)C)c1O | 45d600223691e0ee530129acd20216e6945f5ad393722c5a9725b5e018d79411 | [
"CCC1CCCCN1C(=O)CSc1nnc(-c2ccc(OC)cc2)o1",
"Nc1nonc1C(=O)NCCN=Cc1cc(Cc2ccccc2)cc(Br)c1O",
"CC(=O)Nc1c(O)[nH]c(SCC(=O)NC2CCCCC2)nc1=O",
"O=c1[nH][nH]cc1C=Nc1ccccc1O",
"Cc1cccc(C(=O)Oc2csc(=S)n2C(=O)c2cccc(C)c2)c1",
"c1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1",
"CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc2c(c1)OCO2... | [
"b659a9ca7a2f8f20dba7fea8cc774402e9b5ca8ff75be90a4bce5b45495914b6",
"796b25f83a210e20cf0822eb0779acd81ad74066452b1cbe1639981a1f045e3a",
"572ebdfe25b97a535f732a0b574d22a64f40648acd5bccd8545e6a695ecdfcdd",
"524b8b361c820d827b167fc77efac9c9043217912766bb07545f72369bdce215",
"5444b02aaca1f241c5400c1e845c13fb861... | 1 |
pubchem:849 | Cn1c2ccccc2c2cc(C(=O)O)ccc21 | f94d61573fc7e654b50a5f5885932caf1e13ecff3ec24e80f94245e3dd8807ec | [
"CCC1CCCCN1C(=O)CSc1nnc(-c2ccc(OC)cc2)o1",
"Nc1nonc1C(=O)NCCN=Cc1cc(Cc2ccccc2)cc(Br)c1O",
"CC(=O)Nc1c(O)[nH]c(SCC(=O)NC2CCCCC2)nc1=O",
"O=c1[nH][nH]cc1C=Nc1ccccc1O",
"Cc1cccc(C(=O)Oc2csc(=S)n2C(=O)c2cccc(C)c2)c1",
"c1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1",
"CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc2c(c1)OCO2... | [
"b659a9ca7a2f8f20dba7fea8cc774402e9b5ca8ff75be90a4bce5b45495914b6",
"796b25f83a210e20cf0822eb0779acd81ad74066452b1cbe1639981a1f045e3a",
"572ebdfe25b97a535f732a0b574d22a64f40648acd5bccd8545e6a695ecdfcdd",
"524b8b361c820d827b167fc77efac9c9043217912766bb07545f72369bdce215",
"5444b02aaca1f241c5400c1e845c13fb861... | 1 |
pubchem:849 | Cn1c2ccccc2c2cc(C(=O)O)ccc21 | f94d61573fc7e654b50a5f5885932caf1e13ecff3ec24e80f94245e3dd8807ec | [
"Cc1cc(-c2n[nH]c(=S)n2/N=C/c2cc([N+](=O)[O-])ccc2Cl)[nH]n1",
"CCCCCC=C(C)c1sc(=S)[nH]c1O",
"COc1ccc(S(=O)(=O)n2oc(=O)cc2-c2ccccc2)cc1OC",
"COc1cc(OC)c(C2CC(=O)N3CN(C)CSC3=C2C#N)cc1OC",
"Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(C)CC4)cnc32)cc1",
"CCOc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1",
"CCCc1cc(C(=O)NC2CCCCC2)... | [
"14ef1228f3821b85f11fcbf091779325ae8f018db582e6b5464caf04b4ea896a",
"1d26c71dc8226a1f85185ccc14c1cdc0ee568db182a915fd585ec9c80b2f31f9",
"3626ad59e2e9b4d4f7fb287e10cb9182038b4f32b58e1b3d408969ec1db24414",
"35a6b2ec3297d674e92c5e443ad2405f355369fe7d79707d843d2f40958d7414",
"7e029f75e77eeea8b5a19b36251710ba2c5... | 1 |
pubchem:849 | Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)sc2c1 | bb1b627328bde8f1f722bdfeb6b8ad7312fdf3af185bd019ad63dfb21df062bd | [
"Cc1cc(-c2n[nH]c(=S)n2/N=C/c2cc([N+](=O)[O-])ccc2Cl)[nH]n1",
"CCCCCC=C(C)c1sc(=S)[nH]c1O",
"COc1ccc(S(=O)(=O)n2oc(=O)cc2-c2ccccc2)cc1OC",
"COc1cc(OC)c(C2CC(=O)N3CN(C)CSC3=C2C#N)cc1OC",
"Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(C)CC4)cnc32)cc1",
"CCOc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1",
"CCCc1cc(C(=O)NC2CCCCC2)... | [
"14ef1228f3821b85f11fcbf091779325ae8f018db582e6b5464caf04b4ea896a",
"1d26c71dc8226a1f85185ccc14c1cdc0ee568db182a915fd585ec9c80b2f31f9",
"3626ad59e2e9b4d4f7fb287e10cb9182038b4f32b58e1b3d408969ec1db24414",
"35a6b2ec3297d674e92c5e443ad2405f355369fe7d79707d843d2f40958d7414",
"7e029f75e77eeea8b5a19b36251710ba2c5... | 1 |
pubchem:849 | Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)sc2c1 | bb1b627328bde8f1f722bdfeb6b8ad7312fdf3af185bd019ad63dfb21df062bd | [
"Cc1cc(Cl)ccc1N=c1ssnc1Cl",
"Oc1ccc(C=Cc2nc(-c3ccccc3O)n(-c3ccccc3)n2)cc1",
"CC1CCc2c(sc3nc(CN4CCOCC4)nc(Sc4ccccc4)c23)C1",
"Cc1ccc(-c2nc(N)sc2-c2ccccc2)cc1C",
"S=C(NCc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2",
"CC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O",
"c1ccc2c(c1)nnn1c3ccccc3nc21"
] | [
"d981dd253c590e664debc05fc6135eef4c77af27feecddc9989c90a327429b8b",
"01ecc2d6f0bd7de54702f14d59139847fa729d5d91f95104b487a60da8fcf0b5",
"bd733ee2732d6d03578e48ede84236200d2c668ef639c70de223f210c8309a2e",
"cad3065436306e2a86130c37b0e6d41e0826e187d0c84aed734c681241b29e75",
"6f913ab24558fae61a8378917e49c1977d9... | 1 |
pubchem:849 | O=C1C(=O)c2c(C(=O)c3ccccc3)coc2-c2ccccc21 | 81fe805da00085f7b3319b4f1fdb14676f4c14857e5cff1cfb98a52e005c1c8e | [
"Cc1cc(Cl)ccc1N=c1ssnc1Cl",
"Oc1ccc(C=Cc2nc(-c3ccccc3O)n(-c3ccccc3)n2)cc1",
"CC1CCc2c(sc3nc(CN4CCOCC4)nc(Sc4ccccc4)c23)C1",
"Cc1ccc(-c2nc(N)sc2-c2ccccc2)cc1C",
"S=C(NCc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2",
"CC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O",
"c1ccc2c(c1)nnn1c3ccccc3nc21"
] | [
"d981dd253c590e664debc05fc6135eef4c77af27feecddc9989c90a327429b8b",
"01ecc2d6f0bd7de54702f14d59139847fa729d5d91f95104b487a60da8fcf0b5",
"bd733ee2732d6d03578e48ede84236200d2c668ef639c70de223f210c8309a2e",
"cad3065436306e2a86130c37b0e6d41e0826e187d0c84aed734c681241b29e75",
"6f913ab24558fae61a8378917e49c1977d9... | 1 |
pubchem:849 | O=C1C(=O)c2c(C(=O)c3ccccc3)coc2-c2ccccc21 | 81fe805da00085f7b3319b4f1fdb14676f4c14857e5cff1cfb98a52e005c1c8e | [
"ON=Cc1ccc(OCc2ccccc2)c(Br)c1",
