CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
2,101,789 | CCN(CC)C(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C |
2,102,160 | CCOC(=O)c1cc(-c2ccc(Cl)s2)nc2c1c(C)nn2C |
2,102,259 | O=C(CSc1nnc2ccccn12)NCCN1C(=O)CSC1=O |
2,102,805 | Cc1cccc(OCc2nnc(SCc3cc(=O)n4cc(Br)ccc4n3)o2)c1 |
2,102,980 | Cc1ccc(OCCn2c(=O)cnc3ccccc32)cc1 |
2,103,362 | CN(C)C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1 |
2,103,678 | CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nnnn1C |
2,104,291 | CC(=O)Nc1sc(C)c(C)c1CN1CCN(S(=O)(=O)c2ccccc2)CC1 |
2,104,695 | O=S(=O)(Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)c1cc(F)ccc1F |
2,105,146 | COc1ccc(-c2cc(C(=O)OCC(=O)N(C)C)c3ccccc3n2)cc1 |
2,105,608 | COc1cccc(C(=O)NCC(=O)N2CCC(C)CC2)c1 |
2,106,091 | CCOC(=O)Nc1ccc2c(CN3C(=O)NC4(CCCC4)C3=O)cc(=O)oc2c1 |
2,106,314 | Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1 |
2,106,397 | Cc1ccc(CNC(=O)CN2CCC(C(N)=O)CC2)cc1 |
2,106,450 | CN1CCCN(C(=O)c2cc(=O)[nH]c3ccccc23)c2nc3ccccc3nc21 |
2,106,461 | CN1CCCN(C(=O)Cc2c(Cl)cccc2Cl)c2nc3ccccc3nc21 |
2,106,737 | COC(=O)CNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N |
2,107,577 | Cc1noc(C)c1COC(=O)c1cc2c3ccccc3n(C)c2s1 |
2,108,046 | CCOC(=O)c1cnc2sc3c(n2c1=O)CCCC3 |
2,108,058 | COc1ccc(NS(=O)(=O)c2ccc3oc(Nc4ccc5c(c4)OCCO5)nc3c2)cc1 |
2,108,139 | CN(C)c1cccc(C(=O)NCC2(N(C)C)CCCCC2)c1 |
2,108,255 | NS(=O)(=O)c1ccc(CCNc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)cc1 |
2,110,867 | Cc1cc(C)nc(-n2nc(C)c3c(C(F)F)cc(C)nc32)n1 |
2,110,952 | CCCCN1Cc2cc(C(=O)c3cc(F)ccc3O)cnc2NC1=O |
2,112,373 | O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccco3)cc(C(F)(F)F)c12 |
2,112,393 | Cc1nn(CCc2nn[nH]n2)c2nc(C(F)(F)F)cc(C(F)(F)F)c12 |
2,112,794 | O=C(NC1CC1)c1ccc(-c2nc3ccccc3s2)s1 |
2,113,113 | C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(/C#N)C(=O)c1ccccc1 |
2,113,664 | CCc1cc2c(SCC(=O)C(C#N)=C3N(C)c4ccccc4N3C)ncnc2s1 |
2,113,888 | O=C(O)c1cc2c(s1)-c1ccccc1OC2 |
2,114,458 | O=C(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2)CC1 |
2,114,543 | O=C(CSCc1nc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1 |
2,114,786 | O=c1ccc2ccc(OCc3nnc(-c4ccccc4Br)o3)cc2o1 |
2,115,268 | O=C1c2ccccc2S(=O)(=O)N1Cc1nnc(-c2ccccc2Br)o1 |
2,116,211 | Cc1ccc(O)c(C(=O)c2cnn(C(=O)Cc3csc(C)n3)c2)c1 |
2,116,215 | COc1ccc(O)c(C(=O)c2cnn(C(=O)c3cc(C)oc3C)c2)c1 |
2,116,892 | CC(=O)Nc1ccc(S(=O)(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1 |
2,117,969 | Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2c(C)cc(=O)oc2c1 |
2,118,395 | Cc1cc(C)n(-c2ccc(C(=O)Nc3sccc3C(N)=O)cc2)n1 |
2,119,318 | CC(=O)N1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 |
2,119,654 | CCn1c(=O)c(C(=O)CN2CCOCC2)c(N)n(Cc2ccccc2)c1=O |
2,120,324 | Cc1c(-c2ccccc2)sc(N)c1C(=O)N1CCOCC1 |
2,121,895 | COc1ccccc1CCC(=O)Nc1nc2ccccc2[nH]1 |
2,122,162 | Cc1noc(C)c1COC(=O)COc1ccc2c(C)cc(=O)oc2c1 |
2,122,736 | Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NCc3ccc4c(c3)OCO4)ccc12 |
2,123,716 | Cc1noc2nc(-c3cccs3)cc(-c3nnc4n3CCCCC4)c12 |
2,123,807 | COc1ccc(C(=O)Nc2cccc3c2C(=O)NC3=O)cc1S(=O)(=O)N1CCOCC1 |
2,123,860 | CCn1c(CSc2nnc3ccccn23)nc2cc(C(=O)O)ccc21 |
2,124,742 | O=C(Nc1nccs1)c1nc(-c2ccccc2)n(-c2ccccc2)n1 |
2,124,916 | NC(=O)c1ccsc1NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 |
2,125,372 | CCOC(=O)c1cc(-c2cccs2)nc2onc(C)c12 |
2,126,116 | CCn1nc(C(=O)OCc2c(C)noc2C)c2ccccc2c1=O |
2,127,084 | Cc1ccc(-c2nc(C)sc2CC(=O)NCc2ccco2)cc1 |