"CC(=O)N1N=C(c2ccc(Cl)cc2)OC1(C)C",
"COc1ccccc1N1CCN(C(CNC(=O)c2ccco2)c2cccnc2)CC1",
"O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1",
"Oc1c(Br)cc(Br)cc1C=Nc1ccc2c(c1)OCO2",
"C=C(C)COc1ccc(-c2[nH]ncc2Oc2ccccc2OC)c(O)c1",
"O=C(O)CCn1cc(/C=C/C(=O)c2ccc(Cl)cc2)c(-c2ccc(Br)cc2)n1"
] | [
"12e65421fc34d6a9d04ed0160ffa26f5c8568b3677f6c49ebbdb3fd1b57e21ff",
"11c05983f5fa756b8b20c57b149db030182ea1548e0d4f081667d29df12b0b7f",
"343bedb4b0532855fb06e40e46c4b7d9942bc246fb75824eb2a55d67c9789538",
"f6a64d51a6172ca6fdb8e68d723aca26fe6d74844b25f2071afdab5b4e08b4ce",
"1e883a790342cdde79cf0954c58afaf2cce... | 1 |
pubchem:849 | NNC(=O)c1cccc(COc2ccc3c(c2)CCC3)c1 | 4c5d388fbdec6d6c7f4f0543e8e0bb791ddf1dba3cc796efb4e1c3c69eebf1e7 | [
"ON=Cc1ccc(OCc2ccccc2)c(Br)c1",
"CC(=O)N1N=C(c2ccc(Cl)cc2)OC1(C)C",
"COc1ccccc1N1CCN(C(CNC(=O)c2ccco2)c2cccnc2)CC1",
"O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1",
"Oc1c(Br)cc(Br)cc1C=Nc1ccc2c(c1)OCO2",
"C=C(C)COc1ccc(-c2[nH]ncc2Oc2ccccc2OC)c(O)c1",
"O=C(O)CCn1cc(/C=C/C(=O)c2ccc(Cl)cc2)c(-c2ccc(Br)cc2)n1"
] | [
"12e65421fc34d6a9d04ed0160ffa26f5c8568b3677f6c49ebbdb3fd1b57e21ff",
"11c05983f5fa756b8b20c57b149db030182ea1548e0d4f081667d29df12b0b7f",
"343bedb4b0532855fb06e40e46c4b7d9942bc246fb75824eb2a55d67c9789538",
"f6a64d51a6172ca6fdb8e68d723aca26fe6d74844b25f2071afdab5b4e08b4ce",
"1e883a790342cdde79cf0954c58afaf2cce... | 1 |
pubchem:849 | NNC(=O)c1cccc(COc2ccc3c(c2)CCC3)c1 | 4c5d388fbdec6d6c7f4f0543e8e0bb791ddf1dba3cc796efb4e1c3c69eebf1e7 | [
"O=C(CC(=O)c1ccccc1O)c1ccc(F)cc1",
"CCc1cccc(CC)c1NC(=S)NCc1ccc2[nH]c(C)cc2c1",
"COc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)ccc1O",
"CCn1ncc(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)c1C",
"CSC1=NSC2=NC(=O)/C(=C\\c3coc4ccccc4c3=O)C(=N)N12",
"CNc1nnc(-c2cc3cc(Cl)ccc3oc2=O)s1",
"COCC(C)OC(=O)/C(C#N)=C\\c1coc2ccc(... | [
"213b90cc89ca3830727df33473fee246a4ee444f039ffdb444c85d67cb1d0539",
"693b44a504a9625472dbfefd79a79808ca65e2d69db101ead56da0c738f19129",
"aba7e1c9053fbe896ddee24479acf42f288e257508d397a555d668e0d6f210ea",
"c5e585e6523854ccf6773dea9e5f2c2f254f23653667b4bda892fe7d84f8692c",
"07ff87eb455292561173a61078fda1817b6... | 1 |
pubchem:849 | OC(COc1ccc2ccccc2c1Br)Cn1cnc(-c2ccccc2)c1 | 63749e24545fad52ecf70e26edbba9b7dbef2ca2799dbdc29c344e6024111fe0 | [
"O=C(CC(=O)c1ccccc1O)c1ccc(F)cc1",
"CCc1cccc(CC)c1NC(=S)NCc1ccc2[nH]c(C)cc2c1",
"COc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)ccc1O",
"CCn1ncc(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)c1C",
"CSC1=NSC2=NC(=O)/C(=C\\c3coc4ccccc4c3=O)C(=N)N12",
"CNc1nnc(-c2cc3cc(Cl)ccc3oc2=O)s1",
"COCC(C)OC(=O)/C(C#N)=C\\c1coc2ccc(... | [
"213b90cc89ca3830727df33473fee246a4ee444f039ffdb444c85d67cb1d0539",
"693b44a504a9625472dbfefd79a79808ca65e2d69db101ead56da0c738f19129",
"aba7e1c9053fbe896ddee24479acf42f288e257508d397a555d668e0d6f210ea",
"c5e585e6523854ccf6773dea9e5f2c2f254f23653667b4bda892fe7d84f8692c",
"07ff87eb455292561173a61078fda1817b6... | 1 |
pubchem:849 | OC(COc1ccc2ccccc2c1Br)Cn1cnc(-c2ccccc2)c1 | 63749e24545fad52ecf70e26edbba9b7dbef2ca2799dbdc29c344e6024111fe0 | [
"CCN1C(C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O",
"CCOc1cc(C2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)ccc1O",
"O=C(CSCc1ccco1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1",
"O=[N+]([O-])c1ccc(CN2CCCCCC2)s1",
"COc1ccc(OCc2nnc3n2N=C(c2ccc(OC)cc2)CS3)cc1",
"CCCCS(=O)(=O)/C=C\\C=C/S(=O)(=O)CCCC",
"O=C1C(=C2CCCCC2)SC(=S)N1Cc1ccco1"
] | [
"02df1dba4bef693200202d9b83a598437894fc59fdceb27ac73701276ab81b89",
"52ee4d662eab987f9dc5df46fe8da58baf7beb675d31f26728876c10ffd9b1f6",
"716c2b4276fbac96956f38feb9cef72fbb1e0bce882e265e18d4bd397921236a",
"7f8aaca2bcc9f13fbafdf7b81e0d61a62dfea7a23fd95f01f385f6287d6e1c54",
"b54a3187214a835e44f0b3ea7865f29b3d3... | 1 |
pubchem:849 | S=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCCCCC1 | dc3dfacf990fca048ae25b0f57370ba60c1e070115fa11c50737644098578ddc | [
"CCN1C(C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O",
"CCOc1cc(C2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)ccc1O",
"O=C(CSCc1ccco1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1",
"O=[N+]([O-])c1ccc(CN2CCCCCC2)s1",
"COc1ccc(OCc2nnc3n2N=C(c2ccc(OC)cc2)CS3)cc1",
"CCCCS(=O)(=O)/C=C\\C=C/S(=O)(=O)CCCC",
"O=C1C(=C2CCCCC2)SC(=S)N1Cc1ccco1"
] | [
"02df1dba4bef693200202d9b83a598437894fc59fdceb27ac73701276ab81b89",
"52ee4d662eab987f9dc5df46fe8da58baf7beb675d31f26728876c10ffd9b1f6",
"716c2b4276fbac96956f38feb9cef72fbb1e0bce882e265e18d4bd397921236a",
"7f8aaca2bcc9f13fbafdf7b81e0d61a62dfea7a23fd95f01f385f6287d6e1c54",
"b54a3187214a835e44f0b3ea7865f29b3d3... | 1 |
pubchem:849 | S=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCCCCC1 | dc3dfacf990fca048ae25b0f57370ba60c1e070115fa11c50737644098578ddc | [
"O=C(Nc1cccc(N=Cc2cc(Cl)cc(Br)c2O)c1)c1ccco1",