2,127,619 | COc1ccc2nc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)sc2c1 |
2,128,054 | O=C(c1cc2ccccc2o1)N1CCN(c2ccccc2Cl)CC1 |
2,128,293 | CCOC(=O)Nc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc(=O)oc2c1 |
2,130,720 | Cc1cc(C)n(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)n1 |
2,133,449 | Cc1ccc(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c(C)c1 |
2,133,620 | CN(CCc1ccccn1)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 |
2,135,078 | COc1ccc2[nH]c3c(=O)n(CCCCC(=O)N4CCC(C(N)=O)CC4)c(=S)[nH]c3c2c1 |
2,135,723 | N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccccc1)CCCN4CCC3 |
2,135,742 | N#Cc1ccc(NC(=O)c2cc3cc4c5c(c3oc2=N)CCCN5CCC4)cc1 |
2,139,446 | COc1ccc(OC)c(/C=c2\sc3nc(-c4cccs4)nn3c2=O)c1 |
2,141,383 | NC(=O)c1oc2ccccc2c1NC(=O)c1nc2ccccc2s1 |
2,142,239 | Cn1c(SCc2nc3ccccc3s2)nnc1-c1cccs1 |
2,143,534 | CCCOc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1OCC |
2,144,321 | CCOc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1OCC |
2,152,338 | CCCCn1/c(=N/C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 |
2,152,384 | CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N/C(=O)C(C)(C)C |
2,152,425 | CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(C)=O |
2,152,426 | CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N/C(=O)C(C)(C)C |
2,155,538 | Cn1c(SCC(=O)N2CCCCCC2)nc2c([nH]c3ccccc32)c1=O |
2,155,684 | O=C(CSc1nnc(-c2ccccc2)o1)N1CCN(c2ccccc2)CC1 |
2,155,909 | CCCn1/c(=N/C(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 |
2,155,914 | CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N\C(=O)c1ccncc1 |
2,156,314 | Cc1cc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cccc(C(F)(F)F)c2)no1 |
2,158,287 | CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N/C(=O)c1ccncc1 |
2,158,293 | CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N/C(=O)c1cccnc1 |
2,158,304 | CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccnc1 |
2,158,355 | COCCN(CCOC)C(=O)c1cc2c(=O)n3ccccc3nc2s1 |
2,160,609 | COc1cccc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)c1 |
2,161,188 | Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(F)cc1 |
2,161,248 | CCOc1ncccc1C(=O)Nc1ccc2c(C)cc(=O)oc2c1 |
2,161,627 | CCSc1nnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1 |
2,164,708 | Cc1cc(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)no1 |
2,164,709 | COC(=O)c1ccccc1NC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12 |
2,183,797 | Cc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc4c(c3)OCO4)cc2)c1C |
2,185,533 | CC(=O)Nc1cccc(-c2nnc(SCC(=O)N3CCCCC3)n2C)c1 |
2,188,061 | NC(=O)c1ccccc1N/C=C/C(=O)c1ccccc1 |
2,188,632 | CN(C)c1ccc(N/C=C/C(=O)c2ccccc2)cc1 |
2,190,180 | CC(=O)Nc1ccc(N/C=C/C(=O)C(C)(C)C)cc1 |
2,190,927 | CN(C)c1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1 |
2,191,016 | CCOC(=O)SC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)S1 |
2,192,108 | O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1 |
2,193,059 | O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(Cn2cc(Br)cn2)o1 |
2,193,273 | Cc1ccc(N2C(=O)c3cccc4c(N5CCN(C)CC5)ccc(c34)C2=O)c2cccnc12 |
2,193,330 | Cc1ccc(C(=O)/C=C/Nc2ccccc2C(N)=O)o1 |
2,193,437 | CCOc1ccc(Nc2nc(C)cc(C)c2C#N)cc1 |
2,194,569 | CCCCS(=O)(=O)c1sc2nc(C)cc(C)c2c1N |
2,196,577 | COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)N3CCOCC3)n2)cc1 |
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