"CC(NC(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1",
"COc1ccc(Nc2cnn(-c3nc4ccccc4s3)c(=O)c2Cl)cc1",
"O=C1NCCCC1C(=O)NN=Cc1cccc(O)c1",
"CC1Cc2ccccc2N1C(=O)CSC1=NCCS1",
"Oc1c(C(Nc2nc3ccccc3s2)c2ccco2)ccc2cccnc12",
"Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1... | [
"e07df6b7bf3a5569718ff9bb1c390d2dc5f3fb59c5805324dfefe140477a5c8e",
"056865cfd9427bf82391a1c3a4fffdcb07e41018c2a8b82da573d791bfc7b97d",
"2afb05814a530fe0c4d0192cb5975b0ea9014d0e282e5a8f96e699a4eeb98750",
"49d4f438753d4d733d9e42125b4749f9147cc7d56c65fd1a09dac555c97d4851",
"5af4517e54a3a811c62b12b8298527b437a... | 1 |
pubchem:849 | CN1C(=O)C2(N=c3ccccc3=N2)c2ccccc21 | 002fc4ba4db00491921f2c933f32a27e6a04dce15fa75332b36081e2dadedd39 | [
"O=C(Nc1cccc(N=Cc2cc(Cl)cc(Br)c2O)c1)c1ccco1",
"CC(NC(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1",
"COc1ccc(Nc2cnn(-c3nc4ccccc4s3)c(=O)c2Cl)cc1",
"O=C1NCCCC1C(=O)NN=Cc1cccc(O)c1",
"CC1Cc2ccccc2N1C(=O)CSC1=NCCS1",
"Oc1c(C(Nc2nc3ccccc3s2)c2ccco2)ccc2cccnc12",
"Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1... | [
"e07df6b7bf3a5569718ff9bb1c390d2dc5f3fb59c5805324dfefe140477a5c8e",
"056865cfd9427bf82391a1c3a4fffdcb07e41018c2a8b82da573d791bfc7b97d",
"2afb05814a530fe0c4d0192cb5975b0ea9014d0e282e5a8f96e699a4eeb98750",
"49d4f438753d4d733d9e42125b4749f9147cc7d56c65fd1a09dac555c97d4851",
"5af4517e54a3a811c62b12b8298527b437a... | 1 |
pubchem:849 | CN1C(=O)C2(N=c3ccccc3=N2)c2ccccc21 | 002fc4ba4db00491921f2c933f32a27e6a04dce15fa75332b36081e2dadedd39 | [
"CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1",
"O=[N+]([O-])c1ccc(NN=Cc2ccc[nH]2)cc1",
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21",
"O=C(CSC1=NCCS1)N1CCN(c2ccc(Cl)cc2)CC1",
"Cc1nc(=O)c2cc3ccccc3cc2[nH]1",
"CC(C)Sc1nc(N)nc(-c2cccs2)c1C#N",
"CCOC(=O)C(=NNc1cccc(C(F)(F)F)c1)N(CCOC)CCOC... | [
"4c218e66b8bbd23d2895a09634f0e5facadd3c5675b343b0c8dde672dc50779f",
"3c25bcc9dd21ce3614c765736d452b3d7de129bb523b092ac41d1d4ed896a6b1",
"02c70c6cef8bdd6a0dde8653cc2c3b0e8709fbf12a5794c6d142d50f0364570a",
"00468600cfbce34143ead920a4afea0ff8bdfead7d341485e9c91faef6b146bd",
"1b3175cf98e35425a3bb3c88e3e5894f6a4... | 1 |
pubchem:849 | Cn1c(N2CCOCC2)c(/C=N/OC(=O)c2ccc(F)cc2)c2ccccc21 | 44ade0a2ff6154d5fe1d2489bebc796dc8446859095f46b732b6c37d6b0614ae | [
"CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1",
"O=[N+]([O-])c1ccc(NN=Cc2ccc[nH]2)cc1",
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21",
"O=C(CSC1=NCCS1)N1CCN(c2ccc(Cl)cc2)CC1",
"Cc1nc(=O)c2cc3ccccc3cc2[nH]1",
"CC(C)Sc1nc(N)nc(-c2cccs2)c1C#N",
"CCOC(=O)C(=NNc1cccc(C(F)(F)F)c1)N(CCOC)CCOC... | [
"4c218e66b8bbd23d2895a09634f0e5facadd3c5675b343b0c8dde672dc50779f",
"3c25bcc9dd21ce3614c765736d452b3d7de129bb523b092ac41d1d4ed896a6b1",
"02c70c6cef8bdd6a0dde8653cc2c3b0e8709fbf12a5794c6d142d50f0364570a",
"00468600cfbce34143ead920a4afea0ff8bdfead7d341485e9c91faef6b146bd",
"1b3175cf98e35425a3bb3c88e3e5894f6a4... | 1 |
pubchem:849 | Cn1c(N2CCOCC2)c(/C=N/OC(=O)c2ccc(F)cc2)c2ccccc21 | 44ade0a2ff6154d5fe1d2489bebc796dc8446859095f46b732b6c37d6b0614ae | [
"CCCCn1c(N=Cc2c[nH]c3ccccc23)nc2ccccc21",
"CC(Nc1ccc(Br)cn1)c1cc(Cl)ccc1O",
"CCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1",
"Cc1ccc(-c2[nH]nc(N)c2N=Nc2ccccc2C)cc1",
"O=C(O)CCSc1nnc(-c2ccccc2)n1-c1ccccc1",
"COc1ccc(OC)c(CCNC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c1",
"CCc1c(O)[nH]c(SCC(=O)Nc2ccccc2)nc1=O"
] | [
"2401cfb8373e03134900d65e13d01a19cf495e5a302d95e179b4029b203274e2",
"48bd32d25654841d2c1dea46dd7e5d6b13ef2021382f076d3cd6c181853c7c32",
"8d9834ef7b529d7ab6f7a83e845c766a677fa6337ba4dc2a2401dd53c4a9e22c",
"046ab6a7d5c3beea0c847c4a2a103a41fe1d5f2b465f5ba4c75d412ed108954f",
"ec04b7b63f01f7c131f014bd640eecb8bd2... | 1 |
pubchem:849 | O=C(/C=C/c1ccccc1Cl)c1ccccc(=O)c1O | 81964cafe982a7c9a81dc123307f3c9835449d1bca5bfe92fef0c9b6806ceef3 | [
"CCCCn1c(N=Cc2c[nH]c3ccccc23)nc2ccccc21",
"CC(Nc1ccc(Br)cn1)c1cc(Cl)ccc1O",
"CCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1",
"Cc1ccc(-c2[nH]nc(N)c2N=Nc2ccccc2C)cc1",
"O=C(O)CCSc1nnc(-c2ccccc2)n1-c1ccccc1",
"COc1ccc(OC)c(CCNC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c1",
"CCc1c(O)[nH]c(SCC(=O)Nc2ccccc2)nc1=O"
] | [
"2401cfb8373e03134900d65e13d01a19cf495e5a302d95e179b4029b203274e2",
"48bd32d25654841d2c1dea46dd7e5d6b13ef2021382f076d3cd6c181853c7c32",
"8d9834ef7b529d7ab6f7a83e845c766a677fa6337ba4dc2a2401dd53c4a9e22c",
"046ab6a7d5c3beea0c847c4a2a103a41fe1d5f2b465f5ba4c75d412ed108954f",
"ec04b7b63f01f7c131f014bd640eecb8bd2... | 1 |
pubchem:849 | O=C(/C=C/c1ccccc1Cl)c1ccccc(=O)c1O | 81964cafe982a7c9a81dc123307f3c9835449d1bca5bfe92fef0c9b6806ceef3 | [
"Cc1cc(C)nc(NN=CC2=C(N3CCOCC3)C(=Cc3ccc(Cl)cc3)CC2)n1",
"CN1C(=O)C(O)(CC(=O)c2ccccc2O)c2cc(Br)ccc21",
"CC(C)N=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O",
"Clc1ccc(NN=Cc2ccncc2)cc1Cl",
"COc1ccc(-c2[nH]ncc2-c2ccc(Cl)cc2)c(O)c1",
"O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccccc1Cl",
"COc1ccc(C(=O)CC=Nc2ccc(C)cn2)cc1OC"... | [
"b81ccb00550c8de5a42d5fe4705a2398233bf66abf1073c01854cc9f1fe69a6b",
"c71f1019a6da1af61282a3043625e411e69bf1458c819a1d49926385da5ad68b",
"abe15d495a9f7dd8bbd217d0b3c272ac43d6bffb676b76bc6584a5426630b6a6",
"c7873dfb7483bee951333c9f700c606b12ac9a7b12a12a5296a300f8c3f2a198",
"f6f7830abe18e589eb8c0607009643428b1... | 1 |
pubchem:849 | CC(C)C(=O)NC(c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O | f324c1f4ebaf4704fc579e8ff7b85e1c991c3c5b8340a3fd4af6afa16b65154b | [
"Cc1cc(C)nc(NN=CC2=C(N3CCOCC3)C(=Cc3ccc(Cl)cc3)CC2)n1",
"CN1C(=O)C(O)(CC(=O)c2ccccc2O)c2cc(Br)ccc21",
"CC(C)N=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O",
"Clc1ccc(NN=Cc2ccncc2)cc1Cl",
"COc1ccc(-c2[nH]ncc2-c2ccc(Cl)cc2)c(O)c1",
"O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccccc1Cl",
"COc1ccc(C(=O)CC=Nc2ccc(C)cn2)cc1OC"... | [
"b81ccb00550c8de5a42d5fe4705a2398233bf66abf1073c01854cc9f1fe69a6b",
"c71f1019a6da1af61282a3043625e411e69bf1458c819a1d49926385da5ad68b",
"abe15d495a9f7dd8bbd217d0b3c272ac43d6bffb676b76bc6584a5426630b6a6",
"c7873dfb7483bee951333c9f700c606b12ac9a7b12a12a5296a300f8c3f2a198",
"f6f7830abe18e589eb8c0607009643428b1... | 1 |
pubchem:849 | CC(C)C(=O)NC(c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O | f324c1f4ebaf4704fc579e8ff7b85e1c991c3c5b8340a3fd4af6afa16b65154b | [
"COc1ccc(-c2nnc3sc(C(C)N4C(=O)c5ccccc5C4=O)nn23)cc1",
"Nc1nc2sc3c(c2c(=O)s1)CCCC3",
"Cc1ccc(-c2nc3sc(C(N)=O)c(N)c3c3c2CCCC3)cc1",
"NC(=O)c1sc2nc(-c3ccco3)ccc2c1N",
"COC(=O)CSC1=NS(=O)(=O)c2ccccc21",
"Oc1ccc(N=Nc2cccc(Cl)c2)cc1C=Nc1ccc(N2CCOCC2)cc1",
"Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1-c1ccc(Br)cc1"
... | [
"0f0972dc7d0ec2c14bf82be709fef21181724cef969ec5807e2135b8c8467d2a",
"b1c2ed466f9d3fb4812b1fc4dffc4bf088ed7b18e4e3ac9f5f3e064f67f8fce8",
"13c0aae33637fe56ad3f25af75fd148a574be4da3bf16cd2760f3a25a177f3a1",
"17c67f842208fa580917456dd42683bbee3e36b444267537a340b0c5b2b3403b",
"bad4cecbd8c7cfb905c170a921095cf0d0d... | 1 |
pubchem:849 | Cc1ccc(O)c(-c2cc(-c3cccc(F)c3)[nH]n2)c1 | 61d448bd0a8549896fd3072680ca5ca4736f45a43d0bd1114d7a9a7b6c562d57 | [
"COc1ccc(-c2nnc3sc(C(C)N4C(=O)c5ccccc5C4=O)nn23)cc1",
"Nc1nc2sc3c(c2c(=O)s1)CCCC3",
"Cc1ccc(-c2nc3sc(C(N)=O)c(N)c3c3c2CCCC3)cc1",
"NC(=O)c1sc2nc(-c3ccco3)ccc2c1N",
"COC(=O)CSC1=NS(=O)(=O)c2ccccc21",
"Oc1ccc(N=Nc2cccc(Cl)c2)cc1C=Nc1ccc(N2CCOCC2)cc1",
"Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1-c1ccc(Br)cc1"
... | [
"0f0972dc7d0ec2c14bf82be709fef21181724cef969ec5807e2135b8c8467d2a",
"b1c2ed466f9d3fb4812b1fc4dffc4bf088ed7b18e4e3ac9f5f3e064f67f8fce8",
"13c0aae33637fe56ad3f25af75fd148a574be4da3bf16cd2760f3a25a177f3a1",
"17c67f842208fa580917456dd42683bbee3e36b444267537a340b0c5b2b3403b",
"bad4cecbd8c7cfb905c170a921095cf0d0d... | 1 |
pubchem:849 | Cc1ccc(O)c(-c2cc(-c3cccc(F)c3)[nH]n2)c1 | 61d448bd0a8549896fd3072680ca5ca4736f45a43d0bd1114d7a9a7b6c562d57 | [
"Cc1ccc(-c2nnc3ccc(SC(C)C(=O)O)nn23)cc1",
"O=C(Oc1csc(=S)n1C(=O)c1ccccc1)c1ccccc1",
"Cc1ccc(N2NC(C)(c3cccs3)NC2=S)cc1",
"CCOC(=O)N1CCN(C(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)CC1",
"CC(=O)NC(=S)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O",
"COc1ccccc1C(=O)NNC(=S)NC(=O)c1ccco1",
"O=c1oc2ccccc2cc1-c1cn2cccnc2n1"
] | [
"555d19ce0e66bf4fba51c07b481f1497401b38173342bfa39b342d59654e2ca6",
"3fbdbf080e54ec2937e317672963da326f65cfaaae5960dd3123c13fc03d7b68",
"8626cf00ca6959499e5a9742e82d41662efe33022e17a3880dd6849e495ce166",
"d5a034a24b3a4c6fc2710ff6ec563a78bd16dadd5324f4f58725e35c50e28d31",
"2fcce9d8dc710c1461ca22cc752bb19f224... | 1 |
pubchem:849 | Cc1ccc(-n2c(Cl)c(Cl)nc(Cl)c2=O)cc1 | f7e205d13a9a3942f4735aa341234a4fcef6a3c69fe80f79f9edcfb16259f80d | [
"Cc1ccc(-c2nnc3ccc(SC(C)C(=O)O)nn23)cc1",
"O=C(Oc1csc(=S)n1C(=O)c1ccccc1)c1ccccc1",
"Cc1ccc(N2NC(C)(c3cccs3)NC2=S)cc1",
"CCOC(=O)N1CCN(C(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)CC1",
"CC(=O)NC(=S)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O",
"COc1ccccc1C(=O)NNC(=S)NC(=O)c1ccco1",
"O=c1oc2ccccc2cc1-c1cn2cccnc2n1"
] | [
"555d19ce0e66bf4fba51c07b481f1497401b38173342bfa39b342d59654e2ca6",
"3fbdbf080e54ec2937e317672963da326f65cfaaae5960dd3123c13fc03d7b68",
"8626cf00ca6959499e5a9742e82d41662efe33022e17a3880dd6849e495ce166",
"d5a034a24b3a4c6fc2710ff6ec563a78bd16dadd5324f4f58725e35c50e28d31",
"2fcce9d8dc710c1461ca22cc752bb19f224... | 1 |
pubchem:849 | Cc1ccc(-n2c(Cl)c(Cl)nc(Cl)c2=O)cc1 | f7e205d13a9a3942f4735aa341234a4fcef6a3c69fe80f79f9edcfb16259f80d | [
"O=C1NC(c2ccccn2)Nc2sc3c(c21)CCC3",
"CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OCC)cc2O)cc1",
"Cc1ccc(C(=O)O/N=C/c2c(N3CCOCC3)n(C)c3ccccc23)cc1",
"Cc1cccc(-c2nnc3sc(-c4ccccc4C)nn23)c1",
"OC(CNCC1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21",
"COc1ccc(/C(C)=N/NC(=O)c2ccc(CSc3cccc4cccnc34)cc2)cc1OC",
"CC1=NOC(=O)/C1=C/c1ccc... | [
"f55cc38d533d1beb55c981ec85c1da7b857dfc31af55772d0db402e208d26f7f",
"50e1b77d559ecf7d722ecf4a5281db33437eca9d528933cf84c62efaa16c7e33",
"d45ade901323fbdc9aea161e08eee5e7f927fb404989ee7824d1100dc8f2866d",
"4e6d5e0605b51cae4d595defc2bd37d39714655a9a55f9f0c4b47bb0780e000a",
"eab38007e8aba5b48b6f9a679d89f5a92e2... | 1 |
pubchem:849 | CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CCN1CCOCC1 | a5c1a62984597a294a627e6e08f03b38cfc42e7bd4cc0a116ab3a3b694d01eef | [
"O=C1NC(c2ccccn2)Nc2sc3c(c21)CCC3",
"CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OCC)cc2O)cc1",
"Cc1ccc(C(=O)O/N=C/c2c(N3CCOCC3)n(C)c3ccccc23)cc1",
"Cc1cccc(-c2nnc3sc(-c4ccccc4C)nn23)c1",
"OC(CNCC1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21",
"COc1ccc(/C(C)=N/NC(=O)c2ccc(CSc3cccc4cccnc34)cc2)cc1OC",
"CC1=NOC(=O)/C1=C/c1ccc... | [
"f55cc38d533d1beb55c981ec85c1da7b857dfc31af55772d0db402e208d26f7f",
"50e1b77d559ecf7d722ecf4a5281db33437eca9d528933cf84c62efaa16c7e33",
"d45ade901323fbdc9aea161e08eee5e7f927fb404989ee7824d1100dc8f2866d",
"4e6d5e0605b51cae4d595defc2bd37d39714655a9a55f9f0c4b47bb0780e000a",
"eab38007e8aba5b48b6f9a679d89f5a92e2... | 1 |
pubchem:849 | CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CCN1CCOCC1 | a5c1a62984597a294a627e6e08f03b38cfc42e7bd4cc0a116ab3a3b694d01eef | [
"CC(C)(C)c1cc(NCCCn2ccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1",
"CC1=NOC(=O)/C1=C\\c1ccc(-c2ccc(Cl)cc2Cl)o1",
"N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1",
"O=C(COc1ccc(Cl)cc1)Nc1cc(=O)n(-c2ccccc2)[nH]1",
"CCOC(=O)CSc1nnc(CSc2nc(N)c3c(C)c(C)sc3n2)n1-c1ccccc1",
"Cn1c(=O)c2nc(-c3ccccc3)oc2c2ccccc21",
"O=C(... | [
"3c2b974ff95608dcf13c7d24203bfe2d175d70cea7ef1dfbd74299890eae631c",
"43a508174050be7e1a333d7107e090b4904d0aea787f06fb5b0d9ef26a6ad634",
"2f99c4ecdfd50c13efc95dafec525a6e630197e8f71628f0c96a7afc7c23b2a3",
"180b8a276a5b725658e068c4b5f9d43d330a590a58507e05d623c696eabd4692",
"01b25473cda4aa3c113b5b10cddc5d784b6... | 1 |
pubchem:849 | O=C1OCC(CO)(CO)N=C1NNc1cc(Cl)ccc1Cl | 926242ff45ccda6f05006bc4016e83e6a2f129e4191f1c0d29d0daaca8b67b27 | [
"CC(C)(C)c1cc(NCCCn2ccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1",
"CC1=NOC(=O)/C1=C\\c1ccc(-c2ccc(Cl)cc2Cl)o1",
"N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1",
"O=C(COc1ccc(Cl)cc1)Nc1cc(=O)n(-c2ccccc2)[nH]1",
"CCOC(=O)CSc1nnc(CSc2nc(N)c3c(C)c(C)sc3n2)n1-c1ccccc1",
"Cn1c(=O)c2nc(-c3ccccc3)oc2c2ccccc21",
"O=C(... | [
"3c2b974ff95608dcf13c7d24203bfe2d175d70cea7ef1dfbd74299890eae631c",
"43a508174050be7e1a333d7107e090b4904d0aea787f06fb5b0d9ef26a6ad634",
"2f99c4ecdfd50c13efc95dafec525a6e630197e8f71628f0c96a7afc7c23b2a3",
"180b8a276a5b725658e068c4b5f9d43d330a590a58507e05d623c696eabd4692",
"01b25473cda4aa3c113b5b10cddc5d784b6... | 1 |
pubchem:849 | O=C1OCC(CO)(CO)N=C1NNc1cc(Cl)ccc1Cl | 926242ff45ccda6f05006bc4016e83e6a2f129e4191f1c0d29d0daaca8b67b27 | [
"CC1=C(C)Cc2c(c(O)n(-c3cccc4ccccc34)c2O)C1",
"N=C(N)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1",
"Oc1cc(N2CCN(c3nc4ccccc4s3)CC2)c(O)n1Cc1cccs1",
"Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1",
"COc1cccc(C=Nn2c(O)csc2=S)c1O",
"COc1ccc(CCNC(=O)c2cnn3c(C(F)F)cc(C)nc23)cc1OC",
"O=C(OCn1ncc(Cl)c(Cl)c1=O)c1c... | [
"caacc424ffb16d6322ace30f29f2cdaaef6ac3a9f9de9bcb12510c66ea57a47c",
"630181c31e81cae76ea0bbf068e0717c3c6123a4d212b8cce50adf5422793fed",
"4c8d5a5b618f668feeef76a7a0eba8e34bf5ed1d1be1924da35ddde688b51348",
"7abd6eac7c4815be9199a96cda1275d9203d3117c44656585741803d49c1b7a0",
"3a72f23ab0535c2ba7725d06837c9d41266... | 1 |
pubchem:849 | Oc1c(CN2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12 | 64f9868a0d94749c60959376183aecd8526c7e8b2b963b8107cd9a97f82e6d5e | [
"CC1=C(C)Cc2c(c(O)n(-c3cccc4ccccc34)c2O)C1",
"N=C(N)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1",
"Oc1cc(N2CCN(c3nc4ccccc4s3)CC2)c(O)n1Cc1cccs1",
"Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1",
"COc1cccc(C=Nn2c(O)csc2=S)c1O",
"COc1ccc(CCNC(=O)c2cnn3c(C(F)F)cc(C)nc23)cc1OC",
"O=C(OCn1ncc(Cl)c(Cl)c1=O)c1c... | [
"caacc424ffb16d6322ace30f29f2cdaaef6ac3a9f9de9bcb12510c66ea57a47c",
"630181c31e81cae76ea0bbf068e0717c3c6123a4d212b8cce50adf5422793fed",
"4c8d5a5b618f668feeef76a7a0eba8e34bf5ed1d1be1924da35ddde688b51348",
"7abd6eac7c4815be9199a96cda1275d9203d3117c44656585741803d49c1b7a0",
"3a72f23ab0535c2ba7725d06837c9d41266... | 1 |
pubchem:849 | Oc1c(CN2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12 | 64f9868a0d94749c60959376183aecd8526c7e8b2b963b8107cd9a97f82e6d5e | [
"Cc1c(C=O)c2ccccn2c1C(=O)c1ccncc1",
"Cc1cccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)c1",
"c1ccc(N(c2ccccc2)c2nc(-n3ccnc3)nc(-n3ccnc3)n2)cc1",
"CCc1ccc(S(=O)(=O)NCCc2cn3ccsc3n2)s1",
"Cc1ccc(COc2ccc(Br)cc2C=NO)cc1",
"Cc1nc(Cl)c2oc3ccccc3c2n1",
"Cc1ccc(CNC(=O)C[S+]([O-])Cc2nc(-c3cccs3)oc2C)cc1"
] | [
"3178d9243acb816f637ea72a3fa4405f8e10315c07242bb9545d884f72228110",
"ed812aa4fdf69184d7194fb9055a58698ab00d58cc7778e9d7d786d60a564d21",
"016c1b36b84c74b0291a024ccf396fbba728e89db99ca56fa86c177434ea80c7",
"2e3da39d4ec9e7ac5c433967243f9397401c7a5153cf8b7cd7dc83049fc7f23a",
"58512a7cffd496aead58fa489ffe308fe6a... | 1 |
pubchem:871 | COc1ccccc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C | ffaba43cdb9b60f14e008975d8e00bd41a5e7edc2b9eab0ddd5e9121ddcbdd3d | [
"CCC(=O)Nc1nnc(-c2ccccn2)o1",
"CC(=O)C(=NNc1ccccc1)N1CCOCC1",
"COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(C)cc3)cc12",
"COc1ccc(Nc2nc3ccc(OC)cc3s2)cc1",
"CCOC(=O)C1C(C)=Nc2nnnn2C1c1ccc(OC)c(Br)c1",
"Cc1c(Cl)cccc1NC(=S)NCC(c1cccnc1)N(C)C",
"COCCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OC"
] | [
"be50dbfe5cc5d6ce6ab5ccc688d7fc566813b484fd53d99e841d10c668403bb2",
"7d18d02b0afbb2988b78005a23f527605c71fbbf988bf9463dc18ffd28f43bf2",
"6de499c86f503e2d4c3558a05d60f46490d249015179c27acc13f026084b0898",
"321b9db2108c8bb94fb030e2d7fae377bfdc77e105d52f3b44e30a0eb47c677b",
"7214f79fe7b6c7608a65c9c6c330fcd830e... | 1 |
pubchem:871 | COc1ccccc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C | ffaba43cdb9b60f14e008975d8e00bd41a5e7edc2b9eab0ddd5e9121ddcbdd3d | [
"Cc1ccc([N+](=O)[O-])c2c1C(N1CCCC1)C(C)(C)O2",
"COc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3nccs3)c2C#N)cc(OC)c1OC",
"CC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)NC1CCCC(C)C1C",
"COc1cc2c(cc1OC)CN(C(=S)NC(=O)c1ccccc1)CC2",
"CCOc1cccc(NC(=O)CC#N)c1",
"CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(Br)cc1",
"Cc1cc(C)n(-c2c(F)c(F)c(CO)c(... | [
"864a0a344f27908929d4cc4f9ac149eda26db5df1162e99f6d4c9d36baec8fce",
"76e9457c195987db1821c0f85949cc40d0151e047848792ef5660bdf992954d5",
"ad3fb7eceb2e43a9201f408e3b226dce7ad57f98e81665645b012b98700931f5",
"29dca79a26ba7c1724466aa718384a2fa349c8791d58c5eae6652f62b5046ef9",
"bfc1e8d5ced1d99d404fb31b5d2f3f86222... | 1 |
pubchem:871 | C/C(=N\Nc1nc(-c2cc(C)ccc2C)cs1)c1cc2c(ccc3ccccc32)oc1=O | 93a08ef68e124fddc4a8a80f13d234197efd8f5930bddc15df34838383e29ce4 | [
"Cc1ccc([N+](=O)[O-])c2c1C(N1CCCC1)C(C)(C)O2",
"COc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3nccs3)c2C#N)cc(OC)c1OC",
"CC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)NC1CCCC(C)C1C",
"COc1cc2c(cc1OC)CN(C(=S)NC(=O)c1ccccc1)CC2",
"CCOc1cccc(NC(=O)CC#N)c1",
"CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(Br)cc1",
"Cc1cc(C)n(-c2c(F)c(F)c(CO)c(... | [
"864a0a344f27908929d4cc4f9ac149eda26db5df1162e99f6d4c9d36baec8fce",
"76e9457c195987db1821c0f85949cc40d0151e047848792ef5660bdf992954d5",
"ad3fb7eceb2e43a9201f408e3b226dce7ad57f98e81665645b012b98700931f5",
"29dca79a26ba7c1724466aa718384a2fa349c8791d58c5eae6652f62b5046ef9",
"bfc1e8d5ced1d99d404fb31b5d2f3f86222... | 1 |
pubchem:871 | C/C(=N\Nc1nc(-c2cc(C)ccc2C)cs1)c1cc2c(ccc3ccccc32)oc1=O | 93a08ef68e124fddc4a8a80f13d234197efd8f5930bddc15df34838383e29ce4 | [
"CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3",
"COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1",
"CC1CCCC(NC(=O)COC(=O)Cc2ccccc2)C1C",
"Cc1cccc(N=CCC(=O)c2cccs2)c1C",
"Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)N2CCN(C)CC2)cc1",
"O=C(NCc1ccco1)C1CCCN1C(=O)c1cccs1",
"O=C(Nc1ccccc1)OCc1ccccn1"
] | [
"6733d59c4cbdfea5638613c1cb0a1c79e3c79f59461cb95ac62e804091e25916",
"f17a9f5992a8c054a2042826111fdaa9e42ca246d8cc7e886bf6f2243100f60b",
"6eac33a7859d7d60b83ff8b200a9cd0c442d7db9d9f5ce02d62a2403e7a3f3ec",
"0a268aa905eee5ffd55c66b4c02f23d11ab8087ec04dbab1ef398ac6710f9c9e",
"2eda609670168c1913ff51acc12a3d92ee1... | 1 |
pubchem:871 | FC(F)(F)c1nnc2c(Sc3ccccn3)nc3ccccc3n12 | 7ef80e9145e0ab5a08b6662d87f245019343520b3708fc2019d660ea202055b3 | [
"CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3",
"COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1",
"CC1CCCC(NC(=O)COC(=O)Cc2ccccc2)C1C",
"Cc1cccc(N=CCC(=O)c2cccs2)c1C",
"Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)N2CCN(C)CC2)cc1",
"O=C(NCc1ccco1)C1CCCN1C(=O)c1cccs1",
"O=C(Nc1ccccc1)OCc1ccccn1"
] | [
"6733d59c4cbdfea5638613c1cb0a1c79e3c79f59461cb95ac62e804091e25916",
"f17a9f5992a8c054a2042826111fdaa9e42ca246d8cc7e886bf6f2243100f60b",
"6eac33a7859d7d60b83ff8b200a9cd0c442d7db9d9f5ce02d62a2403e7a3f3ec",
"0a268aa905eee5ffd55c66b4c02f23d11ab8087ec04dbab1ef398ac6710f9c9e",
"2eda609670168c1913ff51acc12a3d92ee1... | 1 |
pubchem:871 | FC(F)(F)c1nnc2c(Sc3ccccn3)nc3ccccc3n12 | 7ef80e9145e0ab5a08b6662d87f245019343520b3708fc2019d660ea202055b3 | [
"CCOc1ccc(NC(=S)NCCCc2ccccc2)cc1",
"CC(=O)c1ccc(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)cc1",
"CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1",
"O=C(c1cccnc1)C1CCCN(Cc2nc(Cc3ccccc3F)no2)C1",
"Cc1onc(-c2ccccc2)c1C(=O)Nc1ccnn1C1CCCCC1",
"CCc1ccc(OCC(=O)c2c(O)c3ccccc3oc2=O)cc1",
"CCn1ncc(C=CC(=O)C2CC2)... | [
"eb2a9874aa917cfb35ec4307bdd1b5e464f0c4ad9100a7e3625a0d0328defb48",
"87ad42abc3480aff01e04f04accaeb22afa6992a239c3ba714a4b9cc37b9ab2c",
"5f7c5b40200f6c164209c5d8365aba29f16ca1571fc0b8d10e54543bfad6fa90",
"ec4090a625f6cf4a6f871d23d2f7e0bfa41aec2d8bb8d1da935d786a2ac66c21",
"b24bb68fe179faade0010835a106214b285... | 1 |
pubchem:871 | O=C(Oc1c(Cl)cc(Cl)c2ccccc12)N1CCCC1 | c5c42333abae4fde4caabc38fc3060976201a137ffbfb74127a2bc4b6813879d | [
"CCOc1ccc(NC(=S)NCCCc2ccccc2)cc1",
"CC(=O)c1ccc(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)cc1",
"CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1",
"O=C(c1cccnc1)C1CCCN(Cc2nc(Cc3ccccc3F)no2)C1",
"Cc1onc(-c2ccccc2)c1C(=O)Nc1ccnn1C1CCCCC1",
"CCc1ccc(OCC(=O)c2c(O)c3ccccc3oc2=O)cc1",
"CCn1ncc(C=CC(=O)C2CC2)... | [
"eb2a9874aa917cfb35ec4307bdd1b5e464f0c4ad9100a7e3625a0d0328defb48",
"87ad42abc3480aff01e04f04accaeb22afa6992a239c3ba714a4b9cc37b9ab2c",
"5f7c5b40200f6c164209c5d8365aba29f16ca1571fc0b8d10e54543bfad6fa90",
"ec4090a625f6cf4a6f871d23d2f7e0bfa41aec2d8bb8d1da935d786a2ac66c21",
"b24bb68fe179faade0010835a106214b285... | 1 |
pubchem:871 | O=C(Oc1c(Cl)cc(Cl)c2ccccc12)N1CCCC1 | c5c42333abae4fde4caabc38fc3060976201a137ffbfb74127a2bc4b6813879d | [
"COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(CC(C)C)nc21",
"CC(=O)Oc1ccc2oc(C)c(C(=O)N3CCOCC3)c2c1",
"Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)n1",
"Oc1ccc(F)cc1-c1cc(-c2ccc3c(c2)OCCO3)[nH]n1",
"CCOC(=O)c1c(-c2ccc(C)cc2)csc1N=C1NS(=O)(=O)c2ccccc21",
"Cc1[nH]c2ccccc2c1C(c1ccccn1)N1CCCC1",
"CC1CCCC... | [
"e5c03b302938b844f4019b3c56e10704c7f43c18f60983d7e1394645f7010594",
"9ee4404661d42b0ee622ee959f06ac1abd4b6546b64c1a41ad470b588455425d",
"b2d55c74f72a9ecfadb10a698a9729b2a22de819280708938d93b5652762e4d4",
"3337728be0bf5d4020c4efe69fa7a0d7e96c5c4e5e7ea2293c0a9527aaa2e130",
"5bee1e725f0ef9b8f607fbbe28901f9be3f... | 1 |
pubchem:871 | CCC(C(=O)Nc1ccccc1OC)n1c(C(=O)OC)cc2ccsc21 | 190824650c523424f68fde1380754bb0fa08c402198ab8fc68b7c865e32aaf4f | [
"COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(CC(C)C)nc21",
"CC(=O)Oc1ccc2oc(C)c(C(=O)N3CCOCC3)c2c1",
"Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)n1",
"Oc1ccc(F)cc1-c1cc(-c2ccc3c(c2)OCCO3)[nH]n1",
"CCOC(=O)c1c(-c2ccc(C)cc2)csc1N=C1NS(=O)(=O)c2ccccc21",
"Cc1[nH]c2ccccc2c1C(c1ccccn1)N1CCCC1",
"CC1CCCC... | [
"e5c03b302938b844f4019b3c56e10704c7f43c18f60983d7e1394645f7010594",
"9ee4404661d42b0ee622ee959f06ac1abd4b6546b64c1a41ad470b588455425d",
"b2d55c74f72a9ecfadb10a698a9729b2a22de819280708938d93b5652762e4d4",
"3337728be0bf5d4020c4efe69fa7a0d7e96c5c4e5e7ea2293c0a9527aaa2e130",
"5bee1e725f0ef9b8f607fbbe28901f9be3f... | 1 |
pubchem:871 | CCC(C(=O)Nc1ccccc1OC)n1c(C(=O)OC)cc2ccsc21 | 190824650c523424f68fde1380754bb0fa08c402198ab8fc68b7c865e32aaf4f | [
"CCC(C)NC(=O)Cn1cnc([N+](=O)[O-])c1",
"C=C(C)C1CC=C(C)C(=NNC(=O)CNc2cccc3ccccc23)C1",
"NC(=O)c1ccc[n+](CCC[n+]2cccc(C(N)=O)c2)c1",
"Cc1cc2ccccc2c(=O)n1CC(=O)NCc1ccco1",
"CC(NC(=O)c1ccc2c(c1)OCO2)C1CCCO1",
"CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCC(=O)c1ccc2ccccc2c1",
"COc1ccccc1NC(=O)c1cc2ccc(O)cc2oc1=NO"
] | [
"15955880158b91f56209fe11cf78cc1a7ae8438912c7d3eee6566ff6fe3317ed",
"fe221508be5f6dba354fd78b803ff84eb8944407ea1b79a79c273b48e8e48926",
"0a3739031a59f89f40e8dceda6abd0012dad27eda2ac6e34779649d0e727a4df",
"a6cf7f186c3fefe3f9fd4d18f23bf3fc25153a200d255fdb3acc2eb7b8d906bd",
"f8d448aa6b6c8bc8f538ce5cce02aaa0583... | 1 |
pubchem:871 | Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCCC3)sc21 | 3a7c3882d29710f4e6483fb01c45903725f9ee6d04275a0a0de3308a5853c9a7 | [
"CCC(C)NC(=O)Cn1cnc([N+](=O)[O-])c1",
"C=C(C)C1CC=C(C)C(=NNC(=O)CNc2cccc3ccccc23)C1",
"NC(=O)c1ccc[n+](CCC[n+]2cccc(C(N)=O)c2)c1",
"Cc1cc2ccccc2c(=O)n1CC(=O)NCc1ccco1",
"CC(NC(=O)c1ccc2c(c1)OCO2)C1CCCO1",
"CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCC(=O)c1ccc2ccccc2c1",
"COc1ccccc1NC(=O)c1cc2ccc(O)cc2oc1=NO"
] | [
"15955880158b91f56209fe11cf78cc1a7ae8438912c7d3eee6566ff6fe3317ed",
"fe221508be5f6dba354fd78b803ff84eb8944407ea1b79a79c273b48e8e48926",
"0a3739031a59f89f40e8dceda6abd0012dad27eda2ac6e34779649d0e727a4df",
"a6cf7f186c3fefe3f9fd4d18f23bf3fc25153a200d255fdb3acc2eb7b8d906bd",
"f8d448aa6b6c8bc8f538ce5cce02aaa0583... | 1 |
pubchem:871 | Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCCC3)sc21 | 3a7c3882d29710f4e6483fb01c45903725f9ee6d04275a0a0de3308a5853c9a7 | [
"Cc1ccccc1OCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O",
"O=C(NCCc1nnc2ccc(NCc3cccnc3)nn12)c1ccccc1F",
"COc1ccc(CC(=NC(=O)c2ccccc2Cl)C(=O)NCCCC(=O)O)cc1",
"CS(=O)(=O)c1cnc(-c2ccccc2)nc1-c1ccc(Cl)c(Cl)c1",
"O=c1sc2ccccc2n1CCCOc1ccccc1",
"COP(=O)(CC(=O)c1ccccc1)CC(=O)c1ccccc1",
"COc1ccc(CNc2nn[nH]n2)cc1OC"
] | [
"2772aa14bf944460cdb4593f5bea7689793afaba14bcde8abf2f61619869996f",
"b2b7f5f53f641a4fad34827dae12227d725e89e4ed0c0ab891d3425194a0d731",
"8582ef78a9f53b496b490d2758087dc705308a51bc2cfd44ed04dd9374373b54",
"784fd9e445d233b6611ae99493e3b86cc3b844c654ec484120754a88172e06e4",
"17179c9d61dbd43b59cc13e9a1a57f18881... | 1 |
pubchem:871 | COc1ccc(C)cc1-n1nnnc1SCc1nc2ccccc2s1 | ba152b7e871c5d2b52b24fbe731b76b9d09dcf9a06320aa6eb126100576cea13 | [
"Cc1ccccc1OCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O",
"O=C(NCCc1nnc2ccc(NCc3cccnc3)nn12)c1ccccc1F",
"COc1ccc(CC(=NC(=O)c2ccccc2Cl)C(=O)NCCCC(=O)O)cc1",
"CS(=O)(=O)c1cnc(-c2ccccc2)nc1-c1ccc(Cl)c(Cl)c1",
"O=c1sc2ccccc2n1CCCOc1ccccc1",
"COP(=O)(CC(=O)c1ccccc1)CC(=O)c1ccccc1",
"COc1ccc(CNc2nn[nH]n2)cc1OC"
] | [
"2772aa14bf944460cdb4593f5bea7689793afaba14bcde8abf2f61619869996f",
"b2b7f5f53f641a4fad34827dae12227d725e89e4ed0c0ab891d3425194a0d731",
"8582ef78a9f53b496b490d2758087dc705308a51bc2cfd44ed04dd9374373b54",
"784fd9e445d233b6611ae99493e3b86cc3b844c654ec484120754a88172e06e4",
"17179c9d61dbd43b59cc13e9a1a57f18881... | 1 |
pubchem:871 | COc1ccc(C)cc1-n1nnnc1SCc1nc2ccccc2s1 | ba152b7e871c5d2b52b24fbe731b76b9d09dcf9a06320aa6eb126100576cea13 | [
"C[N+]1(CC(COCc2ccccc2)OC(=O)Cc2ccccc2)CCOCC1",
"COc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccc(F)cc1",
"O=C(c1ccc(=O)[nH]c1)N(Cc1cccs1)C1(C(=O)NC2CCCC2)CCCCC1",
"CC1(C)Cc2cccc(OCC(=O)Nc3ccc(OCC(N)=O)cc3)c2O1",
"Cc1ccc(NC(=O)C2CC=CCC2C(=O)N2CCCCC2)cc1",
"COC(=O)C1=C2SC(C)C(=O)N2C(=N)C(C#N)C1c1ccc(OC)c(OC)c1",
"CC... | [
"ce56241b36e64f28e07ee6a341f6ac022746986617ebe55eaa75e1c49a2ce4b9",
"45ab05db54d3071b5f755b2b911f79cd4744971f3fbcf93923a133eaabadb2bc",
"bc43ba6c9141778256e61dfbf6bf082ef7691eec06730d4ee5e9c2c0448d45eb",
"c19dd1f7dd164754cdb547150abaa3f4ce2f923816fb3fc5492a80b34cc4caa1",
"63c2fd710c84a70a41b4d74eb51b405d052... | 1 |
pubchem:871 | CN(C)S(=O)(=O)c1cccc(C(=O)N2CCc3ccccc32)c1 | 7eb7887347c8da30947cfe9f40ea8c6a0c082d19cd5597cf4c4ee005337888b6 | [
"C[N+]1(CC(COCc2ccccc2)OC(=O)Cc2ccccc2)CCOCC1",
"COc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccc(F)cc1",
"O=C(c1ccc(=O)[nH]c1)N(Cc1cccs1)C1(C(=O)NC2CCCC2)CCCCC1",
"CC1(C)Cc2cccc(OCC(=O)Nc3ccc(OCC(N)=O)cc3)c2O1",
"Cc1ccc(NC(=O)C2CC=CCC2C(=O)N2CCCCC2)cc1",
"COC(=O)C1=C2SC(C)C(=O)N2C(=N)C(C#N)C1c1ccc(OC)c(OC)c1",
"CC... | [
"ce56241b36e64f28e07ee6a341f6ac022746986617ebe55eaa75e1c49a2ce4b9",
"45ab05db54d3071b5f755b2b911f79cd4744971f3fbcf93923a133eaabadb2bc",
"bc43ba6c9141778256e61dfbf6bf082ef7691eec06730d4ee5e9c2c0448d45eb",
"c19dd1f7dd164754cdb547150abaa3f4ce2f923816fb3fc5492a80b34cc4caa1",
"63c2fd710c84a70a41b4d74eb51b405d052... | 1 |
pubchem:871 | CN(C)S(=O)(=O)c1cccc(C(=O)N2CCc3ccccc32)c1 | 7eb7887347c8da30947cfe9f40ea8c6a0c082d19cd5597cf4c4ee005337888b6 | [
"N#CN=C(Nc1cccc(F)c1)SCc1ccccc1",
"CCCCc1nnc(NC(=O)C(C)Sc2nc(=O)c(Cc3ccccc3)c(O)[nH]2)s1",
"NC(=O)C1CCN(CC(=O)Nc2cccnc2Cl)CC1",
"CCCCNC(=O)C[S+]([O-])Cc1nc(-c2cccs2)oc1C",
"O=C(N/N=C/c1ccc(Br)o1)C(Cc1ccc([N+](=O)[O-])cc1)=NC(=O)c1ccccc1",
"CCOC(=O)c1oc2ccccc2c1NC(=O)CN1CCOCC1",
"O=C(NC(=O)c1ccncc1)NC(c1... | [
"4df1d3ec71edae8176edec4b4dab328c18d8f0b31c254cf712b9718b66f53282",
"2dbc375b062d8604cfa78329eea4e1449bd1317c95618b3b028f32c2d5c06e69",
"0d2b72a82ceef3598366bc197f16b7a8ab86a60cfd364947d98721b764077de9",
"d2edaa9aa8e26a5e1bd5b3280bc69e2cb38f3d7c1e83d25433fd572c35f1962a",
"9a49f6c2c198d9881b307214d9cbb35adb1... | 1 |
pubchem:871 | CC(C)CC(C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1=O | 63049208d6db1cad982419ad7e0473ac24586f52eefbe9772f7351a5da934bb8 | [
"N#CN=C(Nc1cccc(F)c1)SCc1ccccc1",
"CCCCc1nnc(NC(=O)C(C)Sc2nc(=O)c(Cc3ccccc3)c(O)[nH]2)s1",
"NC(=O)C1CCN(CC(=O)Nc2cccnc2Cl)CC1",
"CCCCNC(=O)C[S+]([O-])Cc1nc(-c2cccs2)oc1C",
"O=C(N/N=C/c1ccc(Br)o1)C(Cc1ccc([N+](=O)[O-])cc1)=NC(=O)c1ccccc1",
"CCOC(=O)c1oc2ccccc2c1NC(=O)CN1CCOCC1",
"O=C(NC(=O)c1ccncc1)NC(c1... | [
"4df1d3ec71edae8176edec4b4dab328c18d8f0b31c254cf712b9718b66f53282",
"2dbc375b062d8604cfa78329eea4e1449bd1317c95618b3b028f32c2d5c06e69",
"0d2b72a82ceef3598366bc197f16b7a8ab86a60cfd364947d98721b764077de9",
"d2edaa9aa8e26a5e1bd5b3280bc69e2cb38f3d7c1e83d25433fd572c35f1962a",
"9a49f6c2c198d9881b307214d9cbb35adb1... | 1 |
pubchem:871 | CC(C)CC(C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1=O | 63049208d6db1cad982419ad7e0473ac24586f52eefbe9772f7351a5da934bb8 | [
"CCOc1cc(/C=N\\NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)ccc1OC(=O)c1ccc(OC)cc1",
"CC(C)(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1",
"O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NC1CCCCC1",
"CC1C(=O)N(c2ccc(S(=O)(=O)N(C)C)cc2)C1(/C=C/c1ccccc1)C(=O)NC1CCCC1",
"Cc1csc(NC(=O)c2cncc(Br)c2)n1",
"COc1cc(NC(=O)Cc2ccccc2)c(C... | [
"47b197e7e200a5a7bd5eaec82b578b9500f1accce7390b1d46e09a5209d796d7",
"c050fbbc4c8b0da2a8cc07475df9e71f620f9e7e25e2d35b0b4dffd156f604e0",
"275d0ed966a9cdfd22b26e9ce84da99f68f0a683f1ae140edf3c0788b4c5dd59",
"6e7a97fccbb2cda002d91d0c6f802b1e6df88b53391cc78ec195bf9c5794d47b",
"34bdb0297677d1908389eee9395c166b376... | 1 |
